[Wien] x nn (init_lapw)

Hi, is there a possibility to add the change in distance (wich is default :2) for x nn in batch mode of init_lapw.? Sincerely ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Born effective charge calculation

and my tests, either -eece or +U are better as >> GGA's overestimate. MBJ does not appear to be better. However, values are >> often not that well measured experimentally. >> >> --- >> Prof Laurence Marks >> "Research is to see what everyo

Re: [Wien] Born effective charge calculation

imentally. > > --- > Prof Laurence Marks > "Research is to see what everyone else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sat, Sep 5, 2020, 19:09 Wien2k User wrote: > >> De

[Wien] Born effective charge calculation

Dear Wien2k users, Is it more precise to use mBJ for the calculation of born effective charge or gga is sufficient? (in a case where there is no comparison values) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Ferrimagnetic/Ferrimognetic

ferromagnetism. There is no reason to redo the ferrimagnetic calculation, > since you have it already. > > > -- > *From:* Wien on behalf of > Wien2k User > *Sent:* Tuesday, July 14, 2020 1:25 AM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] F

[Wien] Ferrimagnetic/Ferrimognetic

Dear Wien2k users; we have done an SCF calculation for a compound that contains two different magnetic atoms, we oriented the spins of the two atoms in the same direction along z (ferromagnetic case) but at the end of the calculation, we found that they are moving antiparallelally

Re: [Wien] superconductor

, 184516 (2006) > > Best regards, > Hui > > Hui Wang > School of Physics & Electronic Engineering > Harbin Normal University > Shida Street No. 1 Harbin > > ------ > From: Wien2k User > Date: 2020

[Wien] superconductor

Dear WIEN2k users, Using WIEN2k, is there any way to know if a given compound is superconductor or not? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] born effective charge tensors

Dear wien2k users, I want to calculate born effective charge tensors (martix) using supercell method but in the following file in the page 23 it is mentioned that if i = j (xx yy and zz) the volume is preserved if if i / = j the volume is preserved or not ? despite that a0 b0 c0 are constant

[Wien] Raman Tensors

Dear Wien2k users, is there a method to calculate raman tensors 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:

[Wien] GLLB-SC

Dear wien2k users, is there a way to calculate the dielectric function with GLLB-SC? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] mBJ with DFT-D3

dear wien2k users; can we combine mBJ with DFT-D3 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] polarisation of non magnetic compounds

ial with a band gap should have some > polarization. > > Oleg > > On Dec 27, 2019, at 09:27, Wien2k User wrote: > > Dear Wien2k users; > > how can we know if a non-magnetic material is polarized or not? or we have > only to ca

[Wien] polarisation of non magnetic compounds

Dear Wien2k users; how can we know if a non-magnetic material is polarized or not? or we have only to calculate its polarization (BerryPI) . ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] lapw0 compilation give errors

Dear Prof. F. Tran the error was due to an overwriting of an old installation of libxc by a new one to resolve this problem, we must delete the old version or install the new one in another location Le ven. 13 déc. 2019 à 17:21, Tran, Fabien a écrit : > Did you use the same compilers for

Re: [Wien] DFT-D4

I tried several solutions trying to find a solution but in the end I found that dftd4 and dftd3 do not have the same options (dftd4 -h) i think dftd4 read input directly without for example -bj option ___ Wien mailing list

[Wien] DFT-D4

Dear Prof.P. Blaha; Is there any way to add dft-4 to WIEN2k? https://github.com/dftd4/dftd4 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] metal or semiconductor

I think you have not read my message well because I asked a single question that is very precise (so I know what I want to have as an answer) I speak about two different behaviors that were obtained by two approaches (GGA+U and (GGA+U) mBJ) for Nb or Nd, I already mentioned that it is a mistake

Re: [Wien] metal or semiconductor

mis.northwestern.edu > > On Thu, Aug 8, 2019, 17:42 Wien2k User wrote: > >> I'm sorry for the mistake but the element is the Niobium (Nb) with 4d >> partially filled states >> >> Le jeu. 8 août 2019 à 07:22, Peter Blaha >> a écrit : >> >>> N

