[Wien] Error in Parallel HF

Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid calculation for CeO2 (cause i did not find an accurate band gap with mBJ functional). When i did my calculation follow the user guide for B3LYP or B3PW91 option. I always got this error when start hf -model -p (** Error in Parallel

[Wien] Error - Fermi level was not found for doping

Dear Users,After successful attempt of electronic, optical and magnetic properties, I tried to run Boltztrap calculation.In an alloyed compound with different doping level concentrations, I encountered below error. "Error - Fermi level was not found for doping" Please suggest me:What does it

Re: [Wien] error in vorb continues...

etreff: Re: [Wien] error in vorb continues... Dear Gerhard, I have done 0% reduction during a normal SCF run, while have done 6% reduction during volume optimization run. No, I have not received any other error files other than uporb.error. with regards, On Thu, Jul 6, 2017

Re: [Wien] error in vorb continues...

What about L2NTV_V.outputorbup, any problematic messages seen in it similar to "Conflict in atom orb. number" [1]? [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07531.html On 7/6/2017 8:46 AM, shamik chakrabarti wrote: Dear Gerhard, I have done 0%

Re: [Wien] error in vorb continues...

2ETEST: .02855000 CTEST: .000366 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 0 1 > in cycle 13ETEST: .0095 CTEST: .40 > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END &

Re: [Wien] error in vorb continues...

c.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>> 代表 Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>> 发送时间: 2017年7月6日 6:06 收件人:

Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7

件人: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> 代表 Fecher, Gerhard <fec...@uni-mainz.de> 发送时间: 2017年7月6日 6:06 收件人: A Mailing list for WIEN2k users 主题: Re: [Wien] error in vorb continues... Does the error appear only during optimization or already in a regular scf cycle ? Is your structure correct ? (

Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 刘 洋 [ly@hotmail.com] Gesendet: Donnerstag, 6. Juli 2017 06:35 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7 Dear Everyone, During installing WIEN2k_16.1, I saw a few

Re: [Wien] error in vorb continues...

87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Donnerstag, 6. Juli 2017 07:10 An: A Mailing list for WIEN2k users Betreff: [Wien] error in vorb continues... Dear wien2k users,

[Wien] error in vorb continues...

Dear wien2k users, I am sending this mail again because my earlier mail requires moderators approval to get posted. I have tried to run volume optimization of a 56 atomic system using GGA+U approach. I have applied U to V (4 atoms) & Ni (8 atoms). However, it is failed to run

Re: [Wien] error in vorb

I still don't see any information that can help pinpoint what went wrong. So you have to keep looking. You say "x orb -up/-dn...it is running without any error". If that's true, I don't think you should be getting that error during the scf unless perhaps you didn't run those commands on the

Re: [Wien] error in vorb

I'm not seeing anything that is noticeably problematic with your case.indmc and case.inorb files. They seem fine. The "error in vorb" is not informative enough. So you need to check yourself for further hints of the problem. [

[Wien] Error in -eece calculation

Dear wien2k users, I have tried to run -eece for a spinel cubic material. But in the first cycle itself one error appears as; error: command /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw0 lapw0.def failed > lapw0 -eece (18:43:55) 1.099u 0.065s 0:01.17 98.2% 0+0k

Re: [Wien] Error with NMR calculation

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] im Auftrag von >> kari

Re: [Wien] Error with NMR calculation

e [physique.kar...@gmail.com <mailto:physique.kar...@gmail.com> <mailto:physique.kar...@gmail.com <mailto:physique.kar...@gmail.com>>] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users B

Re: [Wien] Error with NMR calculation

__ >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von >> karima Physique [physique.kar...@gmail.com >> <mailto:physique.kar...@gmail.com

Re: [Wien] Error with NMR calculation

com <mailto:physique.kar...@gmail.com>] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users Betreff: [Wien] Error with NMR calculation I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -metal for NMR calculation of a diamagneti

Re: [Wien] Error with NMR calculation

_ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Gesendet: Montag, 15. Mai 2017 00:31 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error with NMR calculation > > I launched the fo

Re: [Wien] Error with NMR calculation

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima Physique [physique.kar...@gmail.com] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users Betreff: [Wien] Error with NMR calculation I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -meta

