[QE-users] Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present before
Diship Srivastava
dishipsrivastava at gmail.com
Sat Jul 25 12:53:41 CEST 2020
While using pw.x to do scf calculations on a graphene sheet on gpu
version of qe I encountered following error.
Error in routine card_atomic_positions (2):
ATOMIC_SPECIES must be present before
Any suggestions?
input file >>>>>>>>>>
&CONTROL
calculation = "scf"
max_seconds = 8.64000e+04
outdir = "./"
prefix = "espresso"
pseudo_dir = "./"
title = "garaphene_monolayer(SCF)"
wf_collect = .TRUE.
wfcdir = "./"
/
&SYSTEM
a = 2.71920e+01
b = 1.99258e+01
c = 1.00000e+01
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
ibrav = 8
nat = 50
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {gamma}
ATOMIC_SPECIES
C 12.01070 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C 9.912000 6.417979 5.000000
C 12.368010 4.999999 5.000000
C 8.684000 8.544939 5.000000
C 11.140010 7.126959 5.000000
C 7.456000 10.671899 5.000000
C 9.912010 9.253919 5.000000
C 6.228000 12.798849 5.000000
C 8.684010 11.380869 5.000000
C 5.000000 14.925809 5.000000
C 7.456010 13.507829 5.000000
C 12.368000 6.417979 5.000000
C 14.824010 4.999999 5.000000
C 11.140000 8.544939 5.000000
C 13.596010 7.126959 5.000000
C 9.912000 10.671899 5.000000
C 12.368010 9.253919 5.000000
C 8.684000 12.798849 5.000000
C 11.140010 11.380869 5.000000
C 7.456000 14.925809 5.000000
C 9.912010 13.507829 5.000000
C 14.824000 6.417979 5.000000
C 17.280010 4.999999 5.000000
C 13.596000 8.544939 5.000000
C 16.052010 7.126959 5.000000
C 12.368000 10.671899 5.000000
C 14.824010 9.253919 5.000000
C 11.140000 12.798849 5.000000
C 13.596010 11.380869 5.000000
C 9.912000 14.925809 5.000000
C 12.368010 13.507829 5.000000
C 17.280000 6.417979 5.000000
C 19.736010 4.999999 5.000000
C 16.052000 8.544939 5.000000
C 18.508010 7.126959 5.000000
C 14.824000 10.671899 5.000000
C 17.280010 9.253919 5.000000
C 13.596000 12.798849 5.000000
C 16.052010 11.380869 5.000000
C 12.368000 14.925809 5.000000
C 14.824010 13.507829 5.000000
C 19.736000 6.417979 5.000000
C 22.192010 4.999999 5.000000
C 18.508000 8.544939 5.000000
C 20.964010 7.126959 5.000000
C 17.280000 10.671899 5.000000
C 19.736010 9.253919 5.000000
C 16.052000 12.798849 5.000000
C 18.508010 11.380869 5.000000
C 14.824000 14.925809 5.000000
C 17.280010 13.507829 5.000000
output file >>>>>>>>>>
Program PWSCF v.6.5 starts on 25Jul2020 at 15:25:59
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
Serial multi-threaded version, running on 32 processor cores
Waiting for input...
Reading input from standard input
Warning: card ^M ignored
Warning: card ^M ignored
Warning: card ATOMIC_SPECIES^M ignored
Warning: card C 12.01070 C.PBE-RRKJUS.UPF^M ignored
Warning: card ^M ignored
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine card_atomic_positions (2):
ATOMIC_SPECIES must be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Warning: ieee_inexact is signaling
1
Thanks in advance.
Diship Srivastava
JRF
IIT(ISM) Dhanbad
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