[Q-e-developers] Probable bug in phonons
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Nov 28 15:46:36 CET 2014
On Fri, 2014-11-28 at 13:33 +0000, Giovanni Pizzi wrote:
> this behavior can be systematically reproduced with different
> svn versions of QE, back at least to revision 8500
so it is not due to recent changes ... any evidence that it is
related to metallicity, or to spin polarization?
P.
> and probably also before (we tested versions from 8500 to 11000 at
> steps of 500, and all provided the same "wrong" results, see data
> below). The test can be reproduced in reasonably short time with the
> input files reported at the end of this email (with pslibrary
> pseudos).
>
>
> We also provide in attachment an example of this behavior for the well
> converged calculations of Fe (input&outputs of pw and ph;
> kmesh=24x24x24, and phonons on 6x6x6 and 10x10x10 meshes).
> The attached figures show an example of the problem when the q-points
> are chosen along the (0,0,z) line, and a comparison between the
> "correct" interpolation for the 6x6x6 q-mesh (note that all phonons
> are positive) and the wrong interpolation for the 10x10x10 q-mesh.
>
>
> We wonder if someone else has ever experienced such a problem. We also
> think that this might be considered a severe problem that should be
> addressed especially because no error or warning message is provided.
>
>
> Thank you in advance,
>
>
> Daniele Dragoni and Giovanni Pizzi
>
>
>
>
>
>
>
>
>
>
>
>
>
> Data from older revisions:
> (folder name: SVN revision; the 8 qpoints belong to a 4x4x4 mesh, and
> only qpoints 1,3,8 are also in the 6x6x6 kmesh used for the SCF
> calculation; input files for SCF and PH follow below)
> 8500/dynmat1: omega( 1) = -0.590377 [THz] = -19.692841
> [cm-1]
> 8500/dynmat1: omega( 2) = -0.590377 [THz] = -19.692841
> [cm-1]
> 8500/dynmat1: omega( 3) = -0.590377 [THz] = -19.692841
> [cm-1]
> 8500/dynmat2: omega( 1) = -18.238132 [THz] = -608.358600
> [cm-1]
> 8500/dynmat2: omega( 2) = -14.917870 [THz] = -497.606579
> [cm-1]
> 8500/dynmat2: omega( 3) = -5.360682 [THz] = -178.813111
> [cm-1]
> 8500/dynmat3: omega( 1) = 5.116020 [THz] = 170.652049
> [cm-1]
> 8500/dynmat3: omega( 2) = 6.910189 [THz] = 230.499104
> [cm-1]
> 8500/dynmat3: omega( 3) = 9.840192 [THz] = 328.233473
> [cm-1]
> 8500/dynmat4: omega( 1) = -17.878328 [THz] = -596.356827
> [cm-1]
> 8500/dynmat4: omega( 2) = -14.055078 [THz] = -468.826953
> [cm-1]
> 8500/dynmat4: omega( 3) = 4.075287 [THz] = 135.936946
> [cm-1]
> 8500/dynmat5: omega( 1) = -20.413217 [THz] = -680.911617
