[Pw_forum] Phonon Convergence

Dear all, I'm trying to perform a phonon dispersion calculation with the input parameters tr2_ph = 1.0d-10 alpha_mix = 0.3 nq1 = 4 nq2 = 4 nq3 = 4 The SCF calculation was done with KPOINTS (automatic) 8 8 8 0 0 0 Now the problem is, while at some q-points convergence is achieved within 10

Re: [Pw_forum] optB86b-vdW pseudopotential

you should use "input_dft="vdw-df-ob86". (see QE/Modules/funct.f90) 在2016-07-27 03:54:41,plgong写道： > Hi all, > > I want to make calculations using optB86b-vdW functional. If I > understand correctly, I just need to specify 'vdw-DF' in input_DFT and > use a

Re: [Pw_forum] highest occupied state

you should see how to calculate the workfunction where you can get the vacuum level through potential distribution along some direction. 在2016-07-26 23:45:34，plgongplg...@theory.issp.ac.cn写道： Dear users, I would like to calculate the highest occupied state energy of a nano-structure with

Re: [Pw_forum] GPU and gamma only routines

Hi, I have test scf on GPU and it runs okay except that nspin=2 failed. If your model is non-magnetic, I believe it works. Regards, Rolly From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Giuseppe Romano Sent: 2016年7月27日 9:20 To: PWSCF Forum Subject:

[Pw_forum] GPU and gamma only routines

Dear All, are the only-gamma routines (e.g. for scf) supported by the GPU version of pw? thanks, Giuseppe ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

Dear Dr. Paulatto, Thank you very much for the information. I am interested in using this code and would like to download it. However, it asked for logging in. Does it require to register for an account to download the code? I could not register because the link “Register New Account” did

[Pw_forum] SUPERCELL ERROR: NTYPE TOO LARGE, INCREASE NSX

Hello all, As the title states I'm having trouble with an error with the routine "system_checkin (11)". I'm trying to run a calculation with 96 atoms in a supercell, 8 of which need to be separate osmium's (I need to run a spin polarized calculation with different magnetic configurations, and

[Pw_forum] optB86b-vdW pseudopotential

Hi all, I want to make calculations using optB86b-vdW functional. If I understand correctly, I just need to specify 'vdw-DF' in input_DFT and use a pseudopotentials generated with the optB86b functional? If so, is there an available database for optB86b pseudopotentials? I wasn't able to find

Re: [Pw_forum] question about FFT standard set by Quantum Espresso

the density has the dimensions of a density, both is real and reciprocal space. rho(G) = 1/\Omega \int rho(r) exp(-iGr) d3r rho(r) = sum_G rho(G) exp(+iGr) \Omega being the unit cell volume. stefano On 26/07/2016 18:54, Yu,Yue wrote: Dear all, I encountered a problem when trying add a

[Pw_forum] question about FFT standard set by Quantum Espresso

Dear all, I encountered a problem when trying add a extra term rho_extra(G) into hartree energy calculation (which is done by subroutine v_h in PW/src/v_of_rho.f90). Here rho(G) means density of charge in G space, which is generated from rho(r) by doing FFT. Thus, I need to transfer my known

[Pw_forum] highest occupied state

Dear users, I would like to calculate the highest occupied state energy of a nano-structure with respect to the vacuum level. I took vacuum about 20A, if I increase the vacuum the total energy and gap do not change but the highest occupied and the lowest occupied states will be shifted up with a