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:minoru.ot...@aist.go.jp Phone : +81-29-861-5202 ------------------------------------------------------------- On Jul 30, 2015, at 10:06 PM, Nkosinathi Malaza <nuttymal...@gmail.com> 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 <nuttymal...@gmail.com> > 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 <bsalmank...@gmail.com> > 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 <nuttymal...@gmail.com>: > 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 <bsalmank...@gmail.com> > 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 <nuttymal...@gmail.com>: > 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum