Dear Ali, did you compile with the flag -DEXX? (you have to add it to make.sys at the DFLAGS level).
bests Layla Quoting kazempoor at ph.iut.ac.ir: > > Dear all > I used HSE functional for a single charged supercell and at the > begining I got this error, but the calculation for doubly charged > suercell is safe. Why does this happen? > -------------------------------------------- > > from read_namelists : error # 88 > reading namelist system > --------------------------------------------- > > my input is in following: > > > &control > calculation = 'relax' > restart_mode='from_scratch' > prefix='hseo+' > verbosity='high' > pseudo_dir = './' > outdir='/ptmp/kazempou/scratch/' > / > &system > ibrav= 6 , celldm(1) =17.34,celldm(3)=0.965, nat= 71, ntyp= > 2,tot_charge=1,nelec=569, > ecutwfc =45.0,ecutrho=180,occupations='fixed', > degauss=0.0,nspin=2,nelup=285,neldw=284,input_dft='hse', nqx1 =1, > nqx2 =1 , nqx3 = 1,nbnd=320, > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-3 > / > &ions > / > ATOMIC_SPECIES > Ti 43.0 ti.optgga2.fhi.UPF > O 16.0 o.optgga1.fhi.UPF > ATOMIC_POSITIONS crystal > Ti -0.023349669 -0.023349669 0.000000000 > Ti 0.499349747 0.001769391 0.000000000 > Ti 0.001769391 0.499349747 0.000000000 > Ti 0.498876973 0.498876973 0.000000000 > Ti 0.002405588 0.002405588 0.329360580 > Ti 0.499568846 -0.000974012 0.333568764 > Ti -0.000974012 0.499568846 0.333568764 > Ti 0.507399533 0.507399533 0.336748419 > Ti 0.002405588 0.002405588 0.670639450 > Ti 0.499568846 -0.000974012 0.666431266 > Ti -0.000974012 0.499568846 0.666431266 > Ti 0.507399533 0.507399533 0.663251611 > Ti 0.269267824 0.269267824 0.186220951 > Ti 0.749311691 0.251786232 0.166341491 > Ti 0.251786232 0.749311691 0.166341491 > Ti 0.741569474 0.741569474 0.170772085 > Ti 0.237657593 0.237657593 0.500000000 > Ti 0.751221208 0.246208753 0.500000000 > Ti 0.246208753 0.751221208 0.500000000 > Ti 0.763075374 0.763075374 0.500000000 > Ti 0.269267824 0.269267824 0.813779029 > Ti 0.749311691 0.251786232 0.833658489 > Ti 0.251786232 0.749311691 0.833658489 > Ti 0.741569474 0.741569474 0.829227895 > O 0.652332320 0.149871487 0.000000000 > O 0.149871487 0.652332320 0.000000000 > O 0.648713680 0.648713680 0.000000000 > O 0.155238060 0.155238060 0.326384494 > O 0.652290092 0.150787458 0.333038822 > O 0.150787458 0.652290092 0.333038822 > O 0.653798667 0.653798667 0.336935635 > O 0.155238060 0.155238060 0.673615536 > O 0.652290092 0.150787458 0.666961208 > O 0.150787458 0.652290092 0.666961208 > O 0.653798667 0.653798667 0.663064395 > O 0.340201024 0.340201024 0.000000000 > O 0.844284770 0.348460645 0.000000000 > O 0.348460645 0.844284770 0.000000000 > O 0.841167231 0.841167231 0.000000000 > O 0.350847343 0.350847343 0.343732671 > O 0.846562364 0.346794842 0.332680914 > O 0.346794842 0.846562364 0.332680914 > O 0.849375587 0.849375587 0.329278748 > O 0.350847343 0.350847343 0.656267359 > O 0.846562364 0.346794842 0.667319116 > O 0.346794842 0.846562364 0.667319116 > O 0.849375587 0.849375587 0.670721282 > O 0.396954319 0.099266404 0.164239842 > O 0.908323382 0.100237125 0.161621944 > O 0.400136271 0.594239940 0.166856966 > O 0.900420254 0.595644595 0.167042102 > O 0.398819672 0.095650761 0.500000000 > O 0.905834151 0.099259720 0.500000000 > O 0.404318666 0.599248899 0.500000000 > O 0.903265490 0.598692666 0.500000000 > O 0.396954319 0.099266404 0.835760138 > O 0.908323382 0.100237125 0.838378036 > O 0.400136271 0.594239940 0.833143014 > O 0.900420254 0.595644595 0.832957878 > O 0.099266404 0.396954319 0.164239842 > O 0.594239940 0.400136271 0.166856966 > O 0.100237125 0.908323382 0.161621944 > O 0.595644595 0.900420254 0.167042102 > O 0.095650761 0.398819672 0.500000000 > O 0.599248899 0.404318666 0.500000000 > O 0.099259720 0.905834151 0.500000000 > O 0.598692666 0.903265490 0.500000000 > O 0.099266404 0.396954319 0.835760138 > O 0.594239940 0.400136271 0.833143014 > O 0.100237125 0.908323382 0.838378036 > O 0.595644595 0.900420254 0.832957878 > K_POINTS automatic > 2 2 2 1 1 1 > > Thanks a lot > Ali Kazempour > Physics Department, Isfahn University of Technology > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International School for Advanced Studies (ISAS-SISSA) via Beirut 2-4 34151 Trieste Italy ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
