[Pw_forum] Pw_forum Digest, Vol 36, Issue 23
Stefano de Gironcoli
degironc at sissa.it
Tue Jun 8 10:38:14 CEST 2010
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"
>
>
> ------------------------------------------------------------------------
>
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