Re: [Wien] Query regarding wien2k_scratch directory

Dear Shamik, I wonder if your problem comes not from using wien2k but from using the batch system when submitting wien2k jobs. In our supercomputing center, when submitting a job, the job is appointed its own unique variable SCRATCHDIR. Further, on our center you have to specify module add

Re: [Wien] Query regarding wien2k_scratch directory

The dot and slash ./ means your current directory Dear Sir,     After echo $SCRATCH the output is:   ./ Any comments On Fri, 26 Apr 2024 at 22:14, Peter Blaha wrote: During   userconfig  you have specified a SCRATCH directory. Only you can know what you did

Re: [Wien] more than 999 inequivalent atoms in case.struct

way I can anyhow do what I wanted then your response guided me well. Best wishes Tomas Kana Předmět: Re: [Wien] more than 999 inequivalent atoms in case.struct No, WIEN2k is still limited to 999 inequivalent atoms. It is basically a matter compatibility. Currect struct files have lines: H

[Wien] more than 999 inequivalent atoms in case.struct

atoms and not 1128.  If I erase one space in  the case.struct file x sgroup thinks I have 128 atoms. Thank you very much  Tomas Kana ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] about effective mass

In addition, I suppose this link on ResearchGate: https://www.researchgate.net/post/How-can-i-calculate-the-effective-mass-of- electron-and-hole-for-perovskite-materials-from-Wien2k-calculations-DFT Tomas " wien2k mailing list https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/

Re: [Wien] query regarding c/a optimization curve

Dear Shamik, I think you have very few calculated points. five or ten times more calculated points would be OK. Namely I would calculate some points close to the minimum of the fitted polynomial. Regards Tomas Dear Wien2k users,                         We are ruining a simulation of a

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

Zpět Dnes 22:15 Tomas Kana Komu: wien@zeus.theochem.tuwien.ac.at Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a Dear Shamik, If I understand you correctly then I suggest to visualise better your energy-volume curve. Try this (it w

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

he final lattice parameters) from a unit cell volume optimization with a:b:c = constant (where a, b, c are initial lattice parameters) ? with regards, On Fri, 12 Jun 2020 at 17:15, Tomas Kana wrote: Dear Shamik, Ok, I undestand your point. But anyway, I think, that the problem comes f

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

lattice parameters & not the old a,b,c !!! :) with regards, On Fri, 12 Jun 2020 at 16:31, Tomas Kana wrote: Dear Shamik, If you want to keep a constant volume and you use  the equation abcx^3 = 332.934 = abc then only one solution is possible: x = 1.  ax = a, bx = b  cx = c.

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

Dear Shamik, If you want to keep a constant volume and you use the equation abcx^3 = 332.934 = abc then only one solution is possible: x = 1. ax = a, bx = b cx = c. Your equation does not make sense to me With best regards Tomas Kana where a, b, c are the initial lattice

Re: [Wien] Volume optimization

Dear Prasad Yasena, By the way, you should also save your calculations using the save_lapw command after runsp_lapw -p -ec 0.1 -cc 0.0001 -so Then comes the keyword end Tomas Kana -- Původní e-mail -- Od: prasad jayasena Komu: A Mailing list for WIEN2k users Datum

Re: [Wien] Volume optimization

Dear Prasad Jayasena I think you have forgotten to add the keyword end at the end of the script. Tomas Re: [Wien] Volume optimization Dear Dr. Gerhad I am not good at programing. So I am not sure whether what I have tried is what you have said. I copied the optimize.job

Re: [Wien] optimization of an orthorhombic cell

Dear Bhamu, It seems to me from the error messages that you might not place the scripts volumeOrtho and cellShapeOrtho into the case directory. I see nowhere the name of your case in the messages. Or is the name of your directory OrthoOpt? Than you should have inside the files OrthoOpt.struct

Re: [Wien] optimization of an orthorhombic cell

Dear Bhamu, There is an alternative way. You may use the OrthoOpt package available at http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/ It proceeds in a similar way Stefaan has suggested in previous mail copied below. It first fixes the volume and finds a minimum energy

