Re: [Wien] help NaN error

all the compounds are having the same space group -> That's interesting that they are all space group 1_P1.  Do they all have the same number of atoms/nonequivalent positions?  If so, the compiler might not be the cause of the issue. Steps from when I installed oneAPI if they help are at [1].

Re: [Wien] help NaN error

Thank you so much. On Tue, 3 Jan 2023 at 20:42, Laurence Marks wrote: > > https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html > > On Tue, Jan 3, 2023 at 8:56 AM naincy Pandit > wrote: > >> can you please guide me on the steps of how to

Re: [Wien] help NaN error

https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html On Tue, Jan 3, 2023 at 8:56 AM naincy Pandit wrote: > can you please guide me on the steps of how to install one API? > > On Tue, 3 Jan 2023 at 20:09, Peter Blaha wrote: > >> >

Re: [Wien] help NaN error

can you please guide me on the steps of how to install one API? On Tue, 3 Jan 2023 at 20:09, Peter Blaha wrote: > > opticplot or J is not possible because numbers are missing from the > > table absorb and others also are having NaN > > > > case.joint. the file is completely ok and having the

Re: [Wien] help NaN error

opticplot or J is not possible because numbers are missing from the table absorb and others also are having NaN case.joint. the file is completely ok and having the numbers not NaN If case.joint is ok, opticplot "J" should be possible. Only for the other options, the necessary files are

Re: [Wien] help NaN error

I read your mail sir and checked the possibilities. opticplot or J is not possible because numbers are missing from the table absorb and others also are having NaN case.joint. the file is completely ok and having the numbers not NaN as i m working on it, from the previous work my steps are

Re: [Wien] help NaN error

You did not read my previous email completely, or at least did not answer it: > Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 in > case.joint. Is this ok or already in this file some NaNs ? Then we > know that the steps before kram are ok. Can you plot the

Re: [Wien] help NaN error

It "might" be a problem caused by the compiler then. You mentioned using Intel Fortran compiler (parallel studio) [1]. If you search the list, there were reports in the past of I/O issues with big data files with some older Intel Fortran compiler versions.  One such post is [2]. Your 1_P1

Re: [Wien] help NaN error

previously also i worked on it and have not faced this type of problem and yes. i have completed this optics work for more than 4 compounds and completely worked previously case.inkram file contains this 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator)

Re: [Wien] help NaN error

We (you) have first to find out if this is the first error, or the problem is already in previous steps. Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 in case.joint. Is this ok or already in this file some NaNs ? Then we know that the steps before kram are ok. If this is

[Wien] help NaN error

D*ear Prof. Blaha Sir and Wien2k users,* i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get some suggestions for optical properties of chalcogenide perovskites of orthorhombic phase. i have constructed the structural file with space group p_1. the purpose of my calculation is

[Wien] help

D*ear Prof. Blaha Sir and Wien2k users,* i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get some suggestions for optical properties of chalcogenide perovskites of orthorhombic phase. i have constructed the structural file with space group p_1. the purpose of my calculation is

Re: [Wien] help

Please read the "netiquette" instructions at http://www.wien2k.at/reg_user/mailing_list/ on posting to this list. You have not provided enough material for anyone to help. N.B., 19.1 is very old, so you should update. -- Professor Laurence Marks Department of Materials Science and Engineering,

[Wien] help

I am running wien2k 19.1 on a machine of type Linux with the Ubuntu 22.04 LTS, intel fortran compiler (parallel studio) the purpose of my calculation is to get the files to plot graphs using w2web for the calculation of Optical properties, I m getting NaN errors and I m not able to plot graphs.

Re: [Wien] help

recommended by you  Le jeudi 7 mai 2020 à 02:02:18 UTC+1, djamel slamnia a écrit : all Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks a écrit : Why do you want to fix them? In general that is (IMHO) bad science. What do you want to fix? X, y, z or all? --- Prof

Re: [Wien] help

all Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks a écrit : Why do you want to fix them? In general that is (IMHO) bad science. What do you want to fix? X, y, z or all? --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has

Re: [Wien] help

yes that what i want to fix certain atom positions for this positions  : ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500 > position2 :X= 0. Y=0.2200 Z=0.4167 > position3 X= 0.77996667 Y=0.1133 Z=0.0833 > > ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602 >

Re: [Wien] help

thanks a lot for reply Mr Blaha yes it will be creat it automaticaly but we have to change the file case.inM according to positions of atoms  Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha a écrit : Yes, you need a case.inM file. But don't worry, it will be created

Re: [Wien] help

I recommend none. Fixing all atoms is the same as not minimizing internal positions. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, May 6, 2020, 20:05 djamel slamnia

Re: [Wien] help

Why do you want to fix them? In general that is (IMHO) bad science. What do you want to fix? X, y, z or all? --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, May 6, 2020,

[Wien] help

dear wien2k user's for minimisation positions:   i need   case.inM  for position below ??? ATOM 1 position1 :X=0.8867 Y=0.6667 Z=0.7500        position2:X= 0. Y=0.2200 Z=0.4167    position3  X= 0.77996667 Y=0.1133 Z=0.0833 ATOM2  position1 X=0.2539

Re: [Wien] help

No, you do not have to change case.inM unless you want to fix certain atom positions (not recommended by me). Only to be done by experts please. If you have an old case.inM from some related but different structure in the diretory, delete it -- a correct one will be generated for you when it is

Re: [Wien] help

Yes, you need a case.inM file. But don't worry, it will be created automatically for you when you run run_lapw -min Am 06.05.2020 um 21:52 schrieb djamel slamnia: *dear wien2k user's * *for minimisation positions:   i need  case.inM  for position below ???* ATOM 1 position1 :X= 0.8867

Re: [Wien] help detailed installation documentation for WIEN2k

The general installation steps between previous WIEN2k versions and the latest WIEN2k 19.1 has not changed. 1. You still go to the WIEN2k website: http://susi.theochem.tuwien.ac.at/reg_user/index.html 2. Click on the "Code download (after registration)" link followed by entering your User

[Wien] help detailed installation documentation for WIEN2k

Registration-ID isWIEN2k-3237 We are installing Wien2k on the supercomputing center,Can you send us detailed installation documentation for WIEN2k? We would be appreciated if you reply us.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] help

Since other BoltzTraP2 users might have seen that error before, it would be better to ask your question below in the BoltzTraP2 Users group.  Information on that Users group can be found on the BoltzTraP2 website [1]. That error might happen if you don't have BoltzTraP2 installed. How was it

[Wien] help

Dear Wien,   I am Prakash g from India. During BolzTraP2 code running I saw this error message. I am looking for your reply. Please help me to resolve this problem.  sh: line 22: btp2: command not found  ___ Wien mailing list

Re: [Wien] help

ember 2019 17:56 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] help Dear wien2k admin, I am getting Error while during initialize calc. in wien2k16. How to resolve it myself. Please help me. Thank you. STDOUT [1m next is setrmt (B[m [1m next is nn (B[m Note: The followin

[Wien] help

Dear wien2k admin, I am getting Error while during initialize calc. in wien2k16. How to resolve it myself. Please help me.Thank you. STDOUT [1m next is setrmt (B[m[1m next is nn (B[mNote: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZEROSTOP NN ENDS  please

[Wien] help

 On Thu, 7 Nov, 2019, 10:06 PM Prakash Govindaraj, wrote:Dear wien2k admin, I am getting Error while during initialize calc. in wien2k16. How to resolve it myself. Please help me.Thank you. STDOUT [1m next is setrmt (B[m[1m next is nn (B[mNote: The following

[Wien] help WIENNCM error in lapw1c

Dear Wien2k users and developers I am using wienncm to do some non-collinear magnetic calculations. I have compiled wienncm successfully with intel mpiifort version 15.0.4 and mkl (composer_xe_2015.5.223), and I am able to run wien2k in both serial and parallel mode. But the noncollinear

Re: [Wien] help for charge densities calculated from lapw5

Thanks a lot for your response, Prof. Blaha. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Help on Core hole calculations

, 2019 10:25:44 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Help on Core hole calculations See the end === So, you are saying that from this file Title P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000

Re: [Wien] Help on Core hole calculations

See the end === So, you are saying that from this file Title P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000 ATOM -1: X=0.3550 Y=0.3550 Z=0.3550 ATOM -1:X= 0.6450 Y=0.6450 Z=0.6450 ATOM

Re: [Wien] Help on Core hole calculations

, Col. Crédito Constructor, C.P. 03940 Del. Benito Juárez, México D. F. From: Wien on behalf of delamora Sent: Sunday, May 19, 2019 12:35:58 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Help on Core hole calculations Sorry It should be P LATTICE

Re: [Wien] Help on Core hole calculations

Sorry It should be P LATTICE,NONEQUIV.ATOMS: 4 => P LATTICE,NONEQUIV.ATOMS: 2 Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will

Re: [Wien] Help on Core hole calculations

Sorry It should be P LATTICE,NONEQUIV.ATOMS: 4 => P LATTICE,NONEQUIV.ATOMS: 2 Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will

Re: [Wien] Help on Core hole calculations

Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will even with 1x1x1 create a 3 times (conventional hexagonal) cell. Instead, i) remove the

Re: [Wien] Help on Core hole calculations

Dear Prof. Blaha Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will even with 1x1x1 create a 3 times (conventional hexagonal) cell.

Re: [Wien] Help on Core hole calculations

Hi Thanks for your answer, I am aware it is a long text, sorry for that, I'll keep in mind for future mails. Thanks for the recommendation I'll try it, Prof. Blaha already replied to my questions. Best regards Israel On Friday, May 17, 2019, 6:39:01 AM GMT-6, delamora wrote:

[Wien] Help on Core hole calculations

Estimado Israel, You make long questions, and people do not read them What about this cell R LATTICE,NONEQUIV.ATOMS: 3 161_R3c 9.519303 9.519303 26.005203 90.00 90.00120.00 ATOM -1: X=0.1450 Y=0.1450 Z=0.1450 Fe1NPT= 781 R0=0.5000 RMT= 1.97Z:

Re: [Wien] Help on Core hole calculations

I have read some of the discussions in the mailing list (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html) and somewhere else but I couldn’t find some useful information to solve my doubts; I actually got more confused. I am doing core hole calculations for

[Wien] Help on Core hole calculations

Dear all I few days ago I sent this email but I noticed that it appears in the mailing list as SING IN ALERT and since I have not received any reply I thought that perhaps it was considered as a malicious mail. So I decided to send it again through this email account. I apologise if this

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

thanks. i worked out the example of TiC (just to make sure everygthing working fine, compared with one of the lecture of WIEN2K workshop). there are miniscule difference in values (Observed in UTILITIES--> analysis or energy values of bands in dos) but overall data is same. thanks you Mr. Gavin

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

- Původní e-mail -- Od: Gavin Abo Komu: wien@zeus.theochem.tuwien.ac.at Datum: 24. 10. 2018 4:19:56 Předmět: Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. "Those gfortran warnings have been seen in symmetry [ https://www.mail-archive.com/wien@zeus.

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

Those gfortran warnings have been seen in symmetry [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17396.html ] and dstart [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17389.html ], which if I recall correctly were resolved by the fixes seen on the

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

thank you, Program compiled successfully withour any error. I tried to remove manually but still some error occurred, Followed Mr. Gavin's method (from previous thread) for LIBXC link to R_LIBS. Done successfully. But while running an example of TiC (to check everything is fine), STDOUT file shows

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

You likely need to use -lblas for libblas.so and -llapack for liblapack.so installed with "sudo yum install lapack-devel". A basic WIEN2k serial install with gfortran/cc on Fedora seems quite similar to Ubuntu [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html ,

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

See comments below. here is correct inst configuration from attached struct file: This configuration is uddu and not udud. Right? The answer to the above question depends on how you define udud.  It is udud if you define it as follows. For the "instgen_lapw -ask" input and case.inst below,

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

With instgen_lapw, you specify just ud or dn in that case as you have two nonequivalent positions.  Thus, only the one u and one d that you see in case.inst.  However, you have a multiplicity of 2 for each of the two nonequivalent positions.  So one of the nonequivalent Fe positions

Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

From the files you sent, I never get Cm space group. Anyway, if it is antiferromagnetic, it has only TWO Fe sites, one with spin-up and one with dn. So I used your struct file, but the 4 Fe atoms should probably not be splitted into 1-4, but into two positions, each with multiplicity 2,

[Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

Dear Wien2k Users and Experts, We already got sufficient help from Dr. Gavin in this case but we are not convinced from the space group point of view. With the original CIF file (attached), we want to check the ground state energy of the AFM case of "Cs3Fe2Cl9" (conventional standard and

Re: [Wien] Help

Dear Gavin Just to let you know that I applied the patches you suggested for the band structure and it worked. Thanks again. Regards Israel On Thursday, June 21, 2018, 11:17:07 PM MDT, Gavin Abo wrote: That is due to a known bug in WIEN2k 17.1

Re: [Wien] Help

Dear Gavin Abo Thank you very much for your help. I am sorry for my late reply, I was quite busy these days. I will try to apply one of those patches and see what happens. Regarding the account, I would like to have several remote users each working on one calculation at a time, since it is

Re: [Wien] Help

That is due to a known bug in WIEN2k 17.1 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html ].  It can be quite the effort to apply the fixes to WIEN2k 17.1 that are mentioned in the mailing list (such as those mentioned at

[Wien] Help

Good day I hope anyone can help me with the following problems. I am working with gfortran installed on linux mint 18.3, (16 GB RAM, 260 GB disk space, intel i7, 2.7 GHz) wien2k 17.1. I just installed wien2k and it seems that the installation went well. So I decided to test the software

Re: [Wien] help :relaxation structure

Several points: 1) The *WARNING* is exactly that. You need to look at :FCHECK. Because your structure does not have inversion symmetry the origin if not fixed. The sum of the forces (:FCHECK) should be small; the current threshold for the warning is too small in my opionion. If they are 1E-3 or

[Wien] help :relaxation structure

Hello wien2k users, I am working on complex metallic structure(30 atoms), while relaxing structure in scf, i use forces to relax with runsp_lapw -ec 0.01 -cc 0.0001 -fc 0.1 -i 40 -p at 12*12*1 k mesh, after 150+ cycles graping warning command i receive following error(grep -e WARNING *.scf

Re: [Wien] Help: installation of Wannier90

For "make" (serial wannier90.x and parallel postw90.x versions), it looks like you need mpi installed. So try "make wannier" instead to build only the serial wannier90.x. Where did you run the "cp ./config/make.inc.ifort ./make.inc"?  Maybe it got executed in a different directory or

[Wien] Help: installation of Wannier90

Dear all WIEN2k users, We are trying to install Wannier90 in Wien17 version of Wien2k. We have followed the steps of README. In Our setup, We have ifort compiler & used serial version of Wien2k. and we have also not installed MPI. We followed the steps as: cp ./config/make.inc.ifort

Re: [Wien] help doping while preserving symmetry

No, you cannot preserve symmetry -- think about it! On Thu, Jun 29, 2017 at 8:47 AM, Chouaib AHMANI FERDI < ahmaniferdichou...@gmail.com> wrote: > Hello Wien users, > > I would like to know if it can be possible to reduce the calculation time > by preserving symmetry and replacing one atom of

[Wien] help doping while preserving symmetry

Hello Wien users, I would like to know if it can be possible to reduce the calculation time by preserving symmetry and replacing one atom of the non equivalent atoms with the doping atom. If possible, how ? ​The case structure is LiMn2O4 (space group : fd3m) and the doping atom is Ni which gives

Re: [Wien] Help about mBJ

Hi, It is not from experiment, from theoretical investigation, yes it does not exist. Best Regards, 2017-03-29 14:22 GMT+03:00 hüsnü kara : > Hi, > > I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV > with mBJ > > Best Regards, > > 2017-03-29 13:43

Re: [Wien] Help about mBJ

nz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara [husnukar...@gmail.com] Gesendet: Mittwoch, 29. März 2017 12:43 An: A Mailing list for WIEN2k users Betreff: [

Re: [Wien] Help about mBJ

Hi, I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV with mBJ Best Regards, 2017-03-29 13:43 GMT+03:00 hüsnü kara : > Dear Wien Users, > > I study on magnetic quaternary-Heusler alloys. I did band structure > calculations with GGA and GGA+mBJ

Re: [Wien] Help about mBJ

EN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Help about mBJ Dear Wien Users, I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandga

[Wien] Help about mBJ

Dear Wien Users, I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for quaternary-Heusler alloys?

Re: [Wien] Help-in getting mail

The subscriber list shows that you are subscribed as a digest member. So I don't think you will get posts immediately and have to wait until all posts are combined for the day. If you want individual emails for each post and to receive them almost immediately, then you need to: 1) Go to:

[Wien] Help-in getting mail

___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Help to run mBJ

See section "4.5.9 modified Becke-Johnson potential (mBJ) for band gaps" in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. There it mentions that you need in case.in0_grr: EX_GRR VX_GRR However, it looks like you probably get that error if you just

[Wien] Help to run mBJ

when we give XC_MBJ in the file in0_grr to run mBJ the following error occur, lapw0 -grr is only for grr or screened exchange > stop error Regards -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile#

Re: [Wien] Help

hysics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh [rishising...@gmail.com] Gesendet: Mittwoch, 27. Juli 2016 07:36 An: A Mailing list for WIEN2k users Betreff: [Wien] Help Dear Wien2k and Boltztrap users

[Wien] Help

Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been converged with wien2k 2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2

Re: [Wien] Help

[rishising...@gmail.com <javascript:;>] > Gesendet: Montag, 25. Juli 2016 08:00 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Help > > Dear Wien2k and Boltztrap users and Developers > Greetings from me. Plz help me. > I am working with Boltztrap using Wien2k. >

Re: [Wien] Help

[rishising...@gmail.com] Gesendet: Montag, 25. Juli 2016 08:00 An: A Mailing list for WIEN2k users Betreff: [Wien] Help Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been

[Wien] Help

Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been converged with wien2k 2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2

Re: [Wien] HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

Question is, is there anything wrong? Are these parts of ERROR messages or at least WARNINGS, or are they just echoes, your job(s) telling you what they are doing? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.:

[Wien] HELP! cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END

Dear all users, When I submit a job, some messages like " cd $PWD; $t $exe ${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop LAPW2 END " will be obtained. Can anyone tell what's wrong with it? ___ Wien mailing list

Re: [Wien] help

Previous advice for troubleshooting the SELECT error with E-top of -200 can be found at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14046.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html On 6/27/2016 3:08 PM, ADIL ES-SMAIRI wrote: Dear

[Wien] help

Dear Blaha sir,I want to optimize the structure but the calculation stops and displays the following message. how I can solve this problems: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at ن يون 27 13:07:33 WET 2016 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 1 L=

[Wien] help

Deaar all user of wien2k,i have a question concerning when i increase the lattice parameters c from 6 A to 20 the calcul can' doing.and gives this messages "error: command /home/adil/softwars/WIEN2k/lapw2cpara -c lapw2.def failed 2.9u 0.1s 0:02.49 122.4% 0+0k 0+6408io 0pf+0w ** LAPW2

Re: [Wien] Help regarding calculatiosn with ElaStic_1.0

Thanks a lot prof. Blaha. Now it is working well. kind regard On Tue, May 31, 2016 at 3:02 PM, Peter Blaha wrote: > > > > f. Now i ran >> >> $ElaSticROOT/ElaStic_submit_WIEN2k.sh >> >> and calculations worked properly with this command no any erroe. >> >> But

Re: [Wien] Help regarding calculatiosn with ElaStic_1.0

f. Now i ran $ElaSticROOT/ElaStic_submit_WIEN2k.sh and calculations worked properly with this command no any erroe. But when i ran $ElaSticROOT/ElaStic_Save_Clean_WIEN2k It is saying bash: ./ElaStic_Save_Clean_WIEN2k: Permission denied do: ls -als

[Wien] Help regarding calculatiosn with ElaStic_1.0

Dear Wien2k users and developers, Greetings from me. I am workind with ElaStic_1.0 for calcualtios of second order elastic constants and others. 1. I installed ElaStic_1.0 sucessfully 2. I am doing calculations for TiC and I followed the following procedure. a. I made a directory TiC in ElaStic

Re: [Wien] Help for geometry optimization

Hello Abo Following your advise now I am doing my calculation correctly. Thank you  Regards Tankhilaa On Thursday, May 21, 2015 11:22 PM, Gavin Abo gs...@crimson.ua.edu wrote: Yes, you can run x pairhess -copy in a terminal. or In w2web, you can click single prog. under

Re: [Wien] Help for geometry optimization

Instead of doing delta=0, set the first 3 numbers to zero (if you are fixing x,y z), i.e. 0.0 0.0 0.0 1.0 #Atom1 Generated by pairhess On Thu, May 21, 2015 at 12:43 PM, B Tankhilsaihan tankhi...@yahoo.com wrote: Dear Abo thank you for your reply I am using w2web. But i do not

Re: [Wien] Help for geometry optimization

Dear Abo thank you for your reply I am using w2web. But i do not understand how to run x pairhess -copy. Do i need to run it from terminal? I am newby for Wien2k can you give me some instuction to run  x pairhess -copy? Best regardsBatsaikhan.T On Thursday, May 21, 2015 6:53 PM, Gavin

[Wien] Help for geometry optimization

Hello Dear Peter BlahaI am running on WIEN2k_13.01 version The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement.I have done SCF calculation for my structure and now i would like to do geometry minimization with  mini_position but i can not constrain Li

Re: [Wien] Help for geometry optimization

After you edited case.inM, did you run x pairhess -copy as it mentions in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html On 5/21/2015 9:19 AM, B Tankhilsaihan wrote: Hello Dear Peter Blaha I am running on WIEN2k_13.01 version The purpose of my

Re: [Wien] Help regarding magnetic moment

On 20.05.2015 09:20, Rishi Singh wrote: I have calculated the magnetic moment of TbFe3 having (166 R-3m symmetry) rhombohedral with hexagonal phase. It comes to be as Magnetic moment in interstitial region:0.04754 Magnetic moment on sphere one:5.37467 Magnetic moment on

[Wien] Help needed in DFTD3 of layered structure

Hi, We have looked at this problem and it seems that there is a bug in the DFTD3 package. The forces are wrong for the Becke-Johnson (bj) damping function when they are calculated analytically. Unfortunately, this is just what corresponds to the default choice in case.indftd3. We will mention

[Wien] Help needed in DFTD3 of layered structure

Dear users and developers, i am using DFT-D3 for calculation of structure optimization of bulk MoS2. For the minimum energy structure (calculated by including dftd3) there is huge a net attractive force on the S atom (-2810 mRy/bohr). When I am trying to minimize the forces, the energy of

Re: [Wien] Help on AFM Structure Please help to remove my e-mail address on list Thanks

Respected Researcher If you find it so annoying just refer the emails to spam. In case you change your mind in future then you can un-spam the emails from wien mailing list. Best wishes Masood On Tuesday, January 21, 2014 5:48 AM, Gavin Abo gs...@crimson.ua.edu wrote: You used the

Re: [Wien] Help on AFM Structure Please help to remove my e-mail address on list Thanks

I'm not sure it's a good idea to teach antispam systems that the wien mailing list is spam. It may propagate depending on the setup. Regards, Michael Sluydts Masood Yousaf schreef op 21/01/2014 11:05: Respected Researcher If you find it so annoying just refer the emails to spam. In case you

Re: [Wien] Help on AFM Structure Please help to remove my e-mail address on list Thanks

Dear Sir, I was unaware of the unsubscription process. Filtering emails is another option but surely unsubscription is  safest among all. Best wishes Masood On Tuesday, January 21, 2014 3:08 PM, Michael Sluydts michael.sluy...@ugent.be wrote: I'm not sure it's a good idea to teach

Re: [Wien] Help on AFM Structure

From where did you get the structure ?? It is really P1 ?? Did you remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ??? Maybe there is some rounding error in the positions which prevents higher symmetry ?? On 01/20/2014 08:55 AM, Chinedu Ekuma wrote: Dear Peter, The structure is the

Re: [Wien] Help on AFM Structure

Dear Peter, The original structure was a CXZ structure but for the AFM calculations, I made all the multiplicity to be 1 and then after that, running x sgroup lead to the reduction in the symmetry.   Ekuma          On Monday, January 20, 2014 3:19 AM,

Re: [Wien] Help on AFM Structure

This is the wrong strategy. I expected that it is C-centered. How many Fe positions do you have in CXZ ? Try to play with the magnetic configurations in this symmetry first. Eventually you could give up the C-centering and make the formerly centered-atoms antiferromagnetic to the other ones.

Re: [Wien] Help on AFM Structure

Dear Peter, Thanks for the  explanations. There were four inequivalent Fe positions in the original structure. Kindly see as attached the original structure. I am a bit confused when you said that I should first play with the magnetic structure in the first symmetry. What happens to the

Re: [Wien] Help on AFM Structure

So you have 4 non-equivalent Fe and in total 9 Fe atoms in the cell. If you don't know anything about magnetism: 1) do it ferromagnetic 2) try out various ferri-magnetic situations (like 1-3=up, 4=dn; but also others). Compare total energies. Of course with 9 Fe atoms you cannot generate a

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