> [cm-1]
> 8500/dynmat5: omega( 2) = -20.309404 [THz] = -677.448788
> [cm-1]
> 8500/dynmat5: omega( 3) = -20.309404 [THz] = -677.448788
> [cm-1]
> 8500/dynmat6: omega( 1) = -18.153438 [THz] = -605.533512
> [cm-1]
> 8500/dynmat6: omega( 2) = -13.491302 [THz] = -450.021393
> [cm-1]
> 8500/dynmat6: omega( 3) = 7.301284 [THz] = 243.544619
> [cm-1]
> 8500/dynmat7: omega( 1) = -19.842645 [THz] = -661.879388
> [cm-1]
> 8500/dynmat7: omega( 2) = -19.842645 [THz] = -661.879388
> [cm-1]
> 8500/dynmat7: omega( 3) = -19.842645 [THz] = -661.879388
> [cm-1]
> 8500/dynmat8: omega( 1) = 10.185086 [THz] = 339.737896
> [cm-1]
> 8500/dynmat8: omega( 2) = 10.185086 [THz] = 339.737896
> [cm-1]
> 8500/dynmat8: omega( 3) = 10.185086 [THz] = 339.737896
> [cm-1]
> 9000/dynmat1: omega( 1) = -0.592712 [THz] = -19.770745
> [cm-1]
> 9000/dynmat1: omega( 2) = -0.592712 [THz] = -19.770745
> [cm-1]
> 9000/dynmat1: omega( 3) = -0.592712 [THz] = -19.770745
> [cm-1]
> 9000/dynmat2: omega( 1) = -18.237125 [THz] = -608.324994
> [cm-1]
> 9000/dynmat2: omega( 2) = -14.916639 [THz] = -497.565517
> [cm-1]
> 9000/dynmat2: omega( 3) = -5.358705 [THz] = -178.747149
> [cm-1]
> 9000/dynmat3: omega( 1) = 5.117581 [THz] = 170.704131
> [cm-1]
> 9000/dynmat3: omega( 2) = 6.911330 [THz] = 230.537139
> [cm-1]
> 9000/dynmat3: omega( 3) = 9.841556 [THz] = 328.278961
> [cm-1]
> 9000/dynmat4: omega( 1) = -17.877269 [THz] = -596.321499
> [cm-1]
> 9000/dynmat4: omega( 2) = -14.053790 [THz] = -468.783972
> [cm-1]
> 9000/dynmat4: omega( 3) = 4.077984 [THz] = 136.026917
> [cm-1]
> 9000/dynmat5: omega( 1) = -20.410496 [THz] = -680.820848
> [cm-1]
> 9000/dynmat5: omega( 2) = -20.306865 [THz] = -677.364092
> [cm-1]
> 9000/dynmat5: omega( 3) = -20.306865 [THz] = -677.364092
> [cm-1]
> 9000/dynmat6: omega( 1) = -18.152324 [THz] = -605.496350
> [cm-1]
> 9000/dynmat6: omega( 2) = -13.489915 [THz] = -449.975145
> [cm-1]
> 9000/dynmat6: omega( 3) = 7.302901 [THz] = 243.598557
> [cm-1]
> 9000/dynmat7: omega( 1) = -19.840424 [THz] = -661.805304
> [cm-1]
> 9000/dynmat7: omega( 2) = -19.840424 [THz] = -661.805304
> [cm-1]
> 9000/dynmat7: omega( 3) = -19.840424 [THz] = -661.805304
> [cm-1]
> 9000/dynmat8: omega( 1) = 10.185938 [THz] = 339.766315
> [cm-1]
> 9000/dynmat8: omega( 2) = 10.185938 [THz] = 339.766315
> [cm-1]
> 9000/dynmat8: omega( 3) = 10.185938 [THz] = 339.766315
> [cm-1]
> 9500/dynmat1: omega( 1) = -0.590362 [THz] = -19.692343
> [cm-1]
> 9500/dynmat1: omega( 2) = -0.590362 [THz] = -19.692343
> [cm-1]
> 9500/dynmat1: omega( 3) = -0.590362 [THz] = -19.692343
> [cm-1]
