Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

what are these? On Sun, 28 Apr 2024 at 20:06, delamora mailto:delam...@unam.mx>> wrote: Use the command; hex2rhomb hexagonal to rhombohedral De: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> en nombre de shamik chakrabarti mailto

Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

Use the command; hex2rhomb hexagonal to rhombohedral De: Wien en nombre de shamik chakrabarti Enviado: domingo, 28 de abril de 2024 08:00 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2 Dear

Re: [Wien] ABNiO_4

Thank you Professor Marks and Professor Blaha, A mentioned before I ran these two systems -- Graphene + M ABNiO4 -- but this time I ran them First without "-min" then with "-min" -- For Graphene + M it took many cycles, but it finally converged. The same for ABNiO4 but it took many more cycles,

[Wien] ABNiO_4

08.03.2024 21:26, delamora wrote: > I am trying to add atoms on top of graphene. > Since it is a weak bond I need to use Non Local Van der Waals functional > so I add Grafeno-M.innlvdw > and run > nohup run -p -nlvdw -NI & > and then > nohup run -p -nlvdw -NI -min -fc 1 &a

[Wien] Graphene + M

Dear WIEN2k community I am trying to add atoms on top of graphene. Since it is a weak bond I need to use Non Local Van der Waals functional so I add Grafeno-M.innlvdw and run nohup run -p -nlvdw -NI & and then nohup run -p -nlvdw -NI -min -fc 1 & What happens is that the forces start to increase,

Re: [Wien] Graphene + M

e Marks (Laurie) Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu> https://scholar.google.com/citations?user=zmHhI9gJ=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Thu, Feb 2

[Wien] Graphene + M

Dear WIEN2k community I am trying to add atoms on top of graphene. Since it is a weak bond I need to use Non Local Van der Waals functional so I add Grafeno-M.innlvdw and run nohup run -so -p -nlvdw -NI -min -fc 1 & What happens is that when M is above C the system converges. But if M it is put

Re: [Wien] NbNiO3 antiferromagnetic

3 index of atom, number of l, l ... Edit case.indm and inorb and sort the atoms properly (don't forget also to sort the U values). PS: rm *.dmat* *.vorb* Regards Am 03.02.2024 um 03:31 schrieb delamora: > Dear WIEN2k users; > I am calculating NdNiO3 > I did a ferromagnetic ca

[Wien] NbNiO3 antiferromagnetic

Dear WIEN2k users; I am calculating NdNiO3 I did a ferromagnetic calculation without any problems. I wanted to calculate the antiferromagnetic case, so I splited the 4 Nd positions into 2 up and 2 dn, and when I ran the system, I had a problem; In the second cycle, when the 'orb -up' was

Re: [Wien] DOS energy range

Thank you, I changed the energy range in case.int and it worked Pablo Did you also change the energy range in case.int ??? Did you rerun x lapw1; x lapw2 -qtl; x tetra AFTER you changed the case.in1 file ? Am 07.11.2023 um 01:15 schrieb delamora: > D

[Wien] DOS energy range

Dear WIEN2k community, To enlarge the DOS energy range, one has to enlarge the "de" in case.in1 K-VECTORS FROM UNIT:4 -9.01.533 emin / de (emax=Ef+de) / nband de; 1.5 => 4.5 --- but the range increases to "min" -12eV, max 7eV is there a way to have "min"

Re: [Wien] XCrySDen

2023-08-09 at 18:36 +, delamora wrote: > I am having problems with XCrySDen; the figures and the letters are > very small. > I have the Fedora Linux; > --- > Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27 > 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU

[Wien] XCrySDen

elease. Best regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Wed, 2023-08-09 at 18:36 +, delamora wrote: > I am having problems with XCrySDen; the figures and the letters are > very small. > I have the Fedora Linux; > --- > Linux fedora 6.4.7-100.fc37.x86_64 #1 SM

[Wien] XCrySDen

I am having problems with XCrySDen; the figures and the letters are very small. I have the Fedora Linux; --- Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux --- In earlier versions I did not have this problem Saludos

