Dear QE users and developers,
Thanks for your attention. As i was doing GW tests for Bi2Te3 using GWW package
(5.3.0 VERSION), there were some problems shown:
Firstly, i found that GW is only applicable for insulator or semiconductor, is
it right?
Secondly, when i did pw4gww calculations, it always stopped without any error
information. The final information in the output file of pw4gww.x is that:
Calculate FK matrix
f_conduction : 203.43s CPU 253.90s WALL ( 1 calls)
NUMW_PROD_ALL 100
ATT1 18099
ATT2 18099
ATT3 18099
ATT4 18099
ATT5 18099
Could somebody tell me how it happen? I guess it should be the problem of
calculating polarization, but i can get the key point in the code.
All my input files are following:
&control
title=' cell '
calculation='scf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
&system
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd = 84
/
&electrons
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.333333333 0.666666667 0.064590769
Bi 0.000000000 0.000000000 0.397923586
Bi 0.666666667 0.333333333 0.731257731
Bi 0.333333333 0.666666667 0.268742269
Bi 0.000000000 0.000000000 0.602076414
Bi 0.666666667 0.333333333 0.935409230
Te 0.000000000 0.000000000 0.000000000
Te 0.666666667 0.333333333 0.333333083
Te 0.333333333 0.666666667 0.666666917
Te 0.000000000 0.000000000 0.214520104
Te 0.666666667 0.333333333 0.547854356
Te 0.333333333 0.666666667 0.881187085
Te 0.666666667 0.333333333 0.118812915
Te 0.333333333 0.666666667 0.452145644
Te 0.000000000 0.000000000 0.785479896
K_POINTS {automatic}
8 8 2 1 1 1
calculation of head
&inputph
trans=.false.
l_head=.true.
tr2_ph=1.d-4,
prefix='Bi2Te3',
omega_gauss=20.0
n_gauss=97
grid_type=5
second_grid_i=1
second_grid_n=20
niter_ph=1
nsteps_lanczos=30
outdir='./tmp'
/
0.0 0.0 0.0
&control
title=' cell '
calculation='nscf'
restart_mode='from_scratch'
prefix = 'Bi2Te3' ,
pseudo_dir = '/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,
outdir='./tmp'
/
&system
ibrav=14,
celldm(1)=8.399909958, celldm(2)=1.0, celldm(3)=6.98136981
celldm(4)=0.0, celldm(5)=0.0, celldm(6)=-0.5,
nat=15,
ntyp=2,
ecutwfc=80.0,
nbnd=84
/
&electrons
diagonalization='david'
conv_thr = 1.0d-8
mixing_beta = 0.3
startingwfc='random'
/
ATOMIC_SPECIES
Bi 208.98 Bi.pz-hgh.UPF
Te 127.60 Te.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.333333333 0.666666667 0.064590769
Bi 0.000000000 0.000000000 0.397923586
Bi 0.666666667 0.333333333 0.731257731
Bi 0.333333333 0.666666667 0.268742269
Bi 0.000000000 0.000000000 0.602076414
Bi 0.666666667 0.333333333 0.935409230
Te 0.000000000 0.000000000 0.000000000
Te 0.666666667 0.333333333 0.333333083
Te 0.333333333 0.666666667 0.666666917
Te 0.000000000 0.000000000 0.214520104
Te 0.666666667 0.333333333 0.547854356
Te 0.333333333 0.666666667 0.881187085
Te 0.666666667 0.333333333 0.118812915
Te 0.333333333 0.666666667 0.452145644
Te 0.000000000 0.000000000 0.785479896
&inputpw4gww
prefix='Bi2Te3'
num_nbndv(1)=42
num_nbnds=84
l_truncated_coulomb=.false.
numw_prod=100
pmat_cutoff=4d0
s_self_lanczos=1d-13
nsteps_lanczos_self=200
outdir='./tmp'&inputgww
ggwin%prefix='Bi2Te3'
ggwin%n=97,
ggwin%n_fit=120,
ggwin%max_i=84,
ggwin%i_min=1
ggwin%i_max=84
ggwin%l_truncated_coulomb=.false.
ggwin%grid_time=3
ggwin%grid_freq=5
ggwin%second_grid_i=1
ggwin%second_grid_n=20
ggwin%omega=20
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%tau=9.8
ggwin%n_set_pola=16
/
Best wishes and thanks again.
Jiayu
--
----------------------------------------------------------
Jiayu Dai
Department of Physics,
National University of Defense Technology
Changsha, 410073, P. R. China
-----------------------------------------------------------
ampg.nudt.edu.cn
https://www.researchgate.net/profile/Jiayu_Dai
http://scholar.google.com.au/citations?user=aO8hwlgAAAAJ&hl=en_______________________________________________
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