Dear Sushant, Shouldn’t 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