Re: [Wien] WIEN2k 23.2

een, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Jul 17, 2023, 13:43 delamora mailto:delam...@unam.mx>> wrote: In this version there are changes, where I can find about them? For example, in Gd_1.25 Sr_0.75 Ni O_4 after "init" I got R-MT*K-MAX

[Wien] WIEN2k 23.2

In this version there are changes, where I can find about them? For example, in Gd_1.25 Sr_0.75 Ni O_4 after "init" I got R-MT*K-MAX=5.96 GdSrNiO4-3.klist; 1 2 2 7 28 8.0 -7.0 1.5 147 k, div: ( 7 7 2) 2 2 6 728

Re: [Wien] running with Hubbard U

) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://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 Mon, Jul 17, 2023, 13:30 delamo

Re: [Wien] running with Hubbard U

edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sun, Jul 16, 2023, 19:38 delamora mailto:delam...@unam.mx>> wrote: Prof Blaha, Thank again for your reply. I found what was wrong; In GdSrNiO4.struct the ato

Re: [Wien] running with Hubbard U

r commands. Eventually, edit $WIENROOT/runsp and put -xf in the first line. This gives you a lot of output, but one can trace what happens towards the end and where it happens. (Eventually you also need to do this with $WIENROOT/x). Am 12.07.2023 um 19:50 schrieb delamora: Prof Blaha, Thank for yo

Re: [Wien] running with Hubbard U

Prof Blaha, Thank for your reply; -- Did you check case.inorb and indmc ? ***yes, they seem fine Check case.dmatup and dn. ***I do not know what to check, but they seem right Can you use the grep command on the commandline ? ***yes Am 12.07.2023 um 04:30 schrieb delamora: I am

[Wien] running with Hubbard U

I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4 So I have the struct file then I initiate the calculation then I run init_orb -orb So with this it should run correctly so I put nohup runsp -orb -p & it stops at the second iteration, after lapw0; - LAPW0 END grep: No existe

[Wien] APW+lo orbitals

Dear Community, When I have large Rmt >2.3 I get a message that I need to add lo (local orbitals), what I did was to reduce Rmt = 2.3, and the message disapeared. I did this in order to avoid the addition of these orbitals, since I did not know how to include them. Now I see that "lo" are

Re: [Wien] DMFT

either TRIQS as suggested before or DFT+eDMFT: http://hauleweb.rutgers.edu/tutorials/Overview.html For me, the DFT+eDMFT was easier to install, but it may depend on the software you already have on the machine. Best regards, Sylwia W dniu 09.07.2021 05:24, delamora napisał(a): > Dear W

Re: [Wien] LDA+U

ou can use GGAs (or mGGA) + U. Am 31.03.2023 um 19:02 schrieb delamora: > WIEN2k community, > The Hubbard U is related in the Usersguide as LDA+U, does it mean that > it should be used with LDA and not with GGA? > > I have always used the Hubbard U

[Wien] LDA+U

WIEN2k community, The Hubbard U is related in the Usersguide as LDA+U, does it mean that it should be used with LDA and not with GGA? I have always used the Hubbard U with GGA (PBE) Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] LDA+U

WIEN2k community, The Hubbard U is related in the Usersguide as LDA+U, does it mean that it should be used with LDA and not with GGA? Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] XCrySDen Version: 1.6.2

The only difference is semishared => shared De: Wien en nombre de delamora Enviado: viernes, 24 de marzo de 2023 06:28 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] XCrySDen Version: 1.6.2 Dear WIEN2k community I am having trouble with XCryS

[Wien] XCrySDen Version: 1.6.2

Dear WIEN2k community I am having trouble with XCrySDen, if I use; xcrysden-1.5.60-bin-semishared I have no problem, but if I use xcrysden-1.6.2-bin-shared +-+

