[Pw_forum] DOS not creating but PDOS for C60 fullerene

Paolo Giannozzi p.giannozzi at gmail.com
Sat Jun 11 08:40:08 CEST 2016


I am not sure that the DOS code works properly with the tetrahedron
method and one single k-point at Gamma.

On Fri, Jun 10, 2016 at 8:58 AM, Raj kamal <rajkamalloyola at gmail.com> wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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