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, [email protected] wrote: >Send Pw_forum mailing list submissions to > [email protected] > >To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum >or, via email, send a message with subject or body 'help' to > [email protected] > >You can reach the person managing the list at > [email protected] > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of Pw_forum digest..." > > >Today's Topics: > > 1. Re: problems in gww calculation (Willy Kohn) > > >---------------------------------------------------------------------- > >Message: 1 >Date: Mon, 28 Mar 2016 15:43:28 +0800 >From: Willy Kohn <[email protected]> >Subject: Re: [Pw_forum] problems in gww calculation >To: [email protected] >Message-ID: <[email protected]> >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 >> >> >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: >http://pwscf.org/pipermail/pw_forum/attachments/20160328/80f0cf74/attachment-0001.html > > >------------------------------ > >_______________________________________________ >Pw_forum mailing list >[email protected] >http://pwscf.org/mailman/listinfo/pw_forum > >End of Pw_forum Digest, Vol 104, Issue 26 >*****************************************
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