Re: [Wien] metal or semiconductor

I'm sorry for the mistake but the element is the Niobium (Nb) with 4d partially filled states Le jeu. 8 août 2019 à 07:22, Peter Blaha a écrit : > Nd does not have 3d valence states. > > Am 07.08.2019 um 22:35 schrieb Wien2k User: > > Dear Prof. Peter BLAHA > >

Re: [Wien] metal or semiconductor

e > mBJ gives a semiconductor. > > > > Am 07.08.2019 um 19:39 schrieb Wien2k User: > > Dear Prof.Laurence Marks > > thank you very much for your reply > > > > my scientific reasoning is the following; > > i noticed that mbj and GGA+U give almost the sam

Re: [Wien] metal or semiconductor

rks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Wed, Aug 7, 2019, 18:22 Wien2k User wrote: > >> Dear Wien2k users; >> >> >> after GGA+

[Wien] metal or semiconductor

Dear Wien2k users; after GGA+U+SOC calculation, I found that the studied material is a metal ( even for a large value of Ueff ) but when I redid another calculation with mBJ based on GGA+U+SOC {mbj(GGA+U+SOC)}, I found a semiconductor. Which of these two behaviors is the most correct?

Re: [Wien] Band structure after a spin-orbit calculation

Dear Prof. Gavin Abo Thank you very much Le jeu. 1 août 2019 à 13:13, Gavin Abo a écrit : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html > On 8/1/2019 5:08 AM, Wien2k User wrote: > > Dear Prof. P. Blaha and wien2k users; > > How to plot band

[Wien] Band structure after a spin-orbit calculation

Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] new/old machines file

to think what nobody >> else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu >> >> On Sat, Jun 22, 2019, 15:35 Wien2k User wrote: >> >>> Dear Prof. P. Blaha; >>> >>> I did a test to compare the new machines file with the old fo

Re: [Wien] new/old machines file

gi > www.numis.northwestern.edu > > On Sat, Jun 22, 2019, 15:35 Wien2k User wrote: > >> Dear Prof. P. Blaha; >> >> I did a test to compare the new machines file with the old for example >> i have used 4 core CPU >> the new >> >> 1:localhost >&

[Wien] new/old machines file

Dear Prof. P. Blaha; I did a test to compare the new machines file with the old for example i have used 4 core CPU the new 1:localhost omp_global:4 . with the old ; 1:localhost 1:localhost 1:localhost 1:localhost I noticed that the calculations with the new file are slower than with the

[Wien] LAPW1 with ELPA

Dear Prof. P. Blaha, Prof. F. Tran and Prof. Gavin Abo during the compilation of SRC_lapw1 I noticed in compile.msg file that only lapw_mpi which has been compiled with ELPA should lapw1 be compiled by ELPA or only lapw1_mpi? ___ Wien mailing list

Re: [Wien] compiling error of lapw1_mpi

got lost in the > ifdef magic there so dunno. > > Pavel > > > On Fri, 2019-06-14 at 09:36 +0200, Peter Blaha wrote: > > Sorry, but I cannot reproduce this. > > > > On 6/14/19 1:10 AM, Wien2k User wrote: > > > Dear Prof. P. Blaha > > > > > > I

[Wien] Erro in compiling lapw0 and lapw0_mpi

Dear Prof. P. Blaha I got this error when compiling lapw0 and lapw0_mpi with ifort and mpiifort intel cluster edition 2018 ifort: error #10236: File not found: 'xcpot1q.o' ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] compiling error of lapw1_mpi

Dear Prof. P. Blaha I got this error when compiling lapw1_mpi with mpiifort intel cluster edition 2018 seclr4_tmp_.F(520): error #6404: This name does not have a type, and must have an explicit type. [DLCOLHS] allocate(H(DLDHS,DLCOLHS)) ^

