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- From: yx_pxmu <yx_pxmu@163.com>
- To: forum@abinit.org
- Subject: [abinit-forum] about electron-phonon interaction
- Date: Mon, 7 Sep 2009 20:53:21 +0800 (CST)
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
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
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