[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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