Hi All, For the system I explained above, for the ESM=bc1 and pbc the system converges except when I use bc2 and bc3 with ESM_w=0.25 the system does not converge even when there is no ESM_w the system for bc2 and bc3 does not converge. PLease assist.
Best Nkosinathi On Thu, Jul 30, 2015 at 3:40 PM, Minoru Otani <[email protected]> wrote: > Dear Nkosinathi, > > Please make sure the following points. > 1. Do you have sufficient vacuum thickness on both side? > Typically we need 5-8 angstrom thickness on each (thus, 10-16 A in > total) > 2. The centre of the slab (Al/H2O) is located around z=0? > 3. Can you get a converged result with periodic boundary condition? > > Best regards, > Minoru > > ------------------------------------------------------------- > Minoru Otani > Nanomaterials Research Institute (NRI), > National Institute of Advanced Industrial > Science and Technology (AIST) > e-mail：[email protected] > Phone : +81-29-861-5202 > ------------------------------------------------------------- > > On Jul 30, 2015, at 10:06 PM, Nkosinathi Malaza <[email protected]> > wrote: > > > 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 > > > > > > _______________________________________________ > > 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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