Hi,
I don't know which system it is, but definitely the case.in1 file cannot
work.
Also a couple of other statements are definitely wrong, see below.
I am interested in the constraint excited states calculation a few eV
about the Fermi level, so I have to add a few local orbitals at those
higher energies (see my case.in1 below). I also use LAPW basis instead
of APW (which is not flexible for delocalized states). But since wien2k
is restricted to one local basis for each atom, I can not increase
anymore.
Why do you think that APW is not flexible for delocalized states ????
I don't think this is true.
If you just want states "a few eV" above EF, probably nothing is
necessary, but eventually you could add a HDLO.
Why do you think WIEN2k is restricted to one local basis function/atom
??? Since a couple of years one can add multiple LOs (see eg. the NMR
code), but they have to be sufficiently separated in energy .
As a result, WIEN2k gave me
FERMI - Error. The program stops at LAPW2, with uplapw2.error as
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : 0.59917
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360
'FERMI' - ENERGY OF UPPER BOUND : 0.59917
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377
'FERMI' - ADD 69.72319
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
'FERMI' - NOS **************************************************
** testerror: Error in Parallel LAPW2
This definitely comes because of a wrong in1 file.
The following is my case.in1
WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -6.50 0.001 STOP 0
1 0.30 0.000 CONT 0
1 -3.97 0.001 STOP 0
2 0.30 0.005 CONT 0
2 1.00 0.000 CONT 0 --> this cannot work. Put a HDLO
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -7.93 0.001 STOP 0
1 0.30 0.000 CONT 0
1 -4.96 0.001 STOP 0
2 0.30 0.005 CONT 0
2 1.20 0.000 CONT 0 --> HDLO
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -7.93 0.001 STOP 0
1 0.30 0.000 CONT 0
1 -4.96 0.001 STOP 0
2 0.30 0.005 CONT 0
2 1.20 0.000 CONT 0 --> HDLO
K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) /
nband
You cannot put a d-LO so close to the normal APW d-energy parameter, but
if you think that the linearization of the d-states may be insufficient,
you can add a HDLO.
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
