[Wien] Re: info for Kevin Jorissen for problem in tetra
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Wed Feb 23 10:30:25 CET 2005
what is the problem with 'stop legal end tetra'?
This is a normal way for a program to finish.
Do you have output (i.e., reasonable numbers in case.dos1 and case.dos1ev)?
Is the error file empty?
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
________________________________
Van: wien-admin at zeus.theochem.tuwien.ac.at namens SENAPATI, Laxmidhar
Verzonden: di 22-2-2005 23:32
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Re: info for Kevin Jorissen for problem in tetra
Hi,
I think i have problem to find tetra for spin polarised case. Though I wrote last time only
with spin orbit case, I rechecked it again. It is problem with spin polarised case . I get "STOP
LEGAL END TETRA" when I run x tetra -up.
There is no problem getting tetra for TiC case.
Thanks
Lax
On Tue, 22 Feb 2005 12:14:41 -0800
"SENAPATI, Laxmidhar" <senapl at berkeley.edu> wrote:
> Hi
> The content of the file fccni.outputtup is given at the end. Well about spin orbit coupling,
> it has to taken in Ni, Co and other d orbitals atoms I supposed. I have case. qtlup and it has
>nonzero number and i have copied few line from that file below.
>
>
> This is a multi-part message in MIME format.
>
> ------_=_NextPart_001_01C518DD.F5EFB7D5
> Content-Type: text/plain;
> charset="iso-8859-1"
> Content-Transfer-Encoding: quoted-printable
>
> Hello,
> =20
> do you have valid qtl-files (i.e., a case.qtlup and case.qtldn which are =
> nonzero and contain data for the required energy range) ?
> Is there any useful information in case.outputt (the output file =
> generated by tetra)?
> =20
> As an aside : I think the relativistic LO is meant for heavier elements =
> than Ni ?
> =20
> good luck,
> =20
> =20
> Kevin Jorissen
>
> From fccni.outputtup
>
> "Title
>
> IAV : 0
> NPRINT : 1
> 6 CASES FOR DOS : ATOM L
> CASE 1 : ATOM NUMBER 0 COLUMN READ 0 DOSTYPE=total
> CASE 2 : ATOM NUMBER 1 COLUMN READ 2 DOSTYPE=Atom1
> CASE 3 : ATOM NUMBER 1 COLUMN READ 3 DOSTYPE=Atom1
> CASE 4 : ATOM NUMBER 1 COLUMN READ 4 DOSTYPE=Atom1
> CASE 5 : ATOM NUMBER 1 COLUMN READ 5 DOSTYPE=Atom1
> CASE 6 : ATOM NUMBER 1 COLUMN READ 6 DOSTYPE=atom1
>
> cc Ni
> LATTICE CONST.= 6.70000 6.70000 6.70000 FERMI ENERGY= 0.48264
> 39 < NMAT < 52 SPIN=2 NATO= 2
> JATOM 1 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3
> BAND LIMITS OF BAND 1 ARE -4.19937 -4.18421
> BAND LIMITS OF BAND 2 ARE -4.19391 -4.18421
> BAND LIMITS OF BAND 3 ARE -4.19003 -4.18421
> BAND LIMITS OF BAND 4 ARE -0.17663 0.21961
> BAND LIMITS OF BAND 5 ARE 0.17996 0.31310
> BAND LIMITS OF BAND 6 ARE 0.26856 0.44104
> BAND LIMITS OF BAND 7 ARE 0.30846 0.44902
> BAND LIMITS OF BAND 8 ARE 0.35263 0.44999
> BAND LIMITS OF BAND 9 ARE 0.38922 0.93355
> EMAX reduced due to lower HIGHEST BAND-minimum
> EMIN, DE, EMAX : -0.50000 0.00200 0.38922
>
> EMIN= -0.50000 EMAX= 0.38922 EFACTR= 499.99996948 ESTEP = 0.00200
> ENERGY BAND 1 THROUGH 9 ENERGY CHANNEL: 1 TO 445
> NUMBER OF K-POINTS: 47
> NUMBER OF TETRAHEDRONS: 148
> # Title
> #EF= 0.48264 NDOS= 6 NENRG= 445 Gaussian bradening: 0.00300
> NUMBER OF ELECTRONS UP TO EF : 0.0000
>
> DOS in states/Ry/spin
> # ENERGY 0 total 1 Atom1 1 Atom1 1 Atom1
> 1 Atom1 1 atom1
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> -0.50000 0.00 0.0000 0.00 0.0000 0.00 0.0000 0.00 0.000
> BAND LIMITS OF BAND 8 ARE 0.35263 0.44999
> BAND LIMITS OF BAND 9 ARE 0.38922 0.93355
> EMAX reduced due to lower HIGHEST BAND-minimum
> EMIN, DE, EMAX : -0.50000 0.00200 0.38922
>
> EMIN= -0.50000 EMAX= 0.38922 EFACTR= 499.99996948 ESTEP = 0.00200
> ENERGY BAND 1 THROUGH 9 ENERGY CHANNEL: 1 TO 445
> NUMBER OF K-POINTS: 47
> NUMBER OF TETRAHEDRONS: 148
> # Title
> #EF= 0.48264 NDOS= 6 NENRG= 445 Gaussian bradening: 0.00300
> NUMBER OF ELECTRONS UP TO EF : 0.0000
>
> DOS in states/Ry/spin
> # ENERGY 0 total 1 Atom1 1 Atom1 1 Atom1
> 1 Atom1 1 atom1
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> smearing 1 0.3989422619 2.000000000
> ......."
>
> From file fccni.qtlup
> "
>Fcc Ni
>
> LATTICE CONST.= 6.7000 6.7000 6.7000 FERMI ENERGY= 0.48264
> 39 < NMAT < 52 SPIN=2 NATO= 1 SO 0
> JATOM 1 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3
> BAND: 1
> -4.18421 1 0.99962 0.00000 0.99958 0.00000 0.00000 0.00000 0.00001
> -4.18421 2 0.00038
> -4.18568 1 0.99944 0.00005 0.99934 0.00002 0.00000 0.00002 0.00001
> -4.18568 2 0.00056"
>
> Laxmidhar Senapati
> Post Doctoral Fellow
> 406 Latimer Hall#1460
> University of California at Berkeley
> Department of Chemistry and Pitzer Center for Theoretical Chemistry
> Berkeley, CA 94720
> Phone: 510-643-1659
> email: senapl at berkeley.edu
> senapl at holmium.cchem.berkeley.edu
Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
senapl at holmium.cchem.berkeley.edu
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 12728 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050223/94b9b10b/attachment.bin
More information about the Wien
mailing list