Re: [Wien] changed space group of doped supercell

urie) > Department of Materials Science and Engineering, Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Thu, Jul 27, 2023, 07:50 Ashwani Kumar

Re: [Wien] changed space group of doped supercell

operations like rotations,...) > > If you put atoms randomly into a cubic box, the lattice is still cubic, > but the spacegroup will be P1. > > Am 7/27/23 um 09:26 schrieb Ashwani Kumar: > > Hello everyone, > > I am doing SCF calculation for impurity atom

[Wien] changed space group of doped supercell

Hello everyone, I am doing SCF calculation for impurity atom (single atom) doped 3x3x3 supercell(SC) calculation. I knw that doping of impurity atom in SC breaks its symmetry. To know the space group of impurity atom doped SC, x sgroup was performed and new case.struct file is

Re: [Wien] compile error after applying patches_w2k_ver21.1

allel > mpi compile were as it seems the serial must have compiled fine > indicating that the problem might be with the parallel compile settings > in siteconfig or the parallel environment on the system. > > On 1/17/2022 2:58 AM, Ashwani Kumar wrote: > > Hi, > > Program &q

[Wien] compile error after applying patches_w2k_ver21.1

Hi, Program "lapw2 -qtl" crashed during DOS calculation for 2x2x2 supercell of ABO3. Searched W2K mailing list for the solution. Found patches for lapw2 program and others. Patch for aim, nn applied and programe re-compiled without any error. Patch for lapw2 applied but program does not compile

Re: [Wien] dstart error in wien2k ver21_1

lse has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Thu, Sep 2, 2021, 11:47 Ashwani Kumar wrote: > >> Hello everyone, >> Recently, I have upgraded wien2k version (from ver19 to ver21) and OS >> ( ubuntu 18.04 to 20.04 LTS). I have followed the

Re: [Wien] dstart error in wien2k ver21_1

Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Thu, Sep 2, 2021, 11:47 Ashwani Kumar wrote: > >> Hello everyone, >> Recently, I have upg

[Wien] dstart error in wien2k ver21_1

Hello everyone, Recently, I have upgraded wien2k version (from ver19 to ver21) and OS ( ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in thread https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html i am getting the error during initialization of

Re: [Wien] Pairhess error

says exactly what the problem is: > > Your structure does not have a free parameter and cannot be relaxed. > > Try it with another example, e.g. TiO2 or a surface, ... > > > Am 3/30/21 um 1:36 PM schrieb Ashwani Kumar: > > Hi, > > I have recently re-installed wie

[Wien] Pairhess error

Hi, I have recently re-installed wien2k (for latest version) on my workstation with ubuntu 18.04 OS. Everything works fine except for pairhess program. I then cross checked with TiC example also. Case.inm file is not getting created by pairhess. Error file shows message " 'PairHe' - Error,

Re: [Wien] Energy converged but charge not converging for charged supercell

Dear Dr. Marks, (a). which functionals you recommend. (b).And how should i model it. But same method reported for Ta -doped Hafnia. EFG matches very well with experimentally determined value. Even the assysmetry parameter matched to accuracy of ~17% (assymetry parameter seems to be sensitive to

Re: [Wien] Energy converged but charge not converging for charged supercell

ve you relaxed the structure ? Is the EFG converging > to an accuracy you need. > > As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude > minimal value. > > > On 6/6/20 11:50 PM, Ashwani Kumar wrote: > > hi. > > SCF for charged supercell (added 1

Re: [Wien] Energy converged but charge not converging for charged supercell

dy else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sun, Jun 7, 2020, 15:29 Ashwani Kumar wrote: > >> Hello Dr. Marks, >>I could not explain myself due to 40 kb size limitation. I want to >>

Re: [Wien] Energy converged but charge not converging for charged supercell

2) K-points > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sat,

[Wien] Energy converged but charge not converging for charged supercell

hi. SCF for charged supercell (added 1 electron in case.in2 & 1.0 in case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy convergence but non convergence of charge distance. For rkmax 4.0 , both :ENE and :DIS converged. :ENE and :DIS outputs are attached for your reference. please

Re: [Wien] 24k points on 36processors ??. (a Fractional k-point per core)

