[Wien] help: EFERMI OUT OF ENERGY RANGE
Hi all, I am trying calulate the 3x3x3 supercell of PbTe, but the lapw2 gives Error info as below: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -5.53796 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : -0.75197 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :1000.0 'FERMI' - ADD 1000.0 'FERMI' - SOS 0.........0001.000 'FERMI' - NOS ** - My in1 file: WFFIL(WFPRI, SUPWF) 7.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -2.70 0.002 CONT 1 20.30 0.000 CONT 1 0 -0.84 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 . 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -5.53 0.001 STOP 1 2 -1.15 0.002 CONT 1 20.30 0.000 CONT 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -10.5 2.0 4476 emin/emax/nband -- in2 file: TOT (TOT,FOR,QTL,EFG,FERMI) -10.53888.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) . --- Does it mean I need to add more bands in case.in1 or increase EMAX? Any suggestion is welcome. Thanks. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100802/0343db44/attachment.htm
[Wien] Potential in a interstitial
Dear Wien2k users, Can anybody prompt me what subroutine in the lapw0 produces an average potential in the interstitial region. Thanks in advance, Oleg Artamonov.
[Wien] problem in plotting result by gnuplot
Dear All,
The command provided by Tomohiko
$ grep -lI set data style * | xargs sed -i -e s/set\ data\ style/set\
style\ data/g
changes set data style to set data style in most of the files, like Curve,
Curve-e, etc.).
But there are still several files with set data style unchanged, and they are
Curve_lapw-e
dosplot2_lapw-e
dosplot_lapw-e
eplot2D_lapw-e
eplot_lapw-e
opticplot_lapw-e
rhoplot_lapw-e
specplot_lapw-e
Should these files also be modified?
Thanks,
Jianxin
On Aug 2, 2010, at 1:28 AM, Donghui Guo wrote:
Dear Tomas and Tasaka-san,
Thanks for your kind replies.
I took the suggestion provided by Tomohiko Tasaka and it works perfect.
Thanks everyone.
best regards,
Donghui Guo
On Fri, Jul 30, 2010 at 10:14 PM, Tomohiko Tasaka tasaka at
affinity-science.com wrote:
Hi,
set data style command is deprecated in gnuplot v4.4.
so, you should change it to set style data in some scripts.
For example,
$ cd ${WIENROOT}
$ grep -lI set data style * | xargs sed -i -e s/set\ data\ style/set\
style\ data/g
here is transcript for gnuplot's help.
$ gnuplot
G N U P L O T
Version 4.4 patchlevel 0-rc1
last modified Sat Nov 28 14:34:01 PST 2009
System: Linux 2.6.32.14-127.fc12.x86_64
Copyright (C) 1986-1993, 1998, 2004, 2007-2009
Thomas Williams, Colin Kelley and many others
gnuplot home: http://www.gnuplot.info
faq, bugs, etc: type help seeking-assistance
immediate help: type help
plot window: hit 'h'
Terminal type set to 'x11'
gnuplot help set data
This form of the command is deprecated. Please see `set style data`.
gnuplot help set style data
The `set style data` command changes the default plotting style for data
plots.
Syntax:
set style data plotting-style
show style data
See `plotting styles` for the choices. If no choice is given, the choices
are
listed. `show style data` shows the current default data plotting style.
gnuplot
HTH
Tomo
-Original Message-
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at
zeus.theochem.tuwien.ac.at] On Behalf Of
Tomas Kana
Sent: Friday, July 30, 2010 9:32 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] problem in plotting result by gnuplot
Hello Donghui,
The problem is probably not connected with WIEN2k, but with the Gnuplot code
/or better to say in the second line of the file with gnuplot commands).
In order to know more about how to set terminal in Gnuplot
Just type
gnuplot
then type
help set
or
help set terminal
and then
quit
Probably the best solution would be to to copy :rho2 to myfileRho2
and in the myfileRho2 replace the (probably second) line containing
set term blablablabla
to
set terminal x11
(this means you want to plot on screen)
Then type
gnuplot -persist myfileRho2
Hope this helps Tomas
Dear Wien2k users,
I met problem during plot the result by gnuplot (4.4).
In command line after I input rhoplot or dosplot, it is replied
:rho2 (:dos2), line 2: unrecognized option. See 'help set'.
The problem is I don't know where can I find the 'help set' and resolve it.