[Wien] compiling the WIEN2k 23.1 version

: Re: [Wien] compiling the WIEN2k 23.1 version Do not forget to upgrade to WIEN2k_23.2, in particular for systems with atoms having a cubic point group. On 14.03.2023 18:07, delamora wrote: > Thanks Prof. Marks, > > I ran the simple Na BCC and I got > > Cholesky INFO =

[Wien] compiling the WIEN2k 23.1 version

Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://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 Mon, Mar 13, 2023, 23:33 delamo

[Wien] compiling the WIEN2k 23.1 version

just after LAPW0; -- [pablo@delamora Na-prueb]$ run LAPW0 END SECLR4 - Error grep: lapw2*.error: No such file or directory > stop error [pablo@delamora Na-prueb]$ more lapw1.error Cholesky INFO = 87 'SECLR4' - POTRF (Scalapack/LAPACK) failed. [pabl

[Wien] compiling the WIEN2k 23.1 version

I downloaded the WIEN2k 23.1 version I followed the instructions .. ./expand_lapw .siteconfig_lapw -update ../WIEN2k-21.1/ but I did not compile it so I restarted the procedure from the begining and when I came to this last command .siteconfig_lapw -update ../WIEN2k-21.1/ it was

Re: [Wien] connection with w2web

With; "perl w2web" you install w2web but with "w2web" it is running, and each time that you start your computer you need to run it, in order to allow the WIEN2k interface to work. Pablo De: Wien en nombre de zhouchao via Wien Enviado: lunes, 15 de agosto de

Re: [Wien] Bi almost cubic

Dear Gerhard, Thank for your comments. I just want to comment that I used your cell parameters but I applied the "sgroup" and I got an hexagonal cell; R LATTICE,NONEQUIV.ATOMS: 2 166 R-3m MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740 90.00

[Wien] Bi almost cubic

Dear Gerhard, The optimized cell is; --- R LATTICE,NONEQUIV.ATOMS: 1 166_R-3m MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740 90.00 90.00120.00 ATOM 1: X=0.23592070 Y=0.23592070 Z=0.23592070 ATOM 1:X= 0.76407930 Y=0.76407930 Z=0.76407930 Bi NPT=

Re: [Wien] Bi almost cubic

Saludos Pablo Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 6. Juli 2022 23:44 An: A Mailing list for WIEN2k users Betreff: [Wien] RV: Bi almost cubic Dear WIEN2k community, Its me again

Re: [Wien] Bi almost cubic

uftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 6. Juli 2022 23:44 An: A Mailing list for WIEN2k users Betreff: [Wien] RV: Bi almost cubic Dear WIEN2k community, Its me again reporting something that does not seem correct; Bi is almost cubic, next to Po, the only element with a true simple

[Wien] RV: Bi almost cubic

Dear WIEN2k community, Its me again reporting something that does not seem correct; Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell Bi unit cell parameters; R LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740

[Wien] Error in MoS2 doped with Ti

Thank you, But there is something strange; If MoS2-Ti.struct is the doped supercell but without having run "x struct", then if I do; x sgroup cp MoS2-Ti.struct_sgroup MoS2-Ti.struct init -b it does not work But if I do; x sgroup cp MoS2-Ti.struct_sgroup MoS2-Ti.struct x sgroup cp

[Wien] Error in MoS2 doped with Ti

Lawrence Marks, With "sgroup" the impurity was at the corner "0,0,0" With your instructions; -- Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO ACCEPT THE CHANGE SAY "Y" (yes). - the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was

Re: [Wien] Error in MoS2 doped with Ti

Gavin Abo and Lawrence Marks, Thanks for your answers, but I still get the same problem I make the supercell, add an impurity (Ti) calculate Rmt then I try two possibilities a) I run "sgroup" and get the new struct file b) I run "nn" get the new file and then "sgroup" and get the new file in

[Wien] Error in MoS2 doped with Ti

-c -p > & .mist(14:38:21) running dstart in single mode STOP DSTART ENDS 46.329u 0.129s 0:46.46 99.9%0+0k 0+23584io 0pf+0w -> new MoS2-Ti-3.in0 generated init_lapw finished ok Kind Regards, Gavin WIEN2k user On 7/4/2022 1:21 PM, delamora wrote: Dear Wien community, I

[Wien] Error in MoS2 doped with Ti

Dear Wien community, I am trying to dope MoS2 which is --- SG 194 a,b,c = 3.168, 3.168, 12.322 90, 90, 120 Mo: 1/3, 2/3, 1/4 S: 1/3, 2/3, 0.625 --- I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95 With "sgroup" the SG=156 P3m1 (file attached) and when I

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

I do not know if it would be large, but to compare them you need to use compatible systems, and that includes Rmt Pablo Dear Prof. Delamora, Thank you for your reply. You are right that we should keep Rmt (Li) to 1.66 for both cases

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

I would assume that if you want to compare these 2 systems in energy then you need to use the same Rmt in both systems, and it would be with 1.66, otherwise I assume that in the secont system (after Li extracction) the spheres will overlap if 1.72 is used. Now, if you have different # of atoms

Re: [Wien] oneAPI minimal software requirements

Thank you, it was installed without problem Pablo Go to https://www.fftw.org/. You may be able to get a pre-installed version, although it may not be optimal. Yes, you need fftw3 for 21.1. It is not an intel product. On Wed, Jun 8, 2022 at 1:23 PM delamora

[Wien] oneAPI minimal software requirements

Dear WIEN2k community; I am trying to compile the 21-1 version with oneAPI I run; ./check_minimal_software_requirements.sh and I get --- /usr/bin/which: no fftw-wisdom in (/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.) FFTW3 libraries: No fftw3 libraries could be

Re: [Wien] Missing packages

://launchpad.net/ubuntu/focal/+package/libxss-dev [3] https://packages.ubuntu.com/focal/libstdc++6 On 5/16/2022 4:10 PM, delamora wrote: Dear WIEN2k Comunity, I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install; perl-Math-Complex.noarch libXScrnSaver compat-libstdc++-33 I get

[Wien] Missing packages

Dear WIEN2k Comunity, I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install; perl-Math-Complex.noarch libXScrnSaver compat-libstdc++-33 I get as an answer package cannot be found Any suggestion is welcome Saludos Pablo ___ Wien

[Wien] Energy comparison

Dear WIEN2k community, To optimize the internal coordinates by minimizing the forces it should not do it with SOC. Now my question is; I want to compare a system with ferromagnetic and antiferromagnetic to see which one is more stable. Can I do it after I incorporate SOC? Saludos Pablo

Re: [Wien] Bandstructure with SO

e.com/wien@zeus.theochem.tuwien.ac.at/msg12338.html On 5/9/2022 4:41 PM, delamora wrote: Dear Wien community, I am doing a calculation with SOC, and when I try to plot the band structure without SOC spaghetti -p -up it looks fine but when I put it with SOC spaghetti -p -up -so I get a bandstructure with many vert

[Wien] Bandstructure with SO

Dear Wien community, I am doing a calculation with SOC, and when I try to plot the band structure without SOC spaghetti -p -up it looks fine but when I put it with SOC spaghetti -p -up -so I get a bandstructure with many vertical lines Is there a way to fix it? (WIEN2k-19.1) Thanks Pablo

[Wien] Install Wien2k using oneAPI

om/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-setup/using-the-command-line/specifying-the-location-of-compiler-components.html [4] https://estuarine.jp/2021/03/install-oneapi/?lang=en Kind Regards, Gavin WIEN2k user On 2/22/2022 12:2

[Wien] w2web

Dear WIEN2k community, I installed the WIEN2k and corrected what Gabin Abo suggested; dnf install compat-libstdc++-33 => dnf install libstdc++ but when I tried to run w2web I got; - $ w2web Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname module) (@INC

Re: [Wien] Instalation error

/showthread.php?203253-How-to-find-package-compat-libstdc-(contains-libstdc-so-5) [3] https://forums.fedoraforum.org/showthread.php?202686-compat-libstdc-issue On 1/26/2022 8:04 PM, delamora wrote: Dear WIEN2k community, I am trying to install the WIEN2k in Fedora, I tried Fedora 35 and later Fedora 34 so

[Wien] Instalation error

Dear WIEN2k community, I am trying to install the WIEN2k in Fedora, I tried Fedora 35 and later Fedora 34 so when I try to install the different packages; - dnf install tcsh emacs gnuplot perl-Math-Complex.noarch libXScrnSaver

Re: [Wien] Optimization of an spinel structure

have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam.

[Wien] Optimization of an spinel structure

Dear WIEN community, I am trying to optimize a spinel structure. The normal spinel AB2X4 is FCC with SG 227 A: 1/8,1/8,1/8 B: 1/2,1/2,1/2 X: x,x,x x~1/4 so it has 2 free parameters; 'volume' and 'x,x,x' but in my cases B is magnetic and it has antiferromagnetic coupling, B also forms the 3D

Re: [Wien] Problem for the bandstructure with PBE+SOC

st with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Au

Re: [Wien] Problem for the bandstructure with PBE+SOC

I calculated IrO2 as an example with WIEN2k 19.1 "run -so" and when I calculated the bands using the WIEN2k interface I do not see the comand "x lapwso -p" in the "bandstructure" section, so the bands look wierd. If I calculate the bands in the interface and after "x lapw2 -qtl -band -so" I run

Re: [Wien] Intel compilers

compiler (and MPI if you need that). [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html [2] https://www.scivision.dev/intel-oneapi-fortran-install/ On 7/16/2021 8:00 PM, delamora wrote: Thank you Gavin Abo and Laurence Marks. It seems that I can download it from Mexico

Re: [Wien] Intel compilers

port.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$> On 7/16/2021 5:28 PM, delamora wrote: Dear WIEN community; Are there free intel compilers for academic use? Thanks Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuw

[Wien] Intel compilers

Dear WIEN community; Are there free intel compilers for academic use? Thanks Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] DMFT

Dear WIEN community; I want to do a DMFT calculation. My quetion is which package is good to be used with WIEN2k That is, it is easy to install and easy to run. I say this because I had a lot of trouble to install one package in the past. Thanks Pablo

Re: [Wien] Installing WIEN2k, w2web not running

De: Wien en nombre de Pavel Ondračka Enviado: miércoles, 14 de abril de 2021 01:30 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Installing WIEN2k, w2web not running On Wed, 2021-04-14 at 06:12 +, delamora wrote: > Thank you Pavel > > I do a search > dnf sea

Re: [Wien] Installing WIEN2k, w2web not running

, there is a difference between the package with hostname utility and the missing perl package with Sys::Hostname module. The proper package should be perl-Sys-Hostname. Best regards Pavel On Tue, 2021-04-13 at 23:21 +, delamora wrote: > I have a comment at the end > Dear WIEN2k comunity,

Re: [Wien] Installing WIEN2k, w2web not running

I have a comment at the end Dear WIEN2k comunity, I am installing the WIEN2k package in a new computer, all seems to run well, except for w2web I run w2web it says; Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname module) (@INC

[Wien] Installing WIEN2k, w2web not running

Dear WIEN2k comunity, I am installing the WIEN2k package in a new computer, all seems to run well, except for w2web I run w2web it says; Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname module) (@INC contains: /usr/local/lib64/perl5/5.32

Re: [Wien] about effective mass

. But there is not a tool to search the topic - Original Message - From: "delamora" To: "wien" Sent: Monday, March 15, 2021 9:38:09 PM Subject: [Wien] [SPAM?] Re: about effective mass You could search in the mailing list... Hello, I want to find the effective mass for densitiy o

[Wien] [SPAM?] Re: about effective mass

You could search in the mailing list... Hello, I want to find the effective mass for densitiy of state using wien2k code. I searched some information on the internet and found some knowledge. it says the spaghetti file should be used for the plot of E-k

