END
CORE END
LAPW2 END
LAPW2 END
LAPW1 END
LAPW1 END
LAPW0 END*
One more information that I used the command *runsp_lapw -cc 0.1
-in1new 2 -i 40* in edit optimize.job. Can someone please let me know why
this error appears and what is its solution?
Wit thanks in advance
M. Sajjad
-5,
0 and 5. for the first two values, it runs quite well but occurs in
the third value and it is
*ERROR status in OPT1_vol___5.0
stop error
XCPOT3 - Error
in cycle 2ETEST: 0 CTEST: 0
MIXER END
CORE END
CORE END
LAPW2 END
LAPW2 END
LAPW1 END
LAPW1 END
LAPW0 END*
One more
time QTL -B error appears. the error statement is
*[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI*
* LAPW0 END*
* LAPW0 END*
* LAPW1 END*
* LAPW1 END*
*L2main - QTL-B Error*
*
*
Please someone let me know the solution to this problem?
With thanks in advance
M. Sajjad
Hello again
When trying to execute a simple example, I found that the problem is at the
level of execution of LAPW2 program:
regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP FERMI - Error
and the error message
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
-libraries for Intel-mpi, open-MPI, or
mvapi-mpi
and you must be sure to have linked the correct library in lapw1.
PS: I assume you have been able to run this without
mpi-parallelization
in sequential mode ??
And I also assume, you could run it in k-parallel mode ?
PPS: 6 cores is not a good
Dear Wien users,
I am working with a transition element oxide. After
completing the initialisation when the scf cycle is started the execution stops
after lapw0 ends. In the error file it is stated
'Select error' : no energy limit found for l
Dear all,
This is N. Yedukondalu from uni. of Hyd. I have problem with doing scf
calculation of tetragonal system. I got the following error in
case.lapw1.error file.
Can u please help me to get rid off the problem
*Error in LAPW1
'SELECT' - no energy limits found for L
Hi,
I'm running wien2k on a cluster. I set the lattice constants to be 10
Angstrom. And there are two atoms per unit cell. (Lattice constants are set
to be 10 Angstrom on purpose.) After many iterations, I got following error
message. Has anyone ever dealt with it? Thanks.
Error in LAPW1
Dear Wien2k users:
For Hybrid functional (HF) calculations, I have faced with this error:
LAPW0 END
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
Forrtl: severe (64): input conversion error, unit 29, file
/home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf
Image PC Routine Line Source
hf
not present.
If I do not use a number for the ?fc option, but use ?run_lapw -p -i 40 -fc
?I? instead
Then lapw0 finishes without a problem but the program doesn?t branch to
lapw1. An error message is generated when doing the test
?if ($fcut == 0) goto lapw1
I was able to do ?run_lapw
It is hard to know as you have not provided us with enough
information, so we can only guess. Most likely is that you have setup
the problem wrong, for instance bad RMTs, bad case.in1c or other. Read
the file lapw1.error to see if it has anything, and also the various
output files. Beyond
stop error
#
And this is in the dayfile
#
lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /usr/local/WIEN/lapw1
00DC8E8B Unknown Unknown Unknown
lapw1 00447548 inilpw_ 363 inilpw.f
lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F
lapw1 00413B4E Unknown Unknown Unknown
libc.so.6 2B0950FCDC4D Unknown Unknown Unknown
lapw1 00413A69 Unknown Unknown Unknown
stop error
character: P
(standard_in) 1: illegal character: W
(standard_in) 2: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
We noticed there is a file case.inM involved
: WIENncm is needed for non-collinear magnetism [
http://www.wien2k.at/reg_user/ncm/ ]).
Regarding y: Command not found, my guess is that you set the EDITOR in
.bashrc to y instead of a text editor like gedit, nano, or vi.
Not enough information is given to know why you are getting an error in
lapw1
1. The empty error files should be normal [1,2]. The generated empty
error files are needed by the program so it can determine if something
killed the executable or not [3].
2. The "LAPW1 - Error" by itself is insufficient. You need additional
error information such as an INILPW
Dear Users,
I encountered with the following error before in lapw1 at cycle 3, I used
the following procedure as prof. Blaha answered there was everything ok, but
know in another run I have the same error at cycle 11 ,linearization is at
the first cycle, then what should I do now?