Re: [Wien] magnetic moment with SOC calculation

Thank you very much Le sam. 4 mai 2019 à 19:15, a écrit : > yes > > On Saturday 2019-05-04 18:30, Wien2k User wrote: > > >Date: Sat, 4 May 2019 18:30:59 > >From: Wien2k User > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at>

Re: [Wien] magnetic moment with SOC calculation

c spheres, the spin component is :MMI > and the orbital component is :ORB > > > On Saturday 2019-05-04 17:53, Wien2k User wrote: > > >Date: Sat, 4 May 2019 17:53:33 > >From: Wien2k User > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwi

[Wien] magnetic moment with SOC calculation

Dear wien2k users; I have doing an LDA+U calculation and i have added spin-orbit coupling calculation. does the magnetic moment change between LDA+U and LDA+U+SOC? if it's yes, where can I find its value? Thank you ___ Wien mailing list

Re: [Wien] Interstitial magnetic moment

t; sphere. > > -- > *De:* Wien en nombre de Wien2k > User > *Enviado:* viernes, 19 de abril de 2019 07:01 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Interstitial magnetic moment > > i have a metal but I also want to interpret the value

Re: [Wien] Interstitial magnetic moment

: > No it does not. > > To work out what is going on *you* (note bold) should look at the DOS > and/or the output files, in particular case.scf2up/dn and case.scfm. > > On Fri, Apr 19, 2019 at 12:15 PM Wien2k User > wrote: > >> Dear WIEN2k users; >> >>

[Wien] Interstitial magnetic moment

Dear WIEN2k users; does a relatively large value (1muB-2muB) of the interstitial magnetic moment mean a metallic behavior of the material as a result of the presence of electrons in this region? if it is no, what is the origin of this value? ___ Wien

[Wien] electronic configuration of Lithium using PBEsol

Dear Wien2k user: x lstart does not give the electronic configuration of lithium using GGA-PBEsol. How to resolve this problem ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Metal or semimetal

Dear wien2k users: I have a question that does not have any relation with wien2k but I would be grateful if you can answer me or send me a document: When the fermi level passes slightly below the top of the valance band with the presence of a wide gap, this indicates a metal or semimetalic

Re: [Wien] Problem with DOS

-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 14.01.2019 23:49, schrieb Wien2k User: > > Dear wien2k users: > > > > The band structure has given a very fine band but when I plot the > > corresponding density of state I can not find the pe

[Wien] Problem with DOS

Dear wien2k users: The band structure has given a very fine band but when I plot the corresponding density of state I can not find the peak corresponding to this band (or the value of this peak is less than the format of output file of dos (F?.8)) how can I get the peak value even if it is

[Wien] cococcioni's approch

Dear wien2k users; how can we estimate hubbard term of using cococcioni approch with Wien2k? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] birefringence

hotonics.com/book_page/book-preview.pdf (Equations > 2.13 and 2.15) > [6] > https://nanoed.tul.cz/pluginfile.php/1598/mod_resource/content/1/Optick%C3%A9%20vlastnosti%20krystal%C5%AF.pdf > (slide 5) > > > On 12/4/2018 5:54 PM, Wien2k User wrote: > > Dear Wien2k users; >

[Wien] birefringence

Dear Wien2k users; for a tetragonal material, the birefringence is given by : delta_n=n_xx-n_zz or delta_n=n_zz-n_xx ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] GLLB-SC potential

Dear Professor; I used this file but I got the following errors: :command not found. :command not found. :command not found. set: Variable name must contain alphanumeric characters. I tried to see what the error was but I could not correct them Le dim. 25 nov. 2018 à 18:12, a écrit : > Dear

Re: [Wien] GLLB Fermi-Energy

viously saved your calculation as > gllb) > > > On Saturday 2018-09-08 16:51, Wien2k User wrote: > > >Date: Sat, 8 Sep 2018 16:51:40 > >From: Wien2k User > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Maili

