Program PWSCF v.6.7MaX starts on 24Dec2023 at 17:42:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-PR' ignored
Warning: card PRESS = 1.01 ignored
Warning: card PRESS_CONV_THR = 0.05 ignored
Warning: card CELL_DOFREE = 'ALL' ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3,
my input file is :
&CONTROL
calculation = 'md'
etot_conv_thr = 2.8000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 4.0000000000d+02
ecutwfc = 95
ibrav = 0
nat = 28
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 5.6000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
ion_dynamics ='verlet'
ion_temperature = 'andersen'
tempw = 673.73
/
&CELL
cell_dynamics = 'damp-pr'
press = 1.01
press_conv_thr = 0.05
cell_dofree = 'all'
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbesol-n-kjpaw_psl.0.3.0.UPF
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
Si 28.0855 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Mg 0.0000000000 0.0000000000 0.0000000000
Mg 0.5000000000 0.0000000000 0.5000000000
Mg 0.5000000000 0.5000000000 0.5000000000
Mg 0.0000000000 0.5000000000 0.0000000000
Mg 0.2228947600 0.7500000000 0.4917237600
Mg 0.7771052400 0.2500000000 0.5082762400
Mg 0.2771052400 0.2500000000 0.9917237600
Mg 0.7228947600 0.7500000000 0.0082762400
Si 0.0938578500 0.2500000000 0.4263299500
Si 0.9061421500 0.7500000000 0.5736700500
Si 0.4061421500 0.7500000000 0.9263299500
Si 0.5938578500 0.2500000000 0.0736700500
O 0.1630602100 0.0322584200 0.2768225700
O 0.8369397900 0.9677415800 0.7231774300
O 0.3369397900 0.9677415800 0.7768225700
O 0.6630602100 0.0322584200 0.2231774300
O 0.6630602100 0.4677415800 0.2231774300
O 0.3369397900 0.5322584200 0.7768225700
O 0.8369397900 0.5322584200 0.7231774300
O 0.1630602100 0.4677415800 0.2768225700
O 0.0535723600 0.7500000000 0.7217281700
O 0.9464276400 0.2500000000 0.2782718300
O 0.4464276400 0.2500000000 0.2217281700
O 0.5535723600 0.7500000000 0.7782718300
O 0.0914963000 0.2500000000 0.7665518100
O 0.9085037000 0.7500000000 0.2334481900
O 0.4085037000 0.7500000000 0.2665518100
O 0.5914963000 0.2500000000 0.7334481900
K_POINTS automatic
4 5 6 0 0 0
CELL_PARAMETERS angstrom
10.1828801900 0.0000000000 0.0000000000
0.0000000000 5.9698676600 0.0000000000
0.0000000000 0.0000000000 4.7509406200
#molecular dyanamics, # Quantum espresso
calculation = 'md' is for fixed-cell calculations only, so the code is ignoring everything related to cell relaxation (the &CELL namespace)
You need to use calculation = 'vc-md' if you want to relax the cell
Rémi Pasquier Thanks for your reply but its giving me error:
''Error in routine iosys (1): calculation=vc-md:
cell_dynamics=damp-pr not supported''
so removed the part :
cell_dynamics = 'damp-pr', so that it is working.....how much does it will affect my calculations? because i am not fixing
"vc-md" is variable cell molecular dynamics, it can only be used with calculation='pr' (Parrinello-Rahman) or calculation='w' (Wentzcovitch)
For more details, you can take a look at the official quantum espresso doc : https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1127
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