Re: [Wien] Fwd: unit of eval in case.in2

Please read the UG. This is not a valid question for the mailing list. Am 11.05.2024 um 10:38 schrieb shamik chakrabarti: -- Forwarded message - From: *shamik chakrabarti* Date: Thu, 9 May 2024 at 19:50 Subject: Re: unit of eval in case.in2 To: A Mailing list for WIEN2k users

Re: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall

Dear Peter, Thanks for sharing and warning us. Could you please tell when will the registration start? Regards, Pranjal Get Outlook for Android From: Wien on behalf of Peter Blaha Sent: Saturday, September 23, 2023 5:28:22 PM To: A Mai

Re: [Wien] Fwd: x spaghetti error

Most likely, irrep did not work properly. It could be it is a non-symmorphic space group (which is not implemented for k-points on the BZ-surface), or the case.irrep file is from a previous calculation, Look into case.irrep to find if there are some NAN values instead of numbers. remove

Re: [Wien] Fwd: parallel case.vector and qtl

I do not have the full info and might have missed a few things, but: Definitely there are a few bugs related to "qtl" in wien2k_21. One is related to the qtl.def file, which is produced by the x_lapw script. Please edit $WIENROOT/x_lapw. Goto "case qtl:" and edit or replace the whole qtl-b

Re: [Wien] Fwd: Severe bug in SRC_aim

Can you also edit the Makefile (and Makefile.orig) for SRC_aim in WIEN2k 21.1 so that it compiles with gfortran?  It may be enough to change the two instances of lower case .f90 under the .F.o to upper case .F90. I have not tried compiling with those changes with ifort but those changes likely

Re: [Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

Ok Sir, thank you so much. On Mon, 9 Aug 2021 at 18:52, Peter Blaha wrote: > What do you mean by "can I wait for scf convergence with 4 k-points in a > new folder > > Even in a new folder: NEVER do an init_lapw > again, but always use the previous saved files. > > mkdir new > cd new > c

Re: [Wien] Fwd: bug in qtl

Dear Prof. P. Blaha, because there are several calculation files already carried out on my pc, I have tested both scripts for nm(with & without so), sp( with & without so ) without any problem. Thank you very much H.Bouafia Le lun. 31 mai 2021 à 07:06, Peter Blaha a écrit : > I can confirm the p

Re: [Wien] Fwd: test-suite.log Error 1

This is just to let those that use libxc know that when libxc 5.1.4 is released in the near future it will have the "make check" bug fixed: https://gitlab.com/libxc/libxc/-/issues/318#note_565312189 On 4/24/2021 9:19 AM, Gavin wrote: If it is just the hyb_mgga_x_js18 functional that you see fai

Re: [Wien] Fwd: test-suite.log Error 1

If it is just the hyb_mgga_x_js18 functional that you see failing in libxc-5.1.2/testsuite/xc-run_testsuite.log, it probably can be ignored as long as you are not using the hyb_mgga_x_js18 functional.  The testsuite is also failing for me with libxc-5.1.2 and libxc-5.1.3. I have submitted a re

Re: [Wien] Fwd: test-suite.log Error 1

wrong list (not second list). *&#? autocorrect. _ Professor 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 Fri, Apr 23, 2021, 03:20 Laurence Marks wrote: > The message says: > >

Re: [Wien] Fwd: test-suite.log Error 1

The message says: See testsuite/test-suite.log Please report to li...@tddft.org This is the Wien2k list. While there is a small chance someone can help, you are fundamentally posting to the second list. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think

Re: [Wien] Fwd: qtl problem

An eigenstate in the relativistic |j, l, s, m_j> basis can be expanded in terms of the nonrelativistic |l, s, m_l, m_s> using Clebsh-Gordan coefficients. For more information see the following notes: https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf https://sciold.ui.ac.ir/~sjalali

Re: [Wien] Fwd: Query regarding the structure generation

As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb and Rb occupation due to disorder. In a simulation, you cannot have "mixed positions (or high symmetry, but you must lower the symmetry. To create such a structure, enter all position as usually, but for the mixed Pb/Rb

Re: [Wien] Fwd: Fermi level!

