[Pw_forum] Error #19 MoS2 ecutoff convergence test
Well, the error actually is very small, please check carefully next time, since
this must only due to your own careless~
in &system, to define the number of band, we use the parameter "nbnd" instead
of "nband"..
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-07-10 17:09:37,"Sohail Ahmad" wrote:
| Dear QE users
I am unable to understand the reason behind error #19
Kindly help
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 4
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
%%
from read_namelists : error #19
reading namelist system
%%
stopping ...
---
#!/bin/sh
for i in 30 35 40 45 50 55 60 65
do
#j=$[$i*8]
echo " calculation ecutoff $i is running "
cat >> MoS2$i.in << EOF
&control
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'MoS2',
pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo',
outdir = './OUT'
/
&system
ibrav = 4, celldm(1) = 5.9715031, celldm(3) = 3.89, nat = 6, ntyp = 2,
ecutwfc = $i,
ecutrho = 300,
nband = 10,
occupations = 'smearing', smearing = 'gaussian', degauss= 0.001,
nspin = 2,
starting_magnetization(1) = 0.5d0,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
/
ATOMIC_SPECIES
Mo 95.96 Mo.pbe-paw-nh.UPF
S 32.06 S.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
Mo 0. 0.6667 0.2500
Mo 0.6667 0. 0.7500
S 0. 0.6667 0.6200
S 0.6667 0. 0.1200
S 0.6667 0. -0.6200
S 0. 0.6667 -0.1200
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
pw.x < MoS2$i.in> MoS2$i.out
rm -rf OUT/*
done
---
Sohail Ahmad
King Khalid University
Saudi Arabia
|
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[Pw_forum] Error #19 MoS2 ecutoff convergence test
Dear QE users
I am unable to understand the reason behind error #19
Kindly help
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) =? 4
Max angular momentum in pseudopotentials (lmaxx) =? 3
Waiting for input...
?%%
from? read_namelists? : error #??? 19
? reading namelist system
?%%
stopping ...
---
#!/bin/sh
for i in 30 35 40 45 50 55 60 65
do
#j=$[$i*8]
echo " calculation ecutoff $i is running "
cat >> MoS2$i.in << EOF
?&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoS2',
? pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo',
? outdir = './OUT'
?/
?&system
? ibrav = 4, celldm(1) = 5.9715031, celldm(3) = 3.89, nat = 6, ntyp = 2,
? ecutwfc = $i,
? ecutrho = 300,
? nband = 10,
? occupations = 'smearing', smearing = 'gaussian', degauss= 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.5d0,
?/
?&electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pbe-paw-nh.UPF
S?? 32.06? S.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
Mo? 0.? 0.6667? 0.2500
Mo? 0.6667? 0.? 0.7500
S?? 0.? 0.6667? 0.6200
S?? 0.6667? 0.? 0.1200
S?? 0.6667? 0. -0.6200
S?? 0.? 0.6667 -0.1200
K_POINTS AUTOMATIC
4 4 4 1 1 1
EOF
pw.x < MoS2$i.in> MoS2$i.out
rm -rf OUT/*
done
---
Sohail Ahmad
King Khalid University
Saudi Arabia
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[Pw_forum] Error #19 MoS2 ecutoff convergence test
On Tue, Jul 10, 2012 at 11:09 AM, Sohail Ahmad wrote: > nband = 10, > > This should be nbnd = 10, best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120710/4e555d23/attachment.htm
