[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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