Are you sure that your structure is correct? Most issues like this are because you are trying something unreasonable, e.g. you have the wrong symmetry, combination of atoms etc. Have you checked that your structure is valence neutral -- if not then it will be metallic not semiconducting in general.

Re: [Wien] Fwd: Fermi level!

Of course. With TEMP EF is NOT at the VBM but usually in the gap. With TETRA EF should be at the VBM. In very fewcases it could be at the CBM due to "rounding" problems. Check (or send) the "band-ranges" and their occupations printed in case.scf2 Am 23.10.2020 um 19:34 schrieb abderrazek khir

Re: [Wien] Fwd: Fwd: how to set a particular sequence of k-path

t; > > -- Forwarded message - > > From: *fatima DFT* mailto:fatimad...@gmail.com>> > > Date: Sat, Oct 17, 2020 at 10:15 PM > > Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path > > To: A Mailing list for WIEN2k users > <mailt

Re: [Wien] Fwd: Fwd: how to set a particular sequence of k-path

schrieb fatima DFT: -- Forwarded message - From: *fatima DFT* mailto:fatimad...@gmail.com>> Date: Sat, Oct 17, 2020 at 10:15 PM Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path To: A Mailing list for WIEN2k users <mailto:wien@zeus.theochem.tuwien.ac.at>&

Re: [Wien] Fwd: how to set a particular sequence of k-path

First of all I don't understand your choice of the k-path. G-X and Y-G G-T and U-G and G-V are identical (equivalent) directions and the bandstructures are the same. Why would one plot this ? You can use only the unique directions (X-G-Z-R-G_T), but twice as many points to make crossings/no

Re: [Wien] Fwd: Regarding the warning in total energy

You can ignore this. On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda wrote: > > -- Forwarded message - > From: Anupriya Nyayban > Date: Sun, 6 Sep 2020, 19:38 > Subject: Regarding the warning in total energy > To: Subhasis Panda > > > Dear experts, > > I was calculating SCF for

Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

Dear P. Blaha Thank you for your help. I would like to notice that I can see lines with label :SPI001 only in the case in which I don't change the "r-index, (l,s)index" and leave zero values for them. Earlier I had used RINDEX=1 LSINDEX=2 and got only :XOP lines in the case.scfdmup file. Si

Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

Look into the case.scfdmup file. Last line with label :SPI001 contains sx,sy,sz. On 2/25/20 1:49 AM, Artem Tarasov wrote: Dear P. Blaha Now I understand that I was wrong about a location of the spin texture information (sx,sy,sz). I thought that the ":XOP" line in .outputdm is exactly what I

Re: [Wien] Fwd: Fwd: Band Edge position

Thank you very much Prof. Gavin Abo & Prof. Peter Blaha. I'll check those references. Regards Subhasis On Sat, 21 Dec 2019, 13:55 Gavin Abo, wrote: > You might have a look at Eqn (6) in [1]. It looks like that is used as > the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1) > s

Re: [Wien] Fwd: Fwd: Band Edge position

For ab inito calculations check out eg: https://doi.org/10.1021/jp508880y Am 21.12.2019 um 09:25 schrieb Gavin Abo: You might have a look at Eqn (6) in [1].  It looks like that is used as the E_CB equation in [2].  Look in [3] how pHzpc - pH = 0 in Eqn (1) simplifies to Eqn (2). There are thr

Re: [Wien] Fwd: Fwd: Band Edge position

You might have a look at Eqn (6) in [1].  It looks like that is used as the E_CB equation in [2].  Look in [3] how pHzpc - pH = 0 in Eqn (1) simplifies to Eqn (2). There are three methods to determine band edge positions.  Second method of first principle has large discrepancies between calcul

Re: [Wien] Fwd: Fwd: Band Edge position

As far as I can see from a short browse, these methods are not "ab initio". How would you calculate an "absolute electronegativity" from a DFT calculation ??? I don't even know what this combined phrase means. PS: A surface slab calculation shouldn't be too expensive Am 20.12.2019 um 17

