hello
I am new to Quantum Espresso and when 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. ?
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