> 9500/dynmat2: omega( 1) = -18.238237 [THz] = -608.362092
> [cm-1]
> 9500/dynmat2: omega( 2) = -14.917871 [THz] = -497.606611
> [cm-1]
> 9500/dynmat2: omega( 3) = -5.360685 [THz] = -178.813195
> [cm-1]
> 9500/dynmat3: omega( 1) = 5.116022 [THz] = 170.652121
> [cm-1]
> 9500/dynmat3: omega( 2) = 6.910191 [THz] = 230.499164
> [cm-1]
> 9500/dynmat3: omega( 3) = 9.840788 [THz] = 328.253358
> [cm-1]
> 9500/dynmat4: omega( 1) = -17.878327 [THz] = -596.356802
> [cm-1]
> 9500/dynmat4: omega( 2) = -14.055044 [THz] = -468.825819
> [cm-1]
> 9500/dynmat4: omega( 3) = 4.075301 [THz] = 135.937407
> [cm-1]
> 9500/dynmat5: omega( 1) = -20.413130 [THz] = -680.908710
> [cm-1]
> 9500/dynmat5: omega( 2) = -20.309403 [THz] = -677.448775
> [cm-1]
> 9500/dynmat5: omega( 3) = -20.309403 [THz] = -677.448775
> [cm-1]
> 9500/dynmat6: omega( 1) = -18.153469 [THz] = -605.534553
> [cm-1]
> 9500/dynmat6: omega( 2) = -13.491302 [THz] = -450.021402
> [cm-1]
> 9500/dynmat6: omega( 3) = 7.301280 [THz] = 243.544500
> [cm-1]
> 9500/dynmat7: omega( 1) = -19.842973 [THz] = -661.890323
> [cm-1]
> 9500/dynmat7: omega( 2) = -19.842973 [THz] = -661.890323
> [cm-1]
> 9500/dynmat7: omega( 3) = -19.842973 [THz] = -661.890323
> [cm-1]
> 9500/dynmat8: omega( 1) = 10.185085 [THz] = 339.737862
> [cm-1]
> 9500/dynmat8: omega( 2) = 10.185085 [THz] = 339.737862
> [cm-1]
> 9500/dynmat8: omega( 3) = 10.185085 [THz] = 339.737862
> [cm-1]
> 10000/dynmat1: freq ( 1) = -0.590365 [THz] = -19.692448
> [cm-1]
> 10000/dynmat1: freq ( 2) = -0.590365 [THz] = -19.692448
> [cm-1]
> 10000/dynmat1: freq ( 3) = -0.590365 [THz] = -19.692448
> [cm-1]
> 10000/dynmat2: freq ( 1) = -18.238245 [THz] = -608.362357
> [cm-1]
> 10000/dynmat2: freq ( 2) = -14.917869 [THz] = -497.606564
> [cm-1]
> 10000/dynmat2: freq ( 3) = -5.360684 [THz] = -178.813180
> [cm-1]
> 10000/dynmat3: freq ( 1) = 5.116023 [THz] = 170.652156
> [cm-1]
> 10000/dynmat3: freq ( 2) = 6.910189 [THz] = 230.499110
> [cm-1]
> 10000/dynmat3: freq ( 3) = 9.840795 [THz] = 328.253573
> [cm-1]
> 10000/dynmat4: freq ( 1) = -17.878328 [THz] = -596.356839
> [cm-1]
> 10000/dynmat4: freq ( 2) = -14.055079 [THz] = -468.826956
> [cm-1]
> 10000/dynmat4: freq ( 3) = 4.075245 [THz] = 135.935550
> [cm-1]
> 10000/dynmat5: freq ( 1) = -20.413139 [THz] = -680.909014
> [cm-1]
> 10000/dynmat5: freq ( 2) = -20.309404 [THz] = -677.448789
> [cm-1]
> 10000/dynmat5: freq ( 3) = -20.309404 [THz] = -677.448789
> [cm-1]
> 10000/dynmat6: freq ( 1) = -18.153472 [THz] = -605.534658
> [cm-1]
> 10000/dynmat6: freq ( 2) = -13.491303 [THz] = -450.021432
> [cm-1]