Re: [Wien] Fwd: Lapw2_1.def ERROR

Looking at your structure, you have four oxygens (O 17 to O21) which are not really bonded to anything. For instance, the closest atoms to O17 are K4 at 2.87 Angers and O4 at 2.84 Angers. The BVS [1] for these atoms are too small, 0.2-0.4. I strongly suspect that these are really water molecules wh

Re: [Wien] Fwd: Lapw2_1.def ERROR

You provide everything except the most relevant file -- case.struct Comments: 1) With a largish unit cell like this you only need 1 k-point for optimization 2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF file, which I suspect contained partial occupancies. 3) It appears

Re: [Wien] Fwd: Error in Parallel HF

Hi, The problem is that you ran bandstructure, which produced a case.vectorhf which can not be used to start a SCF calculation with HF. If you saved your calculation before running bandstructure, then restore it (with restore_lapw) and repeat the steps ("mv", "run_kgenhf_lapw"). Then it should w

Re: [Wien] Fwd: Error in Parallel HF

Without knowing more detail it is difficult to help you. Write the commands that you entered in the terminal. On Monday 2019-10-21 08:29, Peeyush kumar kamlesh wrote: Date: Mon, 21 Oct 2019 08:29:38 From: Peeyush kumar kamlesh Reply-To: A Mailing list for WIEN2k users To: wien-requ...@zeus.t

Re: [Wien] Fwd: YS-PBE0 with -so

Thanks Gavin for the update. Yes the new version is WIEN2k_19.1 (Release 25/6/2019). I have applied your patch. Will update the status of the calculations here. Regards Bhamu On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo wrote: > WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should n

Re: [Wien] Fwd: YS-PBE0 with -so

WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not have the fix for the third bug [3]. If you would like to use my hfpara_lapw.patch for resolving the third bug [3], make sure you are using the current package dated 25/6/2019 from the download area of the WIEN2k website (as

Re: [Wien] Fwd: YS-PBE0 with -so

6.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html > > FT > > On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote: > > >Date: Fri, 9 Aug 2019 08:20:33 > >From: Dr. K. C. Bhamu > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.

Re: [Wien] Fwd: YS-PBE0 with -so

Subject: Re: [Wien] Fwd: YS-PBE0 with -so Dear Tran, (Wien2k_18.1 with mkl and fftw3.4 on a cluster). I am getting error with hf(+so) scf. What I followed is: 1. PBE+SO 2. save_lapw -d 3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7 7 5 mesh (detailed

Re: [Wien] Fwd: YS-PBE0 with -so

Dear Tran, (Wien2k_18.1 with mkl and fftw3.4 on a cluster). I am getting error with hf(+so) scf. What I followed is: 1. PBE+SO 2. save_lapw -d 3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7 7 5 mesh (detailed inputs are appended below). Here I did not increas

Re: [Wien] Fwd: YS-PBE0 with -so

Hi, A few comments: Using the "-redklist" option is for sure a very efficient way to reduce the computational cost. For post-SCF properties (optics, DOS, thermoelectric) which require more k-points than for the normal SCF calculation, the option "-newklist" is also extremely useful: after the n

Re: [Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

This shift cannot be correct. Usually it should be something like 1/2, 1/3, 1/4 or 1/6, 1/8, ... but not 0.47259 If you cannot manage, use the struct file from sgroup, But make sure that k-meshes are converged. On 5/3/19 12:01 AM, Anup Shakya wrote: Dear Prof. Blaha, As suggested by you I

Re: [Wien] Fwd:

Do you think the structure you generated is a "statistical" occupation ??? You need to generate bigger supercells (without a preferred direction as in your trial structure) and bring some "randomness" into the occupations. The smallest cell I would accept is a 2x2x2 supercell. And you can try

Re: [Wien] Fwd: Installation issue

Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved. Thanking you Indranil On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo wrote: > In your .bashrc, check if you have: > > XCRYSDEN_TOPDIR=/usr/share/xcrysden > XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden > export XCRYSDEN_TOPDIR XCRYSDEN_LIB_

