[Wien] Suggestions on case.d45 file and command line options
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Thu Dec 30 15:10:56 CET 2010
Dear Gerhard,
I just now checked the script. It shows
cp case_1.struct $file.struct
echo nn is executed next and you must then select proper RMT.
echo "(Ignore at the moment any error messages about equivalent atoms)."
x nn
$EDITOR $file.outputnn
echo select RMT radii for atoms with RMT different from 2.0:
set a
loop:
echo 'Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with
ENTER-key only) '
set a=($<)
if ($#a == 0) goto endloop
#if ($#a != 2) goto loop
if ($#a < 2) goto loop
#if ($a[1] < 1) goto loop
#if ($a[1] > $nat) goto loop
#set rmt2[$a[1]]=$a[2]
# expand input like atoms 1-4, must be at position 2
set j=2
set test1=`echo $a[$j] | cut -d- -f 1`
if( $test1 == $a[$j] ) goto l1
set test2=`echo $a[$j] | cut -d- -f 2`
#@ nat1 = $test2 - $test1
#@ nat1 ++
I honestly do not get the lines
set a=($<)
if ($#a == 0) goto endloop
#if ($#a != 2) goto loop
if ($#a < 2) goto loop
#if ($a[1] < 1) goto loop
#if ($a[1] > $nat) goto loop
#set rmt2[$a[1]]=$a[2]
# expand input like atoms 1-4, must be at position 2
Can anybody help me in this regard
Suddhasattwa
_____
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Thursday, December 30, 2010 7:18 PM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] Suggestions on case.d45 file and command line options
Dear Gerhard,
Thanks
Honestly, I have not picked up the hint you have given. It may be trivial
but I am just not getting it.
It asks
Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key
only)
I put
2.50 1-25 <Enter>
I use 1-25 as there are 25 atoms in the structure file now
Then ..
It asks the same question.
I expected the phonon job script will be ready..
But I don't get any such info as it shows during the making of the
optimize.job script.
I know sir I am making a great deal of this, but I tried so many times...it
keeps on and on..
SG
_____
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Thursday, December 30, 2010 6:53 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Suggestions on case.d45 file and command line options
the program asks you to continue with enter (see below "exit with ENTER-key
only"),
so why don't you just do it ?
Ciao
Gerhard
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Donnerstag, 30. Dezember 2010 14:21
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Suggestions on case.d45 file and command line options
Dear Prof Blaha and Wien2k users,
I am trying to initialize a case for phonon calculations in Wien2k with
case.d45 file generated using Phonon software. I had created a 48 atom
supercell with 3 inequivalent atoms. The d45 file had 18 different
displacements, so it created 18 structure files
I imported case.d45 file in the Wien2k/lapw directory.
My command options were the following
Init_phonon_lapw
It generates 18 different structure files
It shows
nn is executed next and you must then select proper RMT.
(Ignore at the moment any error messages about equivalent atoms).
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
I enter 2
It automatically gives warning and changes the number of equivalent atoms.
The 48 atom supercell changes to 25 atom cell. I also check the
case.outputnn file which shows 25 atoms
A copy is shown here
ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0
WARNING: MULT not equal. The new multiplicity is different from the old one
ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23
WARNING: ITYP not equal. The new type is different from the old one
ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0
WARNING: MULT not equal. The new multiplicity is different from the old one
ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24
WARNING: ITYP not equal. The new type is different from the old one
ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0
WARNING: MULT not equal. The new multiplicity is different from the old one
ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25
WARNING: ITYP not equal. The new type is different from the old one
ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0
WARNING: MULT not equal. The new multiplicity is different from the old one
ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24
WARNING: ITYP not equal. The new type is different from the old one
ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0
WARNING: MULT not equal. The new multiplicity is different from the old one
ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25
WARNING: ITYP not equal. The new type is different from the old one
Then it shows
NN created a new CASE.STRUCT_NN FILE
0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w
cannot open display:
Run 'gedit --help' to see a full list of available command line options.
select RMT radii for atoms with RMT different from 2.0:
Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key
only)
Now I enter
2.5 1-25 <Enter>
It still asks for more RMT values to atom numbers. I guess I am making a
mistake here. Can you please suggest what we have to enter here
Thanks again
Suddhasattwa Ghosh
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