[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output

[hqtst42]

Dear Paolo, many thanks for your reply. There is still an unexplained
problem when I execute your file on our cluster ; it returns " Input
ibrav not compatible with space group number ". The only obvious
difference is the version number (6.0 vs 6.1), but I cannot see any
entry that would apply to this case…

Henri

Le 2017/04/20 à 21:40, Paolo Giannozzi a écrit :
> You cannot set a different "ibrav" from what the code expects for a
> given space group. If you want a structure with unique axis "b"
> (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12.
> Both structures (which are not the same, though) have 4 symmetry
> operations
>
> Paolo
>
>
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&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   prefix = 'testmol',
   verbosity = 'default' ,
   tstress = .true.,
   tprnfor = .true.,
   pseudo_dir = '../',
   outdir = '/tmp/exec-for-all/',
   etot_conv_thr = 0.0001 ,
   nstep = 100,
/

&system
   ibrav = -12
   space_group = 14
   uniqueb = .true.
   use_all_frac = .true.
   A = 14.667,
   B = 7.886,
   C = 10.730,
   cosAB = 0,
   cosAC = -0.084947397,
   cosBC = 0,
   nat = 33
   ntyp = 3
   ecutwfc =50.0
   spline_ps = .true.
   tot_charge = 0
   /
&electrons
   electron_maxstep = 100,
   conv_thr = 1.0D-6 ,
   startingpot = 'atomic' ,
   startingwfc = 'atomic' ,
   mixing_mode = 'plain' ,
   mixing_beta = 0.7D0 ,
   mixing_ndim = 8,
   diagonalization = 'david' ,
   scf_must_converge = .FALSE. ,
   /
&ions
   ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.010  C.pbe-tm-gipaw.UPF
H  1.007  H.pbe-tm-gipaw.UPF
O 15.999  O.pbe-tm-gipaw.UPF

ATOMIC_POSITIONS (crystal_sg)
C 0.41617 0.3483 0.3962 
C 0.35013 0.2207 0.3217 
C 0.3996 0.1089 0.2383
C 0.30378 0.1238 0.4203 
C 0.21726 0.1726 0.4466 
C 0.17604 0.0902 0.5385 
C 0.22027 -0.0484 0.6065
C 0.30785 -0.0965 0.5821
C 0.34864 -0.0127 0.4879
C 0.17414 -0.1385 0.7045
C 0.09696 -0.2639 0.6467
C 0.0414 -0.3210 0.7486 
C 0.1373 -0.4152 0.5836 
O 0.37920 0.4968 0.4148 
O 0.49690 0.3117 0.4375 
H 0.4247 0.5665 0.4693
H 0.2948 0.2919 0.2600
H 0.4571 0.0403 0.2956
H 0.4299 0.1810 0.1712
H 0.3514 0.0176 0.1875
H 0.1812 0.2830 0.3945
H 0.1097 0.1262  0.5560
H 0.3458 -0.1972 0.6359
H 0.4175 -0.0544 0.4738
H 0.2270 -0.2108 0.7714
H 0.1455 -0.0431 0.7647
H 0.0510 -0.1936 0.5721
H 0.0865 -0.3837 0.8247
H 0.0101 -0.2159 0.7895
H -0.0163 -0.4031 0.7025
H 0.1799 -0.3750 0.5153
H 0.0799 -0.4965 0.5345
H 0.1806 -0.4871 0.6535
K_POINTS automatic 
1 1 1 1 1 1
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     Program PWSCF v.6.0 (svn rev. 13079) starts on 21Apr2017 at 14:15:31 

     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    32 processors
     R & G space division:  proc/nbgrp/npool/nimage =      32
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

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     Error in routine input (1):

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     Error in routine input (1):
     Input ibrav not compatible with space group number
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     Error in routine input (1):
     Input ibrav not compatible with space group number
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     Error in routine input (1):
     Input ibrav not compatible with space group number

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     Input ibrav not compatible with space group number
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     stopping ...


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     Error in routine input (1):
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     Error in routine input (1):
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     Error in routine input (1):
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     Error in routine input (1):
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     Error in routine input (1):
     Input ibrav not compatible with space group number
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     Error in routine input (1):
     Input ibrav not compatible with space group number
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