Hi,
Problem resolved.
There was configuration issues. Thanks Dr. L. Marks
Thanks,
A. kumar
On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks
wrote:
> Please read!
>
> The message says that you cannot ssh to the same machine. This is a setup
> issue. Without more information (.machines file) nob
For dstart -p you must have an entry in the .machines file, please read the
UG.
On Thu, Sep 2, 2021 at 12:30 PM Ashwani Kumar wrote:
> Ok, i will check the setup. Thanks.
> Settings in *.machine file is
> 1: localhost
> 1:localhost
> granularity:1
> extrafine:1
>
> System: intel xeon W processor
Ok, i will check the setup. Thanks.
Settings in *.machine file is
1: localhost
1:localhost
granularity:1
extrafine:1
System: intel xeon W processor, 12 cores (single processor), 64 gb ram.
Regards,
A. kumar
On Thu, Sep 2, 2021 at 10:24 PM Laurence Marks
wrote:
> Please read!
>
> The message s
Please read!
The message says that you cannot ssh to the same machine. This is a setup
issue. Without more information (.machines file) nobody can help; they
probably cannot help with the information as this is 99% probability an
issue of your OS setup, not Wien2k.
_
Professor Laurence Marks
Hello everyone,
Recently, I have upgraded wien2k version (from ver19 to ver21) and OS (
ubuntu 18.04 to 20.04 LTS). I have followed the procedure as described in
thread
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html
i am getting the error during initialization of the
Good to hear that your problem seems to be solved.
If you use serial mode "x dstart -p" again and encounter a problem,
below is possibly an error message improvement for dstartpara_lapw that
one could try. It's the dstartpara_lapw.patch at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/
Thank you all.
I use 'init_lapw' and follow all steps. I verify that all necessary files
for dstart are generated.
I follow Govin suggestion and fgenerate .machines file and execute 'x
dstart -p' and I think it solved my problem
On 22 February 2018 at 03:15, Gavin Abo wrote:
> The reason init_l
The reason init_lapw uses "-p" for dstart is likely so that the program
can autodetect whether or not dstart should run in serial or parallel mode.
As shown below, you should see it runs dstart in serial mode just fine
without or with "-p":
username@computername:~/wien/test$ ls -l
total 60
-r
21.02.2018 17:55, Hemza KHERIBOT wrote:
I'm testing with Wien2k tying to use terminal for initialization I
always get this error:
next is dstart
> dstart -p (14:44:25) running dstart in single mode
STOP DSTART - Error
** dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0% 0+0k
Hi,
I'm testing with Wien2k tying to use terminal for initialization I always
get this error:
next is dstart
> dstart -p (14:44:25) running dstart in single mode
STOP DSTART - Error
** dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0% 0+0k 0+40io 0pf+0w
error: command /home/u
Your problem is in lstart.
Tryx lstart again.
If the proplem persists, regenerate case.inst:
instgen_lapw
x lstart
Otherwise check compilation of lstart
On 02/24/2017 07:58 AM, Yong Woo Kim wrote:
Dear Wien2k users,
I have recently upgraded Wien2k from version 14.2 to 16.1.
After th
Dear Wien2k users,
I have recently upgraded Wien2k from version 14.2 to 16.1.
After the upgrade I have tried to run a calculation on wurtzite ZnO
structure but got the following error during init_lapw.
[1m next is setrmt (B [m
[1m next is nn (B [m
STOP NN ENDS
specify nn-bondlength factor: (
Without more information it is unlikely that anyone can help. How many
k-pts, what RKMAX, did you check error files for lapw1, is it the struct
you sent earlier?
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
C
i have completed the init_lapw successfully but when i run_lapw then the
following error come in to existence. which i have shown through the
attached file.
so please help me what are the problem in my calculation
On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya
wrote:
>
> Dear Sir,
>
> cur
I just did a quick "init -b" and saw no problems. What was the issue,
without that information I doubt anyone can help.