Re: [Wien] GLLB Fermi-Energy

ding to "save_lapw solid_GLLB" in [1]) or your step 2 below > (corresponding to save blablabla in [1]). > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html > > On 9/8/2018 7:12 AM, Wien2k User wrote: > > Dear prof. F. Tran

Re: [Wien] GLLB Fermi-Energy

ted these two scf files? > > > On Saturday 2018-09-08 05:57, Wien2k User wrote: > > >Date: Sat, 8 Sep 2018 05:57:08 > >From: Wien2k User > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WI

[Wien] GLLB Fermi-Energy

Dear Prof. F. Tran; After a GLLB calculation I found two fermi energy values that come from case.scf and gllb.scf respectively Which one I have to take to insert it in the cas.insp file? Thank you in advance ___ Wien mailing list

Re: [Wien] Electronic band structure (GLLB)

) restore -f solid_GLLB > 7) calculate DOS or band structure as usual > > One more thing: when executing "x lapw1" or "x lapw2" for DOS > or band structure, the option "-gllb" is not necessary. > > FT > > On Thursday 2018-09-06 19:23, Wien2k U

[Wien] Electronic band structure (GLLB)

Dear Prof. P. Blaha and Wien2k users; after a GLLB calculation , I analyze the gap by "analyze option" and I found a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band structure I found a band overlap (no bandgap)!!! have you a suggestion to resolve this problem? I note that I used

Re: [Wien] ferrimagnetic

*Dear Dr. Gerhard H. FecherThank you very much for your replay* 2018-05-21 19:25 GMT+02:00 Fecher, Gerhard : > Increase the number of k points and see what happens > > > > Btw, an ferrimagnet may also exist if the atoms are of the same kind, it > is a matter of symmetry, >

[Wien] ferrimagnetic

Dear Wien2k Users; I made an antiferromagnetic calculation by a creation of a supercell and with opssed orientation of spin directions using runsp but I found that the total moment is not zero but its value is of (0.05), can i consider the material as ferrimagnetic or it is antiferromagnetic

Re: [Wien] Hund's Exchange parameter (J)

Thank you Dr. Gavin Abo I agree that the occupation for spin-up (the addition of an electron) is 4 and 5 ε3d_up = (4*0.109629972+5*0.126221709)/9 = 0.1188476037 but when we remove an electron for spin-Dn we have to put 4 and 3 or 4 and5? ε3d_dn = -(4*-0.292400769+(5or3)*-0.274004694)/ ...

Re: [Wien] Hund's Exchange parameter (J)

for the spin-up and we removed a electron for spin-dn and we calculate the difference Eup_3d-Edn3d for a one calculation that's what I did Is this correct? thank you in advance 2018-05-12 14:28 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Prof. Tran and WIEN2k users; &g

Re: [Wien] Hund's Exchange parameter (J)

think that this relationship is reversed?) or my reasoning is wrong and I have to review my calculations? Thank you in advance 2018-05-11 18:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Thank you very much > > 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com&g

Re: [Wien] Hund's Exchange parameter (J)

Thank you very much 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Prof. P. BLAHA and WIEN2k users; > > I want to estimate the effective value of Hubbard term "Ueff=U-J" > > Can the Hund's Exchange parameter (J) be ne

[Wien] Hund's Exchange parameter (J)

Dear Prof. P. BLAHA and WIEN2k users; I want to estimate the effective value of Hubbard term "Ueff=U-J" Can the Hund's Exchange parameter (J) be negative? Thank you very much. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] PBEsol and PBE

Dear WIEN2k users; I made an optimization of a magnetic compound with the two funtional (GGA-PBE and PBEsol) while keeping the same input parameters (RMT, RKmax, ... etc). Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while that of PBE gave me a ferromagnetic behavior. I

[Wien] Optimization of fraction of exact exchange

Dear Wien2k users: In a recently published work using Hybrid Funtional I read that the authors have optimized the fraction of exact exchange but I did not understand how to choose its optimal value My question is how to optimize the fraction of exact exchange (alpha) *.*