Re: [Wien] mBJ crash

r PRATTO ? Just guessing. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu<http://www.numis.northwestern.edu> On Wed, Mar 10, 2021, 13:40 delamora mailto:delam...@una

[Wien] mBJ crash

Dear WIEN2k comunity; I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms. I put RxK = 7 500 k points This system is an insulator, so after converging I did a mBJ, but the calculation stoped at cycle 18; in cycle 15ETEST: .13247691 CTEST: .0181758 in cycle 16

[Wien] Incomplete DOS

Thank you Gavin, I adjusted the case.int and it worked I am using the WIEN2k 19.1 version Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Incomplete DOS

Dear WIEN2k community, I am doing Al2O3 and the DOS stops at 7eV, in the gap In Al2O3.in1 I increased emax to 20.5 with no improvement K-VECTORS FROM UNIT:4 -9.0 20.5 74 emin / de (emax=Ef+de) / nband Pablo Struct; Title R LATTICE,NONEQUIV.ATOMS: 2 167_R-3c

Re: [Wien] View structure in a remote machine

.youtube.com/watch?v=EWkrqqnOgdo). It has a number of advantages over X11 display forwarding. Oleg From: Wien on behalf of delamora Sent: Friday, October 2, 2020 15:39 To: A Mailing list for WIEN2k users Subject: [Wien] View structure in a remote machine Dear WI

Re: [Wien] View structure in a remote machine

Re: [Wien] View structure in a remote machine I would suggest trying VNC (https://www.youtube.com/watch?v=EWkrqqnOgdo). It has a number of advantages over X11 display forwarding. Oleg From: Wien on behalf of delamora Sent: Friday, October 2,

[Wien] View structure in a remote machine

Dear WIEN2k community, I am doing calculations in a remote machine ("remote.machine") I can connect with remote.machine:7890 and with this I can do calculations in than machine but when I try to see the crystal structure, xcrysden, the image appears in "remote.machine" so I cannot see it in my

Re: [Wien] Bader

Ti d-orbitals Saludos Pablo ____ De: delamora Thank you, I will Pablo Try looking in the lecture notes on the W2k page. I am sure you will find a Based exercise. _ Professor Laurence Marks On Sat, Mar 21, 2020, 20:26 delamora mailto:delam..

Re: [Wien] Bader

ent-Gyorgi www.numis.northwestern.edu<http://www.numis.northwestern.edu> On Sat, Mar 21, 2020, 20:26 delamora mailto:delam...@unam.mx>> wrote: Dear WIEN2k community I want to do bader analysis, but I find the usersguide difficult to use for the case.inaim; The usersguide gives two

[Wien] Bader

Dear WIEN2k community I want to do bader analysis, but I find the usersguide difficult to use for the case.inaim; The usersguide gives two very different inputs, with "CRIT" or "SURF" in the first line Are these the only options? What do they mean? The first case has 5 lines and the second has 8

[Wien] Half metal, Fermi surfaces

Dear Wien2k community, I have a half metal system, a dn spin gap can be seen in the bands and DOS, but when the Fermi surfaces are calculated there are some Fermi surfaces both, up and dn, directions Cheers Pablo ___ Wien mailing list

[Wien] Ce does not converge

Dear WIEN2k community; I tried to make a spin polarized calculation the Ce metal; FCC a=b=c=5.16A with a U=5eV and also an antiferromagnetic calculation a=b=c/sqrt(2), c=5.16A Ce up; 0,0,0 Ce dn; 1/2, 1/2, 1/2 and they did not converge with cc=0.001 for the ferromagnetic calculation I did 140

Re: [Wien] Structure optimization of spinel

The spinel structure has AB2O4 There are many issues; If you dope, then you would replace some atoms by others, there you break the symmetry, no longer Fd-3m This new atoms have a different size the position of the atoms and the cell parameters would also change. Pablo

[Wien] Interplane distance optimization for graphite

Dear WIEN community, I have a technical question; I try to optimize the graphite unit cell and when I try to get the interplane axis, C axis, I get a different answer if I use GGA or LDA; with GGA I get a large value, but with LDA I get the correct answer. My intuition says that between planes

Re: [Wien] Magnetic classification?

