[Wien] Segfault in lapw1_mpi (SL_INIT)

2012-07-03 Thread Elias Assmann
Hello, When I execute lapw1_mpi, it dies on me immediately: $ ./lapw1_mpi w2k_dispatch_signal(): received: Segmentation fault Child id 0 SIGSEGV, contact developers --

[Wien] Joining mommat2_* files

2013-02-19 Thread Elias Assmann
+2 ${scratch}$case.mme_$i$updn ${scratch}$case.mme$updn endif ... end Thank you, Elias Assmann

[Wien] :WARN P(J,JATOM) almost zero

2012-12-18 Thread Elias Assmann
. Elias Assmann PS: I will of course give details about the calculation on demand, but right now I do not know what is relevant.

[Wien] :WARN P(J,JATOM) almost zero

2012-12-19 Thread Elias Assmann
, schrieb Elias Assmann: Hi, I got a lot of warnings :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3230 in a calculation. Can somebody tell me what it means? (And perhaps even if I need to worry about it?) The warning is given for some, but not all, of the Sr atoms

Re: [Wien] reg: wannier function

2013-05-02 Thread Elias Assmann
On 04/30/2013 04:14 PM, Swetarekha Ram wrote: I could understand, that I have to adjust the case.wplotin file. I have ran the SrVO3 compounds, And I have got the result. Now what I am trying for is the prototype structure, ABY3 type So this is also a perovskite? Here is the my

[Wien] ‘mixer’ crashes when forces too large

2013-05-24 Thread Elias Assmann
I had a problem with a calculation that ran peacefully for a while, but then crashed in ‘mixer’ with the error forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PCRoutineLine Source mixer

Re: [Wien] ‘mixer’ crashes when forces too large

2013-05-29 Thread Elias Assmann
Dear Laurence and Peter, Thank you for the suggestion of changing to TOT. It appears to work (I say appears because after 2 iterations I hit the dreaded QTL-B error, but still: progress!). Elias On 05/25/2013 08:37 AM, Peter Blaha wrote: I've never seen this before. Anyway, I

Re: [Wien] Problem in SO calculation

2013-05-29 Thread Elias Assmann
On 05/28/2013 05:32 PM, Peter Blaha wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. I think that the FAQ

Re: [Wien] wien2wannier error

2013-06-12 Thread Elias Assmann
Dear Wasim, On 06/12/2013 12:09 PM, wasim raja Mondal wrote: I have written wien2wannier mail. But I didnot get any reply. So It is surely not my place to dispense personal advice, but ... Maybe you should be a little more patient? You wrote me two e-mails *yesterday* to

Re: [Wien] wien2wannier error

2013-06-12 Thread Elias Assmann
Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win

Re: [Wien] wien2wannier error

2013-06-14 Thread Elias Assmann
On 06/13/2013 09:42 AM, Fecher, Gerhard wrote: Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for

[Wien] x kgen -fbz

2013-06-14 Thread Elias Assmann
On 06/13/2013 02:47 PM, Oleg Rubel wrote: I would suggest to explore 'x kgen -fbz' According to the UG: -fbz - runs kgen and generates a full mesh in the BZ Thank you for the suggestion. I have in fact thought had same idea, and this may well be in the next wien2wannier release. (In case it

Re: [Wien] wien2wannier error

2013-06-14 Thread Elias Assmann
On 06/12/2013 09:35 PM, wasim raja Mondal wrote: (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. Okay. There is a bug like that in write_win (where under some circumstances reading of

Re: [Wien] wien2wannier error

2013-06-14 Thread Elias Assmann
On 06/13/2013 07:31 AM, wasim raja Mondal wrote: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not

Re: [Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

2013-06-20 Thread Elias Assmann
On 06/10/2013 03:08 PM, Oleg Rubel wrote: The documentation says that you need *.xsf 3D electron density file as an input. According to the post (http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html) there is a way to save precalculated el. density via XCRYSDEN. Let me

Re: [Wien] Choice of Coulomb Energy

2013-06-20 Thread Elias Assmann
On 06/17/2013 03:53 PM, Laurence Marks wrote: N.B., personally I consider LDA+U to be relatively obsolete and would always use the on-site -eece as a more general method. You calibrate this via a reference, in my opinion. I do not have any experience with ‘-eece’ myself, so I am curious: isn't

Re: [Wien] The Wien2wannier

2013-06-24 Thread Elias Assmann
On 06/21/2013 10:59 PM, mourad boujnah wrote: - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. So do you have Wannier90 installed and in your $PATH? ___ Wien mailing list

Re: [Wien] Reg: wannier function

2013-07-12 Thread Elias Assmann
On 07/10/2013 05:54 AM, Swetarekha Ram wrote: But my first few line of the case.outputkgen looks like DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0 SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX NR. 3 SYMMETRY MATRIX NR. 4 100

Re: [Wien] Wien2Wannier with spin-orbit coupling

2013-08-26 Thread Elias Assmann
Dear Kyohn, I finally got a chance to look into your problem, and I can reproduce the behavior you describe. Without SO everything worked fine. With SO, the projection clearly went awry: The spreads were too large (~16 Ų vs ~4 Ų in the non-SO case), the centers were off, and the Wannier

Re: [Wien] ssh with password authentication

2013-08-26 Thread Elias Assmann
On 08/25/2013 01:03 PM, Yundi Quan wrote: Can WIEN2k use multiple nodes which do not share memory with each other and requires password to communicate? If you are talking about a situation where you are unable to use passwordless login like Peter suggested, there is a way to do it. It is

Re: [Wien] Reg: wannier

2013-09-03 Thread Elias Assmann
a more meaningful error message (compile with `-g´, debug print statements, ...). Elias Assmann ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

Re: [Wien] Reg: wannier

2013-09-04 Thread Elias Assmann
On 09/03/2013 02:28 PM, Swetarekha Ram wrote: Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in the irriducible Brillouin zone. Then I ran x lapw1 find_bands case -2 1 write_w2win case and then write_win In this point I got the error massage as before Did you execute

Re: [Wien] to change an atom in the unit cell

2013-09-18 Thread Elias Assmann
On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote: atom, (below is the .struct file), for creating the 2 vacancies i replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X= 0. Y=0.5000 Z=0.2500) That should work, but the ‘struct’ is a fixed-format file, so you have to

Re: [Wien] to change an atom in the unit cell

2013-09-18 Thread Elias Assmann
On 09/18/2013 02:14 PM, AJAY SINGH VERMA wrote: thank u for the reply, sir i had asked 1 more question to replace one of the Cu atom to Ga As u can see that in .struct file we have only one Cu atom left and if i change this, whole of the unit cell will contain no Cu atom. Ok, I misread what

[Wien] symmetso warns operation was not found in struct

2013-09-30 Thread Elias Assmann
Dear List, For a rhombohedral structure, I did `initso´ after converging a non-SO calculation. `symmetso´ complains (in the last section of `outsymmetso´): WARNING !! nsym found by symmetry differs from iord read in struct 12 4 Why does it say that? This would seem normal to

Re: [Wien] optic sum rules

2013-10-01 Thread Elias Assmann
On 10/01/2013 11:24 AM, ali ghafari wrote: Actually, I have repeated the calculations again. I see the spectra are almost same for 2000 and 3000 kpoints but still there is a significant change in the spectra for 9 kpoints. As Xavier indicated in his PS, it almost certainly means that

Re: [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization

2013-10-11 Thread Elias Assmann
On 10/09/2013 06:03 PM, Gavin Abo wrote: I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH might have been set to the root directory were user permission problems can occur instead of the current directory ./

[Wien] Why does ‘save_lapw’ save ‘vsp’ but not ‘vns’?

