[Pw_forum] DOS not creating but PDOS for C60 fullerene

Raj kamal rajkamalloyola at gmail.com
Fri Jun 10 08:58:59 CEST 2016


dear experts
please look into this matter. i tried to calculate dos for C60 fullerene. i
couldnt get dos plot for the dos file it shows zero values.but pdos files
are created and it shows the proper values.please anyone suggest me why the
dos not creating for C60 fullerene but why pdos?.. i attached all the i/0
files below.

input for scf
&CONTROL
                 calculation = 'scf' ,
                      outdir = '/home/kathirvel/espresso/tmp',
                  pseudo_dir = '/home/kathirvel/espresso/pseudo',
                      prefix = 'pristine-c60',
               etot_conv_thr = 1.0D-5,
               forc_conv_thr = 1.0D-4,
                      tprnfor=.TRUE.
 /
 &SYSTEM
                ibrav = 1,
                  A = 15.0,
                  nat =60,
                  ntyp = 1,
                  ecutwfc = 30,
                  exxdiv_treatment = 'gygi-baldereschi' ,
                  occupations='smearing',
                  smearing='gaussian',
                  degauss=0.02,
                  nbnd = 250 ,
                  input_dft = 'BLYP'
/
 &ELECTRONS
             electron_maxstep=200,
             mixing_mode  = 'plain' ,
             mixing_beta  = 0.7 ,
             diagonalization  = 'cg' ,
             conv_thr = 1.0e-6,
             mixing_ndim=10,
/
ATOMIC_SPECIES
    C   12.01070   C.blyp-mt.UPF
ATOMIC_POSITIONS angstrom
C        6.959655746   6.431907511   4.129511211
C        8.408038419   6.444087937   4.198870599
C        8.845501865   7.826112000   4.194423210
C        7.668020284   8.669760429   4.121843568
C        6.501640166   7.807637704   4.081089778
C        5.336728690   8.177837650   4.754424663
C        6.234691358   5.478985657   4.847098142
C        9.077280488   5.503343409   4.983026863
C        9.935422369   8.216642727   4.973837318
C        7.625662322   9.870920250   4.832615262
C       10.209927060   5.908179257   5.792952050
C       10.630492338   7.238867238   5.789054701
C        9.891728521   9.463723431   5.711801281
C        8.758092184  10.275208694   5.643756558
C        6.414695122  10.253599147   5.532887941
C        5.292502234   9.424153019   5.494418480
C        4.584126214   7.187430244   5.500338602
C        5.023224256   5.863229964   5.544157161
C        6.929507283   4.501088023   5.661669818
C        8.323871600   4.513503243   5.727648430
C        6.147832230   4.279961524   6.862110502
C        4.969049748   5.121446184   6.788979655
C        8.991238080   4.306411228   6.998050166
C       10.157057933   5.168128818   7.038439626
C       11.015339580   7.881894871   7.030318302
C       10.558208643   9.256511845   6.983315692
C        8.246647452  10.910080915   6.844287763
C        6.797966394  10.897213377   6.774858067
C        4.511221523   9.204227473   6.695966562
C        4.072912178   7.821775326   6.699842510
C        6.789617424   4.078156092   8.085103843
C        8.239070203   4.092133687   8.153460382
C       10.526430857   5.787484638   8.233462651
C       10.964157676   7.170424215   8.230393808
C       10.066463183   9.867991326   8.138125287
C        8.888171354  10.710063423   8.067794638
C        4.880106435   9.823680776   7.890680789
C        6.045471046  10.685397436   7.931292355
C        4.478946772   5.732519231   7.944142426
C        4.020745691   7.108631401   7.898140492
C        8.623915340   4.735026559   9.394793075
C        9.746344399   5.564743079   9.435173135
C        5.146195824   5.525557154   9.214402545
C        6.279710630   4.713539762   9.284277622
C        4.405340408   7.752296844   9.139260658
C        4.826679916   9.083390722   9.136237506
C        6.713008632  10.478356840   9.201984980
C        8.107230542  10.491468941   9.270845481
C       10.456224925   7.803852294   9.430938925
C       10.014267186   9.127724632   9.385140362
C        7.412611989   5.119400327  10.093157196
C        5.101323617   6.773430876   9.951761915
C        5.959886486   9.487261017   9.946141483
C        8.802929200   9.512284734  10.083900464
C        9.701329353   6.811991088  10.173501182
C        6.628781569   8.545528749  10.729657560
C        8.077992988   8.557459738  10.798735069
C        8.534614549   7.182363506  10.842860631
C        7.368640419   6.319948142  10.803118240
C        6.191209110   7.162723674  10.732220819