3 MPI processes per node > with 4 OpenMP threads for each in this case. > > On Thu, 2019-12-12 at 12:28 +0530, Ashwani Kumar wrote: > > Hi, > >This is related to no. of k-points which we provide during the > > initilization. No. of k-gen points given ; 120 with shift

[Wien] 24k points on 36processors ??. (a Fractional k-point per core)

Hi, This is related to no. of k-points which we provide during the initilization. No. of k-gen points given ; 120 with shifted mesh. Irr. k-points : 24k points. Running job on 3 nodes (12 x3 processors, 48 gb x 3 Ram). Job running on 24 processors only (with granularity: 1, extrafine:1 in

Re: [Wien] Your spheres are unphsically small Error

zent-Gyorgi > www.numis.northwestern.edu > > On Tue, Dec 10, 2019, 20:39 Ashwani Kumar wrote: > >> Hi, >> As Dr. Marks pointed out earlier in thread: >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html >> <h

[Wien] Your spheres are unphsically small Error

Hi, As Dr. Marks pointed out earlier in thread: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19343.html & https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19331.html about missing of Hydrog in struct file of KHfOxalate (formula : K4Hf(C2O4)4.5H2O). Could not

[Wien] Fwd: Upgrade to WIEN2k_19.1_lapw2_error

thanks Dr. Gavin. With wien2k version 19, we could do MPI_parallelization also at cluster (but without ELPA). thanking you, A. kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Upgrade to WIEN2k_19.1_lapw2_error

Hi, I upgraded wien2k version from 16 yo 19.1 (remove earlier one, fresh installation of W2K_19.1) on 6 core(x2thread) PC. This time LIBxc, fftw3 also installed and suitable libraries linked to compiler option in site configuration (as mentioned in mailing list threads). WIEN2k_19.1 compiled

[Wien] Fwd: Lapw2_1.def ERROR

Thank you Dr. Marks for the comments. Case.struct file is attached. 1) With a largish unit cell like this you only need 1 k-point for optimization Noted. i will repeat calc. with 1 k-point for optimization. 2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF file, which I

[Wien] Fwd: Lapw2_1.def ERROR

cTJV https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44 thanks, A. kumar On Mon, Dec 2, 2019 at 2:43 PM Ashwani Kumar wrote: > Hi, >i want to calculate EFG for a oxalate compound. During structure > relaxation calculation (min_lapw), lapw2 failed

[Wien] Lapw2_1.def ERROR

Hi, i want to calculate EFG for a oxalate compound. During structure relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error file is attached with the mail. Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc

[Wien] About EFG

Hi, This is related to EFG value obtained during the SCF and Vzz calculated after EFG switch. I could reproduce DFT results of Hafnia published in article https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206 by Alonso et al. but has some doubts related to EFG value to be

Re: [Wien] ERROR forrtl: severe (24) end of file

e). thanks and best regards, On Fri, Jun 7, 2019 at 2:18 PM Ashwani Kumar wrote: > Hi, > initialization works fine in sequential step by step but shows > forrtl:severe (24) end of file when command :init_lapw -b -vxc 13 -ecut 6.4 > -numk 8000. is executed. What could be

[Wien] ERROR forrtl: severe (24) end of file

Hi, initialization works fine in sequential step by step but shows forrtl:severe (24) end of file when command :init_lapw -b -vxc 13 -ecut 6.4 -numk 8000. is executed. What could be the reason for this error. files are attached for the convenience. thanks and best regards, A. Kumar

[Wien] Struct Gener with partial multiplicity ?

**Best Wishes for Year 2019*** Hi, How to contruct a structure with fractional site occupancy by different atoms. ** formula: InEuCe(MoO4)3 Space group Name : I 41/a Tetragonal Lattice : (5.25, 5.25,

Re: [Wien] EFG: theory Vs experiment for a case

). That's why i tried my calculations for O-vacancy. thanks, A. Kumar On Wed, Dec 19, 2018 at 4:23 PM Lyudmila Dobysheva wrote: > 18.12.2018 22:38, Ashwani Kumar wrote: > > the assymetry parameter, (Vxx-Vyy)/Vzz, is zero > > (wien2k calculation) > > I just want to be sure