Re: [Wien] Optimization of monoclinic structure

Thanks Gavin for reply. I just add that OrthoOpt fixes the volume and relaxes simultaneously c/a and b/a ratio of lattice parameters using several times x optimize and searching the best combination of c/a and b/a. Then it moves on for next volume and so on. It does not change the angles of

Re: [Wien] relaxation

Dear Shalika, Alternatively, you may use the package OrthoOpt available at http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/ This package automatically determines the orthorhombic or monoclinic lattice parameters a,b,c (the monoclinic angle is fixed). You can try this for

Re: [Wien] L2main - QTL-B Error

Dear Khadija,  Did you try the FAQs, namely the link below?  http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html  HTH  Tomas  -- Původní zpráva -- Od: khadija korichi Komu: wien@zeus.theochem.tuwien.ac.at ,

Re: [Wien] problem while plotting Electron density of othorhombic structure

d hardcopy in PostScript format" and when we click it, a message appear. Error, file does not found or temporary file does not exist.   PS: The above message does not come for cubic structure. Regards On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana <k...@seznam.cz (mailto:k...@seznam.c

[Wien] OK: Change of structure symmetry

135 => 90 Thank for your comments Pablo De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana < k...@seznam.cz> Enviado: viernes, 14 de octubre de 2016 05:24:55 a. m. Pa

Re: [Wien] Change of structure symmetry attaching the "fine" structure file

Dear Pablo, I attach the "fine" structure file TiO2-sup.struct_sgroup I again recommend to erase (rather by using w2web if you are not perfectly familiar with the formatting) the Cu1  atom located at 0 0 0. Best  regards Tomas

Re: [Wien] Change of structure symmetry

Dear Pablo, I tried to play with your structure and I succeeded. First,  run x supercell always one cell in x- y- and z- directions zero shift in all directions  Enter your  target lattice type: P (you must choose primitive lattice in order to break the symmetries you do not want there).

Re: [Wien] error in calculation

Dear Bhat Tahir,  The problem can be in your case.in1 file.  Will you first try the suggested solutions at  http://www.wien2k.at/reg_user/faq/qtlb.html  HTH  Tomas  -- Původní zpráva -- Od: bhat tahir Komu: wien@zeus.theochem.tuwien.ac.at Datum:

[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.

Re: [Wien] Crystal structure that XCrySDen cannot visualize

Dear Pablo,  If you want to visualize this structure in XCrysDen, you may try to use  x supercell  make 1x1x1 supercell with zero shift and zero vacuum and use  P when asked for lattice type.  cp case_super.struct case.struct  and try it again in XCrysden HTH  Tomas  "Dear

Re: [Wien] generate-equivalent-positions-using-symmetry-operation

Dear Amir,  The matrices for symmetry operations are meant so that  you multiply the symmetry matrix and the column vector  of your direct coordinates  and you get a new column vector  of new coordinates of a point that is symmetrical to the original  point. Within your unit cell you can use

Re: [Wien] generate equivalent positions

Dear Amir,  At first, you should specify the structure using the Space group number  (for example in w2web or makestruct_lapw). Then, you specify only  one position and the remaining positions (belonging to the space group) are generated automatically.  Hope this helps   Tomas  " Dear

Re: [Wien] Comparison between ab inito calculation and "measurement" result

Dear Seongjae,   In addition to what Martin has written, I would like to point out that the difference between  the description of a crystal at 0 Kelvin and the same crystal at a room temperature of 300 K corresponds to the difference between two  approximations in solid state physics

Re: [Wien] (no subject)

Dear Said, Will you try to initialize in the terminal window instead? Just go to your case directory and type init_lapw With best regards Tomas -- Původní zpráva -- Od: said chibani Komu: wien@zeus.theochem.tuwien.ac.at Datum: 23. 12. 2015

Re: [Wien] Elastic constant calculation for tetragonal system

Dear Muhammad, try this link:  http://www.electrochemsci.org/papers/vol8/81112252.pdf  Best regards  Tomas  -- Původní zpráva -- Od: Muhammad Sajjad Komu: wien Datum: 16. 12. 2015 15:49:50 Předmět: [Wien] Elastic