Re: [Wien] Fwd: Installation issue

In your .bashrc, check if you have: XCRYSDEN_TOPDIR=/usr/share/xcrysden XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR If not, you might try that.  Make sure you kill and restart w2web after making the change to .bashrc. If that doesn't work, it may be easier

Re: [Wien] Fwd: Installation issue

yes sir. still the problem is there. No issue sir I can manually see the structures. Thanking you Indranil On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha wrote: > Did you do the killing and restart of w2web ??? > > Am 29.04.2019 um 14:24 schrieb Indranil mal: > > By using the command line "xcrysd

Re: [Wien] Fwd: Installation issue

Did you do the killing and restart of w2web ??? Am 29.04.2019 um 14:24 schrieb Indranil mal: By using the command line "xcrysden --wien_struct case.struct" I can see the structures and the view structure button is also showing in w2web. But When click on the view structure button "Requires X-Wi

Re: [Wien] Fwd: Installation issue

By using the command line "xcrysden --wien_struct case.struct" I can see the structures and the view structure button is also showing in w2web. But When click on the view structure button "Requires X-Windows system ... " message is coming. Thanking you Indranil On Fri, Apr 26, 2019 at 11:02 AM P

Re: [Wien] Fwd: Installation issue

change into a directory where you have a case.struct file. Can you open it using: xcrysden --wien_struct case.struct If yes, then xcrysden is properly installed. If you do not see the view structure button in w2web, you have to kill w2web and restart it again: ps -ef|grep w2web # this giv

Re: [Wien] Fwd: Installation issue

I have followed your suggestion and it is working except the xcrysden is not linked, can not view structures. dps@dps-lab:~$ whereis xcrysden xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz XCRYSDEN_TOPDIR=/usr/share/xc

Re: [Wien] Fwd: Installation issue

I suggest that you first do only the sequential installation. For this (and for your hardware) you don't need mpi, scalapack or elpa. Change into SRC_lapw0 and inspect the compile.msg file in more detail. You may see more informative messages then what you posted. You can also recompile again

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

FYI, the mailing list archive is like a huge FAQ list.  The case.struct always having units of bohr is one of them: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10999.html On 11/15/2018 1:56 PM, Ashwani Kumar wrote: Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.7

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

Maybe try running siteconfig like for the first time by removing the WIEN2k_INSTALLDATE file in your WIEN2k install folder [1,2], for example in a terminal: [liveuser@localhost WIEN2k]$ rm WIEN2k_INSTALLDATE [liveuser@localhost WIEN2k]$ ./siteconfig Then, try selecting no for LIBXC like in my

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

Dear Ashwani, the problem is that the libxc modules are not installed in /usr/include on Fedora (and some other distros). This is kinda stupid (but the rationale being that the mod files are not headers in the standard sense, but rather a binary (compiler and arch dependent) files). The are in $

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

You don't need libxc for running regular wien2k calculations. It is used only when you think you need a particular xc-functional, which is not directly supported by native wien2k. edit the Makefile in SRC_lapw0 manually and set LIBXCROOT = empty. On 10/23/18 8:25 AM, t...@theochem.tuwien.ac.at

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

Your compilation options make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include ' indicate that libxc should be installed in /usr/ Is it really the case? If not, you have to indicate in Makefile the path (variable LIBXCROOT) where libxc is located. FT

Re: [Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

I am pretty certain that you have done this wrong, double counting the +U. Unless something has changed, the default is to combine the +U with SOC via x lapwso -orb, no "-orb" in lapw1. Check how this was done for the scf iteration (in :log). _ Professor Laurence Marks "Research is to see what

Re: [Wien] Fwd: XMCD_Optic_error

Thank you very much for looking into this issue and fixing it. Yes, a student was extending optics to HELOs (to allow a proper calculation at higher excitation energies) about 2 years ago and apparently he broke the XMCD option. The fix will be included in WIEN2k_18, which I hope to release i

Re: [Wien] Fwd: XMCD_Optic_error

The XMCD calculations seem to be seriously broken in WIEN2k 17.1.  I suspect that any structure will run into an XMCD error similar to: username@computername:~/wiendata/testXMCD$ x optic -so -up  emin,emax,nbvalmax  -5.00 3.00  XMCD selected for atom 

Re: [Wien] Fwd: Wien2k in parallel mode_error.