Re: [Wien] EFG: theory Vs experiment for a case

rse A. Thanks, A. Kumar On Wed, Dec 19, 2018 at 12:08 AM Ashwani Kumar wrote: > hi, >thanks for reply. the assymetry parameter, (Vxx-Vyy)/Vzz, is zero > (wien2k calculation) whereas i got 0.52 from TDPAC (Time dependent > perturbed angular correlation) spectroscopy for a SrTi

Re: [Wien] EFG: theory Vs experiment for a case

: 7.0, thanks, A. Kumar On Fri, Dec 14, 2018 at 11:02 PM Ashwani Kumar wrote: > Hi, > i have calculated EFG the defect structure of crystalline system from > experimental data from PAC spectroscopy. Then using WIEN2K (crystal > structure--> supercell--> defect introduced),

[Wien] EFG: theory Vs experiment for a case

Hi, i have calculated EFG the defect structure of crystalline system from experimental data from PAC spectroscopy. Then using WIEN2K (crystal structure--> supercell--> defect introduced), EFG is calculated. Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 10^21 V/m2

[Wien] C/A, Vol. optimization : Monoclinic

Hi, C/a, Volume optimization performed for Monoclinic structure (Ta-doped Hafnia). Obtained the EOS (equation of state), Bulk modulus values (from case.outputeos) but where to get the optimized lattice parameters value of monoclinic cell. Regards, A. Kumar

[Wien] Fwd: "OpenBlas" package instead of default "blas"

he support. Regards, A. Kumar -- Forwarded message - From: Ashwani Kumar Date: Mon, Nov 19, 2018 at 11:54 PM Subject: "OpenBlas" package instead of default "blas" To: Dear Dr. Pavel Ondracka, In previous thread, https://www.mail-archive.com/wien@zeus.theoc

[Wien] how to create oxygen vacancy in supercell

hello everyone, i constructed 2x2x2 BaTiO3 supercell and want to create oxygen vacancies. How it should be done. thanks, A. Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] "OpenBlas" package instead of default "blas"

will install openblas and will try to make k-point parallelization working after the current research problem. Thanks and Regards, A. Kumar On 11/19/18, Ashwani Kumar wrote: > Dear Dr. Pavel Ondracka, > In previous thread, > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at

[Wien] "OpenBlas" package instead of default "blas"

Dear Dr. Pavel Ondracka, In previous thread, https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18098.html you advised to use OpenBlas package to extract best performance from processor. Since i was having problem with wien2k installation, so i went with Dr. Gavin's set of

[Wien] Fwd: Wien2k18.2_Exercise not able to repeat

Thanks for sharing the thread. thanks , Ashwani Kumar ___ 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

[Wien] Fwd: Wien2k18.2_Exercise not able to repeat

verted to bohr value in case.struct but unit mentioned remained Ang. And i was using those values in Ang. unit untill i got doubt over the lattice parameters mentioned in the document. thanks, A. Kumar -- Forwarded message ----- From: Ashwani Kumar Date: Fri, Nov 16, 2018

[Wien] Wien2k18.2_Exercise not able to repeat

Hi, I repeated EFG calculation of In several times. EFG001 from case.scf : 1.48015 *10**21 V / m**2 (got exactly same value with winen2k version 16) EFG expected (from Example): 3.74 *10**21 V / m**2 Fermi Energy : -0.11187 Ferm. Eg expected : 0.41 Please find further information mentioned

[Wien] Fwd: Wien2k18.2_Exercises not repeatable

Hi, i am working with wien2k exercises (downloaded from wien2k websites) before i proceed with my problem of interest (SrTiO3) to be comfirtable with flags and options available in the code. I have observed the wien2k18.2 results are not exactly same as mentioned in wien exercise ppt. Recently i

[Wien] Wien2k18.2_Exercises not repeatable

l try to repeat some of the examples at wien2k17 version but please help me to understand what could have gone wrong in the calculation. thanks and regards. A. Kumar On Tue, Oct 30, 2018 at 12:09 AM Ashwani Kumar wrote: > Hi, > I was working with Wien2k exercise of TiN. I already ment

[Wien] xcrysden installed but not able to integrate with wien2k interface

do it. I am using xcrysden offline. Please help with this. thanks, Ashwani Kumar ___ 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-archiv

