Hi Bahadir, It does the same, the changes did not work as I have the same output file.
Best On Thu, Jul 30, 2015 at 11:40 AM, Nkosinathi Malaza <[email protected]> wrote: > Thank you so much, I will implement the changes and get back to you. Thank > you again for the assistance. > > > Best > Nkosinathi > > On Thu, Jul 30, 2015 at 11:36 AM, Bahadır salmankurt < > [email protected]> wrote: > >> ******************************* >> >> &control >> calculation = 'scf', >> restart_mode ='from_scratch', >> prefix = 'Al111', >> pseudo_dir = '.', >> outdir = './work/', >> tprnfor = .true., >> >> / >> &system >> ibrav= 0, >> nat = 123, >> ntyp = 3, >> ecutwfc = 60.0, >> ecutrho = 600, >> occupations = 'smearing', >> smearing = 'mp', >> degauss = 0.02, >> >> * nbnd=210 *!! you may use this. >> >> assume_isolated='esm', >> esm_bc='bc3' >> esm_w = 0.0, >> nosym = .TRUE. >> / >> &electrons >> >> * mixing_beta = 0.1,* >> >> * mixing_mode='local-TF'* >> >> * conv_thr=1.d-8* >> >> * electron_maxstep=100 ! default is a=100. your calculation stoped after >> 100 iter. also u can change if u want* >> >> / >> >> ATOMIC_SPECIES >> Al 26.9815 Al.pbe-rrkj.UPF >> O 15.9994 O.pbe-rrkjus.UPF >> H 1.00794 H.pbe-rrkjus.UPF >> >> CELL_PARAMETERS angstrom >> 8.589862 0.000000 0.000000 >> 4.294931 7.439039 0.000000 >> 0.000000 0.000000 23.675729 >> >> *********************** >> Dear Nkosinathi, >> >> I pointed out the thinks that you can change. >> >> hope this works >> >> bests >> bahadir >> >> >> >> >> >> >> >> >> 2015-07-30 11:51 GMT+03:00 Nkosinathi Malaza <[email protected]>: >> >>> Hi Bahadir, >>> >>> Thank you for assistance, I have attached the input file. >>> >>> Kind regards >>> N. Malaza >>> >>> On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt < >>> [email protected]> wrote: >>> >>>> Dear Nkosinathi, >>>> >>>> It seems the problem occured in iterations. Can you give us input file? >>>> >>>> pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to >>>> local_TF and add a few extra bands. >>>> >>>> *bests* >>>> Bahadir >>>> >>>> 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <[email protected]>: >>>> >>>>> Dear family, >>>>> >>>>> I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O >>>>> atoms. When I do introduce the ESM on the system it does not finish >>>>> running. >>>>> >>>>> I have attached the output file. >>>>> >>>>> Kind regards >>>>> N. Malaza >>>>> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> [email protected] >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
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