Dear Thaneshwor Kaloni, it works for me, however the structure does not look like graphene to me.
have you tried to visualize your structure by xcrysden or some other software ? it seams to me that some of your C-C bonds are VERY short (0.7 A) and some VERY long (1.9 A). stefano Thaneshwor Kaloni wrote: > Dear all, > I am calculating the band structure of graphene but ,unable to get it. > My input is as... > # self-consistent calculation > cat > c.scf.in << EOF > &control > calculation='scf' > restart_mode='from_scratch', > prefix='c' > pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo', > outdir='./' > / > &system > ibrav = 0, > celldm(1) = 1.8897261249935, > nat = 2, > ntyp = 1, > ecutwfc =40.0 > occupations='smearing', smearing='cold', degauss=0.02 > / > &electrons > startingwfc='random' > diagonalization='cg' > conv_thr = 1.0e-8 > / > CELL_PARAMETERS cubic > 2.1304215583 -1.2299994602 0.0000000000 > 0.0000000000 2.4599989204 0.0000000000 > 0.0000000000 0.0000000000 7.0000000000 > > / > ATOMIC_SPECIES > C 12.0107 C.pz-vbc.UPF > ATOMIC_POSITIONS > C 0.0000000000 0.0000000000 0.0000000000 > C 0.3333333333 0.6666666667 0.0000000000 > K_POINTS (AUTOMATIC) > 9 9 9 1 1 1 > EOF > $ECHO " running the scf calculation...\c" > $PW_COMMAND < c.scf.in > c.scf.out > check_failure $? > $ECHO " done" > > # post-processing for charge density > cat > c.pp_rho.in << EOF > &inputpp > prefix = 'c' > outdir = './' > filplot = 'ccharge' > plot_num= 0 > / > &plot > nfile = 1 > filepp(1) = 'ccharge' > weight(1) = 1.0 > iflag = 2 > output_format = 2 > fileout = 'c.rho.dat' > e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40 > / > EOF > $ECHO " running pp.x to do a 2-d plot of the charge density...\c" > $PP_COMMAND < c.pp_rho.in > c.pp_rho.out > check_failure $? > $ECHO " done" > > # plotrho > cat > c.plotrho.in << EOF > c.rho.dat > c.rho.ps > n > 0 0.09 6 > EOF > $ECHO " running plotrho.x to generate rho.ps...\c" > $PLOTRHO_COMMAND < c.plotrho.in > c.plotrho.out > $ECHO " done" > > # band structure calculation along high-symmetry lines > cat > c.band.in << EOF > &control > calculation='bands' > pseudo_dir = '/home/kaloni/hpc/espresso-4.1.2/pseudo/', > outdir='./', > prefix='c' > / > &system > ibrav = 0, > celldm(1) = 1.8897261249935, > nat = 2, > ntyp = 1, > ecutwfc =40.0 > occupations='smearing', smearing='cold', degauss=0.02 > / > &electrons > startingwfc='random' > diagonalization='cg' > conv_thr = 1.0e-8 > / > CELL_PARAMETERS cubic > 2.1304215583 -1.2299994602 0.0000000000 > 0.0000000000 2.4599989204 0.0000000000 > 0.0000000000 0.0000000000 7.0000000000 > / > ATOMIC_SPECIES > C 12.0107 C.pz-vbc.UPF > ATOMIC_POSITIONS > C 0.0000000000 0.0000000000 0.0000000000 > C 0.3333333333 0.6666666667 0.0000000000 > K_POINTS > 61 > 0.000000000 0.000000000 0.000000000 1.0 > 0.016666666 0.026838318 0.000000000 1.0 > 0.033333333 0.053676635 0.000000000 1.0 > 0.049999999 0.080514952 0.000000000 1.0 > 0.066666666 0.107353270 0.000000000 1.0 > 0.083333332 0.134191587 0.000000000 1.0 > 0.099999999 0.161029905 0.000000000 1.0 > 0.116666665 0.187868222 0.000000000 1.0 > 0.133333332 0.214706540 0.000000000 1.0 > 0.149999999 0.241544857 0.000000000 1.0 > 0.166666665 0.268383175 0.000000000 1.0 > 0.183333332 0.295221493 0.000000000 1.0 > 0.199999998 0.322059810 0.000000000 1.0 > 0.216666664 0.348898127 0.000000000 1.0 > 0.233333331 0.375736445 0.000000000 1.0 > 0.249999997 0.402574762 0.000000000 1.0 > 0.266666664 0.429413080 0.000000000 1.0 > 0.283333330 0.456251397 0.000000000 1.0 > 0.299999997 0.483089715 0.000000000 1.0 > 0.316666663 0.509928032 0.000000000 1.0 > 0.333333330 0.536766350 0.000000000 1.0 > 0.341666663 0.524315857 0.000000000 1.0 > 0.349999997 0.511865365 0.000000000 1.0 > 0.358333330 0.499414872 0.000000000 1.0 > 0.366666664 0.486964380 0.000000000 1.0 > 0.374999998 0.474513887 0.000000000 1.0 > 0.383333331 0.462063395 0.000000000 1.0 > 0.391666664 0.449612902 0.000000000 1.0 > 0.399999998 0.437162410 0.000000000 1.0 > 0.408333332 0.424711917 0.000000000 1.0 > 0.416666665 0.412261425 0.000000000 1.0 > 0.424999999 0.399810932 0.000000000 1.0 > 0.433333332 0.387360440 0.000000000 1.0 > 0.441666665 0.374909948 0.000000000 1.0 > 0.449999999 0.362459455 0.000000000 1.0 > 0.458333332 0.350008963 0.000000000 1.0 > 0.466666666 0.337558470 0.000000000 1.0 > 0.474999999 0.325107977 0.000000000 1.0 > 0.483333333 0.312657485 0.000000000 1.0 > 0.491666667 0.300206993 0.000000000 1.0 > 0.500000000 0.287756500 0.000000000 1.0 > 0.475000000 0.273368675 0.000000000 1.0 > 0.450000000 0.258980850 0.000000000 1.0 > 0.425000000 0.244593025 0.000000000 1.0 > 0.400000000 0.230205200 0.000000000 1.0 > 0.375000000 0.215817375 0.000000000 1.0 > 0.350000000 0.201429550 0.000000000 1.0 > 0.325000000 0.187041725 0.000000000 1.0 > 0.300000000 0.172653900 0.000000000 1.0 > 0.275000000 0.158266075 0.000000000 1.0 > 0.250000000 0.143878250 0.000000000 1.0 > 0.225000000 0.129490425 0.000000000 1.0 > 0.200000000 0.115102600 0.000000000 1.0 > 0.175000000 0.100714775 0.000000000 1.0 > 0.150000000 0.086326950 0.000000000 1.0 > 0.125000000 0.071939125 0.000000000 1.0 > 0.100000000 0.057551300 0.000000000 1.0 > 0.075000000 0.043163475 0.000000000 1.0 > 0.050000000 0.028775650 0.000000000 1.0 > 0.025000000 0.014387825 0.000000000 1.0 > 0.000000000 0.000000000 0.000000000 1.0 > > EOF > $ECHO " running the band-structure calculation for C...\c" > $PW_COMMAND < c.band.in > c.band.out > check_failure $? > $ECHO " done" > > # post-processing for band structure > cat > c.bands.in << EOF > &inputpp > prefix = 'c' > outdir = './' > filband = 'cbands.dat' > / > EOF > $ECHO " running the post-processing for band structure...\c" > $BANDS_COMMAND < c.bands.in > c.bands.out > check_failure $? > $ECHO " done" > > # plotband.x > cat > c.plotband.in << EOF > cbands.dat > -10.0 10 > cbands.xmgr > cbands.ps > -3.14 > 1.0 3.14 > EOF > $ECHO " running plotband.x to generate cbands.ps...\c" > $PLOTBAND_COMMAND < c.plotband.in > c.plotband.out > check_failure $? > $ECHO " done" > > $ECHO > $ECHO "$EXAMPLE_DIR: done" > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