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

round state one. > > > On Monday 2017-08-07 13:57, Wien2k User wrote: > > Date: Mon, 7 Aug 2017 13:57:45 >> From: Wien2k User <wien2k.u...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing lis

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

for the studied material indicates that it is semimetal pending confirmation. 2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es>: > On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote: > > But for my problem is what I have to say that the material

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

confirmation of the experiment? 2017-08-07 8:38 GMT+02:00 Víctor Luaña Cabal <vic...@fluor.quimica.uniovi.es >: > On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote: > > I calculated the gap of a material whose experimental value is unknown. > > > > With GGA+U, mB

[Wien] Gap calculated with GGA+U, mBJ and HF

Dear Wien2k users; I calculated the gap of a material whose experimental value is unknown. With GGA+U, mBJ potential and GW, I found that this material is semimetal (a slight band overlap) but with HF i found it to be semiconductor of very small gap. How can I know what is the real nature of

Re: [Wien] Spin part of the magnetic susceptibility

Thank you very very much Dr. Martin Pieper 2017-07-21 13:33 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Wien2k Users; > I am still waiting for an answer from Prof P.Blaha or Wien2k users > > 2017-07-20 2:03 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>

Re: [Wien] Spin part of the magnetic susceptibility

Dear Wien2k Users; I am still waiting for an answer from Prof P.Blaha or Wien2k users 2017-07-20 2:03 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > dear wien2k users; > > > How to calculate the spin part of the magnetic susceptibility for a > ferromagnetic metal sinc

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

Thank you very much for your response How to calculate the spin part of the magnetic susceptibility for a ferromagnetic metal since the magnetic moment is different from zero. 2017-07-19 13:34 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > I did not underestimate his answer and th

[Wien] Spin part of the magnetic susceptibility

dear wien2k users; How to calculate the spin part of the magnetic susceptibility for a ferromagnetic metal since the magnetic moment is different from zero. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

I did not underestimate his answer and the proof I thanked him and I apologize if I did not convey my message well 2017-07-19 12:48 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Fecher, Gerhard > > You can answer me directly instead of asking me all these questions >

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

Wien2k User <wien2k.u...@gmail.com>: > dear wien2k user > > From the userguide we find how to calculate the magnetic susceptibility > for an insulator or a paramagnetic metal but how to calculate the magnetic > susceptibility for a ferromagnetic metal or for a ferromag

[Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

dear wien2k user >From the userguide we find how to calculate the magnetic susceptibility for an insulator or a paramagnetic metal but how to calculate the magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor? ___ W

[Wien] probelem with x lapw -band -p with w2web

Dear Prof. P. Blaha; I inform you that there is a problem with the command x lapw -band -p with w2web, the calculation starts in the home/user directory and not in the calculation directory. I note that this command works well on terminal. ___ Wien

[Wien] -quota option

Dear Prof P.Blaha and wien2k users; How to choose XXX k-point for the -quota XXX option because the calculation exceeds the capacity of 1 TB I tried with XXX = 100 and 999 but the problem persists ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] The unit of -kbT option

Dear Wien2k users; The unit of -kbT "xxx" in NMR calculation is mRy or Ry. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] estimation of magnetic susceptibility

18:44 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Thank you very much Prof P. Blaha. > > 2017-06-22 12:45 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > >> Dear Wien2k Users; >> I am still waiting for an answer from Prof P.Blaha or Wien2k users. &g

Re: [Wien] estimation of magnetic susceptibility

Thank you very much Prof P. Blaha. 2017-06-22 12:45 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Wien2k Users; > I am still waiting for an answer from Prof P.Blaha or Wien2k users. > > "How can I estimate the magnetic susceptibility for a metalic compound > wi

Re: [Wien] estimation of magnetic susceptibility

Dear Wien2k Users; I am still waiting for an answer from Prof P.Blaha or Wien2k users. "How can I estimate the magnetic susceptibility for a metalic compound with Wien2k?" 2017-06-18 17:57 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Wien2k users, > > How ca

