[Pw_forum] patches for configure script

Hello developers, Here are a some more patches, for the configure script. David Strubbe MIT There is simply a mistaken comment in configure.ac. --- install/configure.ac.orig 2016-04-21 13:55:47.0 -0400 +++ install/configure.ac2016-04-21 13:56:05.0 -0400 @@ -36,7 +36,7

Re: [Pw_forum] more patches

Hi Paolo, My point about cpp is: Octopus (and some other codes) have been using this approach for many years on a variety of platforms. So, I don't see any reason it would cause trouble for any compilers. The issue for OSX I mention is related to the filesystem and is independent of the compiler.

[Pw_forum] more patches

Dear developers, Here are some patches I found necessary to make when adding Quantum ESPRESSO into the MacPorts package manager. David Strubbe MIT The preceding executable's name mistakenly appears again here. --- CPV/src/Makefile.orig 2015-12-16 14:19:27.0 -0500 +++ CPV/src

Re: [Pw_forum] patch to allow compilation with MKL FFTW3

:37 PM, Yi Wang <wangw...@gmail.com> wrote: > Hi, Dear David Strubbe, > > > If you use the DFLAG "-D__DFTI" for mkl-fftw, there will be no such > problem. I encountered this too, because the flag D__FFTW3 worked in QE > 5.0.3, but then I realized that was j

[Pw_forum] patch to allow compilation with MKL FFTW3

gin I have not downloaded the fftw_version is actually used, I suggest you rename it to avoid this name clash. Cheers, David Strubbe MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] mistaken advice from ph.x

ent is 'iverbosity=1'. I recommend that either the options are harmonized between the codes, or that the correct option be suggested by ph.x. David Strubbe MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Different number of symmetry operations

Why are symmetries with fractional translations disabled in supercells? David Strubbe MIT On Fri, Dec 21, 2012 at 8:14 AM, Stefano de Gironcoli wrote: > in supercells symmetries with fractionary translations are disabled > if your original cell has FT that could be the reason >

[Pw_forum] ph.x: Wrong classes for C_3v

cm-1] --> EL_3I+R omega( 20 - 21) =413.3 [cm-1] --> EL_3I+R omega( 22 - 22) =583.3 [cm-1] --> A_1 L_1I+R omega( 23 - 24) = 583.3 [cm-1] --> EL_3I+R David Strubbe MIT On Wed, Jan 16, 2013 a

[Pw_forum] ph.x: Wrong classes for C_3v

as in serial with gfortran. Input files scf.in and ph.in are below also. I tried with the patch to 5.0.3 emailed out by Dr. Gianozzi a few weeks, and got the same error. David Strubbe MIT %% Error in routine divide_class (1

[Pw_forum] image parallelization and electric fields

impression from the output when using -nimage is that it is not parallelized, but I wanted to check. Thanks, David Strubbe MIT -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121218/27c244ee/attachment.html

[Pw_forum] missing dependencies

) $(MODULES) $(LIBOBJS) David Strubbe MIT -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121214/c271267f/attachment.html

[Pw_forum] documentation for dynmat.x

); then \ (cp ../install/make_wannier90.sys ../W90/make.sys); fi /bin/sh: line 0: cd: ../W90: No such file or directory cp: ../W90/make.sys: No such file or directory make[1]: *** [configure-w90] Error 1 make: *** [w90] Error 2 David Strubbe MIT -- next part -- An HTML attachment

[Pw_forum] problems with examples for bands.x

not implemented %% The same happens in example04 in pt.bands.out and example06 in Fe.bands.out. In none of these cases is the calculation gamma_only, so this looks like a bug in bands.x. David Strubbe MIT -- next part

[Pw_forum] old references for examples

the calculation proceeds. Yet other differences may be due to a problem with my build. If you could provide reference results in the release that were from the current version, it would be much easier to decide whether there are any actual problems being detected or not. Regards, David Strubbe MIT

[Pw_forum] inadequate format statements in PHonon

.4,9x,f8.2) phq_summary.f90:123: WRITE( stdout, '(7x,i2,5x,a6,f8.4," tau(",i2, & write_eigenvectors.f90:51:9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]') write_eigenvectors.f90:101:9010 format(5x,'omega(',i2,') =',f15.6,' [THz] =',f15.6,' [cm-1]') David Strubbe MIT

[Pw_forum] example problems

sso-5.0.1/pseudo/H.pbe-kjpaw.UPF not existent or not readable Aborting Sincerely, David Strubbe MIT -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121016/025a2009/attachment.html

[Pw_forum] dvscf for dielectric response

For phonon calculations, one can ask for the 'dvscf' file containing the change in self-consistent potential for each mode to be written. Can the corresponding quantity be written for dielectric response? I have not been able to see a way to do this currently implemented. David Strubbe UC

[Pw_forum] unallocated variable

the call, which allowed the calculation to complete, but what really ought to be done is to avoid passing this thing at all when lraman == .false. since ramtns is an optional parameter to write_dyn_mat_header. David Strubbe UC Berkeley -- next part -- An HTML attachment was

[Pw_forum] crash in pslibrary.0.2.2

Marzari > > > Hi David, > > > it worked for me a couple of days ago, with gfortran/gcc on a Macbook > Air. Can you try a couple of different compilers, or platforms, to see if > that solves it? > >nicola > > > > > On 11/19/1

[Pw_forum] crash in pslibrary.0.2.2

Dear QE developers, I would like to report some problems with pslibrary.0.2.2. Everything works fine for me when I do make_all_ps, except the input files below which cause ld1 to crash with the respective error messages, which occur consistently. David Strubbe UC Berkeley Bi.pbe-rrkjus.in

[Pw_forum] implementation of variation of occupations and Fermi level with perturbations

Stefano, Thank you for the explanation. Things are clear now. Is there a circumstance in which Delta n_ext(q=0) is nonzero? David Strubbe UC Berkeley On Wed, Apr 20, 2011 at 1:12 AM, Stefano de Gironcoli wrote: > Dear David Strubbe, > > eq. 79 is a general formula; in the phonon c

[Pw_forum] Shirley interpolation

Mingxing, Check out David's page about the code at http://shirley.lbl.gov/ David Strubbe UC Berkeley On Mon, Apr 18, 2011 at 11:34 PM, Mingxing Chen wrote: > Dear all, > > As stated in PRB 80, 235126 (2009) by David Prendergast, the Shirley's > interpolation scheme has been

[Pw_forum] implementation of variation of occupations and Fermi level with perturbations

Hello, I am still wondering about this question and haven't gotten any response. Can anyone help clarify the relation between the equations in the Rev Mod Phys paper and the code? Thanks, David Strubbe UC Berkeley On Fri, Apr 8, 2011 at 11:39 AM, David Strubbe wrote: > Dear developers, &g

[Pw_forum] implementation of variation of occupations and Fermi level with perturbations

e relation is between the calculation in the code and the equations in the RMP paper? Thank you, David Strubbe UC Berkeley -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110408/6a68638f/attachment.htm