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{Spam?} Re:Re: [abinit-forum] about electron-phonon interaction


Chronological Thread 
  • From: yx_pxmu <yx_pxmu@163.com>
  • To: forum@abinit.org
  • Subject: {Spam?} Re:Re: [abinit-forum] about electron-phonon interaction
  • Date: Tue, 8 Sep 2009 00:27:02 +0800 (CST)
Thanks for professor Matthieu Verstraete.
Also,anyone who met the same error may get out by looking the handbook (Abinit electron phonon interaction calculations for geniuses) written by professor Matthieu Verstraete containing in the software.

Yuanxun
 
 > -----原始邮件-----
> 发件人: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
> 发送时间: 2009年9月7日 星期一
> 收件人: forum@abinit.org
> 抄送: 
> 主题: Re: [abinit-forum] about electron-phonon interaction
> 
> 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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