2013-10-11 Thread Elias Assmann
Hi List, The ‘save_lapw’ script saves the spherical part of the potential (‘case.vsp’), but not the aspherical part (‘case.vns’). The user guide mentions [‘restore_lapw’, 5.2.2] that after restoring, you should run a ‘x lapw0’ to recreate the potential before running ‘x lapw1’. I wonder,

Re: [Wien] ‘lapw2 -so’ hangs

2013-11-07 Thread Elias Assmann
Dear Peter, On 11/07/2013 09:50 AM, Peter Blaha wrote: energysoup and energysodn should be the same. They are, up to a small difference in the header. (case.energyup/dn could be larger because in lapw1 you may have a larger E-window (more eigenvalues) than in case.inso What puzzled me was

Re: [Wien] ‘lapw2 -so’ hangs

2013-11-11 Thread Elias Assmann
Dear Peter, I have tried to narrow things down a bit. The subroutine ‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a code snippet: 498 4 K=K+1 499if(iloop0.ne.0) KPP(ILOOP0)=K 500 !para begin 501 ! testing 502 ! write(*,*)'reading

Re: [Wien] ‘lapw2 -so’ hangs

2013-11-12 Thread Elias Assmann
Hi, Regarding my original problem, it has disappeared upon another “lapw0; lapw1; lapwso” cycle, only this time I first did a ‘clean’. I guess something must have been left in an inconsistent state from previous calculations in that directory, and ‘clean’ removed the offending file.

Re: [Wien] Large magnetic moment in LaCoO3 compound in Low Spin state

2013-11-13 Thread Elias Assmann
On 11/13/2013 11:29 AM, saurabh singh wrote: :MMI002: MAGNETIC MOMENT IN SPHERE 2=1.0879. It is well known that this compound shows zero moment in ground state for Low Spin. Why this is showing non zero moment. One thing to keep in mind is that you can often stabilize different

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

2014-01-08 Thread Elias Assmann
On 01/08/2014 01:20 AM, Oleg Rubel wrote: I wonder if anybody can reproduce this error? I can. I used only MPI-parallelism: $ cat .machines 1: localhost localhost $ x lapw1 -up -p w2k_dispatch_signal(): received: Segmentation fault $ cat uplapw1.error ** Error in Parallel LAPW1 ** LAPW1

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

2014-01-08 Thread Elias Assmann
-in part of) ‘join_vectorfiles’ and wrap that with f2py … Elias !!! wien2wannier/util/vec2ascii.f90 !!! !!!Translates WIEN2k vector files to plain text. Based on !!!join_vectorfiles. !!! !!!Usage: vec2ascii [-up/-dn] [-c] case numberofparallelfiles !!! !!! Copyright 2013 Elias

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

2014-01-09 Thread Elias Assmann
!!! !!!Collection of routines for the programs in util/ and woptic/ !!! !!! Copyright 2010-2012 Philipp Wissgott !!! Copyright 2013 Elias Assmann !--- Constants mathematical and configurational --- module const use iso_fortran_env, only: int32 implicit none

[Wien] wien2wannier release 1.0-beta

2014-02-13 Thread Elias Assmann
handling of k-points for various lattice types * wien2wannier may now be used under the terms of the GNU GPL Please see the file ‘NEWS’ in the distribution for more information. -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized Wannier functions from linearized augmented

[Wien] error in mixer upon changed k-points

2014-03-14 Thread Elias Assmann
removed ‘*.clm*_old’, it seems to run fine. This is WIEN2k_13.1 compiled with gfortran. Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien

[Wien] wien2wannier release 1.0-beta2

2014-03-18 Thread Elias Assmann
Dear wien2wannier users, A minor update of the package is available at http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/ It fixes a couple of bugs that have turned up in the 1.0-beta release. -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized

[Wien] leaking core charge and ‘.lcore’

2014-04-03 Thread Elias Assmann
or warnings; ‘lcore’ and ‘dstart -lcore’ were executed at every step. The band structure looks reasonable as well. What does this lcore stuff imply for my calculation? Should I consider the results suspect? Thanks, Elias -- Elias Assmann Institute of Solid State Physics Vienna

Re: [Wien] leaking core charge and ‘.lcore’

2014-04-04 Thread Elias Assmann
to the interaction with O. Okay, good to know. Many thanks, Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] [wien2wannier] wplot error