Asunto: [Wien] Magnetic classification? Hello Wien2k users Does the magnetic classification in the Wien2k community is done according the atomic magnetic moment or the total magnetic moment? >From the following magnetic states which one is magnetic and which one is non >magnetic?

Re: [Wien] wien2k error during initialization

This seems to be a simple error, overlapping spheres, you have RMT=2.5 De: Wien en nombre de Aamir Shafique Enviado: miércoles, 31 de julio de 2019 08:41 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] wien2k error during initialization Dear wien2k

[Wien] gmin and gmax in case.outputd

I find a small error in case.outputd At the beginning of the file I see = gmin =4.8 gmax = 12.0 ... KVEC(27) = 00 -84.7329786 KVEC(28) =-3 -3 -74.842637 24 ... KVEC(

Re: [Wien] Super cell reg-LiMn2O4

I forget how to multiply... It is "formula units" that should be taken into account and not primitive cells With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms

Re: [Wien] Super cell reg-LiMn2O4

LiMn1-x NdxO4 With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive cells, 16 formula units = 112 atoms With x=0.01 = 1/100 = **1,200** => 1,400 atoms LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very

Re: [Wien] Super cell reg-LiMn2O4

LiMn1.99Nd0.01O4 This would require a supercell of 100 size, which would be very difficult to calculate due to its large size. A larger doping would require a smaller supercell At present we are working on LiMn2O4 spinel Fd-3m. Is it

Re: [Wien] Issue regarding default iteration (40) in scf calculation during mbj calculation

What I see is run -i120 if this is the case, there is a space missing, it should be run -i 120 Mensaje original De: Indranil mal Fecha: 30/5/19 1:49 PM (GMT-06:00) A: A Mailing list for WIEN2k users Asunto: [Wien] Issue regarding default iteration (40) in scf calculation

Re: [Wien] Help on Core hole calculations

See the end === So, you are saying that from this file Title P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000 ATOM -1: X=0.3550 Y=0.3550 Z=0.3550 ATOM -1:X= 0.6450 Y=0.6450 Z=0.6450 ATOM

Re: [Wien] Help on Core hole calculations

Sorry It should be P LATTICE,NONEQUIV.ATOMS: 4 => P LATTICE,NONEQUIV.ATOMS: 2 Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will

Re: [Wien] Help on Core hole calculations

Sorry It should be P LATTICE,NONEQUIV.ATOMS: 4 => P LATTICE,NONEQUIV.ATOMS: 2 Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will

Re: [Wien] Help on Core hole calculations

Thank you for your valuable feedback, I appreciate it very much. I still do not know how to create the structure file. Please see below. No. You should not run a supercell for a R structure, since this will even with 1x1x1 create a 3 times (conventional hexagonal) cell. Instead, i) remove the

[Wien] Help on Core hole calculations

Estimado Israel, You make long questions, and people do not read them What about this cell R LATTICE,NONEQUIV.ATOMS: 3 161_R3c 9.519303 9.519303 26.005203 90.00 90.00120.00 ATOM -1: X=0.1450 Y=0.1450 Z=0.1450 Fe1NPT= 781 R0=0.5000 RMT= 1.97Z:

[Wien] Optic

Dear WIEN2k community; I am trying to learn about the optical properties that can be calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite complicated. Is there a text where one can learn about this subject without too many equations? Cheers Pablo

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated. Kind regards Lawal On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora wrote: Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Your question is not clear... There are many possibilities Do you want to put two layers?

Re: [Wien] Interstitial magnetic moment

Free electrons do not contribute to the magnetic moment, this magnetic moment is due to localized electrons around atoms, but go out of the MT sphere. De: Wien en nombre de Wien2k User Enviado: viernes, 19 de abril de 2019 07:01 a. m. Para: A Mailing list for

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