Re: [Wien] WIENncm installation error

  Professor Peter Blaha,                I followed your suggestion. I have adopted all the libraries and Makefiles from the WIEN2k installation directory.  Now the errors have been reduced. Only one error is coming

Re: [Wien] WIENncm installation error

e) The proper info for your system can be found in your WIEN2k compilation. Am 17.11.2023 um 15:49 schrieb Safikul Islam: Dear Professor Peter Blaha, You are right. The path of ifortran compiler was not adjusted properly in the bashrc  file. After giving the proper path of ifortran compile

Re: [Wien] Problem in All compilation

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 -- -- Peter BLAHA, Inst.f. Materials

Re: [Wien] WIENncm installation error

. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at

Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

the 4f states into core, but lower energy 5p states remain valence. Thanks again for the help! Best regards, Michael Fechtelkord Am 12.11.2023 um 23:28 schrieb Peter Blaha: Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states

Re: [Wien] Parallel LAPW1 job suspended without any error message

_ 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] Error in bandstructure using x spaghetti

//www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at W

Re: [Wien] semicore band ranges too large error: for MoSi2N4

in two calculations contained 7 cores. On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha wrote: Again, your message gets too big. You must delete the older content. --- grep :DIS in case.scf: :DIS  :  CHARGE DISTANCE      ( 

[Wien] wien2k workshop

Dear wien2k users, This is just a reminder that the deadline for "financial support" ends 18.November 2023 !!! Of course the registration keeps open for those who do not need extra support. For more info follow the workshop links on www.wien2k.at P

Re: [Wien] Speed of cluster nodes

973595   -(T*S)/2  =  -0.00328987   Chem Pot  = Bandranges (emin - emax) and occupancy:     Energy to separate low and high energystates:    0.39949 :NOE  : NUMBER OF ELECTRONS  = 1440.000 :FER  : F E R M I - ENERGY(FERMI-SM.)= ** :GMA  : POTENTIAL AND CHARG

Re: [Wien] semicore band ranges too large error: for MoSi2N4

rkmax and then run_lapw. When it crashes, show us :dis. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

Re: [Wien] semicore band ranges too large error: for MoSi2N4

file which you used. Sent from Yahoo Mail on Android <https://mail.onelink.me/107872968?pid=nativeplacement=Global_Acquisition_YMktg_315_Internal_EmailSignature_sub1=Acquisition_sub2=Global_YMktg_sub3=_sub4=10604_sub5=EmailSignature__Static_> On Tue, Nov 14, 2023 at 11:31, Peter

Re: [Wien] semicore band ranges too large error: for MoSi2N4

different directory, but nothing was changed. Just, crashing LAPW2 is postponed in some more cycles. On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha wrote: I tried your struct file, converged with RKM=6, saved, increased RKMax to 7 and continued with run_lapw. No problem. A

Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

to include the 4f states for Tl (with RMT=2.5) as valence. I would not use -ecut -11. All it produces is noise as the 4f convergence can be quite problematic and SO effects might be of importance. Best regards Peter Blaha Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord: Lieber Herr Blaha,

Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

suspicious. I can send the file by direct e-mail if you like. I do not want to make the messages for the mailing list unnecessary long. Best regards, Michael Fechtelkord* * * * * * *Peter Blaha* peter.blaha at tuwien.ac.at <mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien

Re: [Wien] semicore band ranges too large error: for MoSi2N4

to mention that since for Si-muffin tin radius 1.68, there is a huge charge leak out, I set the muffin tin raddii as:   1  42.0  2.12  2.2   2  14.0  1.68  2.1   3  7.0  1.61  1.2   4  7.0  1.60  1.2 On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha wrote: First of all

Re: [Wien] semicore band ranges too large error: for MoSi2N4

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at

Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at

Re: [Wien] Speed of cluster nodes

ue to the particular CPU cooling efficiency etc., but nothing dramatic. Or perhaps sometimes some k-points need more time? Best, Lukasz On 2023-11-07 18:42, Peter Blaha wrote: I'm not quite sure what you mean. restore your saved calculation and: i)  Reduce emax in case.inso This reduces the s

