Dear Paolo, pw.x is OK. But thermo_pw.x results in the error. Is anything wrong with thermo_pw package?
*--* *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 9:46 PM, ashkan shekaari <sheka...@gmail.com> wrote: > 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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