Can you generously give me any suggestion?
The wien2k is WIEN2K.10, the compilers I used are ifort and gcc. The OS is
ubuntu 10.04 (AMD64)
Thank you.
Donghui Guo
Tsukuba University
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[Wien] mBJ potential for molecules?
Dear Prof. Blaha Thanks, the idea is to absorb molecules on surfaces, so in this case the problem will not occur. I used PRATT but without any success. Thanks again. Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, August 02, 2010 11:40 AM Subject: Re: [Wien] mBJ potential for molecules? mBJ was designed for solids and it could well be that for a molecules the procedure to determine a proper c-value (average of grad rho/rho) does not work and you get unphysical values due to the vacuum region. In such a case I can only recommend to remove case.in0_grr, and set a proper grad rho/rho value in case.grr yourself. A good estimate would be to set it to a similar value as a similar bulk-system (eg. diamond) would have. Also: Make sure you modified case.inm and set PRATT mixing ! Ricardo Faccio schrieb: Dear users I've been working on the isolated molecule catechol (http://en.wikipedia.org/wiki/Catechol) in order to see how mBJ affects its HOMO-LUMO gap. The initialization and convergence at GGA-PBE level went fine, obtaining a energy gap of 4.0 eV in concordance with other DFT codes. Afther this I proceeded in order to incorporate the modified Becke-Johnson potential (MBJ), but I found several problems in determining the position of the Fermi level. What we see is a clear problem of finding enough eigenvalues, which arelower than the number of valence electrons. Therefore we proceed according to the userguide by: -changing the Fermi-Method (tetra, gauss and temp) - error persist - changing Rmt to similar values increasing the lmax to12 - error persist - increasing energy window in case.klist and case.in1c in order to catch the lost eigenvalues - error persist It seems to be a problem on a big change introduced by the mBJ potential which induces important divergences iat the lapw1. ## case.output1up ## EIGENVALUES ARE: 1.44433591.48925781.80371091.84863281.8486328 1.89355471.93847661.9384766 1923 EIGENVALUES BELOW THE ENERGY -9.0 The problem always occurs in the first cycle of the mBJ procedure after lapw1, with few eigenvalues as you can see. I succeed applying this methodology to bulk systems such as TiO2. Any suggestion? Best regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy mailto:rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax:598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] LDA+U changed between the versions?
This may have been already discussed here, but here is the question: I have a calculation (CeTe3, if that matters) that was 2 years ago converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit. Now if I try to run WIEN2k_09 on these files, it finds the calculation completely unconverged and eventually converges to a different solution, with the lower Hubbard band 1 eV higher and affecting the Fermi surface (the UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable instead, I get the same result as before. In fact, my old calculation then appears fully converged when I run the '07 executable. Has something drastically changed in the way how LDA+U is implemented or in the way how it interacts with spin-orbit? Thanks!
[Wien] LDA+U changed between the versions?
Hi Laurence and Peter, Has the version 10.2 been available for download? Thanks, Jianxin On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: Two comments: 1. There was a bug in the density matrix mixing which was introduced with the hybrids (around Wien2k 8.X) which is corrected in 10.1. You may want to use the file read_denmat.f and write_denmat.f from the current SRC_mixer and replace the 9.2 versions, use the current SRC_mixer instead of your 9.2 version or (probably best) update to 10.1. If you do not update keep a copy of the old versions just in case! 2. Even though you think a LDA+U, hybrid or similar calculation is converged in terms of -cc or -ec, it may not in fact be properly converged. In the 10.1 version you want to do a grep -e :DMATR to check, look (by hand) at the new/old density matrix files. You can also do a grep -e :MVORD for 10.1 and some earlier versions. The 10.2 mixer should do a better job. On Mon, Aug 2, 2010 at 4:16 PM, mazin mazin at nrl.navy.mil wrote: This may have been already discussed here, but here is the question: I have a calculation (CeTe3, if that matters) that was 2 years ago converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit. Now if I try to run WIEN2k_09 on these files, it finds the calculation completely unconverged and eventually converges to a different solution, with the lower Hubbard band 1 eV higher and affecting the Fermi surface (the UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable instead, I get the same result as before. In fact, my old calculation then appears fully converged when I run the '07 executable. Has something drastically changed in the way how LDA+U is implemented or in the way how it interacts with spin-orbit? Thanks! ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