[Wien] estimation of magnetic susceptibility

Dear Wien2k users, How can I estimate the magnetic susceptibility for a metalic compound with Wien2k? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Problem with MPI

Dear Professor P. BLAHA I used the following parallel_options file and the problem was solved: setenv TASKSET "no" setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_" 2017-05-16 18:01 GMT+02:00 W

Re: [Wien] Problem with MPI

thank you for your answer but is there a problem in my machines files? 1:localhost:8 granularity:1 extrafine:1 2017-05-16 17:40 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear wien2k users: > > I always wait for your comments and I also inform you that calculation > wi

Re: [Wien] Problem with MPI

. this is the machinefile 1:localhost:8 (because i have i7 with 8 cores) granularity:1 extrafine:1 How to resolve this problem please 2017-05-16 10:26 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear wien2k users: > > I started a calculation with *shared* memory ma

[Wien] Problem with MPI

Dear wien2k users: I started a calculation with *shared* memory machines file 1:localhost:8 (because i have i7 with 8 cores) granularity:1 extrafine:1 the part LPW1 works well but that of LAPW2 stops with the following error LAPW0 LAPW1 LAPW2 - FERMI; weights written @: Expression

[Wien] SRC_w2w

Dear users: I think that the source file of wien2wannier is not complete because there are not the lib lib and libr files in the SRC_w2w directory that are essential to compile it. Do you have any comments? ___ Wien mailing list

[Wien] Need help for calculating Ueff

Dear Prof. Blaha and Wien2k users, I want to estimate Ueff for the Mn atom (3d5) using the method described by Georg K. H. Madsen and Pavel Novak For E3d (+ 1 / 2e) (I have no problem) and configuration is; Up Dn . 3, 2, 4

Re: [Wien] A question about case.inc

UpDn . 3, 2, 4 3, 2, 3 3, -3, 23, -3, 0 stops with an error (devision on zero) 2017-03-24 3:16 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>: > Dear wien2k users; > > I want t

[Wien] A question about case.inc

Dear wien2k users; I want to estimate Ueff for the Mn atom (3d5) using the method described by Georg K. H. Madsen and Pavel Novak For E3d (+ 1 / 2e) (I have no problem) and configuration is; Up Dn . 3, 2, 4 3, 2, 4 3, -3,

Re: [Wien] How to estimate the value of Ueff for f states using LDA + U

Thank you very much Dr. Gerhard H. Fecher. 2017-03-22 12:36 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Wien2k users, > > How to estimate the value of Ueff for f states using LDA + U in the case > wheneI have no experimental value. > ___

[Wien] How to estimate the value of Ueff for f states using LDA + U

Dear Wien2k users, How to estimate the value of Ueff for f states using LDA + U in the case wheneI have no experimental value. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] How to estimate the value of Ueff using LDA + U

Thank you Dr. Gerhard H. Fecher for your answer but how to estimate Ueff in the case where I have no experimental value. 2017-03-20 10:35 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Wien2k users, > > How to estimate the value of Ueff using LDA + U a h

[Wien] How to estimate the value of Ueff using LDA + U

Dear Wien2k users, How to estimate the value of Ueff using LDA + U a heusler compound. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] maximum value of Ueff in case.inorb

Dear Wien2k users, What is the maximum value of Ueff in case.inorb? Can we go beyond 0.52 Ry? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Problem with testpara

-21 15:01 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>: > Thank you very much for your answer > > I tried this change but it gives the same thing (no change is made) but > with wien2k_14 it changes and it does not give the same thing relatively to > version 16. > >

Re: [Wien] Problem with testpara

Dear Wien2k users, I am still waiting for an answer from Prof P.Blaha or Wien2k users. 2017-02-20 1:28 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Prof P.Blaha, > > I launched a calculation with 126 k-point under a cluster but when I run > the testpara_l