> 10000/dynmat6: freq ( 3) = 7.301284 [THz] = 243.544606
> [cm-1]
> 10000/dynmat7: freq ( 1) = -19.842972 [THz] = -661.890313
> [cm-1]
> 10000/dynmat7: freq ( 2) = -19.842972 [THz] = -661.890313
> [cm-1]
> 10000/dynmat7: freq ( 3) = -19.842972 [THz] = -661.890313
> [cm-1]
> 10000/dynmat8: freq ( 1) = 10.185084 [THz] = 339.737838
> [cm-1]
> 10000/dynmat8: freq ( 2) = 10.185084 [THz] = 339.737838
> [cm-1]
> 10000/dynmat8: freq ( 3) = 10.185084 [THz] = 339.737838
> [cm-1]
> 10500/dynmat1: freq ( 1) = -0.590364 [THz] = -19.692432
> [cm-1]
> 10500/dynmat1: freq ( 2) = -0.590364 [THz] = -19.692432
> [cm-1]
> 10500/dynmat1: freq ( 3) = -0.590364 [THz] = -19.692432
> [cm-1]
> 10500/dynmat2: freq ( 1) = -18.238223 [THz] = -608.361647
> [cm-1]
> 10500/dynmat2: freq ( 2) = -14.917870 [THz] = -497.606597
> [cm-1]
> 10500/dynmat2: freq ( 3) = -5.360684 [THz] = -178.813170
> [cm-1]
> 10500/dynmat3: freq ( 1) = 5.116022 [THz] = 170.652112
> [cm-1]
> 10500/dynmat3: freq ( 2) = 6.910191 [THz] = 230.499148
> [cm-1]
> 10500/dynmat3: freq ( 3) = 9.840786 [THz] = 328.253285
> [cm-1]
> 10500/dynmat4: freq ( 1) = -17.878328 [THz] = -596.356829
> [cm-1]
> 10500/dynmat4: freq ( 2) = -14.055010 [THz] = -468.824685
> [cm-1]
> 10500/dynmat4: freq ( 3) = 4.075346 [THz] = 135.938912
> [cm-1]
> 10500/dynmat5: freq ( 1) = -20.413145 [THz] = -680.909226
> [cm-1]
> 10500/dynmat5: freq ( 2) = -20.309403 [THz] = -677.448780
> [cm-1]
> 10500/dynmat5: freq ( 3) = -20.309403 [THz] = -677.448780
> [cm-1]
> 10500/dynmat6: freq ( 1) = -18.153472 [THz] = -605.534649
> [cm-1]
> 10500/dynmat6: freq ( 2) = -13.491302 [THz] = -450.021408
> [cm-1]
> 10500/dynmat6: freq ( 3) = 7.301281 [THz] = 243.544530
> [cm-1]
> 10500/dynmat7: freq ( 1) = -19.842973 [THz] = -661.890327
> [cm-1]
> 10500/dynmat7: freq ( 2) = -19.842973 [THz] = -661.890327
> [cm-1]
> 10500/dynmat7: freq ( 3) = -19.842973 [THz] = -661.890327
> [cm-1]
> 10500/dynmat8: freq ( 1) = 10.185084 [THz] = 339.737839
> [cm-1]
> 10500/dynmat8: freq ( 2) = 10.185084 [THz] = 339.737839
> [cm-1]
> 10500/dynmat8: freq ( 3) = 10.185084 [THz] = 339.737839
> [cm-1]
> 11000/dynmat1: freq ( 1) = -0.590368 [THz] = -19.692544
> [cm-1]
> 11000/dynmat1: freq ( 2) = -0.590368 [THz] = -19.692544
> [cm-1]
> 11000/dynmat1: freq ( 3) = -0.590368 [THz] = -19.692544
> [cm-1]
> 11000/dynmat2: freq ( 1) = -18.238164 [THz] = -608.359663
> [cm-1]
> 11000/dynmat2: freq ( 2) = -14.917869 [THz] = -497.606558
> [cm-1]
> 11000/dynmat2: freq ( 3) = -5.360686 [THz] = -178.813223
> [cm-1]
> 11000/dynmat3: freq ( 1) = 5.116021 [THz] = 170.652098