Re: [Wien] CuO crash

and compared to literature, so that you know you are doing all-right ? iii) You made a typo for the U value of Mn ( 0.0.45569 0.00) iv) For the error: Check the *.error files and also case.dayfile, case.output1up* Regards Peter Blaha -- Betreff: Re: Wien

Re: [Wien] Re-converge with smaller Ecut

-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k

Re: [Wien] DOS energy range

n@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2

Re: [Wien] WIEN2k-3233

n python 3.6 or later. Most likely, you must update your python version. Regards Peter Blaha Am 02.11.2023 um 14:56 schrieb Safae Benyoussef: Hello, I am writing to seek your assistance in testing Example 5 of the tutorial for Raspberry Pi - TaAs. I have encountered several issues while atte

Re: [Wien] init_lapw -nodstart and mBJ

-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at

Re: [Wien] Error in parallel calculation

e.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at W

[Wien] 27th WIEN2k workshop (application is open)

by early December 2023. The general deadline for all others is 5. February 2024. We are looking forward to welcome you in Trieste. Your organizing committee (Peter Blaha, Oleg Rubel, and Nicola Seriani) -- -- Peter BLAHA

Re: [Wien] Hubbard calculation

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 -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna

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

Warning:  This "travellerpoint" service (see below) is NOT an official agency for the wien2k workshop. I would not use their service, as it may be fake. Regards Peter Blaha Weitergeleitete Nachricht Betreff: Fw: Accommodation in Trieste, Italy - April 8 - 19, 20

Re: [Wien] Columns in Help files

_ 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 -- --- Pe

Re: [Wien] NEC01 charge leakage too large + adding info

ttp://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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone:

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

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at

Re: [Wien] x nn (init_lapw)

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at

Re: [Wien] band gap for structure with a defect

ien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien

Re: [Wien] Terminal closes automatically and the job terminates.

.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Ema

Re: [Wien] cif2struct

t: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwi

[Wien] 27th WIEN2k workshop (first announcement)

to welcome you in Trieste. Your organizing committee (Peter Blaha, Oleg Rubel, and Nicola Seriani) -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at

Re: [Wien] issues with FSM for noncentrosymmetric materials.

tp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://

Re: [Wien] save_lapw problem with W2WEB

=== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: h

Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

remain. So nothing to worry. -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tu

Re: [Wien] Question about units of density in density plots

ien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://

Re: [Wien] SOC value \zeta

> ___ 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] [WIEN2k BUG] lapw2_mpi crash with mbj, meta-GGAs (fix from mail-list hangs calculations)

). Follow the instructions in https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22567.html Serial (non-mpi) calculations were not affected. Best regards Peter Blaha Am 23.08.2023 um 12:17 schrieb Sergeev Gregory: Dear prof, I am user of Wien2k (Reg. ID: WIEN2k-2530). I tried

Re: [Wien] Speeding up calculations in parallel mose

SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-16530

Re: [Wien] Optimized lattice constants using pbe+U

w.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW:

Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?

25.08.2023 um 11:53 schrieb shamik chakrabarti: Dear Sir,             Should I keep 3x2x2 for a structure having less atoms along y & z -direction in comparison to x-direction? On Fri, 25 Aug 2023 at 20:46, Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: Did you do the

Re: [Wien] Error while running SCF

ien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter

Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?

