Dear PW_Forum Thanks to Stefano
it is good for me. I try your suggestion to build my input Thanks again Sincerely Yours Rahmat Gunawan > A system with an even number of electron per unit cell is an isulator or > a metal > according to whether or not these electrons (doubly) occupy completely a > set of bands > separated from the subsequent ones by an energy gap. > A system with an odd number of particles can't possibly do that (if it > is not magnetic). > In PWscf when dealing with a metal or a magnetic system you need to > specify how > to describe partial occupation of energy bands. > Relevant input variables are: occupation, smearing, degauss in the > system namelist > best, > stefano > > PS: please note that in crystal coordinates > > H 0.000000000 0.000000000 3.250000000 > > is equivalent to > > H 0.000000000 0.000000000 0.250000000 > > is this what you want ??? > > > > Rahmat Gunawan wrote: > >>Dear PW_Forum... >> >>I have tried some examples to know how graphite system can learned in >>PWscf. I read some article in journals: J.Phys.Chem. B., 2006, 110, 14832 >>and J.Chem.Phys., 118(3), 1003. I have problem about input, now I consult >>to PW_Forum my interaction bond input of "graphite---H" >> >>&CONTROL >> calculation = 'scf' , >> restart_mode = 'from_scratch' , >> outdir = '/home/s3/s305igun/tmp/' , >> pseudo_dir = '/home/s3/s305igun/pseudo/' , >> prefix = 'C' , >> tstress = .true. , >> tprnfor = .true. , >> / >> &SYSTEM >> ibrav = 4, >> celldm(1) = 4.64117, >> celldm(3) = 2.7264, >> nat = 5, >> ntyp = 2, >> ecutwfc = 25.0 , >> ecutrho = 100.0 , >> / >> &ELECTRONS >> / >>ATOMIC_SPECIES >> H 1.00794 H.vbc.UPF >> C 12.01100 C.pz-vbc.UPF >>ATOMIC_POSITIONS crystal >> H 0.000000000 0.000000000 3.250000000 >> C 0.000000000 0.000000000 0.000000000 >> C 0.333333333 0.666666666 0.000000000 >> C 0.000000000 0.000000000 0.500000000 >>K_POINTS >> 10 >> 0.1250000 0.1250000 0.1250000 1.00 >> 0.1250000 0.1250000 0.3750000 3.00 >> 0.1250000 0.1250000 0.6250000 3.00 >> 0.1250000 0.1250000 0.8750000 3.00 >> 0.1250000 0.3750000 0.3750000 3.00 >> 0.1250000 0.3750000 0.6250000 6.00 >> 0.1250000 0.3750000 0.8750000 6.00 >> 0.1250000 0.6250000 0.6250000 3.00 >> 0.3750000 0.3750000 0.3750000 1.00 >> 0.3750000 0.3750000 0.6250000 3.00 >> >>I need your help, is it true input? because at output file write: "the >>system is metallic, specify occupations?" I do not understand about this >>statements. >> >>Thanks very much, succes for your research >> >>Sincerely yours. >> >>Rahmat gunawan >>_______________________________________________ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
