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- From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] about electron-phonon interaction
- Date: Mon, 7 Sep 2009 15:11:35 +0200
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your abinit run did not do all the perturbations for the atoms beyond
the first. Please see the attached new tutorial file for a simpler way
of inputting the qpoints etc... (only works with the latest abinit
version - 5.8.4 should be ok) Basically you are missing rfatpol 2, 3,
etc...
Matthieu
2009/9/7 yx_pxmu <yx_pxmu@163.com>:
> DEAR ALL:
>
> When I do EPI,i was caught by following problem, after carefully checked
> the input files ,I cannot get through this problem ,any suggestion will be
> appreciable.
>
> ERRORS reads:
> read_gkk : calling inpphon to calculate the dynamical matrix
>
> read_gkk : calling insy3 to examine the symmetries of the full perturbation
> idir = 3 ipert = 3 and Q point = 43
>
> insy3 : found 2 symmetries that leave the perturbation invariant :
> 1 0 0 0 1 0 0 0 1
> 0 1 0 1 0 0 0 0 1
> read_gkk : isppol = 1
> read_gkk : Done completing the kpoints for pert 9
> read_gkk: tdonecompl = 0
> read_gkk : ERROR-
> gkk element 4 1 1 1 was not found by symmetry operations on
> the irreducible perturbations and qpoints given
>
> leave_new : decision taken to exit ...
>
> some part of input file reads:
> #GS
> ndtset 73
> kptopt1 3
> tolwfr1 1.0d-14
> prtden1 1
> iscf1 7
> ####################
> acell 8.7981852893E+00 8.7981852893E+00 5.5222825499E+00 Bohr
> rprim 1.0 0 0
> 0 1.0 0
> 0 0 1.0
> ntypat 2
> znucl 23 8
> natom 6
> typat 2*1 4*2
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
> 3.0032619813E-01 3.0032619813E-01 0.0000000000E+00
> 6.9967380187E-01 6.9967380187E-01 0.0000000000E+00
> 8.0032619813E-01 1.9967380187E-01 5.0000000000E-01
> 1.9967380187E-01 8.0032619813E-01 5.0000000000E-01
> ######################################
> occopt 3
> tsmear 0.02 ev
> nband 28
> ecut 5
> ngkpt 4 4 4
> nstep 60
> nline 15
> #####################################
> nshiftk 1
> shiftk 0.0 0.0 0.0
> iscf2 -3 tolwfr2 1.0d-10 getden2
> 1 kptopt2 3 nqpt2 1 qpt2 0.00000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol3 1 6 rfdir3 1 0 0 rfphon3 1 tolvrs3 1.0e-5 getwfk3 1 getwfq3
> 2 kptopt3 3 nqpt3 1 qpt3 0.00000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol4 1 6 rfdir4 0 1 0 rfphon4 1 tolvrs4 1.0e-5 getwfk4 1 getwfq4
> 2 kptopt4 3 nqpt4 1 qpt4 0.00000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol5 1 6 rfdir5 0 0 1 rfphon5 1 tolvrs5 1.0e-5 getwfk5 1 getwfq5
> 2 kptopt5 3 nqpt5 1 qpt5 0.00000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> iscf6 -3 tolwfr6 1.0d-10 getden6
> 1 kptopt6 3 nqpt6 1 qpt6 0.25000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol7 1 6 rfdir7 1 0 0 rfphon7 1 tolvrs7 1.0e-5 getwfk7 1 getwfq7
> 6 kptopt7 3 nqpt7 1 qpt7 0.25000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol8 1 6 rfdir8 0 1 0 rfphon8 1 tolvrs8 1.0e-5 getwfk8 1 getwfq8
> 6 kptopt8 3 nqpt8 1 qpt8 0.25000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> rfatpol9 1 6 rfdir9 0 0 1 rfphon9 1 tolvrs9 1.0e-5 getwfk9 1 getwfq9
> 6 kptopt9 3 nqpt9 1 qpt9 0.25000000000000D+00 0.000000000
> 00000D+00 0.00000000000000D+00
> iscf10 -3 tolwfr10 1.0d-10 getden10
> 1 kptopt10 3 nqpt10 1 qpt10 0.50000000000000D+00 0.000
> 00000000000D+00 0.00000000000000D+00
> rfatpol11 1 6 rfdir11 1 0 0 rfphon11 1 tolvrs11 1.0e-5 getwfk11 1
> getwfq11 10 kptopt11 3 nqpt11 1 qpt11 0.50000000000000D+00 0
> .00000000000000D+00 0.00000000000000D+00
> rfatpol12 1 6 rfdir12 0 1 0 rfphon12 1 tolvrs12 1.0e-5 getwfk12 1
> getwfq12 10 kptopt12 3 nqpt12 1 qpt12 0.50000000000000D+00 0
> .00000000000000D+00 0.00000000000000D+00
> rfatpol13 1 6 rfdir13 0 0 1 rfphon13 1 tolvrs13 1.0e-5 getwfk13 1
> getwfq13 10 kptopt13 3 nqpt13 1 qpt13 0.50000000000000D+00 0
> .00000000000000D+00 0.00000000000000D+00
> iscf14 -3 tolwfr14 1.0d-10 getden14
> 1 kptopt14 3 nqpt14 1 qpt14 0.25000000000000D+00 0.250
> 00000000000D+00 0.00000000000000D+00
> rfatpol15 1 6 rfdir15 1 0 0 rfphon15 1 tolvrs15 1.0e-5 getwfk15 1
> getwfq15 14 kptopt15 3 nqpt15 1 qpt15 0.25000000000000D+00 0
> .25000000000000D+00 0.00000000000000D+00
> rfatpol16 1 6 rfdir16 0 1 0 rfphon16 1 tolvrs16 1.0e-5 getwfk16 1
> getwfq16 14 kptopt16 3 nqpt16 1 qpt16 0.25000000000000D+00 0
> .25000000000000D+00 0.00000000000000D+00
> rfatpol17 1 6 rfdir17 0 0 1 rfphon17 1 tolvrs17 1.0e-5 getwfk17 1
> getwfq17 14 kptopt17 3 nqpt17 1 qpt17 0.25000000000000D+00 0
> .25000000000000D+00 0.00000000000000D+00
> ..............................................................( others were
> neglected for short!)
