Thank you, that solved my problem. I had tried the ABC alpha,beta, gama deffinition of the unit cell before and I misread the help text and input them in bohr. oops.
Dan R On Thu, Jan 15, 2015 at 2:03 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Dan, > > Bulk? If I see correctly, the axis between the supposed-layers is 5.972 > Bohr * 24.472 = HUGE. I would recommend you to check the value of > 'celldm(3)' for the beginning. > > I also suggest to use 'a' and 'c' instead of celldm({1,3}) if you want > to work in Ångströms. > > Greetings from Montrouge, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Thu, 15 Jan 2015, Dan Rubin wrote: > > I am just starting to use this software so i have undoubtedly made a >> simple >> mistake, however I cannot seem to get SCF convergence after 100 >> itterations. >> Here is the input file I am using: >> >> &CONTROL >> title = MoS2_relax , >> calculation = 'relax' , >> wf_collect = .true. , >> outdir = '/home/users/drubin/MoS2/temp/' , >> wfcdir = '/home/users/drubin/MoS2/cpu_temp/' , >> pseudo_dir = '/home/users/drubin/MoS2/pseudo/' , >> prefix = 'MoS2_relax' , >> verbosity = 'high' , >> tprnfor = .true. , >> / >> &SYSTEM >> ibrav = 4, >> celldm(1) = 5.972, >> celldm(3) = 24.472, >> nat = 6, >> ntyp = 2, >> ecutwfc = 48 , >> ecutrho = 407 , >> exxdiv_treatment = 'gygi-baldereschi' , >> / >> &ELECTRONS >> diagonalization = 'david' , >> diago_david_ndim = 8, >> / >> &IONS >> / >> ATOMIC_SPECIES >> Mo 95.96000 Mo.pbe-spn-kjpaw_psl.0.2.UPF >> S 32.06600 S.pbe-n-kjpaw_psl.0.1.UPF >> ATOMIC_POSITIONS crystal >> Mo 0.333333300 0.666666700 0.250000000 >> Mo 0.666666700 0.333333333 0.750000000 >> S 0.666666700 0.333333333 0.121000000 >> S 0.333333333 0.666666700 0.878999999 >> S 0.333333333 0.666666700 0.620999990 >> S 0.666666700 0.333333333 0.379000000 >> K_POINTS automatic >> 3 3 3 1 1 1 >> >> >> Any help is greatly appreciated. >> >> Dan R. >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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