Re: [Wien] WARNING in CHARGED CELL calculation

>> >> How can this problem be solved? Kindly let me know if any further detail >> is needed about the scf run or structure for solving the problem. Thank you. >> >> >> *Best Regards, * >> >> * Santanu Pathak* >> *Senior Research Fellow* >> *

Re: [Wien] Interstitial magnetic moment

erstitial 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? > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody el

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

. If you do not understand the terms above, enter "semi coherent interfaces" into Google and start reading! _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu

Re: [Wien] Bug in lapw2 -almd ?

Please test the following: After the lines in lapw2para (242-244 in my version if ($fermi == "EFG" ) then goto qtl endif add if ($fermi == "ALM" ) then goto qtl endif This might work On Thu, Apr 25, 2019 at 1:59 PM Laurence Marks wrote: > > Yes, almd

Re: [Wien] lapw2c tries to read an anomalous amount of data

I really doubt this has anything to do with the compiler or Wien2k. Have you looked at the system logs? You may also be able to look at nfs or similar logs. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Sz

Re: [Wien] core hole in high energy level

hem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=chLasXOzKupXvZ_pqjhmpub252M-ddPXBDnKBfJtz90=G5WLven5-LhNcgUH3dMOc7_gFy-tcLaio7q5ft_XLHA= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.

Re: [Wien] Formation energy of impurity charge states

> Finally, regarding the PRL paper by Pantelides, if I understood correctly, > their method depends for instance on removing electrons from lower bands and > adding them to higher bands. However, such a procedure is not possible in a > Wien2k calculation, or is it? > > > Best regard

Re: [Wien] Bug in lapw2 -almd ?

Yes, almd -p does not work currently. The lapw2para command needs to be altered so the vector files are combined in the same way that -qtl does. I am currently on travel, but probably someone else can provide a patch. _ Professor Laurence Marks "Research is to see what everybody else has

Re: [Wien] Bug in lapw2 -almd ?

. Alas, nobody did. Maybe some will now _ Professor Laurence Marks "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 Thu, Apr 25, 2019, 05:59 Laurence Marks wrote: > Yes, almd -p

Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

Perhaps better to say that the ferromagnetic starting point converges to a ferromagnetic fixed point. You might be able to find a local ferromagnetic solution by first converging sonewhat using runfsm, then switching to runsp. --- Prof Laurence Marks "Research is to see what everyone els

Re: [Wien] electron occupancy in dmatup/dn

GcqXWQKCIcIJV7lK2JUN0=Bgysi5Vi3GKQsJA1oTt9R9WkJs87wQO-KZaz2AAagzA=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwMFaQ=yHlS04HhB

Re: [Wien] gmin and gmax in case.outputd

As Peter says, it is more appropriate with mixing to remove them as those very large values are inconsistent. --- 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 Tue, Au

Re: [Wien] Installation of wienk

Lwmqg0=keeRucIyGFuOgw0G7elrak4DL20uxv86JaqIUBC6rng=0qDaOKjkusbXesQMyGE132reHT3gAc1wYMTvQfIHpb8= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=

[Wien] Any way to do telnes with 1 k-point?

I tried Gauss and it did not seem to want to work; TEMPS and TETRA don't seem to. Any suggestions? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst

Re: [Wien] Any way to do telnes with 1 k-point?

Thanks, I will test if it is comparable. I fear that xspec may be non- relativistic do somewhat different. --- 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 Fri, Aug 30

Re: [Wien] Strange string file in WIEN2k 19.1

Did this prevent compilation? --- 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 Thu, Aug 29, 2019, 16:59 Zhu, Jianxin wrote: > Hello, > > Inside SRC_nmr,

Re: [Wien] Strange string file in WIEN2k 19.1

<https://urldefense.proofpoint.com/v2/url?u=http-3A__cint.lanl.gov=DwMGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=fo7StSPS_0z2JhtRUNZ_BE3zAu93adUHzRwVKVOpzOE=5xdNROGB0-V35So2_56q6FhN1dZhAPSrZ5kiGkyBGa8=> > ###### > >

