Re: [Pw_forum] segmentation fault XSpectra and GIPAW

QE snapshot of Sep 19, > and I haven't got any crash like the one reported. > I'm using Intel compiler 2015.0.3. > > Best, > Davide > > > >> On 09/20/2016 01:59 PM, Lori 91 wrote: >> Dear Lorenzo >> Thanks a lot after I will try >> Thanks again >&

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

e: http://qe-forge.org/snapshots/ On Tue, Sep 20, 2016 at 12:27 PM Lori 91 <lorechimic...@hotmail.it<mailto:lorechimic...@hotmail.it>> wrote: Dear Lorenzo thanks a lot Now XSpectra work fine problem solved. and for GIPAW must I wait the version of QE Dearly and thanks again to help m

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Dear Lorenzo thanks a lot Now XSpectra work fine problem solved. and for GIPAW must I wait the version of QE Dearly and thanks again to help me. lorenzo Il giorno 20 set 2016, alle ore 11:48, Lorenzo Paulatto > ha scritto:

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Dear Lorenzo I replaced Real(dp), Intent(in) :: y(:),x(:) with Real(dp), Intent(in) :: y(n),x(n) and recompiled xspectra but the problem it’s the same i found segmentation fault. Thanks to help me with this problem dearly lorenzo Il giorno 19 set 2016, alle ore 16:37, Lori 91 <lorechi

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Hi Lorenzo I tried on Ubuntu 14.04 LTS with ifort 14.02 and 16.01 and 16.02 and the problem it is the same. On my personal Mac I compiled the serial version of QE 5.4 with Intel compiler 16.02 and I found no problem in XSpectra and GIPAW Now I will try what you told me and I will wait the

Re: [Pw_forum] Wyckoff Positions in diamond

Thanks a lot I understood Dearly Lorenzo Inviato da iPhone > Il giorno 02 lug 2016, alle ore 17:07, Manu Hegde ha > scritto: > > please look at crystallography server, your wykoff site 8a can generate only > two atomic positions or coordinates (in FCC). In simple

Re: [Pw_forum] how to define celldm(4) or cos(ab) for monoclinic system.

Thanks a lot Stefano but in My caluclation with space group 15 must I put ubiqueb=.true.??? Thanks a lot Inviato da iPhone > Il giorno 30 giu 2016, alle ore 18:25, Stefano de Gironcoli > ha scritto: > > The code assumes that the non-right angle is gamma= the angle between

Re: [Pw_forum] monoclinic system number of atom generated is incorrect

Dear Paolo Just another thing for example how to define it for a monoclinic structure Thanks really a lot Dearly Lorenzo Inviato da iPhone > Il giorno 11 giu 2016, alle ore 09:39, Lori 91 <lorechimic...@hotmail.it> ha > scritto: > > Dear Paolo i wish know how to define

Re: [Pw_forum] monoclinic system number of atom generated is incorrect

Dear Paolo i wish know how to define the lattice vector to put in CELL_PARAMETERS I wish to know how to calculate v1 v2 and v3 because I have read tha pwscf input documentation but I don't understand how to define them Thanks a lot Lorenzo Inviato da iPhone > Il giorno 11 giu 2016, alle ore

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

Thanks to replay Davide. cosab=-0.5 give me an error. Thanks a lot dearly Lorenzo Inviato da iPhone > Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide ha > scritto: > > Ciao Lorenzo > > I am not sure but one problem could be that you're using cosab 0.5 (60 >

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

c sites and symmetries, so you have to >> specify >> - the lattice parameter(s) for your lattice: either celldm, or a,b,c, >> as described in the input documentation; >> - the occupied sites, with the free parameter(s) (if any) of each site >> (also described in the doc

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

ocumentation > > > Paolo > >> On Mon, May 30, 2016 at 12:43 PM, Lori 91 <lorechimic...@hotmail.it> wrote: >> Someone can help me to use correctly crystal_sg and space group number >> because I found a connectivity problem for CPO-27Zn?? >> Thanks a lot &

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

; your crystal. Don't specify "ibrav", set "nat" to the number of > inequivalent sites, list those inequivalent sites ufter > ATOMIC_POSITIONS crystal_sg as explained in the documentation > > > Paolo > >> On Mon, May 30, 2016 at 12:43 PM, Lori 91 <lore

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

rystal. Don't specify "ibrav", set "nat" to the number of > inequivalent sites, list those inequivalent sites ufter > ATOMIC_POSITIONS crystal_sg as explained in the documentation > > > Paolo > >> On Mon, May 30, 2016 at 12:43 PM, Lori 91 <lore

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

Someone can help me to use 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: > > > > Inviat

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

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> > Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge > > Someone can help me to use

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

and for your patience . Dearly Lorenzo > Il giorno 25 mag 2016, alle ore 12:01, Lori 91 <lorechimic...@hotmail.it> ha > scritto: > > Dear Professor i can try on My Mac with Intel compilers > At line 143 of xanex_dipole.f90 i found : > aux(1:nrc) = rgrid(xiabs)%r(1:nrc)

Re: [Pw_forum] segmentation fault XSpectra and GIPAW

Dear Professor i can try on My Mac with Intel compilers At line 143 of xanex_dipole.f90 i found : aux(1:nrc) = rgrid(xiabs)%r(1:nrc) * & And at line 68 of gen_us_dj.f90 i found: gk (1,ig) = xk (1, ik) + g(1, iig) Thanks ti help me Dearly Lorenzo > Il giorno 25 mag 2016, alle ore 09:28,

[Pw_forum] QE 5.1 SIGABRT GWW

Dear Professor how can I solve it?? Because i just rum the example found in QHA Thanks for your patience Dearly Lorenzo Inviato da iPhone > Il giorno 09/apr/2014, alle ore 10:02, "Paolo Giannozzi" uniud.it> ha scritto: > >> On Wed, 2014-04-09 at 08:38 +0200, Lorenzo Don? wrote: >> >> I have