Thank You Vahid. Still I am not getting perfect nscf output. Errors are still there as before. I am trying to fix it.
Regards sushant > Dear Sushant, > > Shouldnât the KPOINTS be 16 16 1 0 0 0 for an x-y sheet? > > Cheers, > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University, > Halifax, NS, Canada > >> On Jul 10, 2016, at 12:52 PM, Mr. Sushant Kumar Behera >> <sush...@tezu.ernet.in> wrote: >> >> 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.<m.nscf.in>_______________________________________________ >> 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