[Wien] Odd result (that may be correct)

states.) Does this ring a bell with anyone? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen

Re: [Wien] how to control occupancy matrix

Compare the numbers -- it should be obvious! _ Professor Laurence Marks "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, Jul 31, 2019, 00:55 Ranasinghe, Jayangani wrote: >

[Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has th

[Wien] :WARN : bad integral E= (telnes3)

would use the extend potential option (not yet sure how to use that)? Or something else... -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst

Re: [Wien] :WARN : bad integral E= (telnes3)

h energy) > TM-L edges are quite problematic anyway, at least in "correlated" oxides. > > Rerun with larger TM radii (and smaller O) and compare the spectrum. I > don't think you will see much difference. > > I've never used the extended potential option, but maybe it is ok.

Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

> state) goes somewhere else. This is the reason why the instructions say: > "either increase NE in case.in2 or put a background charge in case.inm". > > Core-hole calculations are an approximation . > > Am 31.07.2019 um 03:31 schrieb Laurence Marks: > > Maybe I am missing som

Re: [Wien] metal or semiconductor

A good question which nobody can answer for you. These questions are why we do science. _ Professor Laurence Marks "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

Re: [Wien] electronoccupancy in dmatup/dn

N.B., I should of course have said Hermitian, not symmetric. N.N.B., the extension to include spin-orbit is simple. On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks wrote: > A little math/analysis may be helpful -- with the caveat that this is my > interpretation and I am currently on

Re: [Wien] electronoccupancy in dmatup/dn

=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24=t-_GN5vjxe2Z9BCic3AZSLz1Rz8lTy19azdsfr7982E= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.num

[Wien] Relevance of "Edge Energy" in telnes3

term. Is this right? If it is, then it is not quite correct as it should, I believe, be E_core-E_Fermi. Related, I assume that the origin is E_core-E_Fermi. As a general comment, this is not "right" for EELS. The convention is to use the energy for the x-axis (unlike UPS etc). -- Professor Laurence Marks D

Re: [Wien] metal or semiconductor

What about the 4f? --- 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 Thu, Aug 8, 2019, 17:42 Wien2k User wrote: > I'm sorry for the mistake but the element is th

Re: [Wien] Parallel run problems with version 19.1

s.theochem.tuwien.ac.at>> >>> > > > >To: A Mailing list for WIEN2k users >>> > > > >> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > > > >Subject: Re: [Wien] Paral

Re: [Wien] case.inM file missing for mini in 19.1

Case.inm is always present -- without it you could never run any scf iteration. Case.inM is automatically created whenever running run*** -min or min_lapw. (In general run*** -min is faster.) "x pairhess" creates case.inM. _ Professor Laurence Marks "Research is to see what

Re: [Wien] case.inM file missing for mini in 19.1

Probably something in your command sequence created case.inM but did not use it. Unless something did not work it does not matter. Case.inm & case.inM are almost the same dating back at least 5 years, maybe 10 or more. _ Professor Laurence Marks "Research is to see what everybody

Re: [Wien] case.inM file missing for mini in 19.1

http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=133RccruBat29Zxf88UgbDEN25gcMTFYsF5yQgXuwmE=c1acYu2pXHDR8T--Do1YnOkW8cB6lOwcPl64t3TUK1Q= > -- Professor Laurence Marks Department of Materia

Re: [Wien] lapw2c tries to read an anomalous amount of data

proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=woK5GmXj7EmuNvmeBZLERexqEYJ1Gxy7yjF4sV2H1IA=alo9IkAiLLoUEnci7rmpmEVQUQzGDBtDYqmIufVhB2g= > -- Professor Laurence Marks Departme

Re: [Wien] lapw2c tries to read an anomalous amount of data

ofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=fcFIgKmYRAO8A2zFk34GnDZgH1eK_jzQR5SB1CChREg=nAvHikfKYok4yQR0vMVV_Fa44nkoxISiC4Oj7CusDDw= > -- Professor La

