diff --git a/ChangeLog b/ChangeLog index 36ca7fc3..538c8e76 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,12 @@ -Name -changes +-------------- +May 11, 2023 +Name: Boqin Zhang +Changes: (initialization.c) +1. Add error message for using SCAN with NLCC pseudopotential + -------------- Apr 26, 2023 Name: Boqin Zhang diff --git a/src/initialization.c b/src/initialization.c index 49505eb6..d6feb9bc 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -1306,6 +1306,10 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // check if exchange-correlation functional is metaGGA pSPARC->mGGAflag = 0; if (strcmpi(pSPARC->XC, "SCAN") == 0) { // it can be expand, such as adding r2SCAN + if (pSPARC->NLCC_flag) { + if (!rank) printf("\nERROR: currently SCAN functional does not support applying NLCC pseudopotential!\n"); + exit(EXIT_FAILURE); + } pSPARC->mGGAflag = 1; } // check if exchange-correlation functional is vdW-DF1 or vdW-DF2 @@ -3154,7 +3158,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Apr 19, 2023) *\n"); + fprintf(output_fp,"* SPARC (version May 11, 2023) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str);