2014-05-12 Thread Elias Assmann
Dear Kefeng, On 05/09/2014 10:27 PM, Kefeng Wang wrote: I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and Wannier90 1.2. Everything went well until the command ‘x wplot –wf –m” failed. The error message is “forrtl: severe (59): list-directed I/O syntax error, unit -5, file

Re: [Wien] [wien2wannier] wplot error

2014-05-12 Thread Elias Assmann
On 05/09/2014 10:27 PM, Kefeng Wang wrote: Dear All, I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and Wannier90 1.2. Everything went well until the command ‘x wplot –wf –m” failed. The error message is “forrtl: severe (59): list-directed I/O syntax error, unit -5, file

[Wien] wien2wannier 1.0-β3

2014-05-15 Thread Elias Assmann
this program, you should definitely upgrade. -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier

[Wien] wien2wannier version 1.0-β4

2014-07-01 Thread Elias Assmann
Dear wien2wannier Users! A new version of the package is available at http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/. This is a minor update that fixes a few bugs, including one in ‘wplot2xsf’ that caused it to crash. -- Elias Assmann (TU Wien

Re: [Wien] specific DOS plots

2014-07-17 Thread Elias Assmann
script, e.g. perl -lne '@x = split; $sum=0; $sum+=$_ for @x[1,2,3]; print join(qq(\t), $x[0], $sum)' or … -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien

Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

2014-07-21 Thread Elias Assmann
. Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

2014-07-24 Thread Elias Assmann
for the corresponding bulk structure) and try to learn from that … -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Problem about the optic calculation

2014-08-15 Thread Elias Assmann
( 0 MB) forrtl: severe (24): end-of-file during read, unit 4, file /home/lapw/fccNi.weightup You need to run ‘x lapw2 -fermi’ to get the ‘weight’ files. -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms

Re: [Wien] wien2wannier with wien2k.14.1

2014-09-24 Thread Elias Assmann
On 09/24/2014 03:32 AM, Zhu, Jianxin wrote: Sorry for disturbing you this afternoon. It is for me to apologize for inflicting this problem on you (and on other wien2wannier users, I fear) through my choice to use UTF-8 characters in some wien2wannier messages. I chose to use those

Re: [Wien] DMFT

2014-10-13 Thread Elias Assmann
Hi Pablo, On 10/13/2014 03:55 AM, delamora wrote: I want to include the DMFT into the calculations and apparently wannier90 does this type of calculations, but I cannot see how to do them. The wannier90 user-guide does not even mention DMFT. Is there a guide for these type

Re: [Wien] DMFT

2014-10-14 Thread Elias Assmann
On 10/13/2014 02:46 PM, delamora wrote: I was confused because, in the Introduction to optical properties with WIEN2k in the independent particle approximation (E. Assmann)) I guess you are referring to the “correlated electrons” slides from the WIEN2013 workshop,

[Wien] wien2wannier and gfortran for complex cases

2014-10-24 Thread Elias Assmann
worked fine in my tests. Currently I do not know what causes this problem and would appreciate any feedback. I apologize for the inconvenience to gfortran users and will post back here if there are any new developments. -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized Wannier

[Wien] wien2wannier for non-spinpolarized SOC cases

2014-10-24 Thread Elias Assmann
$ cp CASE.eig CASE.eigup $ cp CASE.eig CASE.eigdn $ x wannier90 -so -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier

Re: [Wien] Some questions about the vec2ascii program

2014-10-25 Thread Elias Assmann
, you can try “reversing” the input code … -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] Some questions about the vec2ascii program

2014-10-26 Thread Elias Assmann
On 10/25/2014 09:42 PM, Majid Yazdani wrote: If one would like to shift up the unoccupied eigenvalues by a constant for a specific test, one would change the case.vector_* files. If seems that for this purpose, it is better to do it by case.energy_* files. But, case.energy will not be read by

Re: [Wien] (no subject)