>
> Also ,i got 136 1WF files :
> data_o_DS3_1WF1
> data_o_DS3_1WF7
> data_o_DS4_1WF2
> data_o_DS4_1WF8
> data_o_DS5_1WF3
> data_o_DS5_1WF9
> data_o_DS7_1WF1
> data_o_DS7_1WF7
> data_o_DS8_1WF2
> data_o_DS8_1WF8
> data_o_DS9_1WF3
> data_o_DS9_1WF9
> data_o_DS11_1WF1
> data_o_DS11_1WF7
> data_o_DS12_1WF2
> data_o_DS12_1WF8
> data_o_DS13_1WF3
> data_o_DS13_1WF9
> data_o_DS15_1WF1
> data_o_DS15_1WF4
> data_o_DS15_1WF7
> data_o_DS15_1WF13
> data_o_DS16_1WF2
> data_o_DS16_1WF5
> data_o_DS16_1WF8
> data_o_DS16_1WF14
> data_o_DS17_1WF3
> data_o_DS17_1WF6
> data_o_DS17_1WF9
> data_o_DS17_1WF15
> data_o_DS19_1WF1
> data_o_DS19_1WF7
> data_o_DS20_1WF2
> data_o_DS20_1WF8
> data_o_DS21_1WF3
> data_o_DS21_1WF9
> data_o_DS23_1WF1
> data_o_DS23_1WF7
> data_o_DS24_1WF2
> data_o_DS24_1WF8
> data_o_DS25_1WF3
> data_o_DS25_1WF9
> data_o_DS27_1WF1
> data_o_DS27_1WF7
> data_o_DS28_1WF2
> data_o_DS28_1WF8
> data_o_DS29_1WF3
> data_o_DS29_1WF9
> data_o_DS31_1WF1
> data_o_DS31_1WF7
> data_o_DS32_1WF2
> data_o_DS32_1WF8
> data_o_DS33_1WF3
> data_o_DS33_1WF9
> data_o_DS35_1WF1
> data_o_DS35_1WF7
> data_o_DS36_1WF2
> data_o_DS36_1WF8
> data_o_DS37_1WF3
> data_o_DS37_1WF9
> data_o_DS39_1WF1
> data_o_DS39_1WF4
> data_o_DS39_1WF7
> data_o_DS39_1WF13
> data_o_DS40_1WF2
> data_o_DS40_1WF5
> data_o_DS40_1WF8
> data_o_DS40_1WF14
> data_o_DS41_1WF3
> data_o_DS41_1WF6
> data_o_DS41_1WF9
> data_o_DS41_1WF15
> data_o_DS43_1WF1
> data_o_DS43_1WF7
> data_o_DS44_1WF2
> data_o_DS44_1WF8
> data_o_DS45_1WF3
> data_o_DS45_1WF9
> data_o_DS47_1WF1
> data_o_DS47_1WF7
> data_o_DS48_1WF2
> data_o_DS48_1WF8
> data_o_DS49_1WF3
> data_o_DS49_1WF9
> data_o_DS51_1WF1
> data_o_DS51_1WF7
> data_o_DS52_1WF2
> data_o_DS52_1WF8
> data_o_DS53_1WF3
> data_o_DS53_1WF9
> data_o_DS55_1WF1
> data_o_DS55_1WF7
> data_o_DS56_1WF2
> data_o_DS56_1WF8
> data_o_DS57_1WF3
> data_o_DS57_1WF9
> data_o_DS59_1WF1
> data_o_DS59_1WF7
> data_o_DS60_1WF2
> data_o_DS60_1WF8
> data_o_DS61_1WF3
> data_o_DS61_1WF9
> data_o_DS63_1WF1
> data_o_DS63_1WF4
> data_o_DS63_1WF7
> data_o_DS63_1WF13
> data_o_DS64_1WF2
> data_o_DS64_1WF5
> data_o_DS64_1WF8
> data_o_DS64_1WF14
> data_o_DS65_1WF3
> data_o_DS65_1WF6
> data_o_DS65_1WF9
> data_o_DS65_1WF15
> data_o_DS67_1WF1
> data_o_DS67_1WF7
> data_o_DS68_1WF2
> data_o_DS68_1WF8
> data_o_DS69_1WF3
> data_o_DS69_1WF9
> data_o_DS71_1WF1
> data_o_DS71_1WF7
> data_o_DS72_1WF2
> data_o_DS72_1WF8
> data_o_DS73_1WF3
> data_o_DS73_1WF9
>
> Thanks for reading .
>
> Yuanxun
>
>
>
>
> ________________________________
> 没有广告的终身免费邮箱,www.yeah.net
--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Phone : +32 4 366 37 50
Fax : +32 4 366 36 29
Mail : matthieu.jean.verstraete@gmail.com
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- [abinit-forum] about electron-phonon interaction, yx_pxmu, 09/07/2009
- Re: [abinit-forum] about electron-phonon interaction, matthieu verstraete, 09/07/2009
- {Spam?} Re:Re: [abinit-forum] about electron-phonon interaction, yx_pxmu, 09/07/2009
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