Re: [Wien] large deviation of atomic volume in BiNi compound

Dear Martin,  Thank you for your suggestions and reminding me of the work of  Stefaan.  I try again with this in mind.  Thanks Tomas  "Dear Tomas, at the moment I do not see something being obviously suspicious. Maybe the culprit is some structural phase transition invalidating the

Re: [Wien] passing env variables to lapw1 and 2

On Wed, 2015-11-11 at 08:59 +0100, Peter Blaha wrote: > I'm not sure, why you would not set this permanently in .bashrc. I wanted to be able to adjust the variables on per task/job basis (when running multiple cases in parallel). > Anyway, if ssh does not allow it on your system, you could

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

Re-reading the thread my guess is that (as usual) Peter was right from the start: Nobody tried before ... if symmetso is compatible with nmod=3 in inorb. Your difficulties indicate that it's not. One additional thing I can think of to check there is wether the direction of M in your case.inso

[Wien] Wrong result of XSPEC with high grid resolution

Dear Wien2k users, I want to reproduce the Mg K-edge X-ray absorption spectra shown in Prof. Blaha's slides as found here: http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Blaha_xas_eels.pdf I followed the userguide and the instructions from the slides: Set up a 2x2x2

Re: [Wien] segfault in mixer

On 11/11/2015 03:40 PM, Laurence Marks wrote: > There is some code inside mixer.F which reduces the number of PW's to > only those which are non-zero. With your clmval this is zero, so the > array kzz in setn probably has a size of (3,0) which is zero. A zero > size array will lead to a SIGSEGV, I

Re: [Wien] segfault in mixer

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/11/2015 04:04 PM, Zhu, Jianxin wrote: > I am curios. How come the value emin becomes so big? It is > automatically set, no. I think I set it when I was calculating a charge density (to get only the “valence” density). When I picked the

Re: [Wien] Slurm

And, at least in an interactive job, none of these work... Sigh. The man page of srun is also inconsistent with the actual srun used On Wed, Nov 11, 2015 at 7:08 AM, Laurence Marks wrote: > Thanks. Does it produce a one line/entry list? > > I found a variant that

Re: [Wien] segfault in mixer

I am curios. How come the value emin becomes so big? It is automatically set, no. Jianxin Sent from my BlackBerry 10 smartphone on the Verizon Wireless 4G LTE network. Original Message From: Elias Assmann Sent: Wednesday, November 11, 2015 8:53 AM To: A Mailing list for WIEN2k users Reply To:

Re: [Wien] Slurm

Thanks. Does it produce a one line/entry list? I found a variant that might also work (need to test) # Generate Machinefile for mpich such that hosts are in the same order as if run via srun srun -l /bin/hostname | sort -n | awk '{print $2}' > MACHINEFILE # Run using generated Machine file:

Re: [Wien] Slurm

On 11/11/2015 03:07 PM, Laurence Marks wrote: > And, at least in an interactive job, none of these work... > > Sigh. The man page of srun is also inconsistent with the actual srun > used Not sure if it will be better for your purposes, but what I use is scontrol show hostnames

Re: [Wien] segfault in mixer

Never had such a problem. Anything in case.outputm ? setn has not much to do with the actual clmsum/val file input, except when the number of PW is zero (check out clmval and clmsum and clmsum_old files, if the K-lists are ok.), as this fft array gets allocated with nkknew1 Otherwise more

Re: [Wien] segfault in mixer

On 11/11/2015 02:53 PM, Peter Blaha wrote: > Anything in case.outputm ? No warnings or errors. Apart from the size information I quoted, the only “suspicious” thing is the first line filename of case.inc: case.incup where case.incup is empty. But I checked other calculations and case.incup

Re: [Wien] segfault in mixer

I agree with Peter. A problem with SIGSEGV is that the line it indicates is often not where the problem actually is. My guess would be that there is something wrong with the struct format, and/or you have no PW's. For the later try grep -e PW case.clmval(up/dn) -A10 (change case etc) and see if

[Wien] segfault in mixer

Hi List, In a fairly large calculation (200 atoms) I am running I get a segfault in mixer: $ x mixer forrtl: severe (174): SIGSEGV, segmentation fault occurred Image RoutineLineSource mixer Unknown Unknown Unknown mixer

Re: [Wien] segfault in mixer

Aha! There is some code inside mixer.F which reduces the number of PW's to only those which are non-zero. With your clmval this is zero, so the array kzz in setn probably has a size of (3,0) which is zero. A zero size array will lead to a SIGSEGV, I suspect that ifort has decided that line 27 is

Re: [Wien] L'approximation MBJ

Bonjour, oui pourquoi pas. Neanmoins, il n'est pas sure que MBJ donne des resultats plus corrects que PBE. Il faut faire une recherche bibliographique. Cet article est peut-etre interessant: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103 F. Tran On Wed, 11 Nov 2015, Sameh noui