[Wien] Error with NMR calculation

I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -metal for NMR calculation of a diamagnetic material (metal) And I got the following error; EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green -scratch ./ -noco-metal forrtl:

Re: [Wien] Error with lapw2 -qtl

quot; > > On Saturday 2017-04-22 02:38, karima Physique wrote: > > Date: Sat, 22 Apr 2017 02:38:36 >> From: karima Physique <physique.kar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list

Re: [Wien] Error with lapw2 -qtl

ling list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Error with lapw2 -qtl Dear wien2k users; I had this error when executing the following command (x lapw2 -qtl -up -hf -p -redklist) for

[Wien] Error with lapw2 -qtl

Dear wien2k users; I had this error when executing the following command (x lapw2 -qtl -up -hf -p -redklist) for calculating dos with hybrid funcional: The error: scp: /HFvectorup_1: No such file or directory scp: /HFvectorup_2: No such file or directory scp: /HFvectorup_3: No such file or

Re: [Wien] Error while making super cell

Probably "normal" behavior. sgroup has found a particular symmetry for your supercell with the replaced atom and msot likely you should accept the struct file coming from sgroup. Am 14.04.2017 um 12:11 schrieb GM RAI: Dear Wien2k user, Kindly guide to overcome below error, during super cell

[Wien] Error while making super cell

Dear Wien2k user, Kindly guide to overcome below error, during super cell of CoNiTi. I want to doped 25% Co with Ni. I set 1x1x4 and replace one atom of Ni out of 4. Regards warning: !!! Number of inequivalent atoms has changed. !!! Old value= 8 New value= 5 warning: !!! Bravais lattice has

Re: [Wien] Error while using mBJ in version Wien2k 14.2

The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ). In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script. The updates page [1] shows that init_mbj_lapw was updated in WIEN2k 16.1.

Re: [Wien] Error while using mBJ in version Wien2k 14.2

In Wien2k_14.2 version The following procedure sets automatically mBJ calculation: save your pbe/lda scf calculation and then follow below steps: 1. init_mbj_lapw 2. run_lapw -p -i 1 -NI 3. save_lapw -d "name_of_yr_DIR" 4. init_mbj_lapw 5. select option:0/1/2/3 as you want. edit case.inm and

[Wien] Error while using mBJ in version Wien2k 14.2

Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies

Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier

Dear Mr. Elias Assmann I confirmed with your suggested interactive test that my version of c - shell does not support -s. As you recommended, I've now upgraded to tcsh and successfully run x wannier90 -so for GaAs. Problem fixed. Thank you very much for your help! best regards, Dara Goldar

Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier

On 12/04/2016 03:01 PM, Dara Goldar wrote: > With the following command, I get some information on the version of > c-shell I am running: > > dpkg -l csh > > > ||/ Name Version Description >

Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier

Dear Mr. Elias Assmann Thank you for your quick reply. I gave you incorrect information on the operative system I am running, it is not linux but Ubuntu. Sorry about that. With the following command, I get some information on the version of c-shell I am running: dpkg -l csh ||/ Name

Re: [Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier

Dear Dara Golda, On 12/04/2016 12:29 PM, Dara Goldar wrote: > I am trying to run wien2wannier on a spin-orbit GaAs - case, but > experiencing problems when running *x wannier90 - so*. > > … (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit > I have however confirmed

[Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier

Dear win2k-team, I am trying to run wien2wannier on a spin-orbit GaAs - case, but experiencing problems when running *x wannier90 - so*. *Some information that may be helpful:*- I am running wien2k version 14.2 on a machine of type model: HP EliteBook 8470 architecture: x86_64, intel i7

Re: [Wien] Error in LAPW2DM with GGA+U and SOC

You did not run initso properly (with spin-polarization). You must accept the suggested modifications. A spin-polarized calc with SO cannot have 48 symmetry operations. Am 09.10.2016 um 03:06 schrieb Wen Fong Goh: Hi, when I do runsp_lapw -orb -so -cc 0.01, I got an error message in

Re: [Wien] error in SCF calculation

an...@iiserb.ac.in> > Date: Fri, Sep 23, 2016 at 11:02 PM > Subject: Re: [Wien] error in SCF calculation > To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > > > In the *seq-err.txt *file one line number 30 get printed with some > warning message

Re: [Wien] error in SCF calculation

Please send the case.scfm. That it did not exist does not say anything, as with buffered_io the file is only written when the output that would be written to that file has exceeded the buffer size for io that is being used. Did a line number for the fault get printed? I suspect that this is a

Re: [Wien] error in SCF calculation

Hello Sir, I tried with -C option it did not give any further information . The problem still persist but it gave me case.scfm file now. Kind Regards, Paresh On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks wrote: > Two things: > > a) Attach the struct files (e.g.

