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
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