[Sax-project-users] GW calculation on organic semiconductor
xiaoyinxie
xiaoyinxie at 126.com
Mon Apr 20 05:37:40 CEST 2009
Dear Sax developers:
I am now doing GW calculation with Sax-1.0.0 , When I test the code with examples (example3)by calculating the band gap of Silicon ,It was running well, I got a reasonable bandgap of 0.98eV with 8*8*8 k-mesh .
Problem came out during I calculting the bandgap of P3HT <poly(3-hexylthiophene)> which has 1-D long polymer chain structure.As I increase the number of k-points ,The band gap decreases relatively . A 0.26eV band gap of which experimental value is 1.9eV was obtained with 12*1*1 k-mesh.
Similar problem happens when calculating the band gap of polyacetylene.
I am not sure if I wrongly selected the parameters of GW calcultion or SAX code does not fit calculating band gap of oranic semiconductor(or some bugs exist) .
Hope you can give me some recommendation.
My input files are as follows:
PW1.inp
&CONTROL
title="P3HT"
calculation='scf',
restart_mode = 'from_scratch',
tprnfor=.t.,
PSEUDO_DIR='/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/',
prefix='P3HT',
/
&SYSTEM
ibrav = 0,
celldm(1) = 15.0,
nat = 50,
ntyp = 3,
ecutwfc = 30.0 ,
ecutrho = 180.0,
nosym=.true.,
nbnd = 120,
/
&ELECTRONS
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 3.00000000 0.000000000
0.000000000 0.000000000 1.100000000
ATOMIC_SPECIES
C 12.0107 C.GG.UPF
S 32.0660 S.pz-bhs.UPF
H 1.00079 H.vbc.new.UPF
ATOMIC_POSITIONS angstrom
C 1.217895241 0.002248390 0.001143191
C 1.765269676 1.286141466 0.000076174
C 3.177952059 1.363894578 0.000132124
C 3.787482281 0.100166278 0.001199236
C 3.973235161 2.646483093 -0.001256180
C 3.185858486 3.954894242 0.000112415
C 4.090657661 5.191548144 -0.001076051
C 3.282609183 6.487323099 0.000637591
C 4.093987701 7.782833685 -0.001508102
C 3.182660520 9.009024821 0.000878701
S 2.551626394 -1.144435997 0.002672455
H 4.650002196 2.646646813 0.871941232
H 4.647483056 2.646548858 -0.876429889
H 2.527397896 3.995646753 0.883065789
H 2.524171981 3.996054016 -0.880430210
H 4.757007903 5.165517889 0.878170567
H 4.754501263 5.165922255 -0.882226937
H 2.617837552 6.490529999 0.881640276
H 2.613018269 6.490269877 -0.876737817
H 4.759799962 7.808734653 0.876661741
H 4.755523982 7.808731675 -0.882894271
H 2.531398653 9.009126194 0.887301738
H 2.526293733 9.009243840 -0.881799573
H 3.747595410 9.950782334 -0.000595651
C 5.185008991 -0.284008523 0.000832983
C 5.722371253 -1.568956760 0.000218186
C 7.133923165 -1.645651506 0.000380522
C 7.753277987 -0.383102429 0.000989843
C 7.916880779 -2.934145369 -0.000021308
C 7.122472324 -4.240039327 -0.000077630
C 8.025195543 -5.479704033 -0.000153593
C 7.220865197 -6.778318100 -0.000041689
C 8.042955689 -8.066952378 -0.001012927
C 7.149026332 -9.307014617 0.000136136
S 6.517046608 0.861883019 0.001245678
H 8.589929155 -2.935288364 0.874944728
H 8.589925918 -2.934984712 -0.875010814
H 6.462100374 -4.279709479 0.881715428
H 6.462008825 -4.279716881 -0.881803967
H 8.690588297 -5.452773545 0.880062815
H 8.690429673 -5.452740713 -0.880481541
H 6.554715753 -6.784987086 0.879680222
H 6.553368869 -6.784354545 -0.878739903
H 8.708859075 -8.085706520 0.877670127
H 8.706861590 -8.085785792 -0.881197479
H 6.495783018 -9.318176822 0.885110623
H 6.496059032 -9.320576794 -0.885035711
H 7.728684857 -10.239295533 0.001631764
H 1.135198120 2.173715970 -0.001216108
H 5.082477354 -2.450566116 -0.000504931
K_POINTS crystal
2
0.250000000 0.500000000 0.500000000 0.500000000
0.750000000 0.500000000 0.500000000 0.500000000
GW1.inp
<input>
<sax_options
calculation_kind = "GW"
start_from = "DFT"
gw_integration_method = "SSHF"
lorentzian_broadening = "0.01"
nbandmin = "1"
nbandmax = "120"
nelec = "120.0"
convert_from_pwscf="T"
convert_from_pwscf_file="P3HT.export/index.xml"
system_kind="1D"
calc_polarizability="T"
cutoff_polarizability="6.0"
calc_w="T"
cutoff_fock="30.0"
cutoff_density="6.0"
cutoff_vloc= "6.0"
cutoff_vxc ="6.0"
/>
<structure>
<direct
a1 = " 15.0 , 0.0 , 0.0"
a2 = " 0.0 , 45.0 , 0.0"
a3 = " 0.0 , 0.0 , 16.5" />
</structure>
<atoms>
<types ntypes="3">
C "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/C.GG.UPF" 30.0
S "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/S.pz-bhs.UPF" 30.0
H "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/H.vbc.new.UPF" 30.0
</types>
<positions natoms="50" units="angstrom" alat="1.0">
C 1.217895241 0.002248390 0.001143191
C 1.765269676 1.286141466 0.000076174
C 3.177952059 1.363894578 0.000132124
C 3.787482281 0.100166278 0.001199236
C 3.973235161 2.646483093 -0.001256180
C 3.185858486 3.954894242 0.000112415
C 4.090657661 5.191548144 -0.001076051
C 3.282609183 6.487323099 0.000637591
C 4.093987701 7.782833685 -0.001508102
C 3.182660520 9.009024821 0.000878701
S 2.551626394 -1.144435997 0.002672455
H 4.650002196 2.646646813 0.871941232
H 4.647483056 2.646548858 -0.876429889
H 2.527397896 3.995646753 0.883065789
H 2.524171981 3.996054016 -0.880430210
H 4.757007903 5.165517889 0.878170567
H 4.754501263 5.165922255 -0.882226937
H 2.617837552 6.490529999 0.881640276
H 2.613018269 6.490269877 -0.876737817
H 4.759799962 7.808734653 0.876661741
H 4.755523982 7.808731675 -0.882894271
H 2.531398653 9.009126194 0.887301738
H 2.526293733 9.009243840 -0.881799573
H 3.747595410 9.950782334 -0.000595651
C 5.185008991 -0.284008523 0.000832983
C 5.722371253 -1.568956760 0.000218186
C 7.133923165 -1.645651506 0.000380522
C 7.753277987 -0.383102429 0.000989843
C 7.916880779 -2.934145369 -0.000021308
C 7.122472324 -4.240039327 -0.000077630
C 8.025195543 -5.479704033 -0.000153593
C 7.220865197 -6.778318100 -0.000041689
C 8.042955689 -8.066952378 -0.001012927
C 7.149026332 -9.307014617 0.000136136
S 6.517046608 0.861883019 0.001245678
H 8.589929155 -2.935288364 0.874944728
H 8.589925918 -2.934984712 -0.875010814
H 6.462100374 -4.279709479 0.881715428
H 6.462008825 -4.279716881 -0.881803967
H 8.690588297 -5.452773545 0.880062815
H 8.690429673 -5.452740713 -0.880481541
H 6.554715753 -6.784987086 0.879680222
H 6.553368869 -6.784354545 -0.878739903
