Concerning a), I believe you should ignore the "error" as not relevant (at
least that is what I was told).
For b), I believe the extend potential is an experimental feature, I would
not use it.
For c), are you using a core hole (full or patial)? Is your hole spin
polarized? You will get a differe
I'm not an expert on telnes3, but some comments below.
The WIEN2k 19.1 usersguide [1] on page 202 has:
/case.vtotal (I). Total crystal potential (can be generated by lapw0).
Read if EXTEND POTENTIAL is used./
From that statement, I suppose it means that after a spin-polarized
calculation (ru
Two guesses
1) You probably have the Lu 4f states incorrectly at the Fermi energy
giving a metal.
2) The Vasp optimized position might have incorrectly broken the spacegroup
symmetry so AFM won't work.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think wh
Dear Wien2k experts and users,
I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using
Wien2K 19.1 and confused by several questions. I would be very appreciated
there is any suggestions. To be specific, some main parameters are listed as
below:
Normal spin-polarized calc
Dear Wien2k experts and users,
Recently, I’m calculating the EELS spectra of a spin-polarized system (LuFeO3
related material) using Wien2K 19.1. I followed the guide in the manual but
some errors happened and I can’t figure out how to solve it.
(a) After invoking ‘x tenels3 -up’, there was a
You are using a very old WIEN2k version.
At that time x lapw5 would ALWAYS produce "clmval".
So the ONLY way to produce the total density was to edit lapw5.def and
case.in5 to set the correct values and then run lapw5 lapw5.def
The latest WIEN2k has several switches (-tot/-pot/-coulomb/-excha
Dear All,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I
found the valence charge density is bigger than the total charge density.
During the calculation, I constructed the case.in5 file first and then did ‘x
lapw5’. I used ‘VAL’ in case.in5 for valence charge densi
a) Check TiC.struct directly. Do you see the 48 symmetry operations at the
bottom ?
b) check $WIENROOT/SRC_kgen/compile.msg. Any error ? Did the compilation work
out ?
c) did you run userconfig_lapw and set all "limits" to infinity ?
Am 10.07.2014 17:53, schrieb Nathaniel Lowell:
Dear
A thought, try via a direct linux shell doing
init_lapw
>From the sounds of it there is something structurally wrong with your OS,
computer, Wien2k installation -- or w2web. The slightly boring (?) but
simple shell script may give you a better idea.
On Thu, Jul 10, 2014 at 10:53 AM, Nathaniel Lo
Dear WIEN2k team/users,
I am running the w2web interface of WIEN2k, version 13.1, on an
ASUS desktop computer. The specifics are:
Scientific Linux
Release 6.4 (Carbon)
Kernel Linux 2.
t;Laurence
Marks [l-ma...@northwestern.edu]
Gesendet: Mittwoch, 5. Juni 2013 15:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] wien2k help
To clarify, the guide from the Intel website is misleading and/or nonsense!
The switch -i8 makes the default size for integers 8 bytes (integer*8
To clarify, the guide from the Intel website is misleading and/or nonsense!
The switch -i8 makes the default size for integers 8 bytes (integer*8
or KIND=8) which will almost certainly break large parts of Wien2k
which uses "standard" Fortran where the default size of intergers is 4
bytes. (I rate
For 64 bit, I think you have to compile Wien2k with interface layer
without "I" (i.e., LP64).
On 6/4/2013 5:57 PM, Laurence Marks wrote:
For certain change -i8 and replace it by -r8.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwest
For certain change -i8 and replace it by -r8.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has t
Dear Sir,
I tried to install wien2k on my own cluster. My system is Debian wheezy,
amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183
I always have this problem when using the latest ifort 64 bit.
recpr.f(210): error #6285: There is no matching specific subroutine for
this generic su
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