K_POINTS automatic
1 1 1    0 0 0

input for nscf

 &CONTROL
                 calculation = 'nscf' ,
                      outdir = '/home/kathirvel/espresso/tmp',
                  pseudo_dir = '/home/kathirvel/espresso/pseudo',
                      prefix = 'pristine-c60',
               etot_conv_thr = 1.0D-5,
               forc_conv_thr = 1.0D-4,
 /
 &SYSTEM
                ibrav = 1,
                  A = 15.0,
                  nat =60,
                  ntyp = 1,
                  ecutwfc = 30,
                  exxdiv_treatment = 'gygi-baldereschi' ,
                  occupations='tetrahedra',
                  degauss=0.02,
                  nbnd = 250 ,
                  input_dft = 'BLYP'
/
 &ELECTRONS
             electron_maxstep=200,
             mixing_mode  = 'plain' ,
             mixing_beta  = 0.7 ,
             diagonalization  = 'cg' ,
             conv_thr = 1.0e-6,
             mixing_ndim=10,
/
ATOMIC_SPECIES
  C   12.01070   C.blyp-mt.UPF
ATOMIC_POSITIONS angstrom
C        6.959655746   6.431907511   4.129511211
C        8.408038419   6.444087937   4.198870599
C        8.845501865   7.826112000   4.194423210
C        7.668020284   8.669760429   4.121843568
C        6.501640166   7.807637704   4.081089778
C        5.336728690   8.177837650   4.754424663
C        6.234691358   5.478985657   4.847098142
C        9.077280488   5.503343409   4.983026863
C        9.935422369   8.216642727   4.973837318
C        7.625662322   9.870920250   4.832615262
C       10.209927060   5.908179257   5.792952050
C       10.630492338   7.238867238   5.789054701
C        9.891728521   9.463723431   5.711801281
C        8.758092184  10.275208694   5.643756558
C        6.414695122  10.253599147   5.532887941
C        5.292502234   9.424153019   5.494418480
C        4.584126214   7.187430244   5.500338602
C        5.023224256   5.863229964   5.544157161
C        6.929507283   4.501088023   5.661669818
C        8.323871600   4.513503243   5.727648430
C        6.147832230   4.279961524   6.862110502
C        4.969049748   5.121446184   6.788979655
C        8.991238080   4.306411228   6.998050166
C       10.157057933   5.168128818   7.038439626
C       11.015339580   7.881894871   7.030318302
C       10.558208643   9.256511845   6.983315692
C        8.246647452  10.910080915   6.844287763
C        6.797966394  10.897213377   6.774858067
C        4.511221523   9.204227473   6.695966562
C        4.072912178   7.821775326   6.699842510
C        6.789617424   4.078156092   8.085103843
C        8.239070203   4.092133687   8.153460382
C       10.526430857   5.787484638   8.233462651
C       10.964157676   7.170424215   8.230393808
C       10.066463183   9.867991326   8.138125287
C        8.888171354  10.710063423   8.067794638
C        4.880106435   9.823680776   7.890680789
C        6.045471046  10.685397436   7.931292355
C        4.478946772   5.732519231   7.944142426
C        4.020745691   7.108631401   7.898140492
C        8.623915340   4.735026559   9.394793075
C        9.746344399   5.564743079   9.435173135
C        5.146195824   5.525557154   9.214402545
C        6.279710630   4.713539762   9.284277622
C        4.405340408   7.752296844   9.139260658
C        4.826679916   9.083390722   9.136237506
C        6.713008632  10.478356840   9.201984980
C        8.107230542  10.491468941   9.270845481
C       10.456224925   7.803852294   9.430938925
C       10.014267186   9.127724632   9.385140362
C        7.412611989   5.119400327  10.093157196
C        5.101323617   6.773430876   9.951761915
C        5.959886486   9.487261017   9.946141483
C        8.802929200   9.512284734  10.083900464
C        9.701329353   6.811991088  10.173501182
C        6.628781569   8.545528749  10.729657560
C        8.077992988   8.557459738  10.798735069
C        8.534614549   7.182363506  10.842860631
C        7.368640419   6.319948142  10.803118240
C        6.191209110   7.162723674  10.732220819