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 -- ------ Peter BLAHA, Inst.f. Mater

Re: [Wien] Plotting the radial part of wave function

https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file;. However, after execute the " x lapw7" I have the following error: ERROR: UNKNOWN POST-PROCESSING TOOL 0.056u 0.153s 0:00.30 66.6% 0+0k 2072+32io 12pf+0w Would you please help me to solve this error, too? Si

Re: [Wien] SOC value \zeta

.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: htt

Re: [Wien] Plotting the radial part of wave function

/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: h

Re: [Wien] error in doing bandstructure cal

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 -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-15

Re: [Wien] hf error -monolayer

? Thanks ___ 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] hf error -monolayer

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at

[Wien] new tool for Transport with WIEN2k: LinReTraCe

s 16 (2023) (https://scipost.org/10.21468/SciPostPhysCodeb.16) Best regards -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

<https://aka.ms/AAb9ysg> *From:* Wien on behalf of Peter Blaha *Sent:* Saturday, July 29, 2023 8:23:07 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Unable to finish init_lapw. X patchsymm i

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

c.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 -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vie

Re: [Wien] hf error -monolayer

://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http

Re: [Wien] changed space group of doped supercell

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 -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email

Re: [Wien] hf error -monolayer

.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at W

Re: [Wien] calculation with lmbj potential

nce is set to 1 Ry. On Mon, 24 Jul, 2023, 2:06 pm Peter Blaha, <mailto:peter.bl...@tuwien.ac.at>> wrote: I'm not sure how you get a non-stoichimetric cell with a multiplicative number of unit cells, unless you said you want to repeat the atom at z=0. Of course, without th

Re: [Wien] calculation with lmbj potential

Ahmed: Yes, I have the relax the atomic positions using msr1 method. I my 6ql slab I have one extra Te atom that generates from sgroup. Is there any problem with that? Or it just created for symmetry purposes?? On Mon, 24 Jul, 2023, 1:56 pm Peter Blaha, <mailto:peter.bl...@tuwien.ac.at>&

Re: [Wien] calculation with lmbj potential

o think what nobody else has thought", Albert Szent-Györgyi ___ 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] calculation with lmbj potential

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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] core states in spin-polarized calculations and the open-core method

quot;effective" U, but should use U and J individually. In addition, note that with ONE U, but different starting situations, one may run into different metastable solutions, so one may need to search for the lowest energy state. Best regards Peter Blaha Am 17.07.2023 um 13:51 schrieb Ji

Re: [Wien] System Error....Couldn't write to/.

ling 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 -- ------- Peter Blaha, Inst. f. Materials

Re: [Wien] System Error....Couldn't write to/.

_ 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] running with Hubbard U

the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU V

Re: [Wien] running with Hubbard U

LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc

Re: [Wien] GHOST BANDS error

hich I run init_hf_lapw, select nband = 21 (since after calculating on WC nb_occ = 20). When I delete a line for l = 1 from in1, an error still appears. Thank you in advance, With Best Regard, Natalia Andreeva On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha wrote: I need some more i

Re: [Wien] GHOST BANDS error

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at

Re: [Wien] xxmr2d:out of memory / estimate memory consumption

uwien.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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 V

Re: [Wien] WARNING elpa_setup during lapw1_mpi

Best, Miro ___ 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] Extraction of atomic sphere potential

Prof Peter Blaha, If possible, I would like to discuss another question regarding MT-potentials. I am currently trying to work with them using .vsp and .vtotal files. From general considerations it seems obvious that the dependence V(r)*r in the hartree/bohr axes should take the Z value

Re: [Wien] error in nlvdw

1 -cc 0.0001 -min" its showing the above mentioned  error. Please suggest me the needful. . with regards, On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti wrote: XC = XC_GGA_X_B86_R EC_LDA VC_LDA On Mon, 26 Jun 2023 at 22:00, Peter Blaha wrote: Why do you have case.

Re: [Wien] error in nlvdw

tml -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k

Re: [Wien] 323 atoms, no symmetry ... is it doable ?

quot;, Albert Szent-Györgyi ___ 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 -- Peter Blah

Re: [Wien] Fwd: x spaghetti error

wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:

Re: [Wien] hf error -monolayer

ien 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 -- ------- Peter Blaha, Inst. f

Re: [Wien] ** testerror: Error in Parallel LAPW

p://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 -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] Difference in DOS and BAND graphics

You also need to check the other spin ! It looks as if you have almost a semiconductor. This is in full agreement with the published paper you quoted. mBJ or PBE+U will open a gap. Am 21.06.2023 um 10:48 schrieb Hülya Gürçay: Dear Prof. Dr. Peter Blaha, in case.scf file;  :GAP (global

