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 <[email protected]> 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). > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
