Merge pull request #179 from StevenZhangCSFM/err_nlcc_scan

errMsg nlcc scan
SPARC-X · May 11, 2023 · 78a6c1d · 78a6c1d
2 parents ff0266e + d5b370f
commit 78a6c1d
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diff --git 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
@@ -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);