Re: [Pw_forum] CPO-27-Zn scf not converge

Thanks Paolo…….. > Il giorno 06 giu 2016, alle ore 13:21, Paolo Giannozzi > ha scritto: > > Before claiming that you "solved", you should at least verify atomic > distances, for instance with code "dist.x". They don't look very nice, > do they? > > Distances between

Re: [Pw_forum] CPO-27-Zn scf not converge

Before claiming that you "solved", you should at least verify atomic distances, for instance with code "dist.x". They don't look very nice, do they? Distances between atoms, up to dmax= 3.00 A (* = with lattice translation) #1 #2 bond d 19 25 C-H 1.78773 A ... 1 37

Re: [Pw_forum] CPO-27-Zn scf not converge

', > > mixing_beta=0.6, > > > > I've not problem in converging it (using different pseudo though) > > > > Cheers > > Davide > > > > P.S. the last test you can do is to use a bit of smearing, for instance: > > > > occupations='smearing', > >

Re: [Pw_forum] CPO-27-Zn scf not converge

; > > > anyway, you should try with this electron setting > > > > mixing_mode='local-TF', > > mixing_beta=0.6, > > > > I've not problem in converging it (using different pseudo though) > > > > Cheers > > Davide > > > > P.S. the las

Re: [Pw_forum] CPO-27-Zn scf not converge

t; >> I've not problem in converging it (using different pseudo though) >> >> Cheers >> Davide >> >> P.S. the last test you can do is to use a bit of smearing, for instance: >> >> occupations='smearing', >> smearing='marzari-vanderbilt' >&

Re: [Pw_forum] CPO-27-Zn scf not converge

ng it (using different pseudo though) >> >> Cheers >> Davide >> >> P.S. the last test you can do is to use a bit of smearing, for instance: >> >> occupations='smearing', >> smearing='marzari-vanderbilt' >> degauss=0.05 >> __

Re: [Pw_forum] CPO-27-Zn scf not converge

hough) > > Cheers > Davide > > P.S. the last test you can do is to use a bit of smearing, for instance: > > occupations='smearing', > smearing='marzari-vanderbilt' > degauss=0.05 > ____ > -- > > Message: 2 > D

Re: [Pw_forum] CPO-27-Zn scf not converge

gt;>> P.S. the last test you can do is to use a bit of smearing, for instance: >>> >>> occupations='smearing', >>> smearing='marzari-vanderbilt' >>> degauss=0.05 >>> >>> ---

Re: [Pw_forum] CPO-27-Zn scf not converge

_____________________ >> -- >> >> Message: 2 >> Date: Sun, 29 May 2016 21:11:49 +0200 >> From: Lorenzo Don? <lorechimic...@hotmail.it> >> Subject: [Pw_forum] CPO-27-Zn scf not converge >> To: PWSCF F

Re: [Pw_forum] CPO-27-Zn scf not converge

occupations='smearing', > smearing='marzari-vanderbilt' > degauss=0.05 > > -- > > Message: 2 > Date: Sun, 29 May 2016 21:11:49 +0200 > From: Lorenzo Don? <lorechimic...@hotmail.it> > Subject: [Pw_forum] CPO-27-Zn scf not converge > To: PWSCF Forum <pw_forum@pwscf

Re: [Pw_forum] CPO-27-Zn scf not converge

-- Message: 2 Date: Sun, 29 May 2016 21:11:49 +0200 From: Lorenzo Don? <lorechimic...@hotmail.it> Subject: [Pw_forum] CPO-27-Zn scf not converge To: PWSCF Forum <pw_forum@pwscf.org> Message-ID: <blu436-smtp367637bd78842fca03b1

Re: [Pw_forum] CPO-27-Zn scf not converge

word?? >> >> Inviato da iPhone >> >> Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi >> <p.gianno...@gmail.com> ha scritto: >> >> You need to know the space group number and the Wyckoff positions of >> your crystal. Don't specify "ibrav&q

Re: [Pw_forum] CPO-27-Zn scf not converge

se correctly crystal_sg and space group number > because I found a connectivity problem for CPO-27Zn?? > Thanks a lot > > Inviato da iPhone > > Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <lorechimic...@hotmail.it> ha > scritto: > > > > Inviato da iPhone > &g

Re: [Pw_forum] CPO-27-Zn scf not converge

up number >>>> because I found a connectivity problem for CPO-27Zn?? >>>> Thanks a lot >>>> >>>> Inviato da iPhone >>>> >>>> Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <lorechimic...@hotmail.it> >>>> ha &g

Re: [Pw_forum] CPO-27-Zn scf not converge

;>> scritto: >>> >>> >>> >>> Inviato da iPhone >>> >>> (Inizio messaggio inoltrato) >>> >>> Da: Lori 91 <lorechimic...@hotmail.it> >>> Data: 30 maggio 2016 11:23:46 CEST >>> A: Giuseppe Mattioli <giuse

Re: [Pw_forum] CPO-27-Zn scf not converge

gt;> >> Inviato da iPhone >> >> Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <lorechimic...@hotmail.it> ha >> scritto: >> >> >> >> Inviato da iPhone >> >> (Inizio messaggio inoltrato) >> >> Da: Lori 91

Re: [Pw_forum] CPO-27-Zn scf not converge

91 <lorechimic...@hotmail.it> ha >> scritto: >> >> >> >> Inviato da iPhone >> >> (Inizio messaggio inoltrato) >> >> Da: Lori 91 <lorechimic...@hotmail.it> >> Data: 30 maggio 2016 11:23:46 CEST >> A: Giuseppe Mattioli <g

Re: [Pw_forum] CPO-27-Zn scf not converge

echimic...@hotmail.it> ha >> scritto: >> >> >> >> Inviato da iPhone >> >> (Inizio messaggio inoltrato) >> >> Da: Lori 91 <lorechimic...@hotmail.it> >> Data: 30 maggio 2016 11:23:46 CEST >> A: Giuseppe Mattioli <giuseppe.

Re: [Pw_forum] CPO-27-Zn scf not converge

Dear Paolo Thanks to replay Can you tell me how can I find the Wyckoff positions of my crystal?? Inviato da iPhone > Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi > ha scritto: > > Wyckoff positions ___ Pw_forum

Re: [Pw_forum] CPO-27-Zn scf not converge

Lori 91 <lorechimic...@hotmail.it> ha > scritto: > > > > Inviato da iPhone > > (Inizio messaggio inoltrato) > > Da: Lori 91 <lorechimic...@hotmail.it> > Data: 30 maggio 2016 11:23:46 CEST > A: Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> > O

Re: [Pw_forum] CPO-27-Zn scf not converge

o da iPhone > > (Inizio messaggio inoltrato) > >> Da: Lori 91 <lorechimic...@hotmail.it> >> Data: 30 maggio 2016 11:23:46 CEST >> A: Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> >> Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge >> >> Som

Re: [Pw_forum] CPO-27-Zn scf not converge

Dear Lorenzo Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems to me that there is something strange in the structure. I suggest that you "fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can do it for you) and check the results to be sure that you

[Pw_forum] CPO-27-Zn scf not converge

Dear all can you help me or give me some tips to make scf convergence on this calculation: pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/' outdir = './', wf_collect = .true., verbosity= high, / ibrav= 5, a= 25.226, cosab= 0.5, space_group = 148, nat=