[Pw_forum] ib

ashkan shekaari shekaari at gmail.com
Wed May 25 19:19:38 CEST 2016


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 <shekaari at 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 <shekaari at 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.giannozzi at 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 <shekaari at 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 <shekaari at 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 <shekaari at 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.giannozzi at gmail.com> wrote:
>>>>>>
>>>>>>> it is
>>>>>>>
>>>>>>> On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <
>>>>>>> shekaari at 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 at 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 at pwscf.org
>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>>>
>>>>>>
>>>>>>
>>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at 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 at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>
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