Re: [Wien] Fwd: Strain

Dear Muhammad, I think that you need to do init_lapw manually and select the option restart from setrmt. Then x sgroup knows that your structure is different and suggest you a new structure with only 16 (I think) operations of symmetry. Best regards Tomas " I am sorry having no idea about

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

ier http://dx.doi.org/10.1080/10408436.2013.772503 Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 13:05, schrieb Tomas Kana: > Dear Martin and Gerhard, > >

Re: [Wien] question

Dear Shahid,  The name Wien2k is an abbreviation of the city of Vienna in Austria  (Wien in German) and 2k means the year 2000 - before that  the version wien97 was available.  You should definitely go to  http://www.wien2k.at/reg_user/textbooks/  and read the user's guide at 

[Wien] large deviation of atomic volume in BiNi compound

/msg10479.html Do you have any idea? Thank you in advance With best regards Tomas Kana Institute of Physics of Materials, Academy of Sciences of the Czech Republic Brno, Czech Republic BiNi hP4 H LATTICE,NONEQUIV.ATOMS: 2

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

the symmetry operations by using inequivalent atoms  (I send the structure file in attachment). The volume was still wrong but  I know the values of the forces. For the experimental  atomic volume they were at most 0.84 mRy/a.u.  With best regards  Tomas Kana  "Since you ask for

Re: [Wien] a question about the conversion from hexgonal structure to rhombohedral one

Dear Bing, if you specify rhombohedral unit cell in wien2k, you in fact should specify its hexagonal envelope see e.g. https://www.google.cz/search?q=hexagonal+rhombohedralbiw=1280bih= 907tbm=ischimgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%

Re: [Wien] probably solving the case with problem of CYZ lattice and supercell

Hello Sikander, I was thinking about the problem and I am sure that you have probably again run the init_lapw script and accepted the suggestions it gives to you. I think you must be sure that the structure file you specify as input file in x supercell is Primitive unit cell and not CYZ unit

Re: [Wien] (no subject)

Dear Sikander, The program supercell just tells you that it does not want  CYZ lattice.  You should rewrite your original cell in a Primitive lattice  (P instead of CYZ). Your original CYZ lattice is base-centered.  Rewrite the CYZ (or the number of space group) in w2web to P. Then you must

Re: [Wien] (no subject)

Hello Sikander,  Did this happen after init_lapw and run_lapw?  Did init_lapw run correctly?  I think this could be some  crude error (probably changing your structure file without  proper init_lapw afterwards). Tomas Dear All  Please help me, how to solve this problem Error in LAPW1

Re: [Wien] (no subject)

Dear Sikander, Could you send me your case.struct  file in an attachment and  the parameters of run (Rmt x Kmax, Gmax, lmax, k-points in 1st Brillouin zone)? Tomas Dear Tomas Kana Thanks for the reply, no when i give the command run_lapw -p -ec 0.1 and this run for 3 hours

Re: [Wien] C1 space group

in XCrysDen.  With best regards  Tomas  Dear Tomas Kana: Thanks for your suggestions. I will try it. But I have another question. In the set up of the crystalline structure, I tried to directly upload the crystalline file. see bellow: Use cif2struct to convert a cif file: (e.g. from

Re: [Wien] C1 space group

Dear Jinjan Ren I think that your angle alpha should be definitely 90 degrees.  The space group No. 9 in w2web editor has two possible settings. You find them if you specify 9_Bb in Lattice Type checkbox and click the  link Spacegroups from Bilbao Cryst Server just right from that checkbox. 

