Dear Prof. Stefano, I was calculated the 'U' value for 'Ga' in 'GaAs' ZB structure which comes to ZERO. I am wondered that i am making some mistake so here i am giving my script.
#!/bin/sh #################################################################### # # output in results_NO_U/ # temp=/home/bramha/temp temp1=/home/bramha/temp1 pseudo=/home/bramha/espresso-5.0.1/pseudo if [ ! -d results_gaas_sc1_ucalc_pbe ]; then mkdir results_gaas_sc1_ucalc_pbe fi if [ ! -d $temp ]; then mkdir $temp fi if [ ! -d $temp1 ]; then mkdir $temp1 fi rm -rf $temp/* $temp1/* # unperturbed self-consistent calculation rm -f gaas.scf.in cat > gaas.scf.in << EOF &control pseudo_dir = '$pseudo', outdir='$temp' restart_mode='from_scratch' verbosity = 'high', prefix='gaas', / &system ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2, ecutwfc = 55.0, ecutrho = 440.0, nbnd = 14, lda_plus_u = .true. Hubbard_U(1)= 1.d-20 Hubbard_U(2)= 1.d-20 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-7, / ATOMIC_SPECIES Ga 1. Ga.pbe-dn-rrkjus.UPF As 1. As.pbe-n-rrkjus.UPF ATOMIC_POSITIONS crystal Ga 0.0 0.0 0.0 As 0.5 0.5 0.5 K_POINTS automatic 8 8 8 0 0 0 EOF /home/bramha/espresso-5.0.1/bin/pw.x < gaas.scf.in > results_gaas_sc1_ucalc_pbe/gaas.scf.out ethr=`grep ethr results_gaas_sc1_ucalc_pbe/gaas.scf.out |tail -1 |awk '{print $3}'` rm -rf $temp1/* mv $temp/* $temp1/ for a in 0.0 -0.05 0.05 -0.1 0.1 do rm -rf $temp/* cp -r $temp1/* $temp/ # perturbed calculations (finite alpha) rm -f gaas.scf.in cat > gaas.scf.in << EOF &control pseudo_dir = '$pseudo', outdir='$temp' restart_mode='from_scratch' verbosity = 'high', prefix='gaas', / &system ibrav= 1, celldm(1)=10.87, nat= 2, ntyp= 2, ecutwfc = 55.0, ecutrho = 440.0, nbnd = 14, lda_plus_u = .true. Hubbard_U(1)= 1.d-20 Hubbard_U(2)= 1.d-20 Hubbard_alpha(1)= $a / &electrons startingpot = 'file' startingwfc = 'file' diago_thr_init = $ethr mixing_beta = 0.7 conv_thr = 1.0d-7, / ATOMIC_SPECIES Ga 1. Ga.pbe-dn-rrkjus.UPF As 1. As.pbe-n-rrkjus.UPF ATOMIC_POSITIONS crystal Ga 0.0 0.0 0.0 As 0.5 0.5 0.5 K_POINTS automatic 8 8 8 0 0 0 EOF /home/bramha/espresso-5.0.1/bin/pw.x < gaas.scf.in > results_gaas_sc1_ucalc_pbe/gaas.pert_$a.out done results are given as: 2 0.000000000000000E+000 16 0.000000000000000E+000 54 0.000000000000000E+000 128 0.000000000000000E+000 250 0.000000000000000E+000 432 0.000000000000000E+000 In CHI_0 and CHI matrix all the elements are zero . So any suggestion is welcome. On Sat, Oct 6, 2012 at 12:06 AM, Stefano de Gironcoli <degironc at sissa.it>wrote: > Dear Brahma, > this is good.. but please take in consideration that this probably > means that you are applying some Hubbard_U of Hubbard_alpha to As in spite > of the fact you think you are not doing that. > keep in mind that the index of Hubbard_U is the atomic type not the > atom number... so if As it the first species in the pseudopotential list > but the second atom in the atom list, Hubbard_U(1) will operate on all As > atoms in the system > Hope this helps > > stefano > > > > On 10/05/2012 06:33 PM, Bramha Pandey wrote: > > Dear Burak, Thank you very much. After setting the hubbard_l for 'As' it is > not complaining. > > > > On Fri, Oct 5, 2012 at 9:13 AM, Burak Himmetoglu <himm0013 at umn.edu> > <himm0013 at umn.edu> wrote: > > > Dear Brahma, > > set_hubbard_l.f90 is in espresso-5.0.1/flib/ directory. If you look into > it, you can see that Ga is specified. However, As is not. If you defined > some Hubbard_U on As (which might be an infinitesimal value), the code will > complain. > > If you want to specify some U (finite or infinitesimal) on As, you can do > it by inserting a line for As in set_hubbard_l.f90 > in espresso-5.0.1/flib/ and modifying tabd.f90 in PW/src/. > > Best regards, > > Burak > > > On Thu, Oct 4, 2012 at 10:30 PM, Bramha Pandey <pandey.bramha at gmail.com> > <pandey.bramha at gmail.com>wrote: > > > Dear Burak > i was using GaAs in ZB structure and want to calculate the U value only > for Ga so i only put the magnitization and hubbard_(U) only for 'Ga' > and not for 'As'. > > On Fri, Oct 5, 2012 at 7:38 AM, Burak Himmetoglu <himm0013 at umn.edu> > <himm0013 at umn.edu>wrote: > > > Dear Brahma, > > What material are you working on? Maybe you have other atoms in the unit > cell whose hubbard_l values are not set yet. > > Best regards, > > Burak Himmetoglu > Post-doctoral associate > University of Minnesota > > On Thu, Oct 4, 2012 at 8:35 PM, Bramha Pandey <pandey.bramha at gmail.com> > <pandey.bramha at gmail.com>wrote: > > > Dear Developers and Users' > I am trying to calculate the hubbard 'U' value of 'Ga' but following > error was coming. I was searched tabd.f90 in which 'Ga' is included but > i have not found where is the Hubbard_l is to be set in espresso-5.0.1 > version? As if i recalled correctly in privious version there is a > provision for the setting of Hubbard_l parameter for the element but i am > so blind that cannot able to see that file in qe-5.0.1. > > Serial version > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > Reading input from standard input > file Ga.pbe-dn-rrkjus.UPF: wavefunction(s) 4S 3D > renormalized > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine setup (1): > lda_plus_u calculation but Hubbard_l not set > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Please help me in this regard. Any comment is appreciable. > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... 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