Re: [Wien] error in SCF calculation

Please put -C into the compile options and recompile mixer. It should give you the subroutines and line numbers where the segmentation fault occurs. If it does not create any case.scfm, the problem should be very early. Am 23.09.2016 um 17:07 schrieb Paresh Chandra Rout: It also says

Re: [Wien] error in SCF calculation

It also says "Segmentation fault (core dumped)" just before the error and Yes I commented out the W2kinit call. But it did not generate case.scfm files. Shall I send the lapack path that I have provided in my .bashrc files ? Or If any other information you need I can provide to detect the

Re: [Wien] error in SCF calculation

Does the error have any other information, or is it exactly the same. Did you comment out the W2kinit call as I asked? I suspect that there is something wrong with the lapack calls on your HPC system, but I don't have enough information to say -- I am guessing. On Fri, Sep 23, 2016 at 9:44 AM,

Re: [Wien] error in SCF calculation

Hello Sir, I recompiled through new SRC.mixer as per your suggestion but getting the same error. I also noticed one thing in that It does not generate case.scfm file during the calculation. Could that be a problem ? The error occurs only in wien2k which has installed in the HPC . But, when I

Re: [Wien] error in SCF calculation

That will work. Afterwards change the compile options back but don't Recompile. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] error in SCF calculation

Hello Sir, Would you please tell me how to compile *only mixe*r with the compilation options removing -assume buffered_io . Shall I remove it from compilation options while doing ./siteconfig_lapw and then only compile mixer ? Kind Regards Paresh On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra

Re: [Wien] error in SCF calculation

Thank you very much. I will go through your suggestions and let you know . On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks wrote: > I used your BFO file (some comments later) with the same > anti-ferromagnetic starting point. I can get essentially the same :DIS >

Re: [Wien] error in SCF calculation

I used your BFO file (some comments later) with the same anti-ferromagnetic starting point. I can get essentially the same :DIS values as you have, but I do not get an error. Suggestions: 1) Download SRC_mixer from the main Wien2k web page. There might be a bug that has already been fixed. 2)

Re: [Wien] error in SCF calculation

Hello Sir, Here I have attached my case.struct files. On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But > to check for the actual error I had started from the beginning again.

Re: [Wien] error in SCF calculation

Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But to check for the actual error I had started from the beginning again. Here, I faced the problem. These calculation were done successfully before. Suddenly, I start facing the problem. I also checked case.clmvalup/dn but

Re: [Wien] error in SCF calculation

Two things: a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct) b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may be too large for the mailing list). c) In SRC_mixer, do cp mixer.F mixer.F_hold then edit mixer.F and put an "!" at the beginning of the line

Re: [Wien] error in SCF calculation

Unfortunately it is not possible to work this out using what you sent. Please do 1) cat *.error If any of the files except mixer.error contain information, that means that the error occurred there. You will have to analyze what went wrong. 2) Recompile mixer with -traceback (for ifort) added. I

[Wien] error in SCF calculation

Dear w2k users and developers, I am facing an error as follows error: command WIEN2k_14.2_TGZ/mixer mixer.def failed > stop error I did not encounter this error before. All my calculation was running fine with this version of wien2k . I tried to run single point calculation on three

[Wien] Error in LAPW1

Dear all, I am facing an error while running calculation just after LAPW0 . I tried to solve the error but couldn't do it. Any help would be highly appreciated . The error message is as follows. ** LAPW1 crashed! 1.644u 8.634s 12:10.23 1.4% 0+0k 16072+352io 66pf+0w error: command

