[Pw_forum] problems in gww calculation

[Willy Kohn]

JiaYu: As far as I know, yes. If you would like to do GW for metalic 
materials, you can try the YAMBO package. All best, Wei

在 3/27/2016 5:18 PM, jiayu dai 写道:
> 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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