From 19bb59dad51a7f116f576bbb8e5098f9d8cd9cb0 Mon Sep 17 00:00:00 2001 From: Sayan Bhowmik Date: Fri, 3 Oct 2025 15:15:36 -0400 Subject: [PATCH] Update geopt output, LATVEC --- ChangeLog | 8 +++++++- src/initialization.c | 2 +- src/relax.c | 6 +++--- 3 files changed, 11 insertions(+), 5 deletions(-) diff --git a/ChangeLog b/ChangeLog index 143ff364..d9d9e1f8 100644 --- a/ChangeLog +++ b/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) diff --git a/src/initialization.c b/src/initialization.c index 783d37e3..513bbb7b 100644 --- a/src/initialization.c +++ b/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); diff --git a/src/relax.c b/src/relax.c index fb249e51..be34967c 100644 --- a/src/relax.c +++ b/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);