It looks like the initialization finished okay in single mode as I see "init_lapw finished ok" in the image. The "PBS_NODEFILE: Undefined variable" indicates a problem with your parallel setup or an Linux environment setup issue. There might be a problem with how you setup your jobs file to c

Re: [Wien] Fwd:

Hi, Does the file YbB6incSO.r2v look ok (it exists and is not empty)? If not, then repeat the steps just after init_mbj_lapw with run_lapw instead of runsp_c_lapw. FT On Friday 2018-04-13 15:02, Anup Shakya wrote: Date: Fri, 13 Apr 2018 15:02:10 From: Anup Shakya Reply-To: A Mailing list for

Re: [Wien] Fwd: wannier functions

wien2wannier in WIEN2k 16.1 might be old and buggy.  Trying to get the new versions of wien2wannier and Wannier90 working with WIEN2k 16.1 might be more challenging for you.  Thus, you might have better success in using WIEN2k 17.1, using wien2wannier from the GitHub repository [ https://github

Re: [Wien] Fwd: wannier functions

You don't need wien2wannier, this is included in WIEN2k_16, but you still need wannier90 package. On 02/28/2018 07:15 AM, Jyoti Thakur wrote: Thanks for ur reply. We are using new version of Wien2k_16.1. on this site, *https://wien2wannier.github.io/ *already mentioned that;** Wienwannier 2

Re: [Wien] Fwd: wannier functions

Do you have Wannier90 package (http://www.wannier.org/download.html) installed and associated environment variables configured? Oleg On Feb 27, 2018, at 06:55, Jyoti Thakur wrote: Dear WIEN2k users, We are running the test calculations for GaAS - Wannier functions

Re: [Wien] Fwd: case.insp for -sp case

Sorry, I misinterpreted case.insp and case.inst, because I did not understand your message. In you second email you gave enough information, so that I can understand what you are doing. For a bandstructure plot you MUST NOT use :FER from case.scf2up (usually also not from dn) because most li

Re: [Wien] Fwd: case.insp for -sp case

Thank you Sir, I want to calculate band structure of the ferromagnetic case and for that, I did grep :FER on the terminal and got below :FER to put it in test.insp file: test.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603 >> TETRAH.M. should be tetrahedron method as far as I know

Re: [Wien] Fwd: case.insp for -sp case

What does it have to do with case.insp ? case.inst only provides a definition of a "starting density". Then you do your scf cycle. Did you change case.in2 during the scf cycles ? I'm not sure I understand why you have (TETRAH.M.) not in all cases ? In any case, look into the files, if so

Re: [Wien] Fwd: Re: MPI stuck at lapw0

The different runtime fractions for small and large systems is due to the scaling of the time. lapw0 scales basically linear with the number of atoms, but lapw1 scales cubically with the basisset. And here is the second problem: for your nanowire you get a matix size of about 13x13, an

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

Dear Gavin, Thank you so much. Your advice is very helpful. with regards, On Sat, Sep 23, 2017 at 7:52 PM, Gavin Abo wrote: > My opinion is that your first struct file with a = b = 30 bohr = 15.87531 > ang and c = 40 bohr = 21.16708 ang was better expect for the bond length as >

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

My opinion is that your first struct file with a = b = 30 bohr = 15.87531 ang and c = 40 bohr = 21.16708 ang was better expect for the bond length as Gerhard mentioned. I would probably put the O atoms around the center in-between z = 0 and z = 1.  In other words, the first atom at: z = 0.5

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

Dear Gavin, Gerhard & Wien2k users, I am sending the modified structure file for O2 molecule. Please have a look at it & suggest me that whether it is right. Thanks in advance. with regards, On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard wrote: > I think 4.4 Angström between two oxygen ato

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

I think 4.4 Angström between two oxygen atoms would be a rather large bond length for O2 shouldn't you give the z parameter in multiples (fractions) of the lattice parameters ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with

Re: [Wien] Fwd: Re: error in vorb

Check the format of case.inorb, it sounds like it is right for Ni but you did it wrong when you added V. --- 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] Fwd: Re: error in vorb

Dear Gavin & wien2k users, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. However, on adding U to V atom it is showing th

Re: [Wien] Fwd: Re: error in vorb

Dear Gavin, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. Should I send the struct file? with regards, On Sun, Jul 2,

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hi, The automatic procedure of relativistic splittings is implemented properly only in very simple cases. In particular, when the magnetization direction is changing, one would need different linear combinations of l+m+s. In principle you can use option 6 and provide a case.cf1 file, where

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hello, Thanks a lot for the updated files. Unfortunately, the fix appears to work only partially: 1) total f DOS from "qtl" and from "lapw2 -qtl" are now the same 2) when the magnetization direction 001 is specified in case.inso, the 5/2 and 7/2 decomposition looks correct The decomposition

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hi, Thank you very much for this bug report. I can confirm the problem. It was a nasty bug, occurring only if you have . non-spinpolarized spin-orbit calculations AND . more than one atom/cell (the first atom is always ok). The calculated partial charges (case.qtl) are all wrong except for t

Re: [Wien] Fwd: LAPW0 error using mBJ potential

Hi, Are the files case.r2v and case.vrespsum ok (are they not emtpy or do not contain NaN)? FT On Friday 2017-04-14 13:44, Marcelo Barbosa wrote: Date: Fri, 14 Apr 2017 13:44:03 From: Marcelo Barbosa Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wi

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Thanks Gavin. Its working now :) On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo wrote: > I didn't look too much into it, but it looks like your atomic positions in > are in origin 1 setting: > > Ti 0 0 0 > O 0 0 0.20806 > > I believe WIEN2k needs you to give them in the origin 2 setting [ > http://z

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Dear wien2k users, So far I have seen many papers for structural parameters of *anatase* TiO2, but all are giving the same error as described in earlier mail. In this regard, can anybody send the proper structural parameters for *anatase TiO2*. Looking forward to positive

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Your struct file is wrong. The RMTs are much too small. Ang -- Bohr ??? On 12/29/2016 01:39 PM, shamik chakrabarti wrote: -- Forwarded message -- From: *shamik chakrabarti* mailto:shamik...@gmail.com>> Date: Wed, Jul 27, 2016 at 8:01 PM Subject: Ghost band error in volume optim

Re: [Wien] Fwd: Likely source/s of stupid kgen error

.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Mittwoch, 7. September 2016 23:33 An: A Mailing list for WIEN2k users Cc: Tassie Andersen Betreff: Re: [Wien] Fwd: Likely source/s of stupid kgen error Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requ

Re: [Wien] Fwd: Likely source/s of stupid kgen error

Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' inconsistent -- should be x and z ? On Wed, Sep 7, 2016 at 3:37 PM, Peter Blaha wrote: > There is no problem with kgen. > > Your two structures are P and B lattices. > > You will never

Re: [Wien] Fwd: Likely source/s of stupid kgen error

There is no problem with kgen. Your two structures are P and B lattices. You will never be able to make identical k-meshes for them, as the BZ is different and also the size of the unit cell and number of atoms/unit cell differ by a factor of 2 (although one specifies the same lattice parame

Re: [Wien] Fwd: Likely source/s of stupid kgen error

On Wednesday, 7 September 2016, Laurence Marks wrote: > One of my students noticed an inconsistency in basdiv.f which might be > a source of a problem she has (or not), see below. For certain the > code and comments appear to be inconsistent: > > read(*,*) n > if((iarb(1).eq.1).an

Re: [Wien] Fwd: Error in dstart

Dear Sir, I tried the same but the case.in1 gets incompletely generated as given below WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.71 0.002 CONT

Re: [Wien] Fwd: Error in dstart

for WIEN2k users Asunto: Re: [Wien] Fwd: Error in dstart Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily De: Wien en nombre de Shakeel Khandy Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A

