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 <[email protected]> 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 <[email protected] > > 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 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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
prob.tar.gz
Description: GNU Zip compressed data
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