[Pw_forum] problems in gww calculation
jiayu dai
jydai203 at 163.com
Wed Mar 30 05:20:37 CEST 2016
Thanks Willy, i will try. Btw, there are a lot of "tricks" in GW calculations here :)
--
----------------------------------------------------------
Jiayu Dai (戴佳钰)
Associate Professor,
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
At 2016-03-28 18:00:02, pw_forum-request at pwscf.org wrote:
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> 1. Re: problems in gww calculation (Willy Kohn)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Mon, 28 Mar 2016 15:43:28 +0800
>From: Willy Kohn <willykohn at gmail.com>
>Subject: Re: [Pw_forum] problems in gww calculation
>To: pw_forum at pwscf.org
>Message-ID: <56F8E0A0.5000905 at gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>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
>
>? 3/27/2016 5:18 PM, jiayu dai ??:
>> 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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