Re: [Wien] Fwd: Error in dstart

Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily De: Wien en nombre de Shakeel Khandy Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Fwd: Error in ds

Re: [Wien] Fwd: Phonopy

yes ,We got total forces at the end of scf files. in all four NO !!! You got partial forces, because the scf cycle stopped after the default of 40 cycles and -fc 0.1 was not converged and thus it never switched from partial to total forces (check your dayfile !) PHONOPY is very clever an

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces". As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago). Are you using

Re: [Wien] Fwd: Phonopy

Dear Blaha yes ,We got total forces at the end of scf files. in all four (1,2,3,4.scf) cases similar as is given below TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 1.990164939-2.355025345 -65.852619662 partial forces :FGL002: 2.ATOM

Re: [Wien] Fwd: Phonopy

phonopy (and I) has asked you if at the end of the file 2.scf there are lines (for all atoms) with :FGL0xx .. total where xx referes to atom-numbers. Yes or no ? On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote: Dear Sir, We are using the wurzite (structure) of ZnS. I know that pho

Re: [Wien] Fwd: Phonopy

Dear Luis, I gave the command for fornce minimization run -fc 0.1 thank you On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando wrote: > Dear Dr. Gupta, > >When you calculated the energy for each one of the supercells generated > by phonopy, did you use the "-fc" option for force convergence in t

Re: [Wien] Fwd: Phonopy

Dear Sir, We are using the wurzite (structure) of ZnS. I know that phonopy want primitive cell so i choose the P cell only. Yes, we have mailed the infromation which the phonopy print after the last command line that is mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf _

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ? All the best, Luis 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA : > Dear sir > I want to cal

Re: [Wien] Fwd: Phonopy

Did you check what phonopy prints at the very end > 2.scf does not contain necessary information. > Plese check if there are "FGL" lines with > "total forces" are required. Nobody can guess what happened, without more details. PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we need to identify the positions/number of atoms that c

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

Yes I should have to ask more clearly. Please see: When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we nee

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

You have to explain more clearly what is your problem with DOS. On Saturday 2016-04-23 10:45, Dr. K. C. Bhamu wrote: Date: Sat, 23 Apr 2016 10:45:22 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Fwd: Thank you Tran two mor

Re: [Wien] Fwd: Regarding L2main - QTL-B Error

26.03.2016 08:38, vishal jain wrote: During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra

Re: [Wien] Fwd: Error in running volume optimization

Most likely you do not have a complete initialization in this directory. Probably fix: x lstart(if it does not run, you need a case.inst file) x dstart x dstart -up x dstart -dn x dstart -super x dstart -super -up x dstart -super -dn ./optimize.job Am 15.03.2016 um 15:13 schrieb shamik

Re: [Wien] Fwd: Regarding DFT+U Results

No. Look at the UG. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you very much sir . I get the correct result now. I have one more query . Do I have to run  x lapw2 -up -orb -p command line or this is not necessary ? Kind Regards Paresh On Thu, Feb 25, 2016 at 12:48 PM, wrote:

Re: [Wien] Fwd: Regarding DFT+U Results

Thank you very much sir . I get the correct result now. I have one more query . Do I have to run x lapw2 -up -orb -p command line or this is not necessary ? Kind Regards Paresh On Thu, Feb 25, 2016 at 12:48 PM, wrote: > You need -orb with lapw1: > x lapw1 -up -orb -p > x lapw1 -dn -orb -p > su

Re: [Wien] Fwd: Regarding DFT+U Results

You need -orb with lapw1: x lapw1 -up -orb -p x lapw1 -dn -orb -p such that the orbital potential is also included in the Hamiltonian. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation  similar way  what I had

Re: [Wien] Fwd: Regarding DFT+U Results

Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation similar way what I had done for GGA . The PDOS for GGA are well matching with the pwscf PDOS. But GGA+U PDOS generated in w2k looking strange . Here I am providing the command prompts for GGA+U PDOS calculati

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