This is my input file and I use thermo_pw.x &control calculation = 'scf' prefix='sc-0', tstress = .true., tprnfor = .true., pseudo_dir = '/home/ashkan/apps/5.3/espresso-5.3.0/pseudo', outdir='./' wf_collect= .true., verbosity= 'high', / &system ibrav = 4, a = 6.3220, b = 6.3220, c = 15.70, cosAB=-0.5, cosAC=0.0, cosBC=0.0, nat = 12, ntyp = 2, ecutwfc = 60.0, ecutrho = 200.0, occupations = 'smearing' smearing = 'm-p' degauss = 0.01 / &electrons mixing_beta = 0.7, conv_thr = 1.0d-10, mixing_mode = 'local-TF', /
ATOMIC_SPECIES Mo 95.960 Mo.pbe-spn-rrkjus_psl.0.2.UPF S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (crystal) Mo 0.0000000 0.0000000 0.0000000 Mo 0.5000000 0.0000000 0.0000000 Mo 0.5000001 0.5000002 0.0000000 Mo 0.0000001 0.5000002 0.0000000 S 0.1666667 0.3333335 0.1003800 S 0.1666667 0.3333335 -0.1003800 S 0.6666667 0.3333335 0.1003800 S 0.6666667 0.3333335 -0.1003800 S 0.1666669 0.8333337 -0.1003800 S 0.1666669 0.8333337 0.1003800 S 0.6666669 0.8333337 -0.1003800 S 0.6666669 0.8333337 0.1003800 K_POINTS {automatic} 22 22 1 0 0 0 *--* *All the best,* *Ashkan Shekaari* *Plasma Physics Research Center, Science and Research Branch, * *I A U, 14778-93855 Tehran, Iran.* On Wed, May 25, 2016 at 8:44 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Hard to say, since you do not provide your input file but just a few lines > (which run without any error when inserted in another job) > > Paolo > > On Wed, May 25, 2016 at 5:51 PM, ashkan shekaari <sheka...@gmail.com> > wrote: > >> Dear Paolo, >> >> I got the right input for super cell: >> >> &system >> ibrav = 4, >> a = 6.3220, >> b = 6.3220, >> c = 15.70, >> cosAB=-0.5, >> cosAC=0.0, >> cosBC=0.0, >> >> but I have an error as below: >> >> task # 1 >> from input : error # 1 >> do not specify both celldm and a,b,c! >> >> This is while I have not used celldm. Is anything wrong with the input >> file? >> >> >> >> >> *--* >> *All the best,* >> *Ashkan Shekaari* >> *Plasma Physics Research Center, Science and Research Branch, * >> *I A U, 14778-93855 Tehran, Iran.* >> >> On Wed, May 25, 2016 at 3:38 PM, ashkan shekaari <sheka...@gmail.com> >> wrote: >> >>> Or, what other quantities or namelists should be used? >>> >>> *--* >>> *All the best,* >>> *Ashkan Shekaari* >>> *Plasma Physics Research Center, Science and Research Branch, * >>> *I A U, 14778-93855 Tehran, Iran.* >>> >>> On Wed, May 25, 2016 at 3:32 PM, ashkan shekaari <sheka...@gmail.com> >>> wrote: >>> >>>> Could you please tell me how? >>>> >>>> For example for a 2*2 super cell of 2D-mos2 I have: >>>> >>>> ibrav = 0, >>>> celldm(1) = 5.9735, >>>> >>>> CELL_PARAMETERS (alat= 5.97350000) >>>> 2.00 0.00 0.00 >>>> -1.00 1.73 0.00 >>>> 0.00 0.00 5.00 >>>> >>>> ,but I wanna use ibrav=4. >>>> >>>> How these parameters should be changed? >>>> >>>> *--* >>>> *All the best,* >>>> *Ashkan Shekaari* >>>> *Plasma Physics Research Center, Science and Research Branch, * >>>> *I A U, 14778-93855 Tehran, Iran.* >>>> >>>> On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <p.gianno...@gmail.com >>>> > wrote: >>>> >>>>> it is >>>>> >>>>> On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <sheka...@gmail.com> >>>>> wrote: >>>>> >>>>>> Dear experts, >>>>>> >>>>>> Is it possible to make a super cell without setting ibrav=0 ? >>>>>> *--* >>>>>> *All the best,* >>>>>> *Ashkan Shekaari* >>>>>> *Plasma Physics Research Center, Science and Research Branch, * >>>>>> *I A U, 14778-93855 Tehran, Iran.* >>>>>> >>>>>> _______________________________________________ >>>>>> Pw_forum mailing list >>>>>> Pw_forum@pwscf.org >>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>> >>>>> >>>>> >>>>> >>>>> -- >>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>>>> Phone +39-0432-558216, fax +39-0432-558222 >>>>> >>>>> >>>>> _______________________________________________ >>>>> 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 >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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