Thank You Paolo Sir. It is running fine with approximate good Fermi energy values.
regards sushant > The non-self-consistent calculation 'nscf' computes occupations of the > Kohn-Sham states. In order to do so, it needs all occupied bands and > likely some more. Specify a more appropriate value for nbnd > > Paolo > > On Mon, Jul 11, 2016 at 7:34 AM, Mr. Sushant Kumar Behera > <sush...@tezu.ernet.in> wrote: >> Dear Surender, >> Thank you for your suggestion. Still I am getting the error message >> keeping the ecutwfc/ecutrho same in both scf and nscf cases. Now it >> shows >> like below: >> >> *************************ERROR MESSAGE********************************* >> Computing kpt #: 65 >> total cpu time spent up to now is 21.6 secs >> >> ethr = 1.92E-08, avg # of iterations = 44.5 >> Message from routine efermit: >> internal error, cannot bracket Ef >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine tweights (1): >> bad Fermi energy >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> ************************************************************************ >> >> Still, I am trying to get rid of this taking suggestions. >> >> thanking all in advance. >> >> regards >> >> sushant >> >>> Hi, >>> >>> Did you change the ecutwfc/ecutrho? If you did then you may get this >>> error message, solution is to keep the value of ecutwfc/ecutrho same >>> both in scf and nscf calculations. >>> >>> Regards, >>> Surender Kumar >>> >>>> Dear all, >>>> >>>> I am trying to calculate the nscf of MoS2 sheet. I have successfully >>>> calculated for scf one. Now for nscf, I have tried with all PP (NC, US >>>> and >>>> PAW)with varying energy and k-points also for individual PPs.Still I >>>> am >>>> getting the output error like >>>> >>>> **************ERROR MESSAGE******************************************* >>>> Largest allocated arrays est. size (Mb) dimensions >>>> Kohn-Sham Wavefunctions 0.47 Mb ( 3112, 10) >>>> NL >>>> pseudopotentials 3.23 Mb ( 3112, 68) Each >>>> V/rho on FFT grid 3.52 Mb ( 230400) >>>> Each G-vector array 0.63 Mb ( 82713) >>>> G-vector shells 0.03 Mb ( 3889) >>>> Largest temporary arrays est. size (Mb) dimensions >>>> Auxiliary wavefunctions 1.90 Mb ( 3112, 40) >>>> Each >>>> subspace H/S matrix 0.02 Mb ( 40, 40) Each >>>> <psi_i|beta_j> matrix 0.01 Mb ( 68, 10) >>>> >>>> Check: negative/imaginary core charge= -0.000004 0.000000 >>>> >>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>>> Error in routine read_rho_xml (1): >>>> dimensions do not match >>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>>> >>>> stopping ... >>>> ************************************************************************ >>>> >>>> I have attached the input file herewith. Kindly suggest me to get rid >>>> of >>>> this small error. >>>> >>>> -- >>>> With Warm Regards >>>> >>>> Sushant Kumar Behera >>>> INSPIRE Fellow >>>> Advanced Functional Material Laboratory >>>> Deaprtment of Physics >>>> Tezpur University >>>> Tezpur, India 784028 >>>> email: sush...@tezu.ernet.in >>>> Phone: +91-3712-275578 (Lab) >>>> Cell: +91-8473848729 (Mob) >>>> http://www.tezu.ernet.in/dphy/afml/index.php >>>> >>>> >>>> >>>> >>>> >>>> ___________________ >>>> D I S C L A I M E R >>>> This e-mail may contain privileged information and is intended solely >>>> for >>>> the individual named. If you are not the named addressee you should >>>> not >>>> disseminate, distribute or copy this e-mail. Please notify the sender >>>> immediately by e-mail if you have received this e-mail in error and >>>> destroy it from your system. Though considerable effort has been made >>>> to >>>> deliver error free e-mail messages but it can not be guaranteed to be >>>> secure >>>> or error-free as information could be intercepted, corrupted, lost, >>>> destroyed, >>>> delayed, or may contain viruses. The recipient must verify the >>>> integrity >>>> of >>>> this e-mail message._______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> -- >> With Warm Regards >> >> Sushant Kumar Behera >> INSPIRE Fellow >> Advanced Functional Material Laboratory >> Deaprtment of Physics >> Tezpur University >> Tezpur, India 784028 >> email: sush...@tezu.ernet.in >> Phone: +91-3712-275578 (Lab) >> Cell: +91-8473848729 (Mob) >> http://www.tezu.ernet.in/dphy/afml/index.php >> >> >> ___________________ >> D I S C L A I M E R >> This e-mail may contain privileged information and is intended solely >> for >> the individual named. If you are not the named addressee you should not >> disseminate, distribute or copy this e-mail. Please notify the sender >> immediately by e-mail if you have received this e-mail in error and >> destroy it from your system. Though considerable effort has been made to >> deliver error free e-mail messages but it can not be guaranteed to be >> secure >> or error-free as information could be intercepted, corrupted, lost, >> destroyed, >> delayed, or may contain viruses. The recipient must verify the integrity >> of >> this e-mail message. >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Warm Regards Sushant Kumar Behera INSPIRE Fellow Advanced Functional Material Laboratory Deaprtment of Physics Tezpur University Tezpur, India 784028 email: sush...@tezu.ernet.in Phone: +91-3712-275578 (Lab) Cell: +91-8473848729 (Mob) http://www.tezu.ernet.in/dphy/afml/index.php ___________________ D I S C L A I M E R This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum