Re: [Pw_forum] question about small benchmark and pwgui

Replace "nelec=760" with "tot_charge = 2" P. On Thu, Nov 12, 2015 at 9:03 PM, mohammed shambakey wrote: > para-speedup.sh > > On Thu, Nov 12, 2015 at 9:17 PM, Paolo Giannozzi > wrote: > >> Which file exactly are you refering to? >> >> Paolo >> >>

Re: [Pw_forum] question about small benchmark and pwgui

para-speedup.sh On Thu, Nov 12, 2015 at 9:17 PM, Paolo Giannozzi wrote: > Which file exactly are you refering to? > > Paolo > > On Thu, Nov 12, 2015 at 6:52 PM, mohammed shambakey > wrote: > >> Thank you Paolo, but the file still contains "nelec"

Re: [Pw_forum] question about small benchmark and pwgui

Which file exactly are you refering to? Paolo On Thu, Nov 12, 2015 at 6:52 PM, mohammed shambakey wrote: > Thank you Paolo, but the file still contains "nelec" variable. > > Is it safe to remove it? or something else needs to be changed? > > Regards > > On Thu, Nov 12,

Re: [Pw_forum] question about small benchmark and pwgui

Thank you Paolo, but the file still contains "nelec" variable. Is it safe to remove it? or something else needs to be changed? Regards On Thu, Nov 12, 2015 at 10:53 AM, Paolo Giannozzi wrote: > > > On Tue, Nov 10, 2015 at 3:41 PM, mohammed shambakey

[Pw_forum] Quantum Espress 4.0.3 installation issue

Hello, I need to use EPW which works with Quantum Espresso 4.0.3. However I am having issue with installation of that version of QE though the newer versions work fine. I paste the error messages below. Could someone please help me fix this? /usr/include/bits/stdio.h: In function ‘memstat_’:

Re: [Pw_forum] GIPAW Problem (Cholesky)

Dear Vic, could you try disabling the parallel linear algebra by adding "-ndiag 1" after gipaw.x? also could you try to change isolve from 0 to 1 or viceversa? third and last possibility: increase q_gipaw from 0.01 to 0.02 or 0.03. Best, Davide On 11/11/2015 11:22 PM, Vic Bermudez

Re: [Pw_forum] Problems with high ecutwfc for a C H As F S containing compound

BHS (Bachelet-Hamann-Schlueter) may be hard, but the two, S and As, that appear in the list, aren't. H and C are also not especially hard. Flourine is by far the hardest, because 1) 2p states of F are notoriously hard, and 2) HGH (Hartwigsen-Goedecker-Hutter) pseudopotentials are typically hard.

Re: [Pw_forum] Problems with high ecutwfc for a C H As F S containing compound

Dear Stephan If I remember well, the BHS pseudopotentials used to be very hard, even if at 320 Ry you might almost converge all-electron calculations! However, in my opinion, you might try with a small system (e.g., CH4, AsH3 or SF6 with your PPs) to see when the TDDFT or GW results obtained

[Pw_forum] Problems with high ecutwfc for a C H As F S containing compound

Hi, I have the problem that I want to simulate an organic conductor. I'm looking for convergence of the total energy with respect to the ecutwfc. In the end I want to do optical investigations with the yambo program. As a criterion for convergence I decided to choose a total energy difference

Re: [Pw_forum] troubles in using epsilon.x on spin-polarized pwscf calculations (Paolo Giannozzi)

On Tue, Nov 10, 2015 at 9:30 AM, Roberto Gaspari wrote: > > I have installed qe 5.2.1 on my internal cluster using gnu compilers as > well as on cineca, by copying and pasting the lines in the file > README.CINECA_fermi in the install directory of the qe distribution from

Re: [Pw_forum] question about small benchmark and pwgui

On Tue, Nov 10, 2015 at 3:41 PM, mohammed shambakey wrote: > > 1- I'm trying to run the pwscf-small-benchmark, but it gives me an error > about namelist. So, I tried to open the generated "large-test.in" file in > PWgui, but it gives me the following syntax error: > >

Re: [Pw_forum] 5.2.1 release building issue

On Tue, Nov 10, 2015 at 12:21 PM, Éric Germaneau wrote: > xild -static-intel -openmp -o iotk_print_kinds.x iotk_print_kinds.o > libiotk.a > ipo: warning #11016: Warning unknown option -static-intel > xild: executing 'ld' > > > I'm wondering if someone else also got this

Re: [Pw_forum] HSE Screening Parameter

With a 24x24x24 grid and a huge 120 Ry cutoff the code likely goes out of memory (it needs a bunch of wavefunctions in real space) and stops before starting to compute the exact exchange contribution, so what you get is just the initial scf loop with PBE. There are examples in PW/tests for HSE