[Wien] Gnuplot deprecated syntax

Dear Prof. Blaha, The gnuplot syntax used in dosplot2 script is deprecated since v4.0.0 (current is 4.4.0). So to use Wien_2k most of the users have to recompile their distribution packages with --enable-deprecated-syntax. This is the answer for thread http://zeus.theochem.tuwien.ac.at/pipermai

[Wien] ACML and gfortran strange segfaults.

Dear Prof. Blaha, At current version (just downloaded) line 53 is dosold1=0.d0 As far as I know gfortran can't force I*4, but don't know about I*8 being default... It's possible to force only -fdefault-integer-8 and -fdefault-real-8. So I'm stuck now. Could you please suggest anything? Wi

[Wien] afminput ???????

Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I made struct file and struct_supergroup too for Cr as mentioned in user guide, I edit Case.inst and run afminput, but ?it didn't ? execute ?and I encounter by this error " afminput need input " ?whereas I construct case.st

[Wien] ACML and gfortran strange segfaults

Sorry, we have beed bitten by this as well and somehow I did not get around to reporting it in time. The issue at least in tetra's ados.f is that the memory allocation for "dosold1" is inside an "if (rxesw)" conditional, but its initialization to zero at line 53 is not, hence accessing unallocated

[Wien] Fw: Re: problem in execution

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671? ? ? ? ? ???FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/07523dbd/attachment.htm>

[Wien] problem in execution

> > > Sir, I am getting the following message when i am trying to run Wien2k > > > Commandline: *x nn * > > > Program input is: *"2 "* > > > /home/gga/new-wien/nn: error while loading shared libraries: > > > libguide.so: Maybe this is not the case but I see in the first letter path to: home/gga/ne

[Wien] AFM calculation

> From: marziye foroughpour > Date: Mon, Sep 6, 2010 at 9:46 PM > Subject: Antiferromagnetic calculation > for example I made a non-spinpolarized by setting equal numbers of up > and down electron but I was stoped with this error" afm needs input" I (and maybe all others WIEN users - nobody

[Wien] Freestanding Pb slab calculation

Bartosz Slomski -- Swiss Light Source, Paul Scherrer Institut WSLA/205 CH-5232 Villigen PSI, Switzerland Tel: +41 (0)56 310 5694 -- Physik-Institut, Universit?t Z?rich Winterthurerstr. 190 CH-8057 Zurich, Switzerland Tel: +41 (0)44 635 5824 -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Pb495_after_symmetry.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/8d2bb1fa/attachment.bat> -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Pbslab_34_34.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/8d2bb1fa/attachment-0001.bat>

[Wien] Fw: Re: problem in execution

- > ___ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://in.mc948.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/99b6296d/attachment.htm>

[Wien] ACML and gfortran strange segfaults.

ith best regards,Koroteev Victor > Junior researcher > NIIC SB RAS. > > P.S. I don't want to install ifort and mkl, because it costs much for > academics (and personal licenses don't suit). > -- -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/f126f81d/attachment.htm>

[Wien] Freestanding Pb slab calculation

The procedure is ok. But you should accept the changes of sgroup ! It will move the origin so that you have inversion symmetry. Am 08.09.2010 12:15, schrieb Bartosz Slomski: > Dear Mr Blaha, > > indeed my structure does not represent a surface along [111]. > I made a mistake using structgen/octave

[Wien] band structure with spin-orbital coupling

I do not know the problem either with the given info. line 184 is a write statement !?? You need to debug more yourself. Am 08.09.2010 12:20, schrieb archieve mail: > Dear Prof. Blaha, > > I have encountered a problem while plotting the band structure with > spin-orbital coupling > with command

[Wien] ACML and gfortran strange segfaults.

As I said before, line 53 must not be reached in normal execution (unless you specified some extra switch). I don't know what else I should suggest. Am 08.09.2010 13:35, schrieb Vit: > Dear Prof. Blaha, > At current version (just downloaded) line 53 is > dosold1=0.d0 > As far as I know gfortran

[Wien] Freestanding Pb slab calculation

ess "you know why you are doing it". > > A 6-layer slab has inversion symmetry and only 6 atoms/cell ! > It runs in a couple of minutes, not 19 h. > > -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Pbslab_34_34.stru

[Wien] ACML and gfortran strange segfaults.

ed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/eabe94e2/attachment.htm>

[Wien] Strange discontinuity for GGA calculations

A better FFT-mesh is necessary for all GGAs (and even more for meta-GGAs) AND highest precision calculations of lattice parameters (because the stupid code calculates the gradients/laplacian numerically (and not analytically from the Fourier expansion). For such high-precision results you have t

[Wien] Freestanding Pb slab calculation

Dear Mr Marks, thank you for the fast replay. I have general questions regarding your points. ad0) I will try several configurations. The main point is that between the slabs the charge density must be zero in order to avoid interaction between the surfaces. ad2) As fas as I understand the mi

[Wien] ACML and gfortran strange segfaults.

I'm not sure if I read the output of gdb correctly and if it is of any help. It complains about subroutine ados (line 53 ???, but this is a comment in my source ?? are you using the current version ??) and the statement "dosold1=0.d0". The latter is "problematic", because dosold1 is only real*8,

[Wien] Fortran compiler compilation problem

chem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> -----Inline Attachment Follows- >> >> >> ___ >> Wien mailing list >> Wien at >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/37c057bd/attachment-0001.htm>

[Wien] Fortran compiler compilation problem

/wien > > > > -Inline Attachment Follows- > > > ___ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/6779544d/attachment.htm>

[Wien] band structure with spin-orbital coupling

Hello Prof. Blaha, I think it may be due to the problem of disk. When I copy all files needed by spaghetti and execute the command, it works well. Thanks. Yonghong On 2010?09?08? 07:41, Peter Blaha wrote: > I do not know the problem either with the given info. > line 184 is a write statement !?

[Wien] ACML and gfortran strange segfaults.

Sometimes a SIGSEV error message appears at the wrong place -- often code has been overwritten so the place of the error is not where it really is. Have you tried turning on (for the relevant codes) more debugging options, e.g. -fbounds-check -g (check "man gfortran" and "man gcc") On Wed, Sep 8

[Wien] band structure with spin-orbital coupling

an you help me? Thank you very much. Regards, Yonghong -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100908/856f26c1/attachment.htm>

[Wien] AFM calculation

-- Forwarded message -- From: marziye foroughpour Date: Mon, Sep 6, 2010 at 9:46 PM Subject: Antiferromagnetic calculation To: Wien at zeus.theochem.tuwien.ac.at Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I'd like to know about the Anfinput, ?for