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I am new to quantum espresso, when I try to run the following input file for pw.x:

&CONTROL
 calculation = 'scf',
 restart_mode = 'from_scratch',
 prefix = 'ymno3',
 tstress = .true.,
 tprnfor = .true.,
 pseudo_dir = '$pseudo_dir',
 outdir = './'
/
&SYSTEM
 ibrav = 1,
 celldm(1) = 7.32,
 nat = 5,
 ntyp = 3,
 ecutwfc = 30.0,
 ecutrho = 240.0,
 occupations = 'tetrahedra'
/

&ELECTRONS
 diagonalization='david',
 mixing_mode = 'plain',
 mixing_beta = 0.3,
 conv_thr =  1.0d-6,
 electron_maxstep = 100,
/
ATOMIC_SPECIES
 Y 88.9058 Y.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
 Mn 54.9380 Mn.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
 O 15.9999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF
/
ATOMIC_POSITIONS alat
 Y 0.0 0.0 0.0
 Mn 0.5 0.5 0.5
 O 0.5 0.5 0.0
 O 0.5 0.0 0.5
 O 0.0 0.5 0.5
K_POINTS automatic
 $nkpts $nkpts $nkpts 1 1 1

The following error occur:

task #        15
     from  card_atomic_species   : error #         2
      two occurrences

Could anyone suggest any solution? P.S. the wildcards is because I am using a bashscript this is not the problem

Thank you all

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  • $\begingroup$ can you kindly make the input file as a code section with proper formatting? It is really difficult to read the file in it's current format. Thanks $\endgroup$ Jan 20, 2023 at 7:58

1 Answer 1

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The properly formatted input file would be

&CONTROL 
    calculation     = 'scf', 
    restart_mode    = 'from_scratch', 
    prefix      = 'ymno3', 
    tstress     = .true., 
    tprnfor     = .true., 
    pseudo_dir  = '$pseudo_dir', 
    outdir      = './' 
/ 
&SYSTEM 
    ibrav       = 1, 
    celldm(1)   = 7.32, 
    nat         = 5, 
    ntyp        = 3, 
    ecutwfc     = 30.0, 
    ecutrho     = 240.0, 
    occupations     = 'tetrahedra' 
/
&ELECTRONS 
    diagonalization ='david', 
    mixing_mode     ='plain', 
    mixing_beta     = 0.3, 
    conv_thr    = 1.0d-6, 
    electron_maxstep = 100, 
/ 
ATOMIC_SPECIES 
    Y   88.9058 Y.rel-pbe-spn-kjpaw_psl.1.0.0.UPF 
    Mn  54.9380 Mn.rel-pbe-spn-kjpaw_psl.1.0.0.UPF 
    O   15.9999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF 
/ 
ATOMIC_POSITIONS alat 
    Y   0.0 0.0 0.0 
    Mn  0.5 0.5 0.5 
    O   0.5 0.5 0.0 
    O   0.5 0.0 0.5 
    O   0.0 0.5 0.5 
K_POINTS automatic 
$nkpts $nkpts $nkpts 1 1 1

Now we can immediately see that there is an error in the K_POINTS block where there is multiple nkpts definitions, while only one $nkpts was replaced by the bash script. If you edit for these errors, it must work.

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