&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.cant...@spin.cnr.it> wrote: > copy and paste it into the e-mail > giovanni > > On 28 Jul 2017, at 12:26, Ubaid Mohd <onlymub...@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.cant...@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 <onlymub...@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.cant...@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 <onlymub...@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@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.cant...@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@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@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.cant...@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@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@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.cant...@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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