Re: [Wien] lapw2c tries to read an anomalous amount of data

http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=xDusGo0KphXQ04Dl6Wf9xCaKVxoL-U4kVBCyrmtP_J4=g-rsFk4xC7uHaddVQZCS2nKpLz-AyX4WWPpytDCUObI= > -- Professor Laurence Marks Department of Materia

Re: [Wien] lapw2c tries to read an anomalous amount of data

qNsJ3IaYoIt3zsG4BuXlCqwyCWaFWNojNEOe1TY=9INzrH6X_5PrnK3FqMOUluUo3eDgBEtwFhBSZShfG1I= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "

[Wien] tcsh (they've changed it!), version 6.18.01 (new kernel)

With 18.1 extrafine & granularity are broken. My current patch is to remove them, I will need to investigate further. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MUR

Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

also indicate the problem. Without the actual values you used I doubt that anyone can help you much more than this. They would need to replicate the problem in order to solve it. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody els

[Wien] impi memory leak

For reference, the impi memory leak which has been present for some years has now been repaired according to my tests, using the 2019 Update 5 version (it may have already have been repaired with Update 4). -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern

Re: [Wien] SOC Error

You first need to check the error logs using "cat *.error", and check your *.daytime, :log and other output files. Without additional information nobody can help. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has t

Re: [Wien] SOC Error

I meant *.dayfile (Google autocorrect changed it). _ Professor Laurence Marks "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, Oct 2, 2019, 08:37 Laurence Marks wrote: > Y

Re: [Wien] parallel ssh error

What does ssh vlsi1 which lapw1c give, what does "cat *.error" give in the case directory? _ Professor Laurence Marks "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 Sun,

Re: [Wien] WIEN2k Version 19.1

"/elpa etc. (Let's assume no DOS with spaces in names.) _ Professor Laurence Marks "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 Sun, Jun 16, 2019, 14:45 Gavin Abo wrote: &

Re: [Wien] WIEN2k Version 19.1

quot; |\\ > sed -e "s^_MPF_^$MPF^" |\\ > sed -e "s^_CC_^$c77^"> Makefile' > username@computername:~/Desktop/test$ ./test > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoi

Re: [Wien] Error bar and systematic and statistical error

verVpc2HBfIYTYxqIjCMalqUohM=V4hGrQtQGhLeHWT8VPmGfhuIDHql-W-0JATUWuAaoKQ= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what

Re: [Wien] Band structure sensitivity to RMT reduction

ILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=RlX8NwDrxLdClFc5cHnnfCFA8SSyQb-NusaSNuetzh8= >

Re: [Wien] Band structure sensitivity to RMT reduction

0.5% > to 0% reduction. > > Best regards > Oleg > > > On 11/5/2019 11:43 AM, Laurence Marks wrote: > > Remember, SOC is only within the RMTs, see > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at_events_ws2017

Re: [Wien] fourier coefficients in lapw2

That is not how Fortran works. a(1,je1) is not a single number when passed in a subroutine, it is an address. Therefore A(2) in the subroutine is a(2,je1) etc. Probably worth looking at some programming introductions via a web search... _ Professor Laurence Marks "Research is to see

Re: [Wien] Error in initialization step for Si example

Your struct file says it has 48 symmetry operations, but in fact only has 8. Something went wrong, probably you answered a question wrong or started with a bad file. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Al

Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=FNBOlFHjZKxWOUE7JbFz8Euj1d26nwaUGP96FSpj_v8=go40WrwaP622LVcgRSe_KrfAwQdcBNY6aynFxWuswYo= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www

Re: [Wien] Should the valence electrons configuration of charge transfer insulators be changed ?

us.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=JttOKIjEf1VP7WGsNCrpm3QfckiTsQq3JOL8gc0egSo=-M5Rb-AP_RK4gu9tX1DNo0ZriKIsnDfXs-30relocA0= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern Un

Re: [Wien] Should the valence electrons configuration of charge transfer insulators be changed ?

point.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=IaYA9EMobH_kt7vz-PIZQe9kfpg3FT2--xUJQ2Ab52I=bIndfEmmbUY8Vn29vIBEfrrBcS1ufsDySR2edvgq9uc= > -- Professor Laur

Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

hich can be unphysical. I can't see how one avoids this for a metal or a small gap insulator within standard DFT; neither the mixer nor lapw2 currently have atom occupancy constraints. Using runfsm can avoid this in some cases. _ Professor Laurence Marks "Research is to see what everybo

[Wien] Minor bug in sumpara_vresp, Wien2k 19.1

dmatFN10 = "This_file_should_be_empty" dmatFN11 = "This_file_should_be_empty" dmatFN12 = "This_file_should_be_empty" scfdmatFN= "This_too_should_be_empty" c) Do b), and also edit dmatSCF.f so it does not do anything for an empty file (proba

Re: [Wien] Volume optimization

g=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=NuY611Ip3BXdQkR_tl7uDV6bYWe3Thkdjw_jyyixmeU=lVx6kzjXifw58aeGnCA1AZUa0hFP0MbD_LxgCZ8IltQ= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern Unive

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

m.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=TXwBl4Yz-ORM41BiwhdKf8cpVl71PyDWaKjJi71_0Do= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?

Re: [Wien] Beween non spin polarized and spin polarized calculations

zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko=bBrD42N2fqruav3KZZJ_4srEBOD0c9U2ZW_P2V7oYZM= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__w

Re: [Wien] Beween non spin polarized and spin polarized calculations

01 -NI) > but with more then 200 iterations never get convegence ??? > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see w

Re: [Wien] Fwd: Lapw2_1.def ERROR

CA2tEKfwpOVg-TomMZw_LSVY=DUvtxtPFGluXUAMnoF62rSDRaxfANK8PprSInkW5FyY= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4

Re: [Wien] Upgrade to WIEN2k_19.1_lapw2_error

> A. Kumar > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4

Re: [Wien] Your spheres are unphsically small Error

Move the H away from the O until: a) The BVS is reasonable b) The OH bond distance is standard. This requires some thought. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northw

Re: [Wien] Your spheres are unphsically small Error

nts. > > thanking you, > A. Kumar > > On Wed, Dec 11, 2019 at 9:14 AM Laurence Marks > wrote: > >> Move the H away from the O until: >> a) The BVS is reasonable >> b) The OH bond distance is standard. >> >> This requires some thought. >> >> _

Re: [Wien] more on LAPW2 weight and Fermi

ttps://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=LR864jn7YVVv8za7Xb9a4FnOqtTnP1Y1r64Ve1kZSXY=7v8VLFQyRB0rcXvSfuvP7tJ7jvGGduhCLpqG9NNO8V

Re: [Wien] Error while treating Sm 4f states as core

aMhbLnEaFzV72c9l0ZidWpCm4SWCME= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=uVSeK0Qr8Kl3rdemU6WJuYxDEzFZOL0opAcdg9go

Re: [Wien] Error while treating Sm 4f states as core

w.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=7tXWAtMh0obwafTByO6OYcHQsytLI1lVv5X-6FOwAo4=PbCvY1xk3r-VnJVt0d9BUEn-9fr078I_SpNnjLrIFUo= > -- Professor Laurence Marks Department of Materials

Re: [Wien] Magnetic classification?

zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=o57pxIEml4_3ttN3mGOtmByW1aX-nnv3TOEWkg2DXXA=Ny5nUPFxsf8jD0iW4xGQjyDIiKymWvekFDPUhD_tc8w= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.nu

Re: [Wien] Enable to plot more than first points in Analysis

z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=mHzwrKAN3B2i_2zXcemQgAU9opCTWIU0BrAN5KJ4y6w=fBa3sRQksB4d65wJtg0RVQCV5rJeVq-iw8qRyPIDmNA= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Ac

Re: [Wien] Beween non spin polarized and spin polarized calculations

Without more information it is hard to say anything. Try MSEC3? _ Professor Laurence Marks "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, Nov 20, 2019, 07:41 djamel slamnia wro