Re: [Wien] three-dimensional charge density

Dear Wang Yuanxu, you may try the XCrysDen code  http://www.xcrysden.org/  There, you can either visualize pre-calculated density or  compute charge density (it has plug-in into wien2k).  When computing charge density, you can choose if you want  2D charge density (Menu File / Open Wien2k /

Re: [Wien] mbj error

Dear Mourad Boujnah,  Just a guess: Do you perform a non-magnetic or a spin polarized calculation?   (in your directory you have Ferro-dos) If you initialized your structure as spin-polarized, you should use runsp_ lapw instead of run_lapw  If this is really the cause of your problem, I would

Re: [Wien] Electron density help

Dear Mamta, If you want to increase margins of your plane, you must increase the distance of X-end and Y-end of the plane from the origin. See the usersguide http://www.wien2k.at/reg_user/textbooks/usersguide.pdf  at page 127 and 128 or my recent post: 

[Wien] Crystal structure

Dear Antonio, Look at page 40 in the most recent version of Wien2k usersguide at http://www.wien2k.at/reg_user/textbooks/usersguide.pdf. In fact, you should specify the five direct coordinates of the five atoms in your basis in rhomohedral coordinates, but when specifying the unit cell, you

[Wien] REG: c/a Optimization

Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume

[Wien] help required

Dear Arqum Hashmi, In my opinion, the rotation is usually identity which means a unity matirx and you manily need to determine the translation vector that shifts the spin-up atoms to spin-down atoms. Like in BCC Chromium: 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 Regards Tomas K.

[Wien] convert

Dear MAHDI SALMANI HIRMAND, I think that you can describe hexagonal lattice using P lattice. In Wien2k, the P lattice does not mean orthogonal, it can have some angle different from 90 degrees. As far as I know, changing the letter H (hexagonal) to P does not affect the calculation if you

[Wien] error lapw0

Dear Vandao, Perhaps the command in bash shell ulimit -s unlimited before starting run_lapw could help. In case you use c-shell you write limit stacksize unlimited Tomas Dear Wien2k users, I'm having trouble calculating multilayer is happening beneath the error. help. Calculating fe4n

[Wien] Ti HCP

Hello, Would you send more information about the problem with hcp Ti? Is there a problem in LAPW0, LAPW1, LAPW2 ... ? In specifying your structure? Did you read carefully FAQs at http://www.wien2k.at/reg_user/faq/ and Wien2k Users Guide? Did you search this mailing list? With such

[Wien] translation vector

Dear Dorna Foroughpour, If you need an antiferromagnetic calculation, I would start making the structure in w2web llike this: The number of space group 216 F-43m instead of primitive lattice P. Then you give your atoms as A: 0,0,0 B: 1/4, 1/4, 1/4 Initialize this zinc blende

[Wien] for the second time problem with w2webError - Failed to open file

tried to use different port numbers (7891,7892,.) but after the login i have the same problem : Error - Failed to open filei do not know where is the problem? and how can i overcome it? thanks 2010/12/15 Tomas Kana kana at seznam.cz Dear Sufyan Naji, I would go to your home

[Wien] for the second time problem with w2webError - Failed to open file

Dear Sufyan Naji, I would go to your home directory and remove the whole w2web directory rm -r ~/.w2web Then I would start w2web again and if the port 7890 is already in use, then I would try to use port 7891 or 7892. Maybe this helps Tomas Dear prof Blaha , Dear

[Wien] RMT in MnPt3

Dear Wien2k users, I wonder what values of RMT radii for Mn are still safe for Mn in MnPt3 (AuCu3 structure), space group 2221_Pm-3m, lattice constant 7.356703 bohr. I need 7 % volume reduction and my w2web interface suggest RMT 2.40 for both Pt and Mn. I wonder if this is good choice. In

[Wien] RMT in MnPt3

Dear prof. Blaha, Thank you for your reply. My RKmax is 8.8. Tomas Kana You did not mention what your RKmax value is. This is more important than the RMTs. Of course, by changing RMTs for Mn you also change the effective RKmax for Pt. In general smaller RMTs (down to 2.0 for Mn) yield more

[Wien] problem in plotting result by gnuplot

Hello Donghui, The problem is probably not connected with WIEN2k, but with the Gnuplot code /or better to say in the second line of the file with gnuplot commands). In order to know more about how to set terminal in Gnuplot Just type gnuplot then type help set or help set terminal and

[Wien] : Error in lapw_mini

Dear Ghosh, Would you please check the enclosed png figure spheres.png? It seems to me you have similar problem like I had in my beginning with computational codes: taking the codes as black boxes and not realizing they are stupid (although written by intelligent people). You probably