2014-10-29 Thread Elias Assmann
On 10/28/2014 10:24 AM, Kevin Jorissen wrote: 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 14.2 actually ;-P ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] wien2wannier and gfortran for complex cases

2014-11-03 Thread Elias Assmann
4.8.2. Elias PS: Should this be considered a bug in gfortran? I am wondering if I should submit a bug report. -- Elias Assmann (TU Wien) Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://www.ifp.tuwien.ac.at/forschung

Re: [Wien] wien2wannier interface

2015-03-16 Thread Elias Assmann
On 03/12/2015 03:14 PM, wasim raja Mondal wrote: Going through the script, I found it is related with case. Sorry, but I do not understand that. Which script, precisely? What is “case”, the Wien2k “case name”, or character case (big/little)? Thanks, Elias PS: For

Re: [Wien] wien2wannier interface

2015-03-17 Thread Elias Assmann
On 03/17/2015 09:58 AM, Kyohn Ahn wrote: Maybe I can share my experiences. I'm a user of v0.96. Thank you for the report. The problem is most likely related to ‘xsfAll.sh’ looking for a string “_N” in the filename, where N is a number. I believe this is already fixed in the new version,

Re: [Wien] wien2wannier interface

2015-03-09 Thread Elias Assmann
Hi Wasim, Of course it is possible to produce plots (in psink+psiarg but also xsf format) using pre-1.0 wien2wannier (the last version was 0.97). If the problem is really the conversion to xsf, you should also be able to use the wplot2xsf script from the new wien2wannier version to do this

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
On 03/10/2015 10:09 AM, wasim raja Mondal wrote: *xsfAll.sh subdir_final* If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer part of that. The new version of wplot2xsf can convert all your plots in one step. ___ Wien mailing

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
On 03/11/2015 07:24 AM, wasim raja Mondal wrote: wplot2xsf.py subdir_final 2 o.out I think wplot2xsf.py is still the pre-1.0 incarnation of wplot2xsf_lapw (as it is known in the new Wien2k distribution). Two suggestions if you want to use the new version now: * Remove the old wien2wannier

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
Glad you could solve the problem. Could you clarify what happened? If a bug like this exists in the current version of wplot2xsf, I would like to fix it. Elias On 03/11/2015 09:33 AM, wasim raja Mondal wrote: Hi Kyhon, Just now I have solved the issue this way.

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
(or the wien2wanner user's guide) should really answer. Please look at that again, and if it does not become clear, get back to me and tell me what you intend “V 2” to mean. Elias what I have to give for SrVO3? Regards wasim On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm

Re: [Wien] wien2wannier interface

2015-03-10 Thread Elias Assmann
, it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must be given what I have to give for SrVO3? Regards wasim On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com mailto:elias.assm...@gmail.com wrote: Hi Wasim

Re: [Wien] initial projections with spin-orbit coupling for wien2wannier?

2015-05-08 Thread Elias Assmann
On 05/07/2015 04:25 PM, Xu Wenhu wrote: --- !!! Dummy `projections' block for guiding centers !!! ! guiding_centres = .true. begin projections 1:s 1:s ... end projections

Re: [Wien] (no subject)

2015-05-05 Thread Elias Assmann
Hi, I am a bit late to this thread, but I wanted to point to this earlier post where I had the same problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html I /think/ I found that the error happened with gfortran but not ifort (which might help explain how the

Re: [Wien] initial projections with spin-orbit coupling for wien2wannier?

2015-05-07 Thread Elias Assmann
as many initial projections. Normally, they will just be repeated. -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier

Re: [Wien] LDA-U error for SrVO3 during orb

2015-06-05 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Soumen, On 06/05/2015 09:40 AM, Soumen Bag wrote: This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. You might try giving a little more information … (Error message? .inorb? .indm?) As a wild

[Wien] Kinetic Energy for a subset of bands

2015-06-19 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello, As explained in the UG, one can get the total Kohn-Sham kinetic energy T_S using the KCX switch of lapw0. Is it also possible to get the KS kinetic energy corresponding to a subset of bands (or an energy range)? (To be precise, the kinetic

