[Wien] about optical calculation

[Carrier, Pierre]

Hello,

This means that you can add the p1/2 local orbital approximation to the
APW-lo basis. I personnally used the LAPW basis (switch 0 in <case>.in1c and
in <case>.inso) and kpot = 1 (average). The p(1/2) LO approx. is probably
worth to try for some heavier elements, I would guess.

Good bye,
Pierre

-----Original Message-----
From: Yushan Wang [mailto:wys at UDel.Edu]
Sent: Thursday, August 07, 2003 2:14 PM
To: 'wien at zeus.theochem.tuwien.ac.at'
Subject: [Wien] about optical calculation



Dear Mt.Carrier,

thanks for your reply.

I still have some question:

the automatically given  case.inso file run wien2k  is a little different
from that in the manual book. in the manual book (P83) the " nlr" stands
for " the number of atoms for which a p(1/2) LO shoild be added. my
question is wehther wa just consider the s-O coupling of the electron s
with l = 1.

yushan

On Thu, 7 Aug 2003, Carrier, Pierre wrote:

> Hello Yushan,
>
> It looks like you have too many columns for "<case>.outmat". Try first to
> write only 2 columns (see third line in <case>.inop) with for instance
> Re<x><x> (flag 1) and Re<z><z> (flag 3). Then choose the flags you need
for
> your system
>
> Other option:
> The maximum number of columns allowed is 9 - see /SRC_optics/outmat.f, and
> look for the format 9030 at the very end of this file. If you absolutely
> need more columns, change the format "9E13.6" to the higher number of
> columns you need and recompile optics.
>
> Cheers,
> Pierre
> -----Original Message-----
> From: Yushan Wang [mailto:wys at UDel.Edu]
> Sent: Thursday, August 07, 2003 10:48 AM
> To: WIEN
> Subject: [Wien] (no subject)
>
>
>
> Dear Useres,
> Iam training myselt how to conduct the optic properties calculation. the
> following is the procedure I took:
> I selecteda simple example: BCC Fe with inversion symmetry.
> 1: regualr SCF:  run_lapw
> 2: iniso to creat the Fe. inso file and Fe.in2c file.
> 3. inso_lapw to edit the Fe.inso and Fe.in2c.
> 4: to run: run_lapw -so.
> 5. x kgen to increase the k number.
> 6. execute: run_lapw -so -s lapw1 -e lcore.
> 7. x opticc -so
> then I got thefollowing sentences:
> "Lib-4211 UNRECOVERABLE library error
> A WRITE operation tried to write a record that was too long
> ENCOUNTER during a sequential formatted write to an internal file."
>
> who can give me a advice?
>
> yushan
>
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