[Wien] optical properties

[shameem banu]

Thank you Prof.Blaha.





From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tue, 21 June, 2011 6:24:27 PM
Subject: Re: [Wien] optical properties

Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
 Dear WIEN2k users,

 I am using WIEN2k version 8. I am going to update to version 11.1.

 Using version 8, I have come across several research publications. So I tried 
to calculate the optical propertiesof GaAs for which I used the structure file 
given by this version.
 After fixing RMT, I did init_lapw and run_lapw . After running these two I 
saved the files and then I did initso_lapw. ( *no inversion symmetry was 
noted*)The two files case.inso
 and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
 I edited case.inso and I performed run_lapw -so. This stopped with error.

 The error given is:

 *L2main -QTL-B error
 *

 My inputs for *case.inso* are given below.

 WFFIL
 4 0 0
 -10. 1.5
 0 0 1
 0
 0

 I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
helps me in overcoming this problem in running OPTIC.

 Thanking you in advance.

 Banu

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--
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.at? ? WWW: http://info.tuwien.ac.at/theochem/
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[Wien] error lstart.def failed

[bs bs]

hello
I work with wien2k_09
I study Ga2O3, I choose RMT automatically with 1 percent.
in lstart'process first I select -6.0 RY(energy to separate core and valance
state)and 13:PBE-GGA
but I take this warning
:WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!!
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING: ORBITAL: 3S -10.865 -10.864
:WARNING: ORBITAL: 3P* -7.425 -7.423
:WARNING: ORBITAL: 3P -7.158
then I change -6.0 to -11.0 RY but I take this error
error: command /root/wien2k/lstart lstart.def failed
I attach Ga2O3 error
please guid me

 Commandline: x lstart
Program input is: 13 -11.0 
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image PC Routine Line Source
lstart 004ACDC1 Unknown Unknown Unknown
lstart 004ABD95 Unknown Unknown Unknown
lstart 0045C60A Unknown Unknown Unknown
lstart 00425D55 Unknown Unknown Unknown
lstart 0042554A Unknown Unknown Unknown
lstart 004427D1 Unknown Unknown Unknown
lstart 00440500 Unknown Unknown Unknown
lstart 0040F050 MAIN__ 64 lstart.f
lstart 0040340C Unknown Unknown Unknown
libc.so.6 003428A1D974 Unknown Unknown Unknown
lstart 00403319 Unknown Unknown Unknown
0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /root/wien2k/lstart lstart.def failed
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