Prof. answered
2011) (40/99 to go)
lapw0 (12:58:20) 8.292u 0.108s 0:08.40 99.8%0+0k 0+3720io 0pf+0w
lapw1 -up(12:58:29) MKL FATAL ERROR on load the function
mkl_blas_dpotrf_u_small
0.820u 0.036s 0:01.01 84.1%0+0k 0+1216io 0pf+0w
error: command /home/sufyan2020/WIENROOT/lapw1
list for WIEN2k users
Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation
Dears developers and users,
I did my calculation for my case peroveskite with the RMT of the wien2k i
used the same steps like in the user guide :
( run[sp]_lapw , save_lapw case_nrel , initso_lapw
method TEMP=0.002, decreasing
kpoints) ut the proplem is still appearing.
Then I used LSDA and tis time the error arises in LAPW 1 and its statement
is
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=
2
'SELECT' - E-bottom -200.0 E-top
-200.0
According to UG and M.list
the details of the error:
struct_afm_check END
LAPW0 END
SELECT - Errorave been
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 1
'SELECT' - E-bottom -5.18127 E-top -200.0
Can some one suggest what I should be doing in this case please?
--
Thanks and regards
while optimization of spinel
compound.
ERROR status in OPT_vol__-2.0
> stop error
LAPW1 END
LAPW1 END
LAPW0 END
PS: We have did this calculation for -5 0 5 as well but found the same error
Kindly guide to overcome this problem.
Best wishes
--
Dr. G
, and .machines file is:
granularity:1
1: n01
1: n01
everything is fine.
But if I still stay on the n01 node, but use n02 to run parallel,
correspondingly my .machines file changes to ,
granularity:1
1: n02
1: n02
Then, my lapw2 parallel is crashed after lapw1.
Thank you very much
Thank you sir. I have not followed that step. I will do it and write you
back .
On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
> After lapw1 and BEFORE lapw2 you need:
>
> x lapwso -up -p
>
> On 09/29/2015 06:30 AM, Paresh Chandra R
2.2% 0+0k
2474176+227528io 46565pf+0w
lapw1 -dn (07:48:10)
in error file I found the error in /dnlapw1.error
thise error :
Error in LAPW1
Thanks
w2web © luitz.at ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http
cycle 8. In terminal it is represented as follows:
in cycle 8 ETEST: .000491915000 CTEST: .0035867
hup: Command not found.
LAPW0 END
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
sed: Command not found.
LAPW2 - Error. Check file lapw2.error
cp
without any problem for 1 k-point. I cheeked the corresponding nodes.
All they were loaded. May be I misunderstood something. Are the
requirements for MPI-parallelization different from that for k-point
paralleization?
Try x lapw1 -p on the commandline.
What exactly is the error
Dear Prof. Blaha,
When I changed the corresponding lines contain 0.000 in [case].in1
file, energy parameter
wasn't fixed and occurred 'SELECT'-error in lapw1.
While I have changed to 0 (integer) from 0.000 in the lines, lapw1 has
done successfully.
Thank you for your many suggestions, I
F.
with regards,
On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋
<ly@hotmail.com<mailto:ly@hotmail.com>> wrote:
Thank you for your mail.
I just found the Error during the compiling process.
I tried to run_scf of TiC with w2web server, just got that following.
Show STDOUT
LAPW0 END
(12:29:22) starting parallel lapw1 at Tue Dec 27
12:29:22 BRT 2011
- starting parallel LAPW1 jobs at Tue Dec 27 12:29:22 BRT 2011
running LAPW1 in parallel mode (using .machines)
5 number_of_parallel_jobs
** LAPW1 crashed!
0.643u 0.849s 0:22.63 6.5%0+0k 0+0io 0pf+0w
error: command /home/nilton
Dear Wien2k users,
I was working with an intermetallic compound with space group Pm-3m
The SCF gave an error and the lapw1.error showed the following
Cholesky INFO=2118
'SECLR4'-POTRF (Scalapack/LAPACK) failed
Can anybody tell me what this means and how we can remove these type
.vectorup
The error message shows it searches this file at the top of your file
system (/). Probably your $SCRATCH variable is incorrectly set at /
rather than at ./ (or /tmp, or whatever).
Stefaan
? with mixing 0.03 and run mbj
scf, but SECLR4 - Error appeared after 6 cycles.
Is there a key point that I didnot consider?! what is necessary to tell
you for helping me?
...
in cycle 5? ? ETEST: 1.689090695000? CTEST: .6411202
? LAPW0 END
? LAPW0 END
? LAPW1 END
? LAPW1 END
? LAPW1 END
Dear Gavin and Tomas,
this is the error in lapw1.error
Error in LAPW1
'INILPW' - can't open unit: 18
'INILPW' -filename: ZrO2-Fe.vsp
'INILPW' - status: old form: formatted
'LAPW1' - INILPW aborted unsuccessfully.
and this calculation with spin polarized
2013/8
i found an error about Li,H and added H
we take rmt for Li=2.0, H=1.3, addaed H=0.95 in space group of
fm-225,in NaCl structure (B1).
Error in LAPW1
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
please suggest me
thanx
with regards
suman banger
1:48 AM, 刘 洋
<ly@hotmail.com<mailto:ly@hotmail.com>> wrote:
Thank you for your mail.
I just found the Error during the compiling process.
I tried to run_scf of TiC with w2web server, just got that following.
Show STDOUT
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER
, wrong symmetry,...)
samaneh javan schrieb:
Dear users,
I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after
4 cycle it stops because of the followed error at lapw1:
Cholesky INFO =12935
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Would you please help me
) (40/99 to go)
lapw0 (14:33:48) 84.997u 1.512s 1:26.52 99.9%0+0k
0+0io 1pf+0w
lapw1 -c -up (14:35:14) 26826.740u 632.907s 7:37:40.89
99.9%0+0k
0+0io 0pf+0w
lapw1 -c -dn (22:12:55) 26500.196u 657.965s 7:32:38.20
99.9%0+0k
0+0io 0pf
Dear wien2k users,
We are running a calculation for Mn doped Bi
supercell. There are total 24 atoms in the cell in which two are Mn atoms.
When we started SCF calculation it has stopped after 8th iteration showing
error in lapw1. After opening the lapw1.error file we
-UNpolarised cases? TiC is
to be calculated unpolarised, as far as I know.
1. stdout (abridged)
...
TiC.scf1up_1: No such file or directory.
Was lapw1 really successfull?
3. uplapw2.error
Error in LAPW2
'LAPW2' - can't open unit: 18
'LAPW2' -filename: TiC.vspup
'LAPW2
x lapw1 -dn -band
x lapwso -up -band
After last run I am getting the following error
{ ERROR IN OPENING UNIT: 9
FILENAME:
./LCMO.vectordn
STATUS: old FORM:unformatted
OPEN FAILED
0.001u 0.000s 0:00.08
Dear users
I'm worried because I can not run the program more wien 2k. The error is
always repeating itself. Problem may be the program
Help
Calculating 3irfe in /home/vandao/meus/3irfe
on Fisica-Host-Wien2k with PID 3617
start (Fri Jun 3 17:58:53 BRT 2011) with lapw0 (40/99 to go
Dear Prof.?Cottnier
?
I have done the MBJ calculation for a simple perovskite system without
spin-polarization successfully. But when I tried for the spin-polarized case
for the same system it shows an error after running the following line:
?
run_lapw -NI -i 1
?
The error is
?
Error in LAPW1
for a simple perovskite system without
spin-polarization successfully. But when I tried for the spin-polarized case
for the same system it shows an error after running the following line:
?
run_lapw -NI -i 1
?
The error is
?
Error in LAPW1
?
INILPW' - can't open unit :18
'INILPW' - filename
line:
run_lapw -NI -i 1
The error is
Error in LAPW1
INILPW' - can't open unit :18
'INILPW' - filename : case.vsp
'INILPW- status:old form: formatted
'LAPW1' -INILPW aborted unsuccessfully.
Is this possible to do the MBJ calculation for a spin-polarized case.
Please help me
08.07.2013 23:53, Karima Karim wrote:
// Ihave wien2k -11 with ubuntu 10.04
// I///have/ calculated a run scf of PrO2 Igot this error
// what is the probleme
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Stack trace terminated
Hi Prof Blaha and Wien2k users,
I have a question regarding wien2wannier interface.
The command w2w returns 'w2w - Error' and when I check the error file
it's written 'w2w' - can't open definition file.
