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

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 ___ Quantum ESPRESSO is supported by MaX

[QE-users] need help, QE parallel is working voidly

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 ___ Quantum ESPRESSO is supported by MaX

[QE-users] need help, QE parallel execution is not working properly

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 ___ Quantum

[QE-users] Occupations while vc-relax calculation

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

[QE-users] two version of QE in serial environment

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 ? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

[QE-users] (no subject)

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

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. ___ Quantum ESPRESSO is