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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