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/27/2015 10:31 AM, Yue-Wen Fang wrote: > BTW, the band structure (subdir.spaghetti_ene) was written. This is from Wien2k's ‘spaghetti’ rather than Wannier90. > $ ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine > the

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann
e complex hopping amplitude H_ij(R): Rx Ry Rz i j Re Im I usually just use ‘grep’ to filter out specific hoppings, e.g. $ grep case_hr.dat -e '^ +0 +0 +0' for the local terms, or $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 ' for the diagonal (i=j) terms. -- Elia

Re: [Wien] x w2w in wien2wannier

2015-10-27 Thread Elias Assmann
ye if that is the whole difference, but at least they are much too narrow.) I do not know how that would happen. Did you apply any post-processing? Choose different units in Wannier90? Do your projections pass the other usual tests (spreads, H(R))? Otherwise, they might just be wrong. -- Elia

Re: [Wien] x w2w error in WIEN2k.14

2015-10-27 Thread Elias Assmann
n use the attached version of write_win_backend.f (just save to SRC_trig/; make write_win_backend; cp write_win_backend ..). I *think* it should work as a drop-in replacement without breaking anything. -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tu

Re: [Wien] x w2w in wien2wannier

2015-10-27 Thread Elias Assmann
cated by the change of WF centre? This is probably okay due to periodic repetition of the unit cell. Wannier90 can be a bit unpredictable in that regard. -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https:/

Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/29/2015 05:46 AM, Yue-Wen Fang wrote: > My question is how to find the band index in the interested energy > windows in a faster way*?* Did you try `findbands´ (which is also called by `init_w2w´)? That would be the ``standard´´ way in

Re: [Wien] x w2w error in WIEN2k.14

2015-10-29 Thread Elias Assmann
rojections, 7 > 6". How can I add more bands to projections? “Too many projections” means nproj > nbands; this is not possible. To have nproj < nbands (disentanglement), simply select more bands in the first step of ‘write_inwf’. -- Elias Assmann Institute of Theo

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

2015-11-10 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/10/2015 03:49 PM, Luis Ogando wrote: > What about to include them in the job submission script ? The trouble with this is when processes on other nodes are started with ssh. Then, the environment is not passed on (and the OP says the option to

Re: [Wien] segfault in mixer

2015-11-11 Thread Elias Assmann
for the help! Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeu

Re: [Wien] segfault in mixer

2015-11-11 Thread Elias Assmann
-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

2015-11-11 Thread Elias Assmann
ow hostnames $SLURM_NODELIST -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwie

Re: [Wien] segfault in mixer

2015-11-11 Thread Elias Assmann
‘x nn’ is fine, in fact, the whole SCF cycle is fine up to mixer. I checked all files in the directory for NaN's, there are none. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description: O

[Wien] segfault in mixer

2015-11-11 Thread Elias Assmann
1.00 PW and CLM-scaling factors 8 idum, HISTORY The error keeps happening even after I removed case.broyd*. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description

Re: [Wien] lapw0_mpi compilation problem

2015-11-16 Thread Elias Assmann
re trying to compile Wien2k with Intel MPI. I think they should both be the same, i.e., you should compile / get a version of FFTW for Intel MPI or use Open MPI also for Wien2k. HTH, Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.

[Wien] prima.py v0.3.0 — Colorful band structures with Wien2k

2015-11-16 Thread Elias Assmann
/v0.3.0) Happy plotting! -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz <https://itp.tugraz.at/> ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinf

Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/30/2015 03:40 AM, Yue-Wen Fang wrote: > Step 1. write_inwplot > > Step 2. x wplot -wf 1 -up > > Step 3. x wplot -wf 1 -dn > > According to the User guide, these three commands should create > case*.psink and case*.psiarg " files, but I

[Wien] RMTs changing on their own?

2015-11-02 Thread Elias Assmann
‘mixer’ without a more explicit message. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien

Re: [Wien] RMTs changing on their own?

