[Pw_forum] ib

[ashkan shekaari]

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
>>>>>
>>>>
>>>>
>>>
>>
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>
>
>
> --
> 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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