[QE-users] Problem with ph.x

[Carlos Reis]

Dear Willem

I will describe the procedure I used :

I use this input file for pw.x (scf.in):

&CONTROL
  calculation = 'scf',
   pseudo_dir = '.',
        title = '   1  -1   2     2  -2  -1     2  -1   0    fcc SL' ,
   wf_collect = .true.,
/
&SYSTEM
  ibrav     = 0,
  celldm(1) =        10.2631064800 ,
        nat =    10 ,
       ntyp =     2 ,
       nbnd =    28 ,
    ecutwfc =         30.000 ,
/
&ELECTRONS
  diagonalization = 'david',
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
         0.00000000         1.58113883         0.00000000
        -1.58113883         0.00000000         0.00000000
        -0.79056942         0.79056942         0.50000000
ATOMIC_SPECIES
Si        28.085500                   Si.UPF
C         12.011000                    C.UPF
ATOMIC_POSITIONS {crystal}
   Si          -0.00000000     -0.00000000      0.00000000
   Si           0.40000000      0.80000000      0.00000000
   Si           0.60000000      0.20000000      0.00000000
   Si           0.20000000      0.40000000      0.00000000
   Si           0.75000000      0.25000000      0.50000000
   Si           0.35000000      0.45000000      0.50000000
   Si           0.15000000      0.05000000      0.50000000
   Si          -0.05000000     -0.35000000      0.50000000
   C            0.80000000      0.60000000      0.00000000
   C            0.55000000     -0.15000000      0.50000000
K_POINTS {automatic}
       4       4       4       1       1       1

then I have a file named "thermo_control" with the following:

&INPUT_THERMO
 find_ibrav=.TRUE.
  what='scf',
 /

I ran thermo_pw with the file for pw.x

thermo_pw < scf.in

the output is:

     Program THERMO_PW v.6.7MaX starts on 24Mar2021 at 10:38:42

     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

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Reading input from _temporary_1
Warning: card &CELL ignored
Warning: card / ignored
     file C.UPF: wavefunction(s)  3d renormalized

     Point group of the at C_2h (2/m)


     ibrav=0, please use:

     ibrav= 13,
     celldm(1)=   10.2631064800,
     celldm(2)=    1.2247448649,
     celldm(3)=    2.2360679774,
     celldm(4)=    0.4082482797,

ATOMIC COORDINATES (alat)
Si      0.0000000000     0.0000000000     0.0000000000
Si      0.0000000190    -1.3416407864     0.4472135955
Si      0.0000000126    -0.8944271910    -0.4472135955
Si      0.0000000095    -0.6708203932     0.2236067977
Si      0.2500000237    -1.6770509830    -0.5590169943
Si      0.2500000206    -1.4534441853     0.1118033989
Si      0.2500000111    -0.7826237921    -0.1118033989
Si      0.2500000016    -0.1118033989    -0.3354101966
C       0.0000000221    -1.5652475842    -0.2236067977
C       0.2500000142    -1.0062305898    -0.7826237921

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine find_space_group (1):
     point group orientation incorrect
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Best regards,
Carlos Reis.
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