diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 4b93832f4..fd6dd7692 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -3,17 +3,21 @@ def system_info (lines, type_idx_zero = False) : atom_names = [] atom_numbs = None + nelm = None for ii in lines: if 'TITEL =' in ii : # get atom names from POTCAR info, tested only for PAW_PBE ... atom_names.append(ii.split()[3]) + elif 'NELM' in ii : + nelm = int(ii.split()[2][:-1]) + break; elif 'ions per type' in ii : atom_numbs_ = [int(s) for s in ii.split()[4:]] if atom_numbs is None : atom_numbs = atom_numbs_ else : assert (atom_numbs == atom_numbs_), "in consistent numb atoms in OUTCAR" - break + assert(nelm is not None), "cannot find maximum steps for each SC iteration" assert(atom_numbs is not None), "cannot find ion type info in OUTCAR" atom_names = atom_names[:len(atom_numbs)] atom_types = [] @@ -23,7 +27,7 @@ def system_info (lines, type_idx_zero = False) : atom_types.append(idx) else : atom_types.append(idx+1) - return atom_names, atom_numbs, np.array(atom_types, dtype = int) + return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm def get_outcar_block(fp) : @@ -41,7 +45,7 @@ def get_frames (fname, begin = 0, step = 1) : fp = open(fname) blk = get_outcar_block(fp) - atom_names, atom_numbs, atom_types = system_info(blk, type_idx_zero = True) + atom_names, atom_numbs, atom_types, nelm = system_info(blk, type_idx_zero = True) ntot = sum(atom_numbs) all_coords = [] @@ -53,15 +57,16 @@ def get_frames (fname, begin = 0, step = 1) : cc = 0 while len(blk) > 0 : if cc >= begin and (cc - begin) % step == 0 : - coord, cell, energy, force, virial = analyze_block(blk, ntot) - if len(coord) == 0: - break - all_coords.append(coord) - all_cells.append(cell) - all_energies.append(energy) - all_forces.append(force) - if virial is not None : - all_virials.append(virial) + coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) + if is_converge : + if len(coord) == 0: + break + all_coords.append(coord) + all_cells.append(cell) + all_energies.append(energy) + all_forces.append(force) + if virial is not None : + all_virials.append(virial) blk = get_outcar_block(fp) cc += 1 @@ -69,15 +74,19 @@ def get_frames (fname, begin = 0, step = 1) : return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), np.array(all_virials) -def analyze_block(lines, ntot) : +def analyze_block(lines, ntot, nelm) : coord = [] cell = [] energy = None force = [] virial = None + is_converge = True + sc_index = 0 for idx,ii in enumerate(lines) : if 'Iteration' in ii: - pass + sc_index = int(ii.split()[3][:-1]) + if sc_index >= nelm: + is_converge = False elif 'free energy TOTEN' in ii: energy = float(ii.split()[4]) assert((force is not None) and len(coord) > 0 and len(cell) > 0) @@ -87,7 +96,7 @@ def analyze_block(lines, ntot) : # all_forces.append(force) # if virial is not None : # all_virials.append(virial) - return coord, cell, energy, force, virial + return coord, cell, energy, force, virial, is_converge elif 'VOLUME and BASIS' in ii: for dd in range(3) : tmp_l = lines[idx+5+dd] @@ -111,4 +120,4 @@ def analyze_block(lines, ntot) : info = [float(ss) for ss in tmp_l.split()] coord.append(info[:3]) force.append(info[3:]) - return coord, cell, energy, force, virial + return coord, cell, energy, force, virial, is_converge diff --git a/tests/poscars/OUTCAR.ch4.1step b/tests/poscars/OUTCAR.ch4.1step new file mode 100644 index 000000000..5939273df --- /dev/null +++ b/tests/poscars/OUTCAR.ch4.1step @@ -0,0 +1,710 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 12 2018 13:43:46) complex + executed on LinuxGNU date 2019.06.30 23:01:56 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE H 15Jun2001 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE H 15Jun2001 : + energy of atom 1 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 2 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + + + POSCAR: H C + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.537 0.406 0.360- 5 1.11 + 2 0.392 0.483 0.442- 5 1.07 + 3 0.557 0.565 0.443- 5 1.10 + 4 0.529 0.415 0.536- 5 1.07 + 5 0.502 0.470 0.445- 4 1.07 2 1.07 3 1.10 1 1.11 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + +Automatic generation of k-mesh. + generate k-points for: 2 2 2 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.025657 0.024355 0.025139 2.000000 + -0.025657 0.025851 0.024531 2.000000 + 0.025657 -0.025851 0.026120 2.000000 + -0.025657 -0.024355 0.025512 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 5 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 286720 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3731 + dimension x,y,z NGX = 64 NGY = 70 NGZ = 64 + dimension x,y,z NGXF= 128 NGYF= 140 NGZF= 128 + support grid NGXF= 128 NGYF= 140 NGZF= 128 + ions per type = 4 1 + NGX,Y,Z is equivalent to a cutoff of 10.92, 11.68, 10.78 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.84, 23.36, 21.55 a.u. + + SYSTEM = unknown system + POSCAR = H C + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = a normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 16.25 16.10*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 1; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 1 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 2.0000 time-step for ionic-motion + TEIN = 50.0 initial temperature + TEBEG = 50.0; TEEND = 50.0 temperature during run + SMASS = 0.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.79E+14 period in steps = 40.00 mass= 0.123E-29a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 1.00 12.01 + Ionic Valenz + ZVAL = 1.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= 50 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.31E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 191.59 1292.88 + Fermi-wavevector in a.u.,A,eV,Ry = 0.332145 0.627663 1.500997 0.110320 + Thomas-Fermi vector in A = 1.228903 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using nose mass (canonical ensemble) + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 957.93 + direct lattice vectors reciprocal lattice vectors + 9.743894238 0.000000000 0.000000000 0.102628372 -0.002993463 0.001215571 + 0.290483533 9.958984769 0.000000000 0.000000000 0.100411841 -0.001961945 + -0.111296379 0.192879596 9.871529266 0.000000000 0.000000000 0.101301427 + + length of vectors + 9.743894238 9.963220278 9.874040686 0.102679215 0.100431007 0.101301427 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.02565709 0.02435459 0.02513876 0.250 + -0.02565709 0.02585133 0.02453098 0.250 + 0.02565709 -0.02585133 0.02611974 0.250 + -0.02565709 -0.02435459 0.02551195 0.250 + + k-points in reciprocal lattice and weights: read from INCAR + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + 0.25000000 -0.25000000 0.25000000 0.250 + -0.25000000 -0.25000000 0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.53670181 0.40556903 0.35959085 + 0.39247013 0.48303140 0.44241883 + 0.55663712 0.56522110 0.44345910 + 0.52867794 0.41486114 0.53625140 + 0.50223318 0.46957273 0.44473422 + + position of ions in cartesian coordinates (Angst): + 5.30735562 4.10841355 3.54971158 + 3.91526052 4.89583589 4.36735041 + 5.53864530 5.71456258 4.37761946 + 5.21220945 4.23502774 5.29362141 + 4.98061285 4.76224781 4.39020686 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 17402 + k-point 2 : -0.2500 0.2500 0.2500 plane waves: 17395 + k-point 3 : 0.2500-0.2500 0.2500 plane waves: 17373 + k-point 4 : -0.2500-0.2500 0.2500 plane waves: 17410 + + maximum and minimum number of plane-waves per node : 4363 4328 + + maximum number of plane-waves: 17410 + maximum index in each direction: + IXMAX= 16 IYMAX= 16 IZMAX= 15 + IXMIN= -16 IYMIN= -16 IZMIN= -16 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 51154. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 2583. kBytes + fftplans : 7000. kBytes + grid : 11005. kBytes + one-center: 6. kBytes + wavefun : 560. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 31 NGY = 33 NGZ = 33 + (NGX =128 NGY =140 NGZ =128) + gives a total of 33759 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 278 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.180 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0017: real time 0.0017 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1817: real time 0.1822 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDAV: cpu time 0.2893: real time 0.2901 + DOS: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.4731: real time 0.4742 + + eigenvalue-minimisations : 96 + total energy-change (2. order) : 0.1825454E+02 (-0.1921091E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = -0.02830882 + eigenvalues EBANDS = -85.86957830 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 18.25453698 eV + + energy without entropy = 18.28284580 energy(sigma->0) = 18.26397326 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the test charge is 1.0000) + 1 -46.2445 2 -46.8992 3 -46.3829 4 -46.9763 5 -66.5606 + + + + E-fermi : -0.7031 XC(G=0): -1.0134 alpha+bet : -0.2199 + + + k-point 1 : 0.2500 0.2500 0.2500 + band No. band energies occupation + 1 -21.7300 2.00000 + 2 -10.5648 2.00000 + 3 -8.4339 2.00000 + 4 -5.7385 2.00000 + 5 -0.6264 0.40085 + 6 0.7016 -0.00000 + 7 1.1727 -0.00000 + 8 1.5725 -0.00000 + + k-point 2 : -0.2500 0.2500 0.2500 + band No. band energies occupation + 1 -18.7285 2.00000 + 2 -3.5432 2.00000 + 3 -1.8050 2.00000 + 4 -0.1610 -0.00086 + 5 1.0832 -0.00000 + 6 1.4127 -0.00000 + 7 1.9104 -0.00000 + 8 2.7673 -0.00000 + + k-point 3 : 0.2500 -0.2500 0.2500 + band No. band energies occupation + 1 -21.4404 2.00000 + 2 -9.6555 2.00000 + 3 -8.5898 2.00000 + 4 -6.3687 2.00000 + 5 -0.6134 0.31946 + 6 0.7513 -0.00000 + 7 1.2404 -0.00000 + 8 1.3467 -0.00000 + + k-point 4 : -0.2500 -0.2500 0.2500 + band No. band energies occupation + 1 -21.8152 2.00000 + 2 -11.8061 2.00000 + 3 -11.2025 2.00000 + 4 -9.6220 2.00000 + 5 -0.7367 1.28055 + 6 0.5891 -0.00000 + 7 0.7854 -0.00000 + 8 1.1044 -0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + -2.418 -4.179 -0.001 -0.001 0.000 + -4.179 -7.135 -0.003 -0.004 0.001 + -0.001 -0.003 -0.335 0.003 -0.001 + -0.001 -0.004 0.003 -0.333 -0.001 + 0.000 0.001 -0.001 -0.001 -0.336 + total augmentation occupancy for first ion, spin component: 1 + 1.