Re: [Wien] Error in dstart

Your RMT values are far too small. This is a completely wrong structure. a) It is not Mo2C, but your stoichiometry is 3:1 ! b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are possible. On 09/01/2016 07:54 AM, Shakeel Khandy wrote: Dear Sir, The structure File of Mo2C is

Re: [Wien] Error in dstart

Dear Sir, The structure File of Mo2C is mentioned below Title H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc MODE OF CALC=RELA unit=ang 5.692500 5.692500 8.960102 90.00 90.00120.00 ATOM -1: X=0.3000 Y=0.6000 Z=0.2500 MULT= 6 ISPLIT= 8 -1:

Re: [Wien] Error in dstart

Hi Check the struct file, it's likely to be wrong. On Wed, Aug 31, 2016 at 1:43 PM, Lyudmila Dobysheva wrote: > 31.08.2016 10:24, Shakeel Khandy wrote: > >> While initilizing Mo2C structure in 194 spacegroup, i got the following >> error >> At line 132 of file init.F (unit =

Re: [Wien] Error in dstart

31.08.2016 10:24, Shakeel Khandy wrote: While initilizing Mo2C structure in 194 spacegroup, i got the following error At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp') Fortran runtime error: End of file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > When i checked the case.ino, it was

[Wien] Error in dstart

Dear Wien2k Users, Please help me to sort out the propblem. While initilizing Mo2C structure in 194 spacegroup, i got the following error At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp') Fortran runtime error: End of file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w When i checked the

[Wien] error in the optimization process

Dear wien2k users, I am using the ZnO hexagonal struct file whose lattice parameter are H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 3.25 3.25 5.2 90.00 90.00120.00 ATOM -1: X=0. Y=0.6667 Z=0. MULT= 2 ISPLIT= 4 ATOM -1:X=

Re: [Wien] Error in initialising GGA+U

Where in the calculation did the stop message (stop error?) occur? After orb like in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html If you search the mailing list archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html ],

Re: [Wien] Error in initialising GGA+U

Do you have an inversion center in your space group? If yes, you should use a case.indmc file and not case.indm. Cheers Xavier Le 04/08/2016 à 06:36, Shakeel Khandy a écrit : Dear Xavier I tried as you suggested, but only case.inorb got created and next it showed again the same message. Then

Re: [Wien] Error in initialising GGA+U

Dear Xavier I tried as you suggested, but only case.inorb got created and next it showed again the same message. Then i manually created the case.indm file, the scf runs only a single cycle . Thereafter showing a Stop message Thanks On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <

Re: [Wien] Error in initialising GGA+U

Dear Shakeel You must create two files when initializing a GGA+U (or LDA+U) calculation, i.e. case.inorb and case.indm (or case.indmc if no inversion center in the space group). Normally when you start such a calculation from the w2web interface, the interface open a template file to allow

[Wien] Error in initialising GGA+U

Dear Users, I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle i initialised for GG+ U, But it showed an error message as Can't read file FeVTiAl_u.indmc. Only *FeVTiAl.inorb* file is created and then .indm is missing Please help me to sort out this With Kind Regards

Re: [Wien] error in x wplot

On 08/01/2016 12:34 PM, Ravi Kashikar wrote: > Hi Elias > > Now I Have tried with w90chk2chk.x utility, its creating case.chk.fmt. > error is repeating. After x Wannier90 execution. I used *w90chk2chk.x*, > then *write_inwplot* and *x wplot -wf 1*. which is printing the error, as w90chk2chk.x

Re: [Wien] error in x wplot

Dear Ravi, I am copying the Wien2k mailing list for the potential benefit of other users. On 07/20/2016 12:52 PM, Ravi Kashikar wrote: > forrtl: severe (67): input statement requires too much data, unit 32, > file /home/cmtcl/WIEN2k_cal/NiO/NiO4/nio/nio.chk > > Image PC

[Wien] error in HF calculation on monoclinic lattice with reduced Brillouin zone

Dear wien2k users and programmers, I am trying to run hartree-fock calculations in a monoclinic cell. I am using the following system : -wien2k v14.2 -compiled with intel ifort and intel mkl -on a cluster with intel xeon processors -running on a single core In fact, I want to do screened