I have installed Wien2k_14.2 without any error. I was able to run all
previous steps
for bulk
Blaha sir,I want to optimize the structure but the calculation
stops and displays the following message.
how I can solve this problems:
** Error in Parallel LAPW1
** LAPW1 STOPPED at ن يون 27 13:07:33 WET 2016
** check ERROR FILES!
'SELECT' - no energy limits found for atom 1 L= 1
'SELECT
Dear wien2k users:
I always wait for your comments and I also inform you that calculation with
wien2k_14 works very well but with wien2k_16 give this error
the part LPW1 works well but that of LAPW2 stops with the following error
LAPW0
LAPW1
LAPW2 - FERMI; weights written
@: Expression Syntax
Dear All,
I am having problems in calculating the Fermi surface of a system using
GGA+SOC+U. I have calculated DOS and band structure and the calculations
were fine. For Fermi surface calculations I performed the following steps:
x kgen
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up
.
In the bandstructure calculation I am getting error at lapw2 run. I saw at the
beginning of case.output2up that it says " Running LAPW2 in single processor
mode" which is the reason to crash. But I have put "-p" switch in my command.
Bellow is the steps I tried. First two commands com
)=2.30, Rmt(Ti)=1.82,
Rmt(O)=1.65. However, when I run the calculation with PBE, iterative
diagonalization, an error appears:
** Error in Parallel LAPW1
** LAPW1 STOPPED
** check ERROR FILES!
Cholesky INFO = 9896
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
I tried to find an answer in WIEN2k's
(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w
stop error
---
I have checked out the lapw1.error , I found the following:
'SELECT
The energy file is produced by lapw1, and does not exust. Hence lapw1 did
not run correctly, you need to inspect the output file (case.output1*) and
error files to see why.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has th
ist for WIEN2k users
主题: Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7
and what is the problem ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never
for WIEN2k users
Subject: Re: [Wien] Fermi - Error in Band structure calculation
You missed a step, see below:
Fhokrul Islam schrieb:
Hi Prof Blaha and Wien2k users,
I am trying to calculate the spin polarized band structure of a
semiconducting supercell with a transition metal impurity
What is the error in lapw2?
The following command in a terminal while in the case directory might
give you more information on the cause of the error:
cat lapw2*.error
On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:
Dear developers and users,
Greetings!
Recently we installed recent
After running bandstructure I have run following commands in terminal to
prepare a new k-mesh and Get following error
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old
peeyush@Peeyush-PC:~/WIEN2k/case
g, 6. Juli 2017 08:18
An: A Mailing list for WIEN2k users
Betreff: [Wien] 答复: error in vorb continues...
Thank you for your mail.
I just found the Error during the compiling process.
I tried to run_scf of TiC with w2web server, just got that following.
Show STDOUT
LAPW0 END
LAPW1 END
Dear Prof. Blaha and WIEN2k users,
I tried your suggestions for spin up and the bandstructure is plotted
successfully.
But after plotting for spinup I gave the corresponding commands for
spin-down for which I am getting an error after x lapwso -dn step as
follows:
[saurabh@saurabh ni]$ x lapw1
Apr 27 22:09:03 IST 2012) with lapw0 (40/99 to go)
cycle 1 (Fri Apr 27 22:09:03 IST 2012) (40/99 to go)
lapw0 (22:09:03) 3.816u 0.080s 0:04.42 88.0% 0+0k 18776+424io 49pf+0w
lapw1 (22:09:07) Bus error
0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w
error: command
)
lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io
3pf+0w
lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k
3224+2504io 1pf+0w
stop error
:10:02 CET 2015) with lapw0 (40/99 to go)
cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go)
lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io
3pf+0w
lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k
3224+2504io 1pf+0w
stop error
-parallel calculation (GaAs.struct from the examples). The SCF cycle was
> finished yielding no problem. However, when trying to calculate the
> bandstructure via w2web the following problem occurred:
>
> After having created the k-list I pressed the button "x lapw1 -band -p&qu
!!!???
dstart:gorina1:1 # This runs dstart in "parallel" on ONE
core ???
lapw1:gorina1:8 # THIS line is not allowed and causes the
error.
Please consult the UG.
Then with "*testpara_la
interaction but for spin-orbit it gives me the following error:
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
Fermi - Error
The dnlapw2.error file reads:
'LAPW2' can't open unit: 30
LAPW2' - filename: Mn110.energysodn_9
I have used the following steps to calculate
dear all wien users
I have encountered a problem in mini program for Cu2ZnGeSe4 structure.(my
parameters are:rkmax=6,kpoint=52 and structure is tetragonal with I-4 space
group)
when i put convergence on force,after some cycles this error occurs:
in cycle 14ETEST: .1252 CTEST
for Cu2ZnGeSe4
structure.(my parameters are:rkmax=6,kpoint=52 and structure is
tetragonal with I-4 space group)
when i put convergence on force,after some cycles this error occurs:
in cycle 14ETEST: .1252 CTEST: .0012684
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1
left, they will be distributed to the residual-machine_name.