Re: [Wien] Spin-orbit coupling SCF not converging

. For SOC, the accuracy depends upon the number of bands used (nband with ELPA). I suggest testing the convergence with a smaller problem (e.g. bulk MoS2) then transferring this to your problem, e.g. chose nband such that it gives states to the same energy above Ef. _ Professor Laurence Marks "Res

Re: [Wien] Spin-orbit coupling SCF not converging

a waterfall and the problem changes (electronic phase transition); sometimes you are on a meandering river and do not seem to be making progress. Check-mixing is designed to give some idea about what is going on, as a simple grep on :DIS, for instance, does not reveal enough. _ Professor Laurence

Re: [Wien] Spin-orbit coupling SCF not converging

lems. I have not analyzed in detail myself the conditioning/noise of SOC in Wien2k. Peter's recommendations are almost certainly ones which improve the conditioning. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Co

Re: [Wien] Spin-orbit coupling SCF not converging

7 NEXT 0.94 BETA > 0.06 > > :DIRP : |MSR1|= 7.019E-07 |PRATT|= 4.150E-03 ANGLE= 88.8 DEGREES > > :DIRQ : |MSR1|= 2.677E-06 |PRATT|= 1.240E-02 ANGLE= 83.7 DEGREES > > :DIRT : |MSR1|= 2.768E-06 |PRATT|= 1.308E-02 ANGLE= 84.1 DEGREES > > :MIX : MSE1 REGULARIZAT

Re: [Wien] MPI parallelization failure for lapw1

/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WhQIVizHlskm1qr_hjJ-ydUa1nNmadEDmF7JYzComVg=EqMM1kdY2BwNqIwqgV0Ta4vW1LxanVM7jqCZyvYg3dw= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoi

Re: [Wien] Spin-orbit coupling SCF not converging

king at the size GREED and Beta should > be sufficient for determining if the calculation has converged, if so then > how small is too small for these parameters? > > > > > > *From:* Laurence Marks [mailto:laurence.ma...@gmail.com] > *Sent:* dinsdag 26 november 2019 18:19 > *To

Re: [Wien] Fwd: Lapw2_1.def ERROR

B78keigw7s= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA=Q0KN22xDz

Re: [Wien] lapw2 crashed error

FdqWLwmqg0=_N5ciQBhVklGqF1FdY2OG34KeeCdaQ0f4beNyBb_wZE=F9C8l5kYh-FFMkS6HNAbrXC14XqMGQsg-NX_v6X2RKk= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jw

Re: [Wien] Is it possible to do parallel calculation with the FSM procedure ?

ofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Iko6819AYqgdrC9V3T1FjDukmXVdzRAmsQ3Cmka0Kq0=ggoAC_O8UCJag352uO051D14B01r7WdsJupM_kQlXRg= > -- Professor Laurence Marks Department

Re: [Wien] Error in Parallel LAPW1

MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=68wNH5ICtk3YyZuih6hFO4_Mp6BKcymcUGle4kpI5Fg=82LHlSTkabhCywJQpXTcEDXn6cr3pEfZMKRaFc

Re: [Wien] tcsh (they've changed it!), version 6.18.01 (new kernel)

Good; I was too quick, and did not check in detail. In the past this issues was hidden with my OS. I really wish that there were standards for Linux commands that were followed (the way Fortran is)... _ Professor Laurence Marks "Research is to see what everybody else has seen, and to

[Wien] Intel MPI, memory leaks and incompatibility

did not install on computers it was incompatible with saved me significant time. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Res

Re: [Wien] Fragmented RAM slowdown of lapw1_mpi

As an addendum, this appears to be a common problem, e.g. https://library.softwareverify.com/memory-fragmentation-your-worst-nightmare/ _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Sz

[Wien] Fragmented RAM slowdown of lapw1_mpi

t attempt this unless you are quite linux experienced. An alternative to check is to do "cat /proc/buddyinfo", looking up what that information means (e.g. https://www.uninformativ.de/blog/postings/2017-12-23/0/POSTING-en.html ). -- Professor Laurence Marks Department of Materials Scien