On Tue, Nov 24, 2015 at 3:10 AM, Rajneesh Chaurasiya
wrote:
>
> Dear Sir,
>
> currently i have started to work on the double perovskite material. so
> during initialization i f
Dear Sir,
currently i have started to work on the double perovskite material. so
during initialization i faces some problem with dstart error whose
case.struct file has been attached with this mail so please help me to
solve this problem.
bzwo.struct
Description: Binary data
015 22:19
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] dstart error
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [
http://arxiv.org/abs/cond-mat/9902274v1 ]
Hexagonal Coordinates : Rhombohedral Coordinates*
Nb (0,0,0)
behalf of Gavin Abo
[gs...@crimson.ua.edu]
Sent: 29 June 2015 22:19
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] dstart error
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [
http://arxiv.org/abs/cond-mat/9902274v1 ]
Hexagonal Coordinates : Rhombohedral Coordinates*
Nb (0,0,0)
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [
http://arxiv.org/abs/cond-mat/9902274v1 ]
Hexagonal Coordinates : Rhombohedral Coordinates*
Nb (0,0,0) : (0,0,0)
Li (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067) : (0.116,0.3
You structure is very, very wrong -- you have Li-O distances of 0.8
Angstroms.
This may not explain everything, but correcting this is important.
I very strongly suggest using a viewer to look at the atomic structure you
have input, it avoids many problems.
On Mon, Jun 29, 2015 at 12:16 PM, Raff
Hello,
I am running WIEN versions 13 & 14.2 on a machine of type amd64 on Debian,
ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the
case LiNbO3.struct (see attachment) using default settings except for the rkmax
which is changed from 7.0 to 5.5 and k-points 1000, a
Hello,
Im working on ternary compound with spinel symmetry using *wien2k 2009* and
every thing is gone well. But when I tried to repeat the same calculation
with *wien2k 2013*, there is an error just after xdstart ! the error is
ROTDEF : no sym operation found ( it is for two atoms) , knowing that
This is probably because you are using w2web, always make sure that the
complex calculation box is not checked before you do the initialize
calc. steps. During the initialize calc. steps, the program will
generate case.in2 (non-complex) or case.in2c (complex). If it generates
case.in2c, it wi
Dear all:
I tried to calculate the sample TiC in the userguide to verify the
Wien2k_13. However there is always the error in the step dstart like the
following:
Error in DSTART
'DSTART' - can't open unit:
15
'DSTART' -filename:
TiC.in2c
'DSTART' - status: old form:
for
14.06.2013 11:12, wasim raja Mondal wrote:
ATOM 1 Ba1ATOM 5 O 5
RMT( 1)=2.5 AND RMT( 5)=0.0
ATOM 2 Ba2ATOM 6 O 6
RMT( 2)=2.5 AND RMT( 6)=0.0
ATOM 5 O 5ATOM 5 O 5
RMT( 5)=0.0 AND RMT( 5)=0.0
atom Z RMT-max
14.06.2013 10:27, wasim raja Mondal wrote:
Now in initialization I am getting the dstart
error. From the dstart error discussion in the mailing list, I have
checked that there is no error before dstart
forrtl: severe (24): end-of-file during read, unit 81, file
/home/raja/start_BaRuO3/NEW_CAL/Ba
Dear Prof
This tine I have generated only the structure wieh w2web and run in the
command line . I am adding the error details:
raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to
Dear Prof. Peter Blaha and Laurence Marks
I am doing calculation with a structure having space group 194. Initially I
have faced the problem that atom 1 and atom 3 overlap. I have gone through
the mailing list and from the discussion by marks, I have solved the
problem. Now in initialization I am
Thank you Sir,
On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva wrote:
> 04.06.2013 10:25, vishal jain wrote:
>
>> I make a surface Fe(100) using Structgen, During the initilization its
>> shows following error
>> DSTART - Error
>>
> 'DSTART' - can't open unit: 15
> 'DSTART' -fil
04.06.2013 10:25, vishal jain wrote:
I make a surface Fe(100) using Structgen, During the initilization its
shows following error
DSTART - Error
'DSTART' - can't open unit: 15
'DSTART' -filename: Fe1.in2c
Dear Vishal Jain,
I see that both struct files attached have inversion symmetr
Ok. you have at least a Fe(100) surface.