Re: [Wien] Difference in DOS and BAND graphics

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 -- --- Peter Blaha, Inst. f

Re: [Wien] ** testerror: Error in Parallel LAPW

--- _______ 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/wie

Re: [Wien] calculation of surface/slab using lmbj potential

But then you need also to include -nlvdw in run_lapw, (also in the previous bulk optimization. Am 20.06.2023 um 12:08 schrieb Burhan Ahmed: To include van der waals interaction (van der calculation) On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, <mailto:peter.bl...@tuwien.ac.at>&

Re: [Wien] calculation of surface/slab using lmbj potential

* ___ 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 -- -- Peter BLAHA

Re: [Wien] Calculation of surface state using lmbj potential with SO coupling.

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 -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU

Re: [Wien] ** testerror: Error in Parallel LAPW

index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www

Re: [Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.

h for your continuous support to the community. With warm regards, Pranjal *From:*Wien *On Behalf Of *Peter Blaha *Sent:* Thursday, June 15, 2023 5:11 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation

Re: [Wien] lapw2_mpi crashes during TB-mBJ calculations for WIEN2k_23.2

  subroutine, which should be put into $WIENROOT/SRC_lapw2. Change into this directory and type gunzip l2main.F.gz make all cp  lapw2  lapw2c  lapw2_mpi  lapw2c_mpi   .. Regards Peter Blaha Am 18.06.2023 um 13:06 schrieb 髙村仁: Dear WIEN2k developers and users, I would like to share the following

Re: [Wien] Strategy for a large slab with SP and SOC

.2 and RMT 2.5. Best, Lukasz On 2023-06-16 16:45, Peter Blaha wrote: No,this is not a good strategy. From a converged non-spin-polarized calculation you cannot come (easily) to a spin-polarized solution. So   1) is only good if you want to quote how much more stable a SP solution is compare

Re: [Wien] Extraction of atomic sphere potential

The radial mesh is given as (see UG, struct file)  r_i = r0 *exp((i-1)*dx). r0 , NPT and RMT are gven in the struct file and from r_NPT=RMT=r0*exp((NPT-1)*dx) you can calculate dx. Am 16.06.2023 um 23:34 schrieb Artem Tarasov via Wien: Dear Prof Peter Blaha, thank you for your feedback

Re: [Wien] Extraction of atomic sphere potential

e.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www

Re: [Wien] Strategy for a large slab with SP and SOC

wien.ac.at/index.html -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www

Re: [Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.

ien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:

Re: [Wien] Constrained DFT for excited state calculations

en 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 -- --- Peter Blaha, Inst. f. Materials

Re: [Wien] Compile linking errors

vectorize -march=native > -ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch > -DLIBXC -I/home/victor/libxc-6.1.0/include -DFFTW3 -I/home*WIEN2k 23.2 > Install with gfortran*/victor/fftw-3.3.10/include -fopenmp -c cputim

Re: [Wien] Compile linking errors

e/victor/libxc-6.1.0/include -DFFTW3 -I/home*WIEN2k 23.2 Install with gfortran*/victor/fftw-3.3.10/include -fopenmp -c cputim.f -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.

Re: [Wien] STOP SPHBES - Error

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 -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl

Re: [Wien] lapw1 vs lapwso speed

Yundi Quan via Wien: The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and it should be much smaller than the matrix that lapwso solves. On Sunday, June 11, 2023, Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote: The speed of lapwso depends on EMAX in case.i

Re: [Wien] lapw1 vs lapwso speed

mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-1

Re: [Wien] Band gap not matching with materials project data

Looks ok. Am 07.06.2023 um 14:41 schrieb shamik chakrabarti: Dear Prof. Blaha,                          I am sending a cif file of diatomic N2 herewith this email. Kindly suggest to me if it is right. with regards, On Wed, 7 Jun 2023 at 17:43, Peter Blaha wrote: You have to simulate

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