2015-11-03 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/02/2015 05:04 PM, Peter Blaha wrote: > if ($icycle == 1 && $itestdis < 10 && "$itestmem" == "0" && > $?firstcheck) then echo 0.2 >.pratt unset firstcheck rm *.broy* if > ($testmsr == 'MSR') cp $file.struct_old $file.struct <---comment

Re: [Wien] x w2w error in WIEN2k.14

2015-10-30 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/30/2015 12:04 PM, Yue-Wen Fang wrote: > + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44 > NON-ORTHOGONAL AXES Well, that tells you what happened: ‘wplot’ thinks the axes you specified are not orthogonal, but you asked it to check the

[Wien] runsp -it: lapw1 called thrice?

2015-10-30 Thread Elias Assmann
0:35 > (x) lapw2 -up -p -c -orb 00:00:45 > (x) sumpara -up -d 00:00:33 > (x) lapw2 -dn -p -c -orb 00:00:45 > (x) sumpara -dn -d 00:00:40 > (x) lapwdm -up -p -c 00:00:01 > (x) sumpara -up -d 00:00:40 > (x) lapwdm -dn -p -c 00:00:01 > (x) sumpara -dn -d 00

Re: [Wien] runsp -it: lapw1 called thrice?

2015-10-30 Thread Elias Assmann
I had never noticed the behavior before. I guess this also explains why I sometimes see ‘-it -up; -up; -dn’, and sometimes ‘-it -up; -it -dn; -dn’. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ signature.asc D

Re: [Wien] RMTs changing on their own?

2015-11-04 Thread Elias Assmann
first BVS value is between 1.4 and 2.2 for O, deviations for other species are rather smaller). > Good luck. Thanks, and thank you for your tips. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.

Re: [Wien] berryPI

2015-10-16 Thread Elias Assmann
apw -eece" looks similar to "runsp_lapw -orb". “Onsite hybrid”/EECE is quite a different beast than “full hybrid”, and I believe it should pose no problems to w2w/BerryPI. Just run lapw1 with the appropriate switches (‘-orb’?). Elias - -- Elias Assmann

Re: [Wien] berryPI

2015-10-20 Thread Elias Assmann
hf calculation. That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’ or, failing that, ‘$file.scf2$updn’. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ _

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

2015-10-12 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/08/2015 07:34 PM, prasenjit roy wrote: > I want to obtain the total number of electron in the unit cell, by > summing over the total charge density within that unitcell and then > match that number to the "atomic numbers times the respective >

Re: [Wien] berryPI code

2015-09-09 Thread Elias Assmann
sion of the code are you using? Can you post the output of grep Id: SRC_w2w/{almgen.F,l2mmn.f,main.f} -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves <http://www.ifp.tuwien.ac.at/forschung/arbeitsgru

Re: [Wien] Serial installation of WIENNCM package: we need guru!

2015-09-11 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/11/2015 11:53 AM, Lyudmila Dobysheva wrote: > # Routines which can be compiled unmodified OBJS1 = module.o > errclr.o ... # Routines which may require preprocessing before > compiling PREOBJS = module.o OBJS = $(PREOBJS) $(OBJS1) A little

Re: [Wien] Serial installation of WIENNCM package: we need guru!

2015-09-11 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/11/2015 12:48 PM, Laurence Marks wrote: > I remember that gfortran & ifort are different on this. Ifort does > not care if XYZ.o is present twice in the list of files to link, > gfortran does. The Makefile needs editing -- I am a Makefile >

Re: [Wien] time difference among nodes

2015-09-29 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/28/2015 01:58 PM, Luis Ogando wrote: > The problem is solved ! The solution was one suggested by Lyudmila > Dobysheva : reboot the nodes. We will never know the origin of the > problem, but, honestly, I do not care ! Good to hear that! So,

Re: [Wien] berryPI code

2015-09-09 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/09/2015 06:22 PM, nilofar hadaeghi wrote: > I really thank You. I will try to find these lines in the source > code of w2w but any further help would be desirable. BerryPI > Version 1.2 Python version: 2.7.3 Numpy version: 1.6.2 At least on

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