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 0.000 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0247: real time 0.0247 + FORLOC: cpu time 0.0069: real time 0.0069 + FORNL : cpu time 0.0227: real time 0.0228 + STRESS: cpu time 0.2152: real time 0.2158 + FORCOR: cpu time 0.1735: real time 0.1739 + FORHAR: cpu time 0.0646: real time 0.0648 + MIXING: cpu time 0.0056: real time 0.0056 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 0.25289 0.25289 0.25289 + Ewald 47.11630 41.60743 39.69059 2.02697 0.34861 -1.12592 + Hartree 51.33283 47.33812 46.28243 -0.28256 -0.05882 -0.87347 + E(xc) -24.14302 -24.14238 -24.16612 0.01358 0.01130 -0.01262 + Local -149.48371 -139.52681 -137.55255 0.18674 1.01058 1.39855 + n-local -3.62425 -3.42122 -3.62729 0.13951 0.17171 -0.18970 + augment 0.30733 0.30575 0.30660 -0.00212 -0.00113 0.00366 + Kinetic 58.78475 58.12842 58.37042 -0.96381 -0.22122 1.15210 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -19.45689 -19.45780 -20.44303 1.11831 1.26104 0.35259 + in kB -32.54257 -32.54409 -34.19194 1.87042 2.10914 0.58973 + external pressure = -33.09 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.03 kB + total pressure = -33.06 kB + Total+kin. -32.527 -32.493 -34.172 1.853 2.121 0.596 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 957.93 + direct lattice vectors reciprocal lattice vectors + 9.743894238 0.000000000 0.000000000 0.102628372 -0.002993463 0.001215571 + 0.290483533 9.958984769 0.000000000 0.000000000 0.100411841 -0.001961945 + -0.111296379 0.192879596 9.871529266 0.000000000 0.000000000 0.101301427 + + length of vectors + 9.743894238 9.963220278 9.874040686 0.102679215 0.100431007 0.101301427 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.858E+01 0.177E+02 0.237E+02 0.166E+02 -.331E+02 -.433E+02 -.626E+00 0.137E+01 0.181E+01 -.240E+01 0.472E+01 0.588E+01 + 0.313E+02 -.390E+01 0.130E+01 -.599E+02 0.800E+01 -.164E+01 0.286E+01 -.271E+00 0.119E+00 0.813E+01 -.112E+01 0.105E-01 + -.156E+02 -.269E+02 0.419E+00 0.289E+02 0.499E+02 -.914E+00 -.128E+01 -.213E+01 -.158E-01 -.394E+01 -.689E+01 0.570E-01 + -.681E+01 0.154E+02 -.272E+02 0.133E+02 -.298E+02 0.515E+02 -.553E+00 0.143E+01 -.252E+01 -.170E+01 0.404E+01 -.686E+01 + -.224E+01 -.356E+01 0.617E+01 0.117E+01 0.494E+01 -.568E+01 0.569E+00 0.172E+00 -.426E+00 0.990E+00 0.485E-01 -.144E+01 + ----------------------------------------------------------------------------------------------- + -.194E+01 -.128E+01 0.445E+01 0.000E+00 -.355E-14 0.000E+00 0.967E+00 0.574E+00 -.103E+01 0.109E+01 0.795E+00 -.235E+01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.30736 4.10841 3.54971 5.015184 -9.288135 -11.868920 + 3.91526 4.89584 4.36735 -17.706628 2.706202 -0.211675 + 5.53865 5.71456 4.37762 8.110414 14.059300 -0.453800 + 5.21221 4.23503 5.29362 4.207091 -8.982089 14.972994 + 4.98061 4.76225 4.39021 0.486103 1.596214 -1.368809 + ----------------------------------------------------------------------------------- + total drift: 0.112164 0.091491 1.069790 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = 18.25453698 eV + + energy without entropy= 18.28284580 energy(sigma->0) = 18.26397326 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.1718: real time 0.1723 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 860516091 0 0 + RANDOM_SEED = 860516091 30 0 + IONSTEP: cpu time 0.0024: real time 0.0024 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = 18.254537 see above + kinetic energy EKIN = **************** + kin. lattice EKIN_LAT= 0.000000 (temperature******** K) + nose potential ES = 0.000000 + nose kinetic EPS = **************** + --------------------------------------------------- + total energy ETOTAL = **************** eV + + maximum distance moved by ions : 0.56E+50 + + + mean value of Nose-termostat :********** mean value of :********** + mean temperature /<1/S> :********** + + WAVPRE: cpu time 0.0429: real time 0.0430 + FEWALD: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0270: real time 0.0271 + LOOP+: cpu time 1.2345: real time 1.2375 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 52274. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 2583. kBytes + fftplans : 7000. kBytes + grid : 11005. kBytes + one-center: 6. kBytes + wavefun : 1680. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 1.979 + User time (sec): 1.861 + System time (sec): 0.118 + Elapsed time (sec): 1.987 + + Maximum memory used (kb): 46628. + Average memory used (kb): 0. + + Minor page faults: 19008 + Major page faults: 0 + Voluntary context switches: 37 diff --git a/tests/poscars/OUTCAR.ch4.unconverged b/tests/poscars/OUTCAR.ch4.unconverged new file mode 100644 index 000000000..f623fec93 --- /dev/null +++ b/tests/poscars/OUTCAR.ch4.unconverged @@ -0,0 +1,3133 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 12 2018 13:43:46) complex + executed on LinuxGNU date 2019.06.30 23:05:26 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE H 15Jun2001 + POTCAR: PAW_PBE C 08Apr2002 + POTCAR: PAW_PBE H 15Jun2001 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_PBE C 08Apr2002 + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE H 15Jun2001 : + energy of atom 1 EATOM= -12.4884 + kinetic energy error for atom= 0.0098 (will be added to EATOM!!) + PAW_PBE C 08Apr2002 : + energy of atom 2 EATOM= -147.1560 + kinetic energy error for atom= 0.0288 (will be added to EATOM!!) + + + POSCAR: H C + positions in cartesian coordinates + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.537 0.406 0.360- 5 1.11 + 2 0.392 0.483 0.442- 5 1.07 + 3 0.557 0.565 0.443- 5 1.10 + 4 0.529 0.415 0.536- 5 1.07 + 5 0.502 0.470 0.445- 4 1.07 2 1.07 3 1.10 1 1.11 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + +Automatic generation of k-mesh. + generate k-points for: 2 2 2 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 4 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.250000 0.250000 0.250000 2.000000 + -0.250000 0.250000 0.250000 2.000000 + 0.250000 -0.250000 0.250000 2.000000 + -0.250000 -0.250000 0.250000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.025657 0.024355 0.025139 2.000000 + -0.025657 0.025851 0.024531 2.000000 + 0.025657 -0.025851 0.026120 2.000000 + -0.025657 -0.024355 0.025512 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 5 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 286720 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3731 + dimension x,y,z NGX = 64 NGY = 70 NGZ = 64 + dimension x,y,z NGXF= 128 NGYF= 140 NGZF= 128 + support grid NGXF= 128 NGYF= 140 NGZF= 128 + ions per type = 4 1 + NGX,Y,Z is equivalent to a cutoff of 10.92, 11.68, 10.78 a.u. + NGXF,Y,Z is equivalent to a cutoff of 21.84, 23.36, 21.55 a.u. + + SYSTEM = unknown system + POSCAR = H C + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = a normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 16.25 16.10*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 15; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-04 stopping-criterion for IOM + NSW = 3 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 2.0000 time-step for ionic-motion + TEIN = 50.0 initial temperature + TEBEG = 50.0; TEEND = 50.0 temperature during run + SMASS = 0.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.79E+14 period in steps = 40.00 mass= 0.123E-29a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 1.00 12.01 + Ionic Valenz + ZVAL = 1.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= 50 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.31E-07 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 191.59 1292.88 + Fermi-wavevector in a.u.,A,eV,Ry = 0.332145 0.627663 1.500997 0.110320 + Thomas-Fermi vector in A = 1.228903 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using nose mass (canonical ensemble) + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 1 SIGMA = 0.20 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 957.93 + direct lattice vectors reciprocal lattice vectors + 9.743894238 0.000000000 0.000000000 0.102628372 -0.002993463 0.001215571 + 0.290483533 9.958984769 0.000000000 0.000000000 0.100411841 -0.001961945 + -0.111296379 0.192879596 9.871529266 0.000000000 0.000000000 0.101301427 + + length of vectors + 9.743894238 9.963220278 9.874040686 0.102679215 0.100431007 0.101301427 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.02565709 0.02435459 0.02513876 0.250 + -0.02565709 0.02585133 0.02453098 0.250 + 0.02565709 -0.02585133 0.02611974 0.250 + -0.02565709 -0.02435459 0.02551195 0.250 + + k-points in reciprocal lattice and weights: read from INCAR + 0.25000000 0.25000000 0.25000000 0.250 + -0.25000000 0.25000000 0.25000000 0.250 + 0.25000000 -0.25000000 0.25000000 0.250 + -0.25000000 -0.25000000 0.25000000 0.250 + + position of ions in fractional coordinates (direct lattice) + 0.53670181 0.40556903 0.35959085 + 0.39247013 0.48303140 0.44241883 + 0.55663712 0.56522110 0.44345910 + 0.52867794 0.41486114 0.53625140 + 0.50223318 0.46957273 0.44473422 + + position of ions in cartesian coordinates (Angst): + 5.30735562 4.10841355 3.54971158 + 3.91526052 4.89583589 4.36735041 + 5.53864530 5.71456258 4.37761946 + 5.21220945 4.23502774 5.29362141 + 4.98061285 4.76224781 4.39020686 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.2500 0.2500 0.2500 plane waves: 17402 + k-point 2 : -0.2500 0.2500 0.2500 plane waves: 17395 + k-point 3 : 0.2500-0.2500 0.2500 plane waves: 17373 + k-point 4 : -0.2500-0.2500 0.2500 plane waves: 17410 + + maximum and minimum number of plane-waves per node : 4363 4328 + + maximum number of plane-waves: 17410 + maximum index in each direction: + IXMAX= 16 IYMAX= 16 IZMAX= 15 + IXMIN= -16 IYMIN= -16 IZMIN= -16 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 51154. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 2583. kBytes + fftplans : 7000. kBytes + grid : 11005. kBytes + one-center: 6. kBytes + wavefun : 560. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 31 NGY = 33 NGZ = 33 + (NGX =128 NGY =140 NGZ =128) + gives a total of 33759 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 278 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.180 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0037: real time 0.0037 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1774: real time 0.1778 + SETDIJ: cpu time 0.0040: real time 0.0040 + EDDAV: cpu time 0.2938: real time 0.2955 + DOS: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.4755: real time 0.4777 + + eigenvalue-minimisations : 96 + total energy-change (2. order) : 0.1825454E+02 (-0.1921091E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = -0.02830882 + eigenvalues EBANDS = -85.86957830 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 18.25453698 eV + + energy without entropy = 18.28284580 energy(sigma->0) = 18.26397326 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.2774: real time 0.2809 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.2777: real time 0.2811 + + eigenvalue-minimisations : 80 + total energy-change (2. order) :-0.4117663E+02 (-0.3575612E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = 0.00289895 + eigenvalues EBANDS = -127.07741695 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -22.92209389 eV + + energy without entropy = -22.92499284 energy(sigma->0) = -22.92306020 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.2068: real time 0.2073 + DOS: cpu time 0.0004: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.2072: real time 0.2078 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.4502744E+01 (-0.4512769E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = 0.02159338 + eigenvalues EBANDS = -131.59885495 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.42483746 eV + + energy without entropy = -27.44643084 energy(sigma->0) = -27.43203526 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.3997: real time 0.4007 + DOS: cpu time 0.0003: real time 0.0003 + -------------------------------------------- + LOOP: cpu time 0.4000: real time 0.4010 + + eigenvalue-minimisations : 128 + total energy-change (2. order) :-0.1747950E+00 (-0.1739693E+00) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = 0.02229620 + eigenvalues EBANDS = -131.77435276 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.59963246 eV + + energy without entropy = -27.62192866 energy(sigma->0) = -27.60706453 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.3161: real time 0.3168 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0225: real time 0.0226 + MIXING: cpu time 0.0040: real time 0.0041 + -------------------------------------------- + LOOP: cpu time 0.3429: real time 0.3438 + + eigenvalue-minimisations : 96 + total energy-change (2. order) :-0.4738813E-04 (-0.4738918E-04) + number of electron 8.0000003 magnetization + augmentation part 0.2277841 magnetization + + Broyden mixing: + rms(total) = 0.88558E+00 rms(broyden)= 0.88535E+00 + rms(prec ) = 0.12636E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -242.99737715 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.04571047 + PAW double counting = 117.05815612 -117.66307307 + entropy T*S EENTRO = 0.02229651 + eigenvalues EBANDS = -131.77440046 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.59967985 eV + + energy without entropy = -27.62197635 energy(sigma->0) = -27.60711202 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.1819: real time 0.1824 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0486: real time 0.0487 + RMM-DIIS: cpu time 0.2269: real time 0.2289 + ORTHCH: cpu time 0.0027: real time 0.0027 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0201: real time 0.0202 + MIXING: cpu time 0.0051: real time 0.0052 + -------------------------------------------- + LOOP: cpu time 0.4874: real time 0.4902 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.2980811E+01 (-0.5528858E+00) + number of electron 8.0000003 magnetization + augmentation part 0.2006878 magnetization + + Broyden mixing: + rms(total) = 0.43557E+00 rms(broyden)= 0.43548E+00 + rms(prec ) = 0.56901E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3056 + 1.3056 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -263.00162520 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 23.25972544 + PAW double counting = 240.71713895 -241.50072217 + entropy T*S EENTRO = 0.02810891 + eigenvalues EBANDS = -109.83050209 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.61886844 eV + + energy without entropy = -24.64697735 energy(sigma->0) = -24.62823807 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.1926: real time 0.1940 + SETDIJ: cpu time 0.0019: real time 0.0019 + EDDIAG: cpu time 0.0493: real time 0.0495 + RMM-DIIS: cpu time 0.2239: real time 0.2257 + ORTHCH: cpu time 0.0017: real time 0.0017 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0233: real time 0.0233 + MIXING: cpu time 0.0045: real time 0.0045 + -------------------------------------------- + LOOP: cpu time 0.4975: real time 0.5009 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.5070382E+00 (-0.1271103E+00) + number of electron 8.0000003 magnetization + augmentation part 0.1899166 magnetization + + Broyden mixing: + rms(total) = 0.23118E+00 rms(broyden)= 0.23112E+00 + rms(prec ) = 0.28062E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8134 + 1.4689 2.1578 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -274.88644105 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.13085132 + PAW double counting = 371.06447078 -371.88923768 + entropy T*S EENTRO = 0.02974894 + eigenvalues EBANDS = -98.27023030 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.11183026 eV + + energy without entropy = -24.14157921 energy(sigma->0) = -24.12174658 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.1781: real time 0.1785 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0402: real time 0.0403 + RMM-DIIS: cpu time 0.2226: real time 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= 480.13353303 -480.92696592 + entropy T*S EENTRO = 0.03228481 + eigenvalues EBANDS = -93.40677014 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.96776121 eV + + energy without entropy = -24.00004602 energy(sigma->0) = -23.97852281 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2043: real time 0.2048 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0264: real time 0.0265 + RMM-DIIS: cpu time 0.1634: real time 0.1638 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0186: real time 0.0186 + MIXING: cpu time 0.0033: real time 0.0033 + -------------------------------------------- + LOOP: cpu time 0.4201: real time 0.4211 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.7469015E-02 (-0.1006394E-02) + number of electron 8.0000003 magnetization + augmentation part 0.1881923 magnetization + + Broyden mixing: + rms(total) = 0.21264E-01 rms(broyden)= 0.21228E-01 + rms(prec ) = 0.46982E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2869 + 2.1794 1.4272 0.9446 0.5965 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -280.97824266 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.70377874 + PAW double counting = 484.59054880 -485.38511800 + entropy T*S EENTRO = 0.03166754 + eigenvalues EBANDS = -92.63193434 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.96029220 eV + + energy without entropy = -23.99195974 energy(sigma->0) = -23.97084804 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.1427: real time 0.1430 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0258: real time 0.0264 + RMM-DIIS: cpu time 0.1606: real time 0.1611 + ORTHCH: cpu time 0.0021: real time 0.0021 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0180: real time 0.0181 + MIXING: cpu time 0.0031: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 0.3543: real time 0.3557 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.2301730E-02 (-0.3332354E-03) + number of electron 8.0000003 magnetization + augmentation part 0.1877042 magnetization + + Broyden mixing: + rms(total) = 0.16308E-01 rms(broyden)= 0.16306E-01 + rms(prec ) = 0.36672E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6674 + 2.7424 2.7424 1.3233 0.9418 0.5870 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -281.79265464 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.74236120 + PAW double counting = 484.47918831 -485.27512136 + entropy T*S EENTRO = 0.03217414 + eigenvalues EBANDS = -91.85294584 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.95799047 eV + + energy without entropy = -23.99016460 energy(sigma->0) = -23.96871518 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) 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--------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -283.59934727 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.80871903 + PAW double counting = 474.60259973 -475.39736384 + entropy T*S EENTRO = 0.03368928 + eigenvalues EBANDS = -90.10900436 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.95169971 eV + + energy without entropy = -23.98538899 energy(sigma->0) = -23.96292947 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.1368: real time 0.1372 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0262: real time 0.0263 + RMM-DIIS: cpu time 0.1688: real time 0.1692 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0177: real time 0.0177 + MIXING: cpu time 0.0034: real time 0.0034 + -------------------------------------------- + LOOP: cpu time 0.3568: real time 0.3577 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.2416755E-02 (-0.7311152E-04) + number of electron 8.0000003 magnetization + augmentation part 0.1871960 magnetization + + Broyden mixing: + rms(total) = 0.51373E-02 rms(broyden)= 0.51336E-02 + rms(prec ) = 0.11214E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9685 + 4.7091 2.9412 2.3271 1.3281 0.9492 0.9492 0.5753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 128.41436233 + -Hartree energ DENC = -283.80773086 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.82531103 + PAW double counting = 479.10091894 -479.89357442 + entropy T*S EENTRO = 0.03387764 + eigenvalues EBANDS = -89.92192653 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.95411646 eV + + energy without entropy = -23.98799410 energy(sigma->0) = -23.96540901 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.1311: real time 0.1314 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0269: real time 0.0269 + RMM-DIIS: cpu time 0.1688: real time 0.1693 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0182: real time 0.0182 + MIXING: cpu time 0.0039: real time 0.0039 + -------------------------------------------- + LOOP: cpu time 0.3528: real time 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free energy TOTEN = -23.96208995 eV + + energy without entropy = -23.99640526 energy(sigma->0) = -23.97352839 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.1327: real time 0.1330 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0271: real time 0.0271 + RMM-DIIS: cpu time 0.1703: real time 0.1707 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0186: real time 0.0187 + MIXING: cpu time 0.0037: real time 0.0037 + -------------------------------------------- + LOOP: cpu time 0.3564: real time 0.3573 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.9322223E-03 (-0.3573996E-04) + number of electron 8.0000003 magnetization + augmentation part 0.1871176 magnetization + + Broyden mixing: + rms(total) = 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0.133E+02 -.298E+02 0.515E+02 -.124E+01 0.285E+01 -.492E+01 -.145E-02 0.415E-02 -.644E-02 + -.114E+01 -.389E+01 0.497E+01 0.117E+01 0.494E+01 -.568E+01 0.539E+00 -.691E+00 -.689E-01 0.396E-02 -.240E-02 -.351E-01 + ----------------------------------------------------------------------------------------------- + -.884E+00 0.160E+00 0.987E+00 0.000E+00 -.355E-14 0.000E+00 0.878E+00 -.158E+00 -.943E+00 0.440E-02 -.157E-02 -.429E-01 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.30736 4.10841 3.54971 -0.025750 0.292426 0.248964 + 3.91526 4.89584 4.36735 -0.595966 0.255784 -0.128361 + 5.53865 5.71456 4.37762 -0.264986 -0.295708 -0.167875 + 5.21221 4.23503 5.29362 0.315163 -0.602882 0.858830 + 4.98061 4.76225 4.39021 0.570616 0.351416 -0.810504 + ----------------------------------------------------------------------------------- + total drift: -0.000923 0.001036 0.001054 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.96537837 eV + + energy without entropy= -23.99972746 energy(sigma->0) = -23.97682807 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.1195: real time 0.1198 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 860726899 0 0 + RANDOM_SEED = 860726899 30 0 + IONSTEP: cpu time 0.0020: real time 0.0020 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.965378 see above + kinetic energy EKIN = 0.049996 + kin. lattice EKIN_LAT= 0.000000 (temperature 96.70 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000070 + --------------------------------------------------- + total energy ETOTAL = -23.915312 eV + + maximum distance moved by ions : 0.59E-02 + + + mean value of Nose-termostat : 1.012 mean value of : 96.696 + mean temperature /<1/S> : 96.696 + + WAVPRE: cpu time 0.0388: real time 0.0389 + FEWALD: cpu time 0.0003: real time 0.0003 + ORTHCH: cpu time 0.0154: real time 0.0154 + LOOP+: cpu time 6.3067: real time 6.3309 + + +--------------------------------------- Iteration 2( 1) --------------------------------------- + + + POTLOK: cpu time 0.1212: real time 0.1215 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDAV: cpu time 0.1669: real time 0.1673 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0159: real time 0.0159 + MIXING: cpu time 0.0031: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 0.3109: real time 0.3117 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.2505853E-01 (-0.3098311E+00) + number of electron 7.9999999 magnetization + augmentation part 0.1838510 magnetization + + Broyden mixing: + rms(total) = 0.71103E-01 rms(broyden)= 0.71031E-01 + rms(prec ) = 0.86054E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.82785096 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.74941081 + PAW double counting = 476.48038568 -477.27357298 + entropy T*S EENTRO = 0.01194604 + eigenvalues EBANDS = -88.76822092 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98808070 eV + + energy without entropy = -24.00002674 energy(sigma->0) = -23.99206272 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 2) --------------------------------------- + + + POTLOK: cpu time 0.1203: real time 0.1206 + SETDIJ: cpu time 0.0033: real time 0.0033 + EDDIAG: cpu time 0.0275: real time 0.0276 + RMM-DIIS: cpu time 0.1570: real time 0.1574 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0167: real time 0.0168 + MIXING: cpu time 0.0040: real time 0.0040 + -------------------------------------------- + LOOP: cpu time 0.3311: real time 0.3320 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.4630675E-02 (-0.1020280E-01) + number of electron 7.9999999 magnetization + augmentation part 0.1846513 magnetization + + Broyden mixing: + rms(total) = 0.51281E-01 rms(broyden)= 0.51266E-01 + rms(prec ) = 0.61510E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0586 + 6.2708 3.9728 2.4621 2.4621 1.7712 0.5771 1.2391 0.9779 0.9779 1.0417 + 0.8925 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -281.96557586 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.70481595 + PAW double counting = 470.31005392 -471.09384495 + entropy T*S EENTRO = 0.01177252 + eigenvalues EBANDS = -89.59049324 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98345003 eV + + energy without entropy = -23.99522255 energy(sigma->0) = -23.98737420 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 3) --------------------------------------- + + + POTLOK: cpu time 0.1230: real time 0.1233 + SETDIJ: cpu time 0.0033: real time 0.0033 + EDDIAG: cpu time 0.0297: real time 0.0298 + RMM-DIIS: cpu time 0.1504: real time 0.1508 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0160: real time 0.0160 + MIXING: cpu time 0.0084: real time 0.0085 + -------------------------------------------- + LOOP: cpu time 0.3329: real time 0.3336 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1025347E-02 (-0.1654987E-02) + number of electron 7.9999999 magnetization + augmentation part 0.1851416 magnetization + + Broyden mixing: + rms(total) = 0.38267E-01 rms(broyden)= 0.38263E-01 + rms(prec ) = 0.47517E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0392 + 6.3426 4.0861 2.5312 2.3668 2.3668 0.5770 1.2381 0.9955 0.9955 1.0440 + 1.0440 0.8832 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.18202811 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.73550442 + PAW double counting = 469.65284660 -470.43236242 + entropy T*S EENTRO = 0.01172546 + eigenvalues EBANDS = -89.40998296 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98447538 eV + + energy without entropy = -23.99620083 energy(sigma->0) = -23.98838386 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 4) --------------------------------------- + + + POTLOK: cpu time 0.1328: real time 0.1331 + SETDIJ: cpu time 0.0034: real time 0.0034 + EDDIAG: cpu time 0.0275: real time 0.0276 + RMM-DIIS: cpu time 0.1487: real time 0.1490 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0157: real time 0.0157 + MIXING: cpu time 0.0044: real time 0.0044 + -------------------------------------------- + LOOP: cpu time 0.3346: real time 0.3353 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.2616055E-02 (-0.6212000E-03) + number of electron 7.9999999 magnetization + augmentation part 0.1848326 magnetization + + Broyden mixing: + rms(total) = 0.15060E-01 rms(broyden)= 0.15058E-01 + rms(prec ) = 0.19467E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0285 + 6.2941 4.0970 2.6683 2.2184 2.2184 2.1221 0.5770 0.9934 0.9934 1.1631 + 1.1631 0.8560 1.0061 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.32821713 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.72918137 + PAW double counting = 462.71910527 -463.50416921 + entropy T*S EENTRO = 0.01178058 + eigenvalues EBANDS = -89.24936184 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98185932 eV + + energy without entropy = -23.99363990 energy(sigma->0) = -23.98578618 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 5) --------------------------------------- + + + POTLOK: cpu time 0.1253: real time 0.1256 + SETDIJ: cpu time 0.0031: real time 0.0031 + EDDIAG: cpu time 0.0275: real time 0.0275 + RMM-DIIS: cpu time 0.1473: real time 0.1477 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 0.0223: real time 0.0223 + MIXING: cpu time 0.0049: real time 0.0050 + -------------------------------------------- + LOOP: cpu time 0.3332: real time 0.3340 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.2816014E-02 (-0.4905637E-03) + number of electron 7.9999999 magnetization + augmentation part 0.1845672 magnetization + + Broyden mixing: + rms(total) = 0.10114E-01 rms(broyden)= 0.10110E-01 + rms(prec ) = 0.12097E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0302 + 6.2919 4.0922 2.7801 2.5134 2.2428 1.8417 1.8417 0.5771 1.2865 0.9860 + 0.9860 1.0657 1.0185 0.8993 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21981706 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.70897745 + PAW double counting = 460.48244694 -461.27002163 + entropy T*S EENTRO = 0.01194342 + eigenvalues EBANDS = -89.33802610 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98467533 eV + + energy without entropy = -23.99661876 energy(sigma->0) = -23.98865648 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 6) --------------------------------------- + + + POTLOK: cpu time 0.1272: real time 0.1275 + SETDIJ: cpu time 0.0032: real time 0.0032 + EDDIAG: cpu time 0.0289: real time 0.0289 + RMM-DIIS: cpu time 0.1482: real time 0.1486 + ORTHCH: cpu time 0.0019: real time 0.0019 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0163: real time 0.0163 + MIXING: cpu time 0.0066: real time 0.0066 + -------------------------------------------- + LOOP: cpu time 0.3325: real time 0.3333 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.6623783E-03 (-0.9826874E-04) + number of electron 7.9999999 magnetization + augmentation part 0.1846470 magnetization + + Broyden mixing: + rms(total) = 0.24866E-02 rms(broyden)= 0.24857E-02 + rms(prec ) = 0.32662E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0997 + 6.5393 4.2523 3.0568 2.9939 2.4128 2.2368 1.9996 0.5770 1.2800 1.2800 + 0.9777 0.9777 0.8734 1.0314 1.0068 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.18243072 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71501848 + PAW double counting = 464.37180309 -465.15691149 + entropy T*S EENTRO = 0.01201827 + eigenvalues EBANDS = -89.38465697 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98533771 eV + + energy without entropy = -23.99735598 energy(sigma->0) = -23.98934380 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 7) --------------------------------------- + + + POTLOK: cpu time 0.1443: real time 0.1447 + SETDIJ: cpu time 0.0021: real time 0.0021 + EDDIAG: cpu time 0.0277: real time 0.0277 + RMM-DIIS: cpu time 0.1405: real time 0.1409 + ORTHCH: cpu time 0.0027: real time 0.0027 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0154: real time 0.0155 + MIXING: cpu time 0.0047: real time 0.0047 + -------------------------------------------- + LOOP: cpu time 0.3376: real time 0.3384 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.3308063E-03 (-0.8075928E-05) + number of electron 7.9999999 magnetization + augmentation part 0.1846207 magnetization + + Broyden mixing: + rms(total) = 0.71767E-03 rms(broyden)= 0.71729E-03 + rms(prec ) = 0.10886E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0478 + 6.5014 4.1564 3.3054 2.7520 2.4150 2.3257 2.0441 0.5771 1.3557 1.3557 + 0.8323 1.0841 1.0841 0.9826 0.9826 1.0115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.23263487 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71641692 + PAW double counting = 464.13635726 -464.92208795 + entropy T*S EENTRO = 0.01205418 + eigenvalues EBANDS = -89.33559569 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98566852 eV + + energy without entropy = -23.99772270 energy(sigma->0) = -23.98968658 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 8) --------------------------------------- + + + POTLOK: cpu time 0.1237: real time 0.1240 + SETDIJ: cpu time 0.0019: real time 0.0019 + EDDIAG: cpu time 0.0274: real time 0.0274 + RMM-DIIS: cpu time 0.1440: real time 0.1443 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0160: real time 0.0160 + MIXING: cpu time 0.0049: real time 0.0050 + -------------------------------------------- + LOOP: cpu time 0.3199: real time 0.3207 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1271923E-03 (-0.2990770E-05) + number of electron 7.9999999 magnetization + augmentation part 0.1845875 magnetization + + Broyden mixing: + rms(total) = 0.11661E-02 rms(broyden)= 0.11660E-02 + rms(prec ) = 0.15588E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0967 + 6.4759 4.2775 4.0635 2.2818 2.2818 2.4379 2.4379 2.3192 0.5770 1.2740 + 1.2740 0.9966 0.9966 0.8792 1.0302 1.0302 1.0115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.23620824 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71608033 + PAW double counting = 463.94745915 -464.73341859 + entropy T*S EENTRO = 0.01204774 + eigenvalues EBANDS = -89.33157775 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98579571 eV + + energy without entropy = -23.99784346 energy(sigma->0) = -23.98981163 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 9) --------------------------------------- + + + POTLOK: cpu time 0.1253: real time 0.1256 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0272: real time 0.0273 + RMM-DIIS: cpu time 0.1478: real time 0.1484 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0003: real time 0.0006 + CHARGE: cpu time 0.0160: real time 0.0161 + MIXING: cpu time 0.0049: real time 0.0049 + -------------------------------------------- + LOOP: cpu time 0.3250: real time 0.3263 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.9526337E-04 (-0.5451156E-05) + number of electron 7.9999999 magnetization + augmentation part 0.1846295 magnetization + + Broyden mixing: + rms(total) = 0.72406E-03 rms(broyden)= 0.72389E-03 + rms(prec ) = 0.97595E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0319 + 6.6396 4.3846 3.7045 2.2750 2.2750 2.4706 2.4706 2.3562 0.5770 1.2495 + 1.2495 1.1056 1.1056 0.9944 0.9944 1.0125 0.8775 0.8328 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.19861143 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71466852 + PAW double counting = 464.03673399 -464.82224995 + entropy T*S EENTRO = 0.01202701 + eigenvalues EBANDS = -89.36828076 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98589098 eV + + energy without entropy = -23.99791799 energy(sigma->0) = -23.98989998 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 10) --------------------------------------- + + + POTLOK: cpu time 0.1275: real time 0.1278 + SETDIJ: cpu time 0.0021: real time 0.0021 + EDDIAG: cpu time 0.0274: real time 0.0274 + RMM-DIIS: cpu time 0.1434: real time 0.1437 + ORTHCH: cpu time 0.0018: real time 0.0018 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0168: real time 0.0169 + MIXING: cpu time 0.0052: real time 0.0053 + -------------------------------------------- + LOOP: cpu time 0.3244: real time 0.3252 + + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.7935999E-05 (-0.4073951E-06) + number of electron 7.9999999 magnetization + augmentation part 0.1846195 magnetization + + Broyden mixing: + rms(total) = 0.26791E-03 rms(broyden)= 0.26790E-03 + rms(prec ) = 0.38101E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1588 + 7.3403 5.2386 4.0237 2.6130 2.6130 2.3891 2.3408 2.1766 2.1766 0.5770 + 1.2482 1.2482 0.9982 0.9982 0.8772 1.0789 1.0789 0.9915 1.0095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21566985 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71541047 + PAW double counting = 464.02378664 -464.80948151 + entropy T*S EENTRO = 0.01202663 + eigenvalues EBANDS = -89.35179293 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98589891 eV + + energy without entropy = -23.99792554 energy(sigma->0) = -23.98990779 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 11) --------------------------------------- + + + POTLOK: cpu time 0.1270: real time 0.1273 + SETDIJ: cpu time 0.0020: real time 0.0020 + EDDIAG: cpu time 0.0272: real time 0.0273 + RMM-DIIS: cpu time 0.1372: real time 0.1375 + ORTHCH: cpu time 0.0021: real time 0.0021 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0169: real time 0.0170 + MIXING: cpu time 0.0059: real time 0.0059 + -------------------------------------------- + LOOP: cpu time 0.3186: real time 0.3193 + + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.2107908E-04 (-0.6232890E-06) + number of electron 7.9999999 magnetization + augmentation part 0.1846027 magnetization + + Broyden mixing: + rms(total) = 0.26716E-03 rms(broyden)= 0.26706E-03 + rms(prec ) = 0.36423E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1241 + 7.2951 5.2679 4.1547 2.7505 2.7505 2.4342 2.3035 2.2337 2.2337 0.5770 + 1.2623 1.2623 1.0169 1.0169 0.8846 0.8846 1.0620 1.0620 1.0148 1.0148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.22184450 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71555132 + PAW double counting = 463.95940904 -464.74521362 + entropy T*S EENTRO = 0.01202641 + eigenvalues EBANDS = -89.34567027 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98591999 eV + + energy without entropy = -23.99794640 energy(sigma->0) = -23.98992879 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 12) --------------------------------------- + + + POTLOK: cpu time 0.1350: real time 0.1353 + SETDIJ: cpu time 0.0024: real time 0.0024 + EDDIAG: cpu time 0.0280: real time 0.0281 + RMM-DIIS: cpu time 0.1207: real time 0.1209 + ORTHCH: cpu time 0.0020: real time 0.0020 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0157: real time 0.0157 + MIXING: cpu time 0.0056: real time 0.0056 + -------------------------------------------- + LOOP: cpu time 0.3095: real time 0.3103 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.8570219E-05 (-0.1722351E-06) + number of electron 7.9999999 magnetization + augmentation part 0.1846093 magnetization + + Broyden mixing: + rms(total) = 0.53131E-04 rms(broyden)= 0.53126E-04 + rms(prec ) = 0.93912E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2110 + 7.3128 5.9972 4.5464 3.5618 2.5532 2.4141 2.4141 2.2944 2.0952 2.0952 + 0.5770 1.2695 1.2695 1.0169 1.0169 0.8607 1.0842 1.0842 0.9815 0.9815 + 1.0048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21368545 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71521031 + PAW double counting = 463.97167618 -464.75737374 + entropy T*S EENTRO = 0.01202576 + eigenvalues EBANDS = -89.35360324 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98592856 eV + + energy without entropy = -23.99795432 energy(sigma->0) = -23.98993715 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 13) --------------------------------------- + + + POTLOK: cpu time 0.1421: real time 0.1425 + SETDIJ: cpu time 0.0022: real time 0.0022 + EDDIAG: cpu time 0.0298: real time 0.0299 + RMM-DIIS: cpu time 0.1251: real time 0.1254 + ORTHCH: cpu time 0.0017: real time 0.0017 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0154: real time 0.0154 + MIXING: cpu time 0.0063: real time 0.0063 + -------------------------------------------- + LOOP: cpu time 0.3228: real time 0.3236 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.7275988E-05 (-0.5220790E-07) + number of electron 7.9999999 magnetization + augmentation part 0.1846089 magnetization + + Broyden mixing: + rms(total) = 0.42226E-04 rms(broyden)= 0.42221E-04 + rms(prec ) = 0.52595E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2527 + 7.3104 6.9695 4.8134 3.9091 2.4105 2.4105 2.4783 2.4783 2.3273 2.0327 + 0.5770 1.2723 1.2723 1.3027 1.0820 1.0820 0.8699 0.9911 0.9911 0.9846 + 0.9846 1.0095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21664852 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71533861 + PAW double counting = 463.96623968 -464.75195584 + entropy T*S EENTRO = 0.01202485 + eigenvalues EBANDS = -89.35075626 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98593584 eV + + energy without entropy = -23.99796069 energy(sigma->0) = -23.98994412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 14) --------------------------------------- + + + POTLOK: cpu time 0.1304: real time 0.1307 + SETDIJ: cpu time 0.0021: real time 0.0021 + EDDIAG: cpu time 0.0295: real time 0.0296 + RMM-DIIS: cpu time 0.1160: real time 0.1163 + ORTHCH: cpu time 0.0017: real time 0.0018 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 0.0162: real time 0.0163 + MIXING: cpu time 0.0058: real time 0.0058 + -------------------------------------------- + LOOP: cpu time 0.3021: real time 0.3028 + + eigenvalue-minimisations : 44 + total energy-change (2. order) :-0.1232689E-05 (-0.1329788E-07) + number of electron 7.9999999 magnetization + augmentation part 0.1846096 magnetization + + Broyden mixing: + rms(total) = 0.31538E-04 rms(broyden)= 0.31533E-04 + rms(prec ) = 0.42591E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2781 + 7.6526 7.3240 5.1061 3.8696 2.4852 2.4852 2.5154 2.5154 2.3250 2.0367 + 2.0367 0.5770 1.2599 1.2599 1.0211 1.0211 0.8328 1.0936 1.0936 0.9692 + 0.9692 0.9370 1.0104 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21719744 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71539334 + PAW double counting = 463.97876663 -464.76448068 + entropy T*S EENTRO = 0.01202464 + eigenvalues EBANDS = -89.35026520 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98593707 eV + + energy without entropy = -23.99796171 energy(sigma->0) = -23.98994528 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 15) --------------------------------------- + + + POTLOK: cpu time 0.1315: real time 0.1318 + SETDIJ: cpu time 0.0021: real time 0.0021 + EDDIAG: cpu time 0.0288: real time 0.0289 + RMM-DIIS: cpu time 0.1095: real time 0.1098 + ORTHCH: cpu time 0.0028: real time 0.0028 + DOS: cpu time 0.0002: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.2748: real time 0.2755 + + eigenvalue-minimisations : 36 + total energy-change (2. order) :-0.6032322E-06 (-0.2854416E-08) + number of electron 7.9999999 magnetization + augmentation part 0.1846096 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 126.34517624 + -Hartree energ DENC = -282.21612165 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.71533360 + PAW double counting = 463.98295255 -464.76866365 + entropy T*S EENTRO = 0.01202472 + eigenvalues EBANDS = -89.35128487 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.98593767 eV + + energy without entropy = -23.99796239 energy(sigma->0) = -23.98994591 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the test charge is 1.0000) + 1 -41.5708 2 -41.4666 3 -41.6481 4 -41.2298 5 -57.9747 + + + + E-fermi : -8.8352 XC(G=0): -0.7262 alpha+bet : -0.2199 + + + k-point 1 : 0.2500 0.2500 0.2500 + band No. band energies occupation + 1 -16.8627 2.00000 + 2 -9.4289 2.00022 + 3 -9.3808 2.00079 + 4 -9.0031 1.99898 + 5 -0.3189 0.00000 + 6 0.6035 0.00000 + 7 0.6931 0.00000 + 8 0.7236 0.00000 + + k-point 2 : -0.2500 0.2500 0.2500 + band No. band energies occupation + 1 -16.8627 2.00000 + 2 -9.4288 2.00022 + 3 -9.3808 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volume of cell : 957.93 + direct lattice vectors reciprocal lattice vectors + 9.743894238 0.000000000 0.000000000 0.102628372 -0.002993463 0.001215571 + 0.290483533 9.958984769 0.000000000 0.000000000 0.100411841 -0.001961945 + -0.111296379 0.192879596 9.871529266 0.000000000 0.000000000 0.101301427 + + length of vectors + 9.743894238 9.963220278 9.874040686 0.102679215 0.100431007 0.101301427 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.166E+02 0.304E+02 0.405E+02 0.183E+02 -.337E+02 -.452E+02 -.180E+01 0.327E+01 0.425E+01 0.495E-04 -.881E-04 -.689E-04 + 0.520E+02 -.679E+01 0.107E+01 -.572E+02 0.749E+01 -.128E+01 0.539E+01 -.664E+00 0.565E-01 -.131E-03 0.149E-04 0.361E-04 + -.254E+02 -.470E+02 0.114E+01 0.284E+02 0.525E+02 -.120E+01 -.276E+01 -.505E+01 0.122E+00 0.598E-04 0.114E-03 0.294E-04 + -.113E+02 0.257E+02 -.431E+02 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+-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.98593767 eV + + energy without entropy= -23.99796239 energy(sigma->0) = -23.98994591 + + d Force = 0.1437691E-01[-0.794E-01, 0.108E+00] d Energy = 0.2055930E-01-0.618E-02 + d Force = 0.2073923E+01[ 0.187E+01, 0.227E+01] d Ewald = 0.2069186E+01 0.474E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.1393: real time 0.1400 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 860726899 30 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.985938 see above + kinetic energy EKIN = 0.060080 + kin. lattice EKIN_LAT= 0.000000 (temperature 116.20 K) + nose potential ES = 0.000594 + nose kinetic EPS = 0.000820 + --------------------------------------------------- + total energy ETOTAL = -23.924443 eV + + maximum distance moved by ions : 0.36E-02 + + + mean value of Nose-termostat : 1.040 mean value of : 116.199 + mean temperature /<1/S> : 116.199 + + WAVPRE: cpu time 0.0387: real time 0.0394 + FEWALD: cpu time 0.0007: real time 0.0007 + ORTHCH: cpu time 0.0142: real time 0.0143 + Prediction of Wavefunctions ALPHA= 0.577 BETA= 0.000 + LOOP+: cpu time 5.4687: real time 5.4846 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.1286: real time 0.1302 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDAV: cpu time 0.1550: real time 0.1553 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0156: real time 0.0157 + MIXING: cpu time 0.0035: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 0.3047: real time 0.3067 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.3909828E-01 (-0.9273306E-01) + number of electron 8.0000002 magnetization + augmentation part 0.1825276 magnetization + + Broyden mixing: + rms(total) = 0.24153E-01 rms(broyden)= 0.24108E-01 + rms(prec ) = 0.29840E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.92953059 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.65212561 + PAW double counting = 457.05249786 -457.83414466 + entropy T*S EENTRO = 0.01180999 + eigenvalues EBANDS = -88.98147581 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94683879 eV + + energy without entropy = -23.95864877 energy(sigma->0) = -23.95077545 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.1224: real time 0.1227 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0316: real time 0.0317 + RMM-DIIS: cpu time 0.1583: real time 0.1587 + ORTHCH: cpu time 0.0025: real time 0.0025 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0169: real time 0.0169 + MIXING: cpu time 0.0063: real time 0.0064 + -------------------------------------------- + LOOP: cpu time 0.3402: real time 0.3410 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.3617847E-03 (-0.1409612E-02) + number of electron 8.0000002 magnetization + augmentation part 0.1823857 magnetization + + Broyden mixing: + rms(total) = 0.20660E-01 rms(broyden)= 0.20657E-01 + rms(prec ) = 0.26353E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2851 + 8.1352 7.3402 5.1306 4.0095 2.7888 2.7888 2.3036 2.3036 2.4008 2.4008 + 2.1996 2.0121 0.5769 1.2658 1.2658 1.2920 1.0628 1.0628 0.8497 0.9580 + 0.9580 0.9881 0.9881 1.0414 1.0046 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -281.15759528 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.65794925 + PAW double counting = 456.02387402 -456.80795829 + entropy T*S EENTRO = 0.01199256 + eigenvalues EBANDS = -88.75734163 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94720057 eV + + energy without entropy = -23.95919313 energy(sigma->0) = -23.95119809 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.1350: real time 0.1353 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0303: real time 0.0303 + RMM-DIIS: cpu time 0.1538: real time 0.1542 + ORTHCH: cpu time 0.0016: real time 0.0016 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 0.0161: real time 0.0161 + MIXING: cpu time 0.0134: real time 0.0137 + -------------------------------------------- + LOOP: cpu time 0.3523: real time 0.3535 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.3239115E-04 (-0.9631355E-03) + number of electron 8.0000001 magnetization + augmentation part 0.1830639 magnetization + + Broyden mixing: + rms(total) = 0.85524E-02 rms(broyden)= 0.85475E-02 + rms(prec ) = 0.12133E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2536 + 8.1688 7.3450 5.1272 4.0425 2.8373 2.8373 2.1995 2.1995 2.4881 2.4090 + 2.4090 2.2477 0.5769 1.2688 1.2688 1.0596 1.0596 1.1943 0.8516 0.9615 + 0.9615 1.0955 0.9982 0.9982 0.9944 0.9944 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.49177969 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.62478950 + PAW double counting = 454.33707551 -455.11578282 + entropy T*S EENTRO = 0.01204496 + eigenvalues EBANDS = -89.39539445 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94716818 eV + + energy without entropy = -23.95921314 energy(sigma->0) = -23.95118317 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.1346: real time 0.1349 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0326: real time 0.0327 + RMM-DIIS: cpu time 0.1557: real time 0.1561 + ORTHCH: cpu time 0.0014: real time 0.0014 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0163: real time 0.0163 + MIXING: cpu time 0.0065: real time 0.0065 + -------------------------------------------- + LOOP: cpu time 0.3491: real time 0.3499 + + eigenvalue-minimisations : 64 + total energy-change (2. order) : 0.3937851E-03 (-0.1082815E-03) + number of electron 8.0000001 magnetization + augmentation part 0.1828876 magnetization + + Broyden mixing: + rms(total) = 0.25973E-02 rms(broyden)= 0.25964E-02 + rms(prec ) = 0.38462E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2751 + 8.3381 7.3022 5.0174 4.3172 3.0563 3.0563 2.2529 2.2529 2.4472 2.4472 + 2.4634 2.3235 1.9770 0.5769 1.2734 1.2734 1.0683 1.0683 1.1671 0.9543 + 0.9543 0.8479 1.0682 0.9494 0.9863 0.9863 1.0009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.81467125 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64300569 + PAW double counting = 455.32446319 -456.10575765 + entropy T*S EENTRO = 0.01201814 + eigenvalues EBANDS = -89.08771133 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94677440 eV + + energy without entropy = -23.95879254 energy(sigma->0) = -23.95078044 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.1298: real time 0.1306 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0325: real time 0.0326 + RMM-DIIS: cpu time 0.1667: real time 0.1671 + ORTHCH: cpu time 0.0014: real time 0.0014 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0166: real time 0.0166 + MIXING: cpu time 0.0065: real time 0.0065 + -------------------------------------------- + LOOP: cpu time 0.3554: real time 0.3567 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.2113723E-03 (-0.1985319E-04) + number of electron 8.0000001 magnetization + augmentation part 0.1828807 magnetization + + Broyden mixing: + rms(total) = 0.14973E-02 rms(broyden)= 0.14967E-02 + rms(prec ) = 0.18732E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2490 + 8.3932 7.3547 5.2341 4.1887 3.4830 2.2531 2.2531 2.5723 2.5723 2.4049 + 2.4049 2.2280 2.2280 0.5770 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SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0323: real time 0.0324 + RMM-DIIS: cpu time 0.1641: real time 0.1645 + ORTHCH: cpu time 0.0014: real time 0.0014 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0163: real time 0.0163 + MIXING: cpu time 0.0071: real time 0.0071 + -------------------------------------------- + LOOP: cpu time 0.3572: real time 0.3581 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.4122505E-04 (-0.2455589E-05) + number of electron 8.0000001 magnetization + augmentation part 0.1828634 magnetization + + Broyden mixing: + rms(total) = 0.51666E-03 rms(broyden)= 0.51627E-03 + rms(prec ) = 0.70552E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2673 + 8.3904 7.3507 5.2358 4.2476 3.2707 3.2707 2.2377 2.2377 2.6466 2.5627 + 2.4375 2.3194 2.2188 2.2188 0.5769 1.2724 1.2724 1.0736 1.0736 1.1875 + 0.8541 0.9308 0.9308 1.0623 0.9583 0.9583 0.9950 0.9950 0.9655 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80818292 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64258016 + PAW double counting = 455.42812957 -456.20904118 + entropy T*S EENTRO = 0.01196932 + eigenvalues EBANDS = -89.09436075 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94702699 eV + + energy without entropy = -23.95899631 energy(sigma->0) = -23.95101677 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 7) --------------------------------------- + + + POTLOK: cpu time 0.1348: real time 0.1353 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0319: real time 0.0320 + RMM-DIIS: cpu time 0.1601: real time 0.1605 + ORTHCH: cpu time 0.0014: real time 0.0014 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0166: real time 0.0166 + MIXING: cpu time 0.0074: real time 0.0074 + -------------------------------------------- + LOOP: cpu time 0.3542: real time 0.3551 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.3195538E-04 (-0.8817558E-06) + number of electron 8.0000001 magnetization + augmentation part 0.1828462 magnetization + + Broyden mixing: + rms(total) = 0.64531E-03 rms(broyden)= 0.64523E-03 + rms(prec ) = 0.84801E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2247 + 8.4073 7.3562 5.2694 4.1785 3.4737 3.0868 2.2563 2.2563 2.5153 2.5153 + 2.4336 2.4336 2.1975 2.1975 0.5770 1.2930 1.2930 1.0833 1.0833 1.2178 + 0.9356 0.9356 0.8748 0.8748 0.9605 0.9605 1.0624 1.0265 0.9936 0.9936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80932142 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64242283 + PAW double counting = 455.46409610 -456.24509395 + entropy T*S EENTRO = 0.01197485 + eigenvalues EBANDS = -89.09301617 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94705895 eV + + energy without entropy = -23.95903380 energy(sigma->0) = -23.95105057 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 8) --------------------------------------- + + + POTLOK: cpu time 0.1329: real time 0.1332 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0330: real time 0.0331 + RMM-DIIS: cpu time 0.1352: real time 0.1355 + ORTHCH: cpu time 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PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80417849 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64233229 + PAW double counting = 455.49771452 -456.27857886 + entropy T*S EENTRO = 0.01197429 + eigenvalues EBANDS = -89.09820582 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94706325 eV + + energy without entropy = -23.95903754 energy(sigma->0) = -23.95105468 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 9) --------------------------------------- + + + POTLOK: cpu time 0.1354: real time 0.1362 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 0.0324: real time 0.0325 + RMM-DIIS: cpu time 0.1625: real time 0.1629 + ORTHCH: cpu time 0.0014: real time 0.0014 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0163: real time 0.0163 + MIXING: cpu time 0.0075: real time 0.0075 + -------------------------------------------- + LOOP: cpu time 0.3574: real time 0.3587 