Dear Paolo, 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 9:45 PM, ashkan shekaari <sheka...@gmail.com> wrote: > 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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