Dear Paolo, It seems that the THERMO_PW package does not work properly and has a problem.
*--* *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 9:49 PM, ashkan shekaari <sheka...@gmail.com> wrote: > 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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