[Pw_forum] Bader Analysis for charge transfer

. Regards Mahendra Jalkhediya M.Tech Microelectronics & VLSI IIT Kanpur, India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Bahadır salmankurt *Thankyou for your guidance. I will try your suggestions.* *Regards* *Mahendra Jalkhediya* *IIT Kanpur * On Wed, Jul 22, 2015 at 2:11 AM, Bahadır salmankurt wrote: > Dear Mahendra Jalkhediya > > by the way, adding some bands also ( nbnd command) may effect t

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Giovanni Cantele and Bahadır salmankurt *I will modify my input file as you suggested and will update you what happens.* *Regards* *Mahendra Jalkhediya* *IIT Kanpur* On Wed, Jul 22, 2015 at 1:15 AM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > sorry, I meant “only GA

[Pw_forum] Convergence issue in MoS2 super cell

is coming. Here i am attaching the input file. Please check where I am wrong. I tried it for " ecutwfc= 40, 70, 90 ecutrho= 400, 700, 900 cell_factor= 2.5, 3.5. Regards Mahendra Jalkhediya IIT Kanpur test_mos2_system.in Description: Binary data ___ P