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1675158E-04 (-0.8410704E-06) + number of electron 8.0000001 magnetization + augmentation part 0.1828686 magnetization + + Broyden mixing: + rms(total) = 0.35375E-03 rms(broyden)= 0.35363E-03 + rms(prec ) = 0.45963E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2591 + 8.4859 7.3557 5.2231 4.9348 4.1771 3.3956 2.8380 2.1933 2.1933 2.5983 + 2.4661 2.4661 2.3552 2.1328 2.1328 1.4544 1.2623 1.2623 0.5769 1.0854 + 1.0854 0.9779 0.9779 0.8445 0.8445 0.8996 0.9871 0.9871 1.0601 1.0016 + 1.0016 1.0337 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.79647060 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64215634 + PAW double counting = 455.55680967 -456.33753835 + entropy T*S EENTRO = 0.01197186 + eigenvalues EBANDS = -89.10588774 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94708000 eV + + energy without entropy = -23.95905186 energy(sigma->0) = -23.95107062 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 10) --------------------------------------- + + + POTLOK: cpu time 0.1452: real time 0.1457 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0336: real time 0.0337 + RMM-DIIS: cpu time 0.1305: real time 0.1308 + ORTHCH: cpu time 0.0015: real time 0.0015 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 0.0164: real time 0.0164 + MIXING: cpu time 0.0076: real time 0.0076 + -------------------------------------------- + LOOP: cpu time 0.3367: real time 0.3377 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1985723E-05 (-0.6377221E-07) + number of electron 8.0000001 magnetization + augmentation part 0.1828672 magnetization + + Broyden mixing: + rms(total) = 0.21172E-03 rms(broyden)= 0.21171E-03 + rms(prec ) = 0.26757E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3020 + 8.4857 7.3680 5.6523 5.1704 4.4270 3.5237 3.1558 2.6855 2.2100 2.2100 + 2.5417 2.4581 2.4581 2.2249 2.1330 2.1330 1.2897 1.2897 0.5769 1.0750 + 1.0750 1.1359 1.1359 0.9642 0.9642 0.8646 0.8646 0.8918 0.9884 0.9884 + 1.0213 1.0015 1.0015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80271714 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64243081 + PAW double counting = 455.54607950 -456.32687454 + entropy T*S EENTRO = 0.01197143 + eigenvalues EBANDS = -89.09985087 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94708199 eV + + energy without entropy = -23.95905341 energy(sigma->0) = -23.95107246 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 11) --------------------------------------- + + + POTLOK: cpu time 0.1389: real time 0.1392 + SETDIJ: cpu time 0.0018: real time 0.0018 + EDDIAG: cpu time 0.0326: real time 0.0326 + RMM-DIIS: cpu time 0.1413: real time 0.1417 + ORTHCH: cpu time 0.0016: real time 0.0016 + DOS: cpu time 0.0002: real time 0.0005 + CHARGE: cpu time 0.0175: real time 0.0175 + MIXING: cpu time 0.0085: real time 0.0085 + -------------------------------------------- + LOOP: cpu time 0.3423: real time 0.3434 + + eigenvalue-minimisations : 60 + total energy-change (2. order) :-0.4106170E-05 (-0.2814958E-06) + number of electron 8.0000001 magnetization + augmentation part 0.1828552 magnetization + + Broyden mixing: + rms(total) = 0.17656E-03 rms(broyden)= 0.17649E-03 + rms(prec ) = 0.23387E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.2647 + 8.5031 7.3750 5.8831 5.2088 4.4109 3.6211 3.0604 2.6987 2.5842 2.4886 + 2.4886 2.1882 2.1882 2.1561 2.1561 2.0708 0.5770 1.2502 1.2502 0.6705 + 1.2400 1.0673 1.0673 1.1471 0.9696 0.9696 1.0038 1.0038 1.0229 1.0012 + 1.0012 0.9161 0.8877 0.8738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80723735 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) 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energy-change (2. order) :-0.4196552E-06 (-0.1231474E-07) + number of electron 8.0000001 magnetization + augmentation part 0.1828552 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.25289086 + Ewald energy TEWEN = 124.78723342 + -Hartree energ DENC = -280.80529017 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.64242691 + PAW double counting = 455.48905571 -456.26991799 + entropy T*S EENTRO = 0.01197235 + eigenvalues EBANDS = -89.09721215 + atomic energy EATOM = 197.04175453 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -23.94708651 eV + + energy without entropy = -23.95905886 energy(sigma->0) = -23.95107730 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the 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------------------------------------------------------------------------------------- + Total -1.12842 -0.28474 -0.83851 0.51130 1.16505 -0.30900 + in kB -1.88733 -0.47624 -1.40245 0.85517 1.94860 -0.51681 + external pressure = -1.26 kB Pullay stress = 0.00 kB + + kinetic pressure (ideal gas correction) = 0.05 kB + total pressure = -1.21 kB + Total+kin. -1.817 -0.422 -1.389 0.835 1.931 -0.493 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 957.93 + direct lattice vectors reciprocal lattice vectors + 9.743894238 0.000000000 0.000000000 0.102628372 -0.002993463 0.001215571 + 0.290483533 9.958984769 0.000000000 0.000000000 0.100411841 -0.001961945 + -0.111296379 0.192879596 9.871529266 0.000000000 0.000000000 0.101301427 + + length of vectors + 9.743894238 9.963220278 9.874040686 0.102679215 0.100431007 0.101301427 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.174E+02 0.296E+02 0.412E+02 0.194E+02 -.332E+02 -.463E+02 -.195E+01 0.324E+01 0.445E+01 -.264E-03 0.462E-03 0.532E-03 + 0.510E+02 -.684E+01 0.125E+01 -.554E+02 0.734E+01 -.144E+01 0.510E+01 -.691E+00 0.864E-01 0.682E-03 -.110E-03 0.860E-06 + -.238E+02 -.477E+02 0.150E+01 0.267E+02 0.533E+02 -.153E+01 -.256E+01 -.514E+01 0.196E+00 -.314E-03 -.665E-03 0.927E-05 + -.114E+02 0.253E+02 -.421E+02 0.122E+02 -.269E+02 0.450E+02 -.107E+01 0.245E+01 -.397E+01 -.169E-03 0.389E-03 -.546E-03 + 0.235E+01 0.291E+00 -.348E+01 -.286E+01 -.541E+00 0.432E+01 -.290E+00 -.493E+00 0.851E+00 -.633E-04 0.914E-05 -.177E-03 + ----------------------------------------------------------------------------------------------- + 0.764E+00 0.641E+00 -.161E+01 -.533E-14 0.355E-14 0.711E-14 -.764E+00 -.642E+00 0.161E+01 -.127E-03 0.861E-04 -.181E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.33536 4.16628 3.56239 0.033360 -0.393549 -0.684725 + 3.87299 4.90698 4.36068 0.748780 -0.191673 -0.108863 + 5.46920 5.72610 4.35672 0.281556 0.428858 0.175653 + 5.24438 4.18211 5.34534 -0.266260 0.898942 -1.068716 + 4.98490 4.75995 4.38714 -0.797374 -0.742916 1.686781 + ----------------------------------------------------------------------------------- + total drift: 0.000061 -0.000338 0.000129 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -23.94708651 eV + + energy without entropy= -23.95905886 energy(sigma->0) = -23.95107730 + + d Force =-0.3858678E-01[-0.559E-01,-0.213E-01] d Energy =-0.3885116E-01 0.264E-03 + d Force = 0.1558376E+01[ 0.158E+01, 0.154E+01] d Ewald = 0.1557943E+01 0.434E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.1366: real time 0.1375 + + +-------------------------------------------------------------------------------------------------------- + + + RANDOM_SEED = 860726899 30 0 + IONSTEP: cpu time 0.0001: real time 0.0001 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.947087 see above + kinetic energy EKIN = 0.031001 + kin. lattice EKIN_LAT= 0.000000 (temperature 59.96 K) + nose potential ES = 0.002029 + nose kinetic EPS = 0.001766 + --------------------------------------------------- + total energy ETOTAL = -23.912290 eV + + maximum distance moved by ions : 0.37E-02 + + + mean value of Nose-termostat : 1.072 mean value of : 59.959 + mean temperature /<1/S> : 59.959 + + WAVPRE: cpu time 0.0534: real time 0.0536 + FEWALD: cpu time 0.0003: real time 0.0003 + ORTHCH: cpu time 0.0146: real time 0.0147 + Prediction of Wavefunctions ALPHA= 2.084 BETA=-1.379 + POTLOK: cpu time 0.1230: real time 0.1233 + EDDIAG: cpu time 0.0292: real time 0.0292 + LOOP+: cpu time 4.9083: real time 4.9245 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 52274. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 2583. kBytes + fftplans : 7000. kBytes + grid : 11005. kBytes + one-center: 6. kBytes + wavefun : 1680. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 17.420 + User time (sec): 16.650 + System time (sec): 0.770 + Elapsed time (sec): 17.483 + + Maximum memory used (kb): 58220. + Average memory used (kb): 0. + + Minor page faults: 182210 + Major page faults: 0 + Voluntary context switches: 40 diff --git a/tests/test_vasp_unconverged_outcar.py b/tests/test_vasp_unconverged_outcar.py new file mode 100644 index 000000000..90bb05e89 --- /dev/null +++ b/tests/test_vasp_unconverged_outcar.py @@ -0,0 +1,27 @@ +import os +import numpy as np +import unittest +from context import dpdata + + +class TestSingleStep(unittest.TestCase): + + def setUp(self): + self.LabeledSystem1 = dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.unconverged'),\ + fmt='outcar' ) + + self.LabeledSystem2 = dpdata.LabeledSystem(os.path.join('poscars', 'OUTCAR.ch4.1step'),\ + fmt='outcar' ) + + def test_unconverged(self) : + + self.assertEqual(self.LabeledSystem1['energies'], -23.94708651) + self.assertEqual(self.LabeledSystem1.get_nframes(), 1) + self.assertEqual(self.LabeledSystem1.get_natoms(), 5) + def test_single_step(self) : + self.assertEqual(self.LabeledSystem2.get_nframes(), 0) + + + +if __name__ == '__main__': + unittest.main() \ No newline at end of file