Merge pull request #254 from sayanbhowmik/master

Author: phanish-suryanarayana

ChangeLog

@@ -2,6 +2,12 @@
 -Date
 -Name
 -changes
+--------------
+October 03, 2025
+Name: Sayan Bhowmik
+Changes: (src/relax.c)
+1. Make LATVEC norm 1 in geopt file (consistent with .out file).
+
 --------------
 September 25, 2025
 Name: Rajat kumar, Abhiraj Sharma
@@ -10,7 +16,7 @@ Changes: src/cyclix/cyclix_stress.c, src/cyclix/cyclix_stress.h, src/stress.c, t
 2. Bug fix in stress units in .out file as well as Ha/Bohr to GPa conversion
 3. Fixed reference results both standard as well as high accuracy in cyclix
 
-
+--------------
 September 04, 2025
 Name: Sayan Bhowmik
 Changes: (src/md.c)

src/initialization.c

@@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version September 25, 2025)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version October 03, 2025)                      *\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);

src/relax.c

@@ -1346,9 +1346,9 @@ void PrintCellRelax(SPARC_OBJ *pSPARC) {
     fprintf(output_fp,":CELL: %18.10E %18.10E %18.10E\n", pSPARC->range_x, pSPARC->range_y, pSPARC->range_z);
     fprintf(output_fp,":VOLUME: %18.10E\n", pSPARC->range_x*pSPARC->range_y*pSPARC->range_z*pSPARC->Jacbdet);
     fprintf(output_fp,":LATVEC:\n");
-    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[0],pSPARC->LatVec[1],pSPARC->LatVec[2]);
-    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[3],pSPARC->LatVec[4],pSPARC->LatVec[5]);
-    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[6],pSPARC->LatVec[7],pSPARC->LatVec[8]);
+    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[0],pSPARC->LatUVec[1],pSPARC->LatUVec[2]);
+    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[3],pSPARC->LatUVec[4],pSPARC->LatUVec[5]);
+    fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[6],pSPARC->LatUVec[7],pSPARC->LatUVec[8]);
     fprintf(output_fp,":STRESS:\n");
 
     PrintStress(pSPARC, pSPARC->stress, output_fp);