H 8.708859075 -8.085706520 0.877670127
H 8.706861590 -8.085785792 -0.881197479
H 6.495783018 -9.318176822 0.885110623
H 6.496059032 -9.320576794 -0.885035711
H 7.728684857 -10.239295533 0.001631764
H 1.135198120 2.173715970 -0.001216108
H 5.082477354 -2.450566116 -0.000504931
</positions>
</atoms>
<kmesh>
<mesh nk="2 1 1" shift="0.5 0.5 0.5"/>
</kmesh>
</input>
PW2.inp
&CONTROL
title="P3HT"
calculation='scf',
restart_mode = 'from_scratch',
tprnfor=.t.,
PSEUDO_DIR='/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/',
prefix='P3HT',
/
&SYSTEM
ibrav = 0,
celldm(1) = 15.0,
nat = 50,
ntyp = 3,
ecutwfc = 30.0 ,
ecutrho = 180.0,
nosym=.true.,
nbnd = 120,
/
&ELECTRONS
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 3.00000000 0.000000000
0.000000000 0.000000000 1.100000000
ATOMIC_SPECIES
C 12.0107 C.GG.UPF
S 32.0660 S.pz-bhs.UPF
H 1.00079 H.vbc.new.UPF
ATOMIC_POSITIONS angstrom
C 1.217895241 0.002248390 0.001143191
C 1.765269676 1.286141466 0.000076174
C 3.177952059 1.363894578 0.000132124
C 3.787482281 0.100166278 0.001199236
C 3.973235161 2.646483093 -0.001256180
C 3.185858486 3.954894242 0.000112415
C 4.090657661 5.191548144 -0.001076051
C 3.282609183 6.487323099 0.000637591
C 4.093987701 7.782833685 -0.001508102
C 3.182660520 9.009024821 0.000878701
S 2.551626394 -1.144435997 0.002672455
H 4.650002196 2.646646813 0.871941232
H 4.647483056 2.646548858 -0.876429889
H 2.527397896 3.995646753 0.883065789
H 2.524171981 3.996054016 -0.880430210
H 4.757007903 5.165517889 0.878170567
H 4.754501263 5.165922255 -0.882226937
H 2.617837552 6.490529999 0.881640276
H 2.613018269 6.490269877 -0.876737817
H 4.759799962 7.808734653 0.876661741
H 4.755523982 7.808731675 -0.882894271
H 2.531398653 9.009126194 0.887301738
H 2.526293733 9.009243840 -0.881799573
H 3.747595410 9.950782334 -0.000595651
C 5.185008991 -0.284008523 0.000832983
C 5.722371253 -1.568956760 0.000218186
C 7.133923165 -1.645651506 0.000380522
C 7.753277987 -0.383102429 0.000989843
C 7.916880779 -2.934145369 -0.000021308
C 7.122472324 -4.240039327 -0.000077630
C 8.025195543 -5.479704033 -0.000153593
C 7.220865197 -6.778318100 -0.000041689
C 8.042955689 -8.066952378 -0.001012927
C 7.149026332 -9.307014617 0.000136136
S 6.517046608 0.861883019 0.001245678
H 8.589929155 -2.935288364 0.874944728
H 8.589925918 -2.934984712 -0.875010814
H 6.462100374 -4.279709479 0.881715428
H 6.462008825 -4.279716881 -0.881803967
H 8.690588297 -5.452773545 0.880062815
H 8.690429673 -5.452740713 -0.880481541
H 6.554715753 -6.784987086 0.879680222
H 6.553368869 -6.784354545 -0.878739903
H 8.708859075 -8.085706520 0.877670127
H 8.706861590 -8.085785792 -0.881197479
H 6.495783018 -9.318176822 0.885110623
H 6.496059032 -9.320576794 -0.885035711
H 7.728684857 -10.239295533 0.001631764
H 1.135198120 2.173715970 -0.001216108
H 5.082477354 -2.450566116 -0.000504931
K_POINTS crystal
2
0.000000000 0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000 0.500000000
GW2.inp
<input>
<sax_options
calculation_kind = "GW"
start_from = "DFT"
