Dear Experts, I am facing a problem in opening a PWscf output file for vc-relax in Xcrysden. In the output file I am getting all the parameters zero when run on server which are as follows: Executing: sh /opt/apps/xcrysden/scripts/dummy.sh /home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.out Number of Atoms: 0 Number of Frames: 0 Estimated number of bonds = 0 sInfo(dim) = 0; periodic(dim) = 0
but in input file I am getting the following parameters Executing: sh /opt/apps/xcrysden/scripts/pwi2xsf.sh /home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.in reading PRIMCOORD Number of Atoms: 0 Number of Frames: 0 Estimated number of bonds = 0 sInfo(dim) = 3; periodic(dim) = 3 Executing: /opt/apps/xcrysden/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.31035 /tmp/xc_31035/pwi2xsf.xsf_out.raw Executing: /opt/apps/xcrysden/bin/gengeom 2 1 11 1 1 1 1 /tmp/xc_31035/xc_struc.31035 /tmp/xc_31035/pwi2xsf.xsf_out.raw reading PRIMCOORD reading CONVCOORD Number of Atoms: 46 Number of Frames: 12 natoms: 46 , ndel: 0 Filtered number of atoms: 46 Estimated number of bonds = 118 sInfo(dim) = 3; periodic(dim) = 3 Anyone facing the same issue, please help me to solve this difficulty. I will be waiting for the response. Thanks and regards *Priyanka Makkar* *Research Scholar * *Department of Chemistry* *BITS PILANI K K BIRLA GOA CAMPUS * *+91-9650393163*
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