Re: [Wien] Query regarding wien2k_scratch directory

___ 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

Re: [Wien] band character plotting with eece

ILING-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 W

Re: [Wien] Warning during x symmetry

@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

Re: [Wien] error in exercise 6(MgO surface slab)

Try PBE instead of LDA. Which version are you using ? Which compiler ? My present version runs fine with LDA and I cannot remember that there were problems related to LDA. Peter Blaha Am 23.04.2024 um 11:35 schrieb 夏宇阳: It doesnt work with Si. Same error came out. - 原始邮件 - 发件人

Re: [Wien] SLURM cluster issues

nitialization I'd migrate (migrate_lapw) this to a supercomputer and run the scf there. Best regards -- ------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...

Re: [Wien] Question of bad E(TOP) with no error

t right? - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30 主题: Re: [Wien] Question of bad E(TOP) with no error Hi, The use of HDLOs gives you the ultimate solution for the total energy with virtually "exact" (for the given DFT function

Re: [Wien] Question of bad E(TOP) with no error

2 0.09624 0.0 0.97840 0.0 number of rad. functions per L: 3 3 3 2 2 2 What cause it? And What should i do next? Looking forward to your reply. With redards. Yuyang Xia - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期三,

Re: [Wien] Question of bad E(TOP) with no error

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://

Re: [Wien] 回复： error in exercise 6(MgO surface slab)

an use PBE and WC.They perform well. Looking forward to your reply. With regards! Yuyang Xia 发自我的手机 原始邮件 发件人： Peter Blaha 日期： 2024年4月9日周二 凌晨4:07 收件人： wien@zeus.theochem.tuwien.ac.at 主 题： Re: [Wien] error in exercise 6(MgO surface slab) Hi, Where does t

Re: [Wien] error in exercise 6(MgO surface slab)

fixed it. Peter Blaha Am 08.04.2024 um 16:43 schrieb 夏宇阳: Dear all, I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n" STOP KGEN ENDS NUMK: 1000 basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 NUMBER OF K-POINTS IN

Re: [Wien] Bug / odd behavior: Can't change some of the session information

try is not present). I've now modified checkcomplex_lapw such that it returns nothing when the struct file is missing. In essence: "session information" might give some information AFTER a calculation has been done, but is not meant to change this info. Best regards Peter Blaha A

Re: [Wien] error in lapw1

e anything wrong? With regards - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43 主题: Re: [Wien] error in lapw1 It is missing the spherical potential, case.vsp Why ?? We don't know what you have done before. Did you run the scf cycle before ?? Is

Re: [Wien] error in lapw1

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: http://www

Re: [Wien] Question in optimizing the position of a ferromagnetic material

ochem.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 P

Re: [Wien] Cholesky in supercell

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: http

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

x.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://www.imc.tuwien

Re: [Wien] Inconsistency in kgen

you can immediately "see", that this vector points "outside" the conventional "cube". In essence, this is the reason why some coordinates in carthesian coordinates are outside the "cube" (outside (0 ... 1)) I guess, this is enough "geometry" and introd

Re: [Wien] Problem with dielectric function

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] Inconsistency in kgen

rdinates are outside the "cube" (outside (0 ... 1)) I guess, this is enough "geometry" and introduction Am 22.03.2024 um 09:14 schrieb balabi via Wien: Dear Prof. Peter Blaha, I hope this message finds you well. I wanted to express my gratitude for your prompt reply

Re: [Wien] Problem with dielectric function

 0.10E+01  0.00E+00-- -- 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] Inconsistency in kgen

to find a common denominator. Am 22.03.2024 um 06:21 schrieb balabi via Wien: Dear Prof. Peter Blaha, Thank you so much for your reply. But I think you might have misunderstood me. I understand the difference between internal and cartesian coordinates. Let me take for example, Let us generate

Re: [Wien] Inconsistency in kgen

from 0-1 in kx,ky,kz. You also noted that (0,0,0) yields different eigenvalues than (1,1,1). Am 21.03.2024 um 04:39 schrieb balabi via Wien: Dear Prof. Peter Blaha, Thank you very much for your new fix. I have another question. When we generate an fbz 10x10x10 non-shifted kmesh for CaFe2As2

Re: [Wien] Inconsistency in kgen

for bct, when the divisions are not the same. The present fix is to go back to the original bravai.f and use the new basdiv.f, which enforces equal k-divisions in the bct/bco case. Thanks for checking. Peter Blaha Am 19.03.2024 um 08:09 schrieb balabi via Wien: Dear Prof. Peter Blaha, I

Re: [Wien] Verifying if the ghostbands still exists or not (no error received).

-- -- 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] Query regarding settings of Rmt*Kmax

dex.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://www.imc.tuwi

Re: [Wien] Inconsistency in kgen

Ups. Here it comes. Am 11.03.2024 um 13:26 schrieb balabi via Wien: Dear Prof. Peter Blaha Thank you so much for your reply! But I can not find your attachment of bravai.f.gz best regards

Re: [Wien] Inconsistency in kgen

putational effort), but may lead to extra inaccuracy for non-converged meshes. Peter Blaha Am 10.03.2024 um 14:48 schrieb 巴拉比 via Wien: Dear wien2k developers and users, I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm symmetry. I am trying to generate klist using kgen

Re: [Wien] ABNiO_4

e.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] Requesting your help in "running qtl in parallel mode"

-- --- 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] wien2k workshop

the references, poster presentation, scientific experience, but also gender and diversity of nationality. I'm looking forward to see those of you who were selected in Trieste and hope the others understand the difficulty and are not too depressed. Best regards Peter Blaha