gw_integration_method = "SSHF"
lorentzian_broadening = "0.01"
nbandmin = "1"
nbandmax = "120"
nelec = "120.0"
convert_from_pwscf="T"
convert_from_pwscf_file="P3HT.export/index.xml"
system_kind="1D"
calc_polarizability="F"
cutoff_polarizability="6.0"
calc_w="F"
cutoff_fock="30.0"
cutoff_density="6.0"
cutoff_vloc= "6.0"
cutoff_vxc ="6.0"
calc_sigma_x="T"
calc_sigma_c="T"
calc_energies = "T"
calc_sp_hmatrix = "T"
sigma_nbmin = "1"
sigma_nbmax = "80"
diagonal = "T"
sigma_first_order = "T"
calc_QP_states = "T"
/>
<structure>
<direct
a1 = " 15.0 , 0.0 , 0.0"
a2 = " 0.0 , 45.0 , 0.0"
a3 = " 0.0 , 0.0 , 16.5" />
</structure>
<atoms>
<types ntypes="3">
C "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/C.GG.UPF" 30.0
S "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/S.pz-bhs.UPF" 30.0
H "/home/2/xiexiaoyin/sax-1.0.0/sax/examples/pseudos/H.vbc.new.UPF" 30.0
</types>
<positions natoms="50" units="angstrom" alat="1.0">
C 1.217895241 0.002248390 0.001143191
C 1.765269676 1.286141466 0.000076174
C 3.177952059 1.363894578 0.000132124
C 3.787482281 0.100166278 0.001199236
C 3.973235161 2.646483093 -0.001256180
C 3.185858486 3.954894242 0.000112415
C 4.090657661 5.191548144 -0.001076051
C 3.282609183 6.487323099 0.000637591
C 4.093987701 7.782833685 -0.001508102
C 3.182660520 9.009024821 0.000878701
S 2.551626394 -1.144435997 0.002672455
H 4.650002196 2.646646813 0.871941232
H 4.647483056 2.646548858 -0.876429889
H 2.527397896 3.995646753 0.883065789
H 2.524171981 3.996054016 -0.880430210
H 4.757007903 5.165517889 0.878170567
H 4.754501263 5.165922255 -0.882226937
H 2.617837552 6.490529999 0.881640276
H 2.613018269 6.490269877 -0.876737817
H 4.759799962 7.808734653 0.876661741
H 4.755523982 7.808731675 -0.882894271
H 2.531398653 9.009126194 0.887301738
H 2.526293733 9.009243840 -0.881799573
H 3.747595410 9.950782334 -0.000595651
C 5.185008991 -0.284008523 0.000832983
C 5.722371253 -1.568956760 0.000218186
C 7.133923165 -1.645651506 0.000380522
C 7.753277987 -0.383102429 0.000989843
C 7.916880779 -2.934145369 -0.000021308
C 7.122472324 -4.240039327 -0.000077630
C 8.025195543 -5.479704033 -0.000153593
C 7.220865197 -6.778318100 -0.000041689
C 8.042955689 -8.066952378 -0.001012927
C 7.149026332 -9.307014617 0.000136136
S 6.517046608 0.861883019 0.001245678
H 8.589929155 -2.935288364 0.874944728
H 8.589925918 -2.934984712 -0.875010814
H 6.462100374 -4.279709479 0.881715428
H 6.462008825 -4.279716881 -0.881803967
H 8.690588297 -5.452773545 0.880062815
H 8.690429673 -5.452740713 -0.880481541
H 6.554715753 -6.784987086 0.879680222
H 6.553368869 -6.784354545 -0.878739903
H 8.708859075 -8.085706520 0.877670127
H 8.706861590 -8.085785792 -0.881197479
H 6.495783018 -9.318176822 0.885110623
H 6.496059032 -9.320576794 -0.885035711
H 7.728684857 -10.239295533 0.001631764
H 1.135198120 2.173715970 -0.001216108
H 5.082477354 -2.450566116 -0.000504931
</positions>
</atoms>
<kmesh>
<mesh nk="2 1 1" shift="0.0 0.0 0.0"/>
</kmesh>
</input>
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