K_POINTS automatic
1 1 1    0 0 0

&dos
 outdir = '/home/kathirvel/espresso/tmp/' ,
 prefix= 'pristine-c60',
 fildos='pristine-c60.dos',
 Emin=-25,
 Emax=25.0,
 DeltaE=0.1
/
*out put*
     Program DOS v.5.0          starts on 25Sep2015 at 10:37:15

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/pool =    8

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = BLYP ( 1 3 1 3 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         960     960    239                63234    63234    7884
     Max         961     961    242                63237    63237    7885
     Sum        7685    7685   1917               505887   505887   63077


     Tetrahedra used

dos file
#  E (eV)   dos(E)     Int dos(E)
-25.000  0.0000E+00  0.0000E+00
-24.900  0.0000E+00  0.0000E+00
-24.800  0.0000E+00  0.0000E+00
-24.700  0.0000E+00  0.0000E+00
-24.600  0.0000E+00  0.0000E+00
-24.500  0.0000E+00  0.0000E+00
-24.400  0.0000E+00  0.0000E+00
-24.300  0.0000E+00  0.0000E+00
-24.200  0.0000E+00  0.0000E+00
-24.100  0.0000E+00  0.0000E+00
-24.000  0.0000E+00  0.0000E+00
-23.900  0.0000E+00  0.0000E+00
-23.800  0.0000E+00  0.0000E+00
-23.700  0.0000E+00  0.0000E+00
-23.600  0.0000E+00  0.0000E+00
-23.500  0.0000E+00  0.0000E+00
-23.400  0.0000E+00  0.0000E+00
-23.300  0.0000E+00  0.0000E+00
-23.200  0.0000E+00  0.0000E+00

​PDOS out put
# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-23.818 -0.192E-02 -0.192E-02 -0.190E-02 -0.191E-02
-23.768 -0.479E-02 -0.479E-02 -0.476E-02 -0.476E-02
-23.718 -0.110E-01 -0.110E-01 -0.109E-01 -0.109E-01
-23.668 -0.232E-01 -0.232E-01 -0.230E-01 -0.230E-01
-23.618 -0.445E-01 -0.445E-01 -0.442E-01 -0.442E-01
-23.568 -0.772E-01 -0.772E-01 -0.766E-01 -0.766E-01
-23.518 -0.119E+00 -0.119E+00 -0.118E+00 -0.118E+00
-23.468 -0.158E+00 -0.158E+00 -0.157E+00 -0.157E+00
-23.418 -0.168E+00 -0.168E+00 -0.167E+00 -0.167E+00
-23.368 -0.107E+00 -0.107E+00 -0.107E+00 -0.107E+00
-23.318  0.753E-01  0.754E-01  0.748E-01  0.749E-01
-23.268  0.420E+00  0.420E+00  0.417E+00  0.417E+00
-23.218  0.931E+00  0.931E+00  0.924E+00  0.924E+00
-23.168  0.155E+01  0.155E+01  0.154E+01  0.154E+01
-23.118  0.217E+01  0.217E+01  0.215E+01  0.215E+01​

-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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