Re: [Wien] Error in wien2wannier for spin orbit coupling case

On 07/05/2016 07:18 PM, Niraj Aryal wrote: > However, there is something serious thing I am encountering. When I do > wannier90 calculation after finding case.mmn, case.amn and case.eig (up > and down spins are added using w2waddsp), it gives me negative spread > for Omega I e.g: > >

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Sorry, somehow I did not get the error again. I must have done something stupid before. I am using intel compiler version 2016.1.150. However, there is something serious thing I am encountering. When I do wannier90 calculation after finding case.mmn, case.amn and case.eig (up and down spins are

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Niraj, On 07/02/2016 02:57 AM, Niraj Aryal wrote: > Thank you Elias. The newer version of w2w ran without giving any > errors for test case. I will do more tests and let you know. Good to hear, and thank you for reporting the compilation error. > For this, I used the executables from the

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Thank you Elias. The newer version of w2w ran without giving any errors for test case. I will do more tests and let you know. However, the compilation of executables in SRC_trig directory gave problems. This gives me error like: write_win_backend.f(292): error #6460: This is not a field name

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Niraj, On 06/30/2016 08:04 PM, Niraj Aryal wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl: severe (39): error during read, unit 9, file > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1 > Image

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Thank you for taking part in this discussion Wasim. No I have not changed symmetry operation to 1. On Jul 1, 2016 6:50 AM, "Elias Assmann" wrote: > On 07/01/2016 07:33 AM, wasim raja Mondal wrote: > > Have you change symmetry operation 1 before running >

Re: [Wien] Error in wien2wannier for spin orbit coupling case

On 07/01/2016 07:33 AM, wasim raja Mondal wrote: > Have you change symmetry operation 1 before running init_w2w? Why would you do that? signature.asc Description: OpenPGP digital signature ___ Wien mailing list

Re: [Wien] Error coming from .timeso_X

Thank you for your answer and suggestions. I tried the same calculation with a ridiculous amount of memory (200GB, while non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing changed unfortunately... I'm lost now, and have no idea how to approach the problem,

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Niraj, Have you change symmetry operation 1 before running init_w2w? Thanks wasim On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl:

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Elias Thank you for your reply. This is full error message I get when I run x w2w -up -so -p forrtl: severe (39): error during read, unit 9, file /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1 Image PCRoutineLine Source w2wc

Re: [Wien] Error coming from .timeso_X

Dear Lyudmila, Thank you for the reply. I agree that this looks like LAPACK related stuff. I'm curious though, how does it get there? My case.inso and case.struct are fine I hope (case.struct is an effect of geometry optimization, and it looks fine in xcrysden and the forces are small). See

Re: [Wien] Error in wien2wannier for spin orbit coupling case

Dear Niraj Aryal, Sorry for the delayed reply. I will give my two Euro cents on your report below. If you have solved the problem in the meantime, please tell us what it was. On 06/15/2016 06:37 AM, Niraj Aryal wrote: > The crystal I am working is Zr2Te2P which has rhombohedral lattice >

Re: [Wien] Error coming from .timeso_X

29.06.2016 12:11, Maciej Polak wrote: I have trouble with running run_lapw with the "so" switch in parallel. I narrowed down the origin of this error to be located in .timeso_X files (.timeso_1). info in pzheevx16 5 2 1 {1,0}: On entry to PZUNMTR parameter number

[Wien] Error coming from .timeso_X

Dear WIEN2k Developers and Users, I have trouble with running run_lapw with the "so" switch in parallel. What I get is an error: Missing }. > stop error I narrowed down the origin of this error to be located in .timeso_X files (.timeso_1). From a brief look at the lapwsopara_lapw

[Wien] Error in wien2wannier for spin orbit coupling case

Dear Wien2Wannier developer/ experts I noticed couple of strange things in w2w . I am reporting this hoping that it will help the developers /experts to figure out the problem in w2w, especially for spin orbit coupling case, which has been floating around for a while. 1) As I reported here:

[Wien] Error in wien2wannier for spin orbit coupling case

Dear wien2wannier developer I am a novice wien2k user. I am running wien2k version 14.2 compiled with intel compilers on machine with Centos operating system. I am trying to use wien2wannier interface to get MLWF. I have been struggling with a strange bug. I know this bug has been floating around

