outdir is fine
there isn't such a thing as tmp_dir tho.
stefano
On 23/05/2016 03:12, Yue-Wen Fang wrote:
Hi, Korichi
I think outdir='/scratch/' could be wrong, are your sure it is not
"~/scratch" or some other directory?
In addtion, please include your affiliation next time when you post
new thread.
Bests
Fang
2016-05-23 5:30 GMT+09:00 Korichi Khadija <kooori...@gmail.com
<mailto:kooori...@gmail.com>>:
hello
I am new to Quantum Espresso andwhen I run pw.x of the scrpit below ,
&control calculation='scf' restart_mode='from_scratch',
pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
outdir='/scratch/' prefix='lead'
tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp' /
&system ibrav = 6, celldm(1) = 7.5416, celldm(3) = 0.98655, nat=
5, ntyp= 3, nspin = 2, starting_magnetization(2)=1.0, ecutwfc =
37.0, ecutrho = 370.0 occupations='smearing',
smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr =
1.0e-8 mixing_beta = 0.1 / ATOMIC_SPECIES Sr 87.62
Sr.pw91-nsp-van.UPF Ru 101.10 Ru.pw91-n-van.UPF O 16.00
O.pw91-van_ak.UPF ATOMIC_POSITIONS Sr 0 0 0 O 0.5 0.5 0 Ru 0.5 0.5
0.494 O 0.5 0 0.494 O 0 0.5 0.494 K_POINTS (automatic) 10 10 10 1 1 1
***************************************************************************************
I am getting the following error:
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);
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 1 processors
Waiting for input...
Reading input from standard input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_namelists (5010):
reading namelist control
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Please may someone shed some light on to why this is the case, and if there
is anything wrong with my input. ?
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--
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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