[Pw_forum] ib
ashkan shekaari
shekaari at gmail.com
Wed May 25 19:16:50 CEST 2016
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
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160525/44da2b59/attachment.html>
More information about the users
mailing list