Re: [Wien] Error in optimization

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://

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

ture. What I see is a new peak compared to LiFePO4 at around 35 eV whose shape is very close to the shape of Ti and not of Li. -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email:

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

. I want to get a proper Li edge As I said before, you don't get absolute positions in Telnes. You can consider the 0 eV in the plot as 55 eV for the spectrum. So you need only the 15 eV or so. -- -- Peter BLAHA, Inst.f

Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

workshops, ... -- ------- 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] How to assign kz to slab bands?

for the comment. fold2Bloch might be exactly what I need! There are papers where it is mentioned in relation to ARPES. Best, Lukasz On 2024-02-24 16:05, Peter Blaha wrote: Hi, There is no automatic tool for this. I detected surface states by an analysis of the partial charges of the atoms

Re: [Wien] How to assign kz to slab bands?

of supercells, but I don't know what to do with the vacuum. One could try to give him a supercell in z direction without vacuum and still use the eigenvectors from the supercell+vacuum calculation, but it may give complete nonsense. Best regards Peter Blaha Am 23.02.2024 um 17:02 schrieb pluto via

Re: [Wien] Wannier

the renormalization factors given in the output of a rendos calculation. Regards Peter Blaha Am 16.02.2024 um 23:28 schrieb pluto: Dear Oleg, Mikhail, dear Prof. Blaha, Thank you for the quick answers! It seems that the Alm (related to the "u") coefficient might be what I need, because

Re: [Wien] Wannier

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://www.imc.tu

Re: [Wien] Few questions about onsite hybrids and so

-so -eece work or are some other fixes needed? Best regards Pavel ___ 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] DOS with Spin-orbit coupling

he 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.ac.at

Re: [Wien] Sub: Regarding determination of optical constants and their plotting by using wien2k

___ 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 -- --- P

Re: [Wien] NbNiO3 antiferromagnetic

://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

Re: [Wien] WIEN2k fails to run: "TiC.clmsum no such file"

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://www.imc.tu

Re: [Wien] .clmsum file question

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.bl...@tuwien.ac.at

Re: [Wien] Empty orbital band character in case.qtl

eochem.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] strange(?) LOPW - Error

r, Gerhard: -- ------ 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] strange(?) LOPW - Error

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] Intels Oneapi 2024: Compiler bug ?

I usually have several different kind of cpus available. Peter Blaha Am 26.01.2024 um 15:06 schrieb Michael Fechtelkord via Wien: Hello all, I tried also to use ifx .. it works for elpa, mpich, fftw and libxc, but the compilation of WIEN2k has too many errors. With the classic compiler

[Wien] wien2k workshop

applications will be accepted ONLY through the ICTP portal: https://indico.ictp.it/event/10467 We are looking forward to welcome you in Trieste. Your organizing committee (Peter Blaha, Oleg Rubel, and Nicola Seriani) Peter Blaha

[Wien] Intels Oneapi 2024: Compiler bug ?

. Thus the question is: Is this a compiler bug or is this due to a very new fortran-standard which this version enforces ? Has anybody an even newer gfortran (higher than version 12) and can test it with this compiler ? Best regards Peter Blaha

Re: [Wien] Atomic muffin tin potential output

The muffin tin (spherically symmetric potential inside spheres, zero in interstitial) is stored in case.vsp (up/dn). It is stored as r*V in Ry (so that the first point is nearly 2*Z). Regards Peter Blaha Am 14.01.2024 um 02:14 schrieb pluto via Wien: Dear All, An electron scattering program

Re: [Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom

of n=3 for K, Li and O and n=10 for F, Al, and Si. Is there an easier way to create a in1_nmr file? Thanks in advance and happy new year to all! Best regards, Michael Fechtelkord -- --- Peter Blaha, Inst. f. Materials

Re: [Wien] WIENncm installation error

tment of Physics. Indian Institute of Technology, Kharagpur. West Bengal, India. _Pin Code_:- 721302. --- _Contact_:- 9832979985 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien

Re: [Wien] WIENncm installation error

e executing commands for WIENNCM are different from WIEN2k commands to calculate band and dos. Eagerly waiting for your suggestions for sorting out this problem. Kind Regards, Safikul Islam x.html -- --- Peter Blaha, Inst. f. Mat

Re: [Wien] WIEN2k-3233

t/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://www.imc.

[Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

ge by shift*NE, but the potential energy would also shift in opposite direction by -shift*NE, so Etot remains constant, but EIGEN not. (NE .. number of electrons) -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vien

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

65) 241-3650 (FAX) *From:* Wien on behalf of Peter Blaha *Sent:* Wednesday, November 29, 2023 4:37 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

50 (FAX) *From:* Wien on behalf of Peter Blaha *Sent:* Wednesday, November 29, 2023 2:57 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co Please list all the steps

Re: [Wien] YCo5 magnetic anisotropy calculations with GGA+U on Co

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://www.imc

Re: [Wien] WIEN2k-3233

n/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: pe

Re: [Wien] Cholesky error in slab structure

-- -- 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] lapwso segfault

KMP_SET_STACKSIZE_S(1) (somewhere at the beginning of lapwso) One could also test it with gfortran/openblas and see if the problem persists or my conclusion about a mkl error is correct. Sorry, but I'm afraid I do not know a perfect solution. Peter Blaha Am 20.11.2023 um 15:20

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

  1   2   3   4   5   6   7   8   9   10   >