for smearing, may be this paper will be good. http://prb.aps.org/pdf/PRB/v65/i3/e035111.
Best Regards Sanjeev Gupta Dept. of Physics, Bhavnagar University, Bhavnagar-364022 On 13 March 2011 21:52, Thaneshwor Kaloni <tkaloni at gmail.com> wrote: > Dear Quantum Espresso users, > > > I am trying to get the magnetization by creating one vacancy > in 5x5 supercell of graphene. > With different values of degauss the total magnetization is > changing surprisingly. Is there anything wrong with my input ?. > Could anybody please tell me some references where I > can read detail about smearing and degauss ?. > > > The total magnetization with different degauss are given as below, > > *degauss total magnetization > 0.05 0.00 > 0.01 0.58 > 0.001 0.88 > 0.0001 0.88 > > * > > I am posting my input file below. > > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = 'OUT/', > pseudo_dir = '/home/kaloni/pseudo/', > prefix = 'g', > tstress=.true., > / > &SYSTEM > ibrav = 4, a=12.199359575, b= 12.199359575, > c=19.999668786, cosab= -0.5, cosac =0.0 , cosbc=0.0, > nat= 49, ntyp= 1, > ecutwfc = 40, > ecutrho = 400, > nspin =2, starting_magnetization = 1.0, > occupations='smearing', smearing=' gaussian', degauss=0.05, > nosym = .true., > > / > &ELECTRONS > mixing_beta = 0.3 > conv_thr = 1.0d-9 > / > ATOMIC_SPECIES > C 12.0107 C.pz-rrkjus.UPF > ATOMIC_POSITIONS (crystal) > C -0.000437574 -0.000580938 0.000000015 > C 0.000878501 0.200420327 -0.000000008 > C 0.001210858 0.399950578 -0.000000071 > C -0.000312205 0.599509065 0.000000002 > C -0.000716730 0.798976722 0.000000025 > C 0.199479935 -0.000986699 -0.000000031 > C 0.200591611 0.200243356 0.000000020 > C 0.204951004 0.399348478 -0.000000039 > C 0.200756083 0.599210178 -0.000000027 > C 0.199615366 0.799016660 0.000000045 > C 0.399828248 -0.000558044 -0.000000011 > C 0.399613916 0.200154971 0.000000014 > C 0.401785094 0.599046302 -0.000000047 > C 0.400264884 0.799510584 0.000000019 > C 0.600023737 0.000445858 -0.000000037 > C 0.599500576 0.200387180 0.000000030 > C 0.594152084 0.399266958 0.000000290 > C 0.597008286 0.598889370 0.000000057 > C 0.600448742 0.800956977 -0.000000036 > C 0.800386518 0.000445469 -0.000000021 > C 0.800217273 0.200473648 -0.000000180 > C 0.798607049 0.399927530 0.000000120 > C 0.798270617 0.599140827 0.000000073 > C 0.799080030 0.799392409 -0.000000024 > C 0.132951308 0.065395469 0.000000019 > C 0.133142262 0.266027786 -0.000000014 > C 0.135800585 0.466331814 -0.000000062 > C 0.133194345 0.665806346 0.000000014 > C 0.132633945 0.865364014 0.000000018 > C 0.332386006 0.065362305 -0.000000012 > C 0.329787525 0.259493844 0.000000003 > C 0.336738546 0.468697263 -0.000000042 > C 0.333671463 0.665846245 -0.000000020 > C 0.333143624 0.865895587 0.000000044 > C 0.533078996 0.066642011 -0.000000019 > C 0.532824452 0.265959049 0.000000110 > C 0.531539380 0.468474465 0.000000226 > C 0.534652606 0.669416138 -0.000000013 > C 0.533415252 0.867317865 -0.000000015 > C 0.733533974 0.067101960 -0.000000071 > C 0.733185901 0.266889900 -0.000000007 > C 0.730336277 0.466262841 0.000000196 > C 0.731928945 0.665704201 0.000000020 > C 0.733842050 0.867300592 -0.000000017 > C 0.933534511 0.066657775 0.000000016 > C 0.933667182 0.266910925 -0.000000085 > C 0.933067875 0.466263286 0.000000000 > C 0.932454196 0.665766534 0.000000004 > C 0.932632612 0.865835315 0.000000008 > K_POINTS AUTOMATIC > 4 4 1 1 1 1 > > > Thanks > > Thaneshwor Prashad Kaloni > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- With Kind Regards, Sanjeev K. Gupta -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110313/22cd6542/attachment.htm
