[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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