[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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