Now you have to "read" what init_lapw tells you and have to act
correspondingly. The problem is not in the dstart step, but previously!
sgroup writes a new struct file for you and you should accept it !
If not, symmetry complains and you get big e
Dear Sir,
As per your suggestion i use make conventional(s) but showing same error
I attached here both error file and structure file
Thanks & Regards
Vishal Jain
On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha wrote:
> Instead of "makeprimitive", use "makeconventional(s)
>
> And please: vie
Instead of "makeprimitive", use "makeconventional(s)
And please: view the resulting structure
On 06/04/2013 08:25 AM, vishal jain wrote:
I make a surface Fe(100) using Structgen,
Following comand I use to make surface
s=loadstruct("Fe.struct")
s1=makeprimitive (s);
n=[1 0 0];
s
Dear all,
I make a surface Fe(100) using Structgen, During the initilization its
shows following error
DSTART - Error
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
I also attached here structure file
Following comand I use to make surface
s=loadstruct("Fe.struct")
s1=makeprimitive (s);
n=[1 0 0]
Dear Prof. Blaha
Thanks for identifying the silly mistake!!!
Regards
Sanjeev
- Original Message -
From: "Peter Blaha"
To: "A Mailing list for WIEN2k users"
Sent: Wednesday, August 22, 2012 4:30:16 PM
Subject: Re: [Wien] dstart error for a monoclinic lattice (w
Dear Wien users
I am trying to do calculations for monoclinic Zr2Ni7 with the following struct
file:
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
23.041440 8.877937 15.561901 90.00 90.00 95.83
ATOM -1: X=0.6133 Y=0.2115 Z=0.
MULT= 2
Dear Wien users
I am trying to do calculations for monoclinic Zr2Ni7 with the following struct
file:
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
23.041440 8.877937 15.561901 90.00 90.00 95.83
ATOM -1: X=0.6133 Y=0.2115 Z=0.
MULT= 2
You cannot make a calculation with RMT=0.06 bohr for Ni ?
> I am trying to do calculations for monoclinic Zr2Ni7 with the following
> struct file:
>
>
> CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
> MODE OF CALC=RELA unit=ang
> 23.041440 8.877937 15.561901 90.00 90.00 95.83
> ATOM -
Respected Sir and all wien2k users,
Till yesterday night I did my calculations successfully with WIEN2K 9.? I was
doing the caclualtions successfully for last few months.? By todays morning I
am trying to persue the same work which I did yesterday or before, are now
giving problems when I try t
Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the one hydrogen atom. To do
this, I've constructed 2x2x2 supercell and try to follow the
instructions described in this paper
(http://www.wien2k.at/reg_user/textbooks/Co
You need "H 1" not "H1" -- atomic symbols require 2 characters, with
additional type in the 3rd (and/or 4th).
2009/7/20 Yurko Natanzon :
> Dear wien2k users,
> I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
> case of one electron being removed from the one hydrogen atom. To
Dear Prof. Blaha,
It works. Thank you for your great help.
Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran
bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF
calculation, which is exactly same as the value pointed in "edit case.insp"
windo
> Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran
> bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF
> calculation, which is exactly same as the value pointed in "edit case.insp"
> window - I didn't run "x irrep -p" or "x lapw2 -band -qtl
Dear all,
I encountered a problem duiring initialization. I made TiC structure totally
same as uersguide and followed it to initialize. In very few chance, it can
initialize successfully. For most cases, "x dstart" shows
DSTART Error
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
In dstart
Somehow you managed to convince w2web that you have a "complex" case,
i.e. that there is no inversion symmetry present,
and thus it executes x dstart -cinstead of x dstart
Remove case.in2c
"change info" and remove the mark for "complex calculation"
Donghui Guo schrieb:
> Dear all,
>
> I
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