Dear QE Users I am new with QE. I am following a default example for calculating/ploting band structure of simple graphene. The steps followed for relaxing, SCF? NSCF calculations using PWgui was successful.I donot understand the command (steps 4) on how to extract the band energy from graphene.band.out (after nscf calculation, step 3) to grapheneband.dat to be used for ploting the band sructure. following are the defaults steps followed:
1.try to relax the crystal structure and get equilibrium configuration. ? ?? (using PWgui to open input file"graphene.rx.in") ??? 2.try a scf calculation for further band calculation. ??? (using PWgui to open input file "graphene.scf.in") ??? 3.try to calculate band energy for arbitary wavevectors. ??? (using PWgui to open input file "graphene.band.in") ??? 4.use bands.x in PP dictionary to extract band energy from graphene.band.out to????? ????? grapheneband.dat. ????? (mpiexec -n 2 ./bands.x < graphene.bands.in > graphene.bands.out) ??????Attention: the number of CPU must be equal to?that of pw.x ??????If .dat file is not found, inspect graphene.band.out file. There will give ?????? some?valuable?suggestion. ??? 5.use grapheneband.dat to get picture. ??? ? (./plotband.x graphenebands.dat) ?? ?? Then, there will some question I must answer. ?????????? First:Emin, Emax > (the energy range appear in picture) ?????????? Second:output file (xmgr) > ?????????? ?????? skipping ... ?????????? ?????? output file (ps) > ????????????????? (choosing the type and giving a name of the picture) ?????????? Third:Efermi >? (giving the ferm energy. This value can only obtaind after? ???????????????? I?check?the picture of energy band) ?????????? Forth:deltaE, reference E (for tics) ???????????????? (deltaE is the major tick of y axis. ????????????????? reference E means the move the y axis. Traditional, referenceE=Efermi) ?????????? Fifth:show the picture of energy band. ???????????????? ggv grapheneband Thanks Yusuf Zuntu MSC candidate UPM malaysia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120702/111aa350/attachment-0001.htm
