[Pw_forum] ib
ashkan shekaari
shekaari at gmail.com
Wed May 25 20:20:10 CEST 2016
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 <shekaari at 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 <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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