Re: [Wien] Error in lapw1 and lapw2, frequently

> started changes again and again. > > 'LAPW2' - semicore band-ranges too large, ghostbands ? > ** testerror: Error in Parallel LAPW2 > > please help me to solve this problem. > > thank you so much > ___ > Wien mailing list > Wien@zeus.th

Re: [Wien] Problem in x-optic

> Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=GkzabrDJVC

Re: [Wien] I want some clarification about Download Area User name and Password

point.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=RZ69EklHZngiTB08KvpfnwDFyQikjrGn9nSrxO4TTQc=IJT5t_jWzChvWPrtxXIRCCOA6b1gInQ5-qsj9qYyfQ0= > -- Professor Laurence Marks Departmen

Re: [Wien] Ghost bands problem

Without more information nobody can help you. _ Professor Laurence Marks "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 Sat, Feb 29, 2020, 06:14 姜若诗 wrote: > Dear experts, > &

Re: [Wien] LDA+U, spin up and down

Sorry to disagree with Peter, but I doubt that the Lu are close to right. I assume that atoms 10-13 are Lu; 0.3 is much too large. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Sz

Re: [Wien] LDA+U, spin up and down

3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!EGe9noI1LB2I7rFh231p1z10mr9orJDxf0byHoAksgzoyaF_G51px7k3KV9Qpabnw4N9Ew$ > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeu

Re: [Wien] Ghost bands problem

your calculation. You have to provide information if you want help. The above are just guesses. _ Professor Laurence Marks "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 Sun, Mar 1, 2020,

Re: [Wien] Error in nlvdw

Sounds like it was an OOM error [1]. There should be something in the system logs (e.g. /var/log). Since OOM handling is performed by the kernel it is not simple to trap this. [1] e.g. https://en.m.wikipedia.org/wiki/Out_of_memory _ Professor Laurence Marks "Research is to see what ever

Re: [Wien] Query regarding space group of a 2*2*2 supercell

I suspect that if you look carefully your P4/mmm cells are (a+b)/2, (a-b)/2, c wrt to the Fm-3m cell. The parameters are then 1/sqrt(2), 1/sqrt(2), 1; nothing to worry about. Use a visualization program. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to

Re: [Wien] Ghost band error

The ghostbands almost certainly arise because of the change you made to the d-orbital linearization energy. I strongly recommend that you stay with the default linearization energies and don't adjust them yourself. _ Professor Laurence Marks "Research is to see what everybody else has

Re: [Wien] Ghost band error

Remove the U, I suspect it is unphysical. Probably it is not acting on the full Sn d semicore states but in fact on the tails of the sulphur. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Sz

Re: [Wien] Ghost band error

by 5-10%. While larger values can be faster, they can also be less stable. 4) Look at the PBE/mBJ DOS to see what is going wrong. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Sz

Re: [Wien] Error in LAPW2

The energy file is produced by lapw1, and does not exust. Hence lapw1 did not run correctly, you need to inspect the output file (case.output1*) and error files to see why. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has th

Re: [Wien] Ghost band error

1) Use runsp_c. 2) First converge with U=7, then increase. 3) Reduce your RMTs by a further 5-10%. 4) Look at the PBE/mBJ DOS to see what is going wrong, don't just look at the gap. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody els

Re: [Wien] Ce does not converge

18jnvqKFdqWLwmqg0=DN4M3D3RgnV9E27Pf6cF9lWeHIP3n4_jDt89MuqTWOo=Bns4fXybWZ-T5HZkY_Ut2I74kuIt3FmlBvyxGfe4cY4= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst

Re: [Wien] Ce does not converge

ahPzXwWk=h6dKg9SNfK3M_EQM5F2a2lZjppYJFKT9SPk92h1-AWU= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwIF-g=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=XnmJR_

Re: [Wien] allocating number of cores to a job

arallel calculations. _ Professor Laurence Marks "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 Tue, Jan 28, 2020, 03:52 Ali Baghizhadeh wrote: > Dear Wien Users > > I am running spi

Re: [Wien] Continue from my previous mail on Ghostband error

states ?? > > > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think wh

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