> [cm-1]
> 11000/dynmat3: freq ( 2) = 6.910193 [THz] = 230.499225
> [cm-1]
> 11000/dynmat3: freq ( 3) = 9.840788 [THz] = 328.253370
> [cm-1]
> 11000/dynmat4: freq ( 1) = -17.878328 [THz] = -596.356825
> [cm-1]
> 11000/dynmat4: freq ( 2) = -14.055063 [THz] = -468.826451
> [cm-1]
> 11000/dynmat4: freq ( 3) = 4.075210 [THz] = 135.934363
> [cm-1]
> 11000/dynmat5: freq ( 1) = -20.413252 [THz] = -680.912796
> [cm-1]
> 11000/dynmat5: freq ( 2) = -20.309404 [THz] = -677.448789
> [cm-1]
> 11000/dynmat5: freq ( 3) = -20.309404 [THz] = -677.448789
> [cm-1]
> 11000/dynmat6: freq ( 1) = -18.153474 [THz] = -605.534704
> [cm-1]
> 11000/dynmat6: freq ( 2) = -13.491302 [THz] = -450.021399
> [cm-1]
> 11000/dynmat6: freq ( 3) = 7.301282 [THz] = 243.544563
> [cm-1]
> 11000/dynmat7: freq ( 1) = -19.842972 [THz] = -661.890317
> [cm-1]
> 11000/dynmat7: freq ( 2) = -19.842972 [THz] = -661.890317
> [cm-1]
> 11000/dynmat7: freq ( 3) = -19.842972 [THz] = -661.890317
> [cm-1]
> 11000/dynmat8: freq ( 1) = 10.185085 [THz] = 339.737859
> [cm-1]
> 11000/dynmat8: freq ( 2) = 10.185085 [THz] = 339.737859
> [cm-1]
> 11000/dynmat8: freq ( 3) = 10.185085 [THz] = 339.737859
> [cm-1]
>
>
>
>
> $ cat pw.in
>
>
> &CONTROL
> calculation = 'scf'
> outdir = './out/'
> prefix = 'aiida'
> pseudo_dir = './pseudo/'
> restart_mode = 'from_scratch'
> verbosity = 'high'
> /
> &SYSTEM
> degauss = 1.0000000000d-02
> ecutrho = 3.2000000000d+02
> ecutwfc = 4.0000000000d+01
> ibrav = 0
> nat = 1
> nspin = 2
> ntyp = 1
> occupations = 'smearing'
> smearing = 'marzari-vanderbilt'
> starting_magnetization = 3.6000000000d-01
> /
> &ELECTRONS
> conv_thr = 1.0000000000d-10
> mixing_beta = 2.0000000000d-01
> /
> ATOMIC_SPECIES
> Fe 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1-tested-pslib030.UPF
> ATOMIC_POSITIONS angstrom
> Fe 0.0000000000 0.0000000000 0.0000000000
> K_POINTS automatic
> 6 6 6 0 0 0
> CELL_PARAMETERS angstrom
> 1.4167999999 1.4167999999 1.4167999999
> -1.4167999999 1.4167999999 1.4167999999
> -1.4167999999 -1.4167999999 1.4167999999
>
>
>
>
> $ cat ph.in
>
>
> AiiDA calculation
> &INPUTPH
> fildyn = 'dynmat'
> iverbosity = 1
> ldisp = .true.
> nq1 = 4
> nq2 = 4
> nq3 = 4
> outdir = './out/'
> prefix = 'aiida'
> tr2_ph = 1.0000000000d-16
> /
>
>
>
>
> --
> Giovanni Pizzi
> Post-doctoral Research Scientist
> EPFL STI IMX THEOS
> MXC 340 (Bâtiment MXC)
> Station 12
> CH-1015 Lausanne (Switzerland)
> Phone: +41 21 69 31124
>
>
>
>
>
>
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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