[Pw_forum] wrong representation in qe-6.0

[Paolo Giannozzi]

Answering myself: later, for a specific k-point. Quick example showing the
problem attached.

Paolo

On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> When does this happen? at the beginning of the phonon calculation or later?
>
> Paolo
>
> On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY <antoine.jay at polytechnique.edu
> > wrote:
>
>> Hello community & developers,
>>
>> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this
>> message:
>>      from set_irr_sym_new : error #      2111
>>      wrong representation
>>
>> I send down the atomic positions as I know from previous mail (Lorenzo
>> Paulatto 2012-07-23) that you need some tests to find a reliable way to
>> generate the initial random pseudo-dynamical matrix (random_matrix.f90).
>> Lattice and atomic positions are already converged.
>>
>> Increasing the threshold 10^-6 to 10^-4 line 156 and 158  of
>> set_irr_sym.f90
>> does not solve this issue.
>>
>> Do you have any other suggestion?
>>
>> Thank you very much
>>
>> Antoine Jay
>>
>> &control
>>     calculation = 'scf',
>>     prefix      = '$name.$Pression',
>>     tstress     = .true.,
>>     tprnfor     = .true.,
>>     pseudo_dir  = '$PSEUDO_DIR/',
>>     outdir      = '$TMP_DIR/',
>>     etot_conv_thr=1.0d-6,
>>     forc_conv_thr=1.0d-4,
>>     nstep=1400,
>>     wf_collect=.true.
>> /
>> &system
>>     ibrav =8
>>     celldm(1) = 9.213227
>>     celldm(2) = 1.113897
>>     celldm(3) = 1.365520
>>     nat=  28,
>>     ntyp= 5,
>>     ecutwfc =80,
>> /
>>  &electrons
>>     diagonalization='david'
>>     mixing_beta = 0.7
>>     conv_thr =  1.0d-13
>>     electron_maxstep=800
>> /
>> ATOMIC_SPECIES
>> B1   10.810  B.gga.pw91.UPF
>> B2   10.810  B.gga.pw91.UPF
>> B3   10.810  B.gga.pw91.UPF
>> B4   10.810  B.gga.pw91.UPF
>> B5   10.810  B.gga.pw91.UPF
>> ATOMIC_POSITIONS {crystal}
>> B1       0.1704979   0.475506132   0.000000000
>> B2       0.1597472   0.719824335   0.627390639
>> B3       0.3462299   0.908257987   0.787690908
>> B4       0.3505384   0.726605058   0.000000000
>> B5       0.1635420   0.991258129   0.000000000
>> B1       0.8295020   0.524493868   0.000000000
>> B1       0.3295030   0.975507731   0.500000000
>> B1       0.6704969   0.024492269   0.500000000
>> B2       0.8402527   0.280175665   0.627390639
>> B2       0.3402485   0.219820769   0.872609128
>> B2       0.6597514   0.780179231   0.872609128
>> B2       0.8402527   0.280175665   0.372609361
>> B2       0.1597472   0.719824335   0.372609361
>> B2       0.6597514   0.780179231   0.127390872
>> B2       0.3402485   0.219820769   0.127390872
>> B3       0.6537700   0.091742013   0.787690908
>> B3       0.1537717   0.408261072   0.712309649
>> B3       0.8462282   0.591738928   0.712309649
>> B3       0.6537700   0.091742013   0.212309092
>> B3       0.3462299   0.908257987   0.212309092
>> B3       0.8462282   0.591738928   0.287690351
>> B3       0.1537717   0.408261072   0.287690351
>> B4       0.6494615   0.273394942   0.000000000
>> B4       0.1494677   0.226608664   0.500000000
>> B4       0.8505322   0.773391336   0.500000000
>> B5       0.8364579   0.008741871   0.000000000
>> B5       0.3364577   0.491264003   0.500000000
>> B5       0.6635422   0.508735997   0.500000000
>> K_POINTS {automatic}
>> 6 6 6 1 1 1
>> EOF
>>
>> and the ph run:
>>
>> phonon of $name
>>  &inputph
>>   recover=.true.
>>   tr2_ph=1.0d-14,
>>   prefix='$name.$Pression',
>>   amass(1)=10.810,
>>   amass(2)=10.810,
>>   amass(3)=10.810,
>>   amass(4)=10.810,
>>   amass(5)=10.810,
>>   outdir='$TMP_DIR/'
>>   fildyn='$name.$Pression.dyn',
>>   fildrho='$name.$Pression.drho',
>>   ldisp=.true.,
>>   nq1=4, nq2=4, nq3=4
>>  /
>> EOF
>>
>>
>>
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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