[Pw_forum] Error in routine

Ubaid Mohd onlymubaid at gmail.com
Fri Jul 28 12:29:13 CEST 2017


&CONTROL
  calculation='relax',
  outdir='ph2w8',
  prefix='bi22',
  pseudo_dir='./',
  verbosity='high',
  nstep= 200,
/

&SYSTEM
  ibrav=0,
  celldm(1)=12.5236000000d0,
  nat=56,
  ntyp=3,
  ecutwfc=30,
  ecutrho=120,
  input_dft='PBE',
  occupations='smearing',
  smearing='gaussian',
  degauss=0.005d0,
  vdw_corr='Grimme-D2',
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,

/

&ions
  ion_dynamics = 'bfgs'
/

ATOMIC_SPECIES
  H 1.007940d0  H.pbe-hgh.UPF
  O 15.999400d0 O.pbe-hgh.UPF
  P 30.973800d0 P.pbe-hgh.UPF


ATOMIC_POSITIONS {crystal}
   P   0.0956731630d0   0.2535982630d0   0.3372878470d0
   P   0.0957781400d0   0.7618832660d0   0.3330272110d0
   P   0.5952826940d0   0.2517642700d0   0.3348294920d0
   P   0.5949949830d0   0.7623578700d0   0.3355650080d0
   P   0.3461946900d0   0.4200361600d0   0.3364880570d0
   P   0.3449474960d0   0.9290705190d0   0.3379535160d0
   P   0.8448411180d0   0.4196289030d0   0.3359370310d0
   P   0.8458340800d0   0.9283243370d0   0.3382371560d0
   P   0.3446715170d0   0.0101782860d0   0.4108670440d0
   P   0.3452567300d0   0.5088400380d0   0.4083139240d0
   P   0.8458321390d0   0.0107651310d0   0.4111254760d0
   P   0.8464903190d0   0.5079193110d0   0.4078132780d0
   P   0.0954148860d0   0.1786136430d0   0.4109142920d0
   P   0.0952101760d0   0.6744372460d0   0.4044524220d0
   P   0.5947235790d0   0.1771966300d0   0.4081984550d0
   P   0.5966074830d0   0.6750321170d0   0.4071641890d0
   P   0.1033678790d0   0.2841603950d0   0.5932255120d0
   P   0.1056885200d0   0.7820841570d0   0.5951440380d0
   P   0.6079894860d0   0.2826331710d0   0.5970704250d0
   P   0.6051262800d0   0.7830872260d0   0.5931701620d0
   P   0.3568596010d0   0.4481779090d0   0.5934327300d0
   P   0.3550836440d0   0.9501004110d0   0.5918093990d0
   P   0.8556384980d0   0.4523010360d0   0.5958519820d0
   P   0.8556328460d0   0.9494065910d0   0.5915483540d0
   P   0.3554108270d0   0.0307890500d0   0.6646216050d0
   P   0.3548002910d0   0.5364461670d0   0.6655720130d0
   P   0.8560886660d0   0.0312907250d0   0.6642767090d0
   P   0.8561603620d0   0.5388815090d0   0.6676670440d0
   P   0.1062196140d0   0.1974705970d0   0.6653280570d0
   P   0.1070958140d0   0.7057407380d0   0.6680883740d0
   P   0.6053956500d0   0.1974936190d0   0.6687972220d0
   P   0.6039526360d0   0.7037736600d0   0.6660683450d0
   H   0.5249140290d0   0.2310957040d0   0.5038030690d0
   H   0.4122500650d0   0.6725996980d0   0.4966575130d0
   H   0.8878842430d0   0.2440883930d0   0.5195336420d0
   H   0.9443951696d0   0.7330367191d0   0.4898760271d0
   O   0.3756703430d0   0.2427425400d0   0.5017152230d0
   O   0.2999482060d0   0.7489325640d0   0.4986038290d0
   O   0.7821085170d0   0.2640273490d0   0.4967222020d0
   O   0.7933840876d0   0.7481391061d0   0.4899765531d0
   H   0.3599417720d0   0.3319098570d0   0.4816143750d0
   H   0.3332713190d0   0.8298354840d0   0.4762951700d0
   H   0.7539352130d0   0.3760635360d0   0.4971691200d0
   H   0.7663550536d0   0.8238212461d0   0.4656545211d0
   H   0.7317103920d0   0.6267443590d0   0.5033660850d0
   O   0.6151714500d0   0.5494352120d0   0.5018938990d0
   H   0.5703231500d0   0.5344857090d0   0.5340747330d0
   H   0.2935364681d0   0.5421527717d0   0.4901229078d0
   O   0.2206306060d0   0.4488042477d0   0.4881751159d0
   H   0.0807621126d0   0.4727430565d0   0.4893288048d0
   H   0.1000217002d0   0.8370544930d0   0.5118269445d0
   O   0.1705253465d0   0.9134273843d0   0.4949677784d0
   H   0.3050215246d0   0.9167854744d0   0.5063467532d0
   H   0.6629159138d0   0.9435470779d0   0.4749635227d0
   O   0.5745241277d0   0.8774846481d0   0.4913821020d0
   H   0.4402293915d0   0.9109769131d0   0.4858003825d0

K_POINTS {automatic}
  12 12 1 0 0 0

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  1.320708999999d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  4.375905500001d0


*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*

On Fri, Jul 28, 2017 at 3:57 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> copy and paste it into the e-mail
> giovanni
>
> On 28 Jul 2017, at 12:26, Ubaid Mohd <onlymubaid at gmail.com> wrote:
>
> how can attach the input?
>
> *Mohammad Ubaid*
> *PhD Research Scholar*
> *Department of Physics*
> *Jamia Millia Islamia University*
> *New Delhi - 110025*
>
> On Fri, Jul 28, 2017 at 3:54 PM, Giovanni Cantele <
> giovanni.cantele at spin.cnr.it> wrote:
>
>> maybe the editor you used on your PC inserted hidden characters that the
>> cluster operating system
>> does not like. Maybe you could attach the input to see what is going on
>> Giovanni
>>
>> On 28 Jul 2017, at 12:01, Ubaid Mohd <onlymubaid at gmail.com> wrote:
>>
>> but same file is running succesfully on my pc
>>
>> *Mohammad Ubaid*
>> *PhD Research Scholar*
>> *Department of Physics*
>> *Jamia Millia Islamia University*
>> *New Delhi - 110025*
>>
>> On Fri, Jul 28, 2017 at 3:08 PM, Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> The error means that either there is a misspelled variable or that there
>>> is an hidden character that you should remove
>>>
>>> Giovanni
>>>
>>> On 28 Jul 2017, at 06:20, Ubaid Mohd <onlymubaid at gmail.com> wrote:
>>>
>>> Dear Users,
>>>
>>> I am running a job on a cluster, every time an error "Error in routine
>>>  read_namelists (19): reading namelist system" occurs. I have checked my
>>> inputs, running well on PC.What should I do?
>>> Thanks and regards
>>>
>>> *Mohammad Ubaid*
>>> *PhD Research Scholar*
>>> *Department of Physics*
>>> *Jamia Millia Islamia University*
>>> *New Delhi - 110025*
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it
>>> Phone: +39 081 676910
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.fisica.unina.it/~cantele
>>>
>>>
>>> _______________________________________________
>>> 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
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cantele at spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.fisica.unina.it/~cantele
>>
>>
>> _______________________________________________
>> 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
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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