[QE-users] Query about forc_conv_thr in relax or vc-relax calculation

[Mainak Ghosh]

Dear all
In 'vc-relax' or 'relax' calculation for getting better results i have
to reduce the forc_conv_thr, but it will take longer time to be completed.
So,if  i reduce this threshold step by step say, i wanted the forc_conv_thr
tobe 1.0D-5. I can get this result in two way.
   Firstly, i can run a direct calculation where this threshold is 1.0D-5.
   Secondly, in frist run i can use 1.0D-2 as the threshold value and use
the output file for next step input where i can use 1.0D-5 as forc_conv_thr.
   Is these two things are identical ?
  Another thing can i use LDA pseudopotential with forc_conv_thr 1.0D-5 as
trial run and use the output for GGA-PBE xc functional input ?
Thanks in advance.
      Mainak Ghosh
University of Calcutta,India
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[QE-users] need help, QE parallel is working voidly

[Mainak Ghosh]

Dear all,
  Today i tried to run a quantum espresso code in parallel
execution via the command line as,
  " mpirun -np 32 '/home/mainak/Desktop/qe-6.5/bin/pw.x' -npool 4 -
bgrp 4 -ndiag 36 ___
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[QE-users] need help, QE parallel execution is not working properly

[Mainak Ghosh]

Dear all,
  Today i tried to run a quantum espresso code in parallel
execution via the command line as,
  " mpirun -np 32 '/home/mainak/Desktop/qe-6.5/bin/pw.x' -npool 4 -
bgrp 4 -ndiag 36 

pha_nscf.out
Description: Binary data
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[QE-users] Occupations while vc-relax calculation

[Mainak Ghosh]

Hi,
   while 'vc-relax' calculation for a metal do i have to use
occupations,smearing and degauss ? As we know that occupation is used for
calculating the fermi energy accurately, but for 'vc-relax' we find lowest
total energy of the unit cell.
   Please, correct me if needed.
   Thanks in advanced
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[QE-users] two version of QE in serial environment

[Mainak Ghosh]

Hi,
Can i use two version of Quantum Espresso (v- 6.4.1 & v- 6.5 )side by
side for scf calculations in serial environment ?
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[QE-users] (no subject)

[Mainak Ghosh]

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[QE-users] QE - v 6.7 is not installing in my pc correctly

[Mainak Ghosh]

Hi,
  I tried to install QE-v 6.7 but it displays some error message during
'make all' command, but successfully installed QE-v 6.4.1.
   Please help me by specifying my mistakes during compilations.
   Thanks in advance.
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