[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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