Re: [Wien] Error in lapw1

26.04.2016 04:32, Gavin Abo wrote: I also saw no errors during the scf cycles (33 iterations) with your Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed the error that you are getting in version 13.1. I

Re: [Wien] error in LAPWdm in GGA+U approach

You mentioned that you are using WIEN2k 13.1. Try WIEN2k 14.2 + the fixes to it described in the mailing list. See if the patched WIEN2k 14.2 fixes the problem or not. Refer to clmchange.patch and symmetso.patch at: https://github.com/gsabo/WIEN2k-Patches/blob/master/14.2/README On

[Wien] error in LAPWdm in GGA+U approach

Hi dear Gavin abo I sent for you 3 email including case.inso and case.struct and version of wien which I run with, but you did not any reply. please help and guid me about this error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] error

- From UG (Chapter 12 ) - : "NO ENERGY LIMITS FOUND IN SELECT": - This indicates that E top or E bottom could not be found for some u l(r,E l). Check your input if it happens in the zeroth iteration. Later, (usually in the second to sixth iteration) it may

Re: [Wien] error

28.03.2016 09:05, bhat tahir wrote: when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom?? 1? L= 1? ?'SELECT' - E-bottom?? -3.72923?? E-top -200.0? Too small information: struct file, in1 and, maybe, some

[Wien] error

dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom?? 1? L= 1? ?'SELECT' - E-bottom?? -3.72923?? E-top -200.0? ___ Wien mailing list

[Wien] Error in LAPWdm

Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : "

Re: [Wien] error in calculation

Datum: 22. 3. 2016 12:34:21 Předmět: [Wien] error in calculation " dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom   1  L= 1   'SELECT' - E-bottom   -3.72923   E-top -200.0  i want to

[Wien] error in calculation

dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -3.72923 E-top -200.0 i want to know where to adjust this energy.. ___ Wien mailing list

Re: [Wien] Error during optimization of spinel compound CoFe2O4

Hi.I think this is due to the following factors: - set  RMT reduction to -1% and mixing factor to 0.1 my greetings ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria

[Wien] Error during optimization of spinel compound CoFe2O4

Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes

Re: [Wien] Error in wien2k web page

OrthoOpt is once again available. Thank you for the report! -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1)58801-165304 Meet with me: http://doodle.com/eamon.mcdermott On Mon, 21 Mar 2016 at 11:29 Tomas Kana wrote:

[Wien] Error in wien2k web page

Dear professor Blaha and co-workers, Would you please correct the error in the wien2k web page in the section Unsupported software goodies? The package OrthoOpt is not available in the link http://www.wien2k.at/reg_user/unsupported/OrthoOpt/ Thank you very much.

[Wien] Error during initialization

Dear all, Could you please help to resolve the following error during initialization. n stop error n error: command /home/casp/Wien2k/nn nn.def failed 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w /home/casp/Wien2k/nn: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by

Re: [Wien] Error in running volume optimization

In re "missing symmetry operations": does it really matter? I have been using such .struct files ever since. After init_lapw, I am always getting an updated file which already contains the symm ops. KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6,

Re: [Wien] Error in running volume optimization

Is that really the file? What you sent is not a valid struct file, it is missing symmetry operations and local rotation matrices. As Fabien said, you also need to check that there is enough space between the RMTs for the spheres not to overlap during volume optimisation. --- Professor Laurence

Re: [Wien] Error in running volume optimization

Probably because of a spheres' overlap for small volumes. You have to use smaller RMTs. Without providing more details we can not be sure it's the problem. F. Tran On Tue, 15 Mar 2016, shamik chakrabarti wrote: Dear wien2k users,                     While running a simulation of a heusler

Re: [Wien] Error in lapw2

02.03.2016 14:44, hüsnü kara wrote: I'm trying to do structure optimization for cubic CH3NH3PbI3. The program was failed in lapw2: ... Please, could you help me? I am afraid nobody can help you. You should send much more information. Best wishes Lyudmila Dobysheva

Re: [Wien] error in x spaghetti for parallel computing

Dear Prof blaha and all my problem is now resolved. Thanks *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9975238952* On Wed, Feb 17, 2016 at 1:45 PM, Dr. K. C. Bhamu

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