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

vin and Mr. Pavel for the support. thanks Ashwani Kumar On Wed, Oct 24, 2018 at 1:57 AM Ashwani Kumar wrote: > 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) fo

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

nks Ashwani Kumar On Tue, Oct 23, 2018 at 12:13 AM Ashwani Kumar wrote: > Mr. Pavel, i have just noted down your point (and will imply once i start > using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT. > Thanks Mr. Gavin. Earlier issue solved. Now lap

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

Mr. Pavel, i have just noted down your point (and will imply once i start using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT. Thanks Mr. Gavin. Earlier issue solved. Now lapw0 and lapw2 not executable which i doubt is due to LIBXC (or may not). Your previous reply

[Wien] Structural optimization, volume optimization

Hi, Working with examples of TiO2 for structrual optimization from wien2k manual. Everything executed nicely. however i want to ask wether volume optimization (x optimize) has to be done first followed by structural optimization (mini_lapw port) or vice-versa. Working with hafnia, then one of

[Wien] wien2k parallel, lapw crashed

hi, Please help me to understand what could be the reason for lapw crash. snapshot is attached with this mail. thanks, A Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Fwd: Attachement missing : Wien2k in parallel mode_error

Thanks Dr. Gavin, I have browsed through threads and found one by Dr. Subrata Jana related to wien2k in parallel mode. Downloaded the attachement shared by you. I will discuss with our IT facility expert. Thanks, A kumar -- Forwarded message -- From: Ashwani Kumar <ashw

[Wien] Attachement missing : Wien2k in parallel mode_error

hi, I am new to wien2k and trying to my best to understand/learn the usage of the code. Found wien2k mailing list an excellent platform to seek help from experienced users. But it is little difficult to post some queries due to size limit (40kb, hence sharing information in parts). In my last post

[Wien] Wien2k in parallel mode_error

In connection to earlier post. please find the attached file ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Fwd: Wien2k in parallel mode_error.

Hi, Created Hafnia 2*2*2 P-type supercell. Called super struct file to StructGen in the interface. Split one atom of Hf from equivalency, changed its Z, Symbol (Ta), saved struct file (wanted to keep dope level ≤1%). Initialization executed, hangs at NN program (for 2 days), stop with the error.

[Wien] Fwd: 2*2*2 supercell, wien2k execution in parallel

_lapw", program remains in calculating "nn" for more than two days (and stops with error). Redone whole supercell formation. This time .machine file was also prepared for wien2k execution in parallel mode. Executed On Thu, Apr 12, 2018 at 9:36 PM, Ashwani Kumar <ashwa

Re: [Wien] 2*2*2 supercell, wien2k execution in parallel

and stops with error). Redone whole supercell formation. This time .machine file was also prepared for wien2k execution in parallel mode. Executed On Thu, Apr 12, 2018 at 9:36 PM, Ashwani Kumar <ashwani@gmail.com> wrote: > Will it be fine to make supercell using supercell program and

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Will it be fine to make supercell using supercell program and then call it in wien2k user interface by StructGen where i can change the way i want it (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further calculation. thanks, A. Kumar On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Ku

[Wien] Change 1 atom in 2*2*2 hafnia supercell

Hi, Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one atom in the supercell. When i edit the super.struct file using vi editor , 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using xcrysden). Target Lattice type is P. I want to dope only one atom to supercell.

Re: [Wien] L2-main-QTL-B-error

thanks for highlighting the thread. thanks A. Kumar On Tue, Apr 10, 2018 at 5:31 PM, Ashwani Kumar <ashwani@gmail.com> wrote: > I browsed through subscribers list for solution of the > "L2-main-qtl-B-error". Found threads on "L2-main-qtl-B-error". Atleast

Re: [Wien] L2-main-QTL-B-error

lization and then SCF executed successfully without any error. Is there any difference between new scheme and old scheme of init_lapw. ?. On Fri, Apr 6, 2018 at 9:13 PM, Ashwani Kumar <ashwani@gmail.com> wrote: > Hi, >Aimed to calculate EFG of Hafnia (monoclinic). Got error me

[Wien] L2-main-QTL-B-error

Hi, Aimed to calculate EFG of Hafnia (monoclinic). Got error message "L2-main-QTL-B-Error". Please find the screenshots of Case.in1 file for convenience. thanks A. Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at