#
1:vlsi1
1:vlsi2
1:vlsi3
1:vlsi4
granularity:1
extrafine:1
#
and getting the following error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or di
It turns out that this an error that shows up after one has generated a QTL
file, as for a DOS calculation, and can
Be remedied by switching the QTL in the first three characters of case.in2(c)
to TOT. Thanks, David
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
in x lapw2 -so -qtlmay or may not happen, this
depends on the number of bands, which in certain cases could be
communicated in the wrong way.
On 04/13/2014 08:00 PM, Parker, David S. wrote:
It turns out that this an error that shows up after one has generated a QTL
file, as for a DOS
(40/99 to go)
cycle 1 (Fr 5. M??r 14:39:08 CET 2010) (40/99 to go)
lapw0 -p(14:39:08) starting parallel lapw0 at Fr 5. M??r 14:39:08 CET
2010
.machine0 : processors
running lapw0 in single mode
2.272u 0.024s 0:02.29 100.0%0+0k 0+472io 0pf+0w
lapw1 -up -p (14
[L-marks at northwestern.edu]
Gesendet: Freitag, 28. Oktober 2011 01:39
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] lapw1 divide by zero error
I am pretty sure that you have now isolated the problem to the libsvml
that you are using. The quickest method (for you) is to remove
Peter,
Many thanks for your help. I have followed your instruction and I still
have an error
x lapw1 -nmat_only
At line 20 of file rdswar_tmp_.F (unit = 19, file = 'sub6.vns')
Fortran runtime error: Read past ENDFILE record
2.457u 0.004s 0:02.47 99.1% 0+0k 0+0io 0pf+0w
Have you an idea
the output in terminal and error files if nonzero
3. Check the output of lapw1: *.scf1 and *.output1
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
uncommented : *) xdstart-up #c
*) xdstart-dn #c
*) runsp_lapw
3) then I run optimiz.job
BUT I have this error !
error in LAPW1
'INILPW' - can't open unit: 18
'INILPW' -filename: essai.vsp
'INILPW' - status: old form
] On Behalf Of Peram
sreenivasa reddy
Sent: Tuesday, May 28, 2013 5:15 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem in SO calculation
Dear users,
I got error like below while running SO calculation. Can i
know how to rectify it.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO
Dear users,
I try to calculate the energy gap of silicon using hybrid functional with
Wien2k ver. 13.
I get a problem like below.
/opt/WIEN2k_13/runsp_lapw -hf
LAPW0 END
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
CORE END
CORE END
forrtl: severe (174): SIGSEGV, segmentation
'LAPW1 crashed' is commonly from a preceding error like
rsh: command not found
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01194.html]
or
can't open unit
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01445.html]
or
lapw1c: command not found
28.09.2015 19:45, Krishnaveni. S wrote:
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 1
'SELECT' - E-bottom -5.18127 E-top -200.0
Can some one suggest what I should be doing in this case please?
You should make a search in the mailing archive of WIEN2k
it_w2w
>
> -> x lapw1 -up -p ; x lapw1 -dn -p
>
> -> x lapwso -up -p
>
> -> x w2w -up -so -p
This appears to be correct.
> /forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1/
This is not a lot of information to go by. Are t
Dear Peter BLAHA and WIEN2K users,
I have 80-atoms calculation and after the first cycle of SCF, I got this error :
LAPW0 END
LAPW1 END
LAPW1 END
forrtl: severe (67): input statement requires too much data, unit 10, file
/home/mostefa/WIEN2k/NOURIA/PFN_17.1/PFN_SCF/PFN/./PFN.vectorup
Image
Dear Wien2k,
I have successfully completed scf, band and dos calculations with AFM+SOC+U.
The flow of commands to initiate the wannier90 calculations are
> (init_w2w) options: -up -so
> (x) kgen -fbz
> (x) wannier90 -pp
> (x) lapw1 -up -orb -p
> (x) lapw1 -dn -orb -p
> (x)
+0io 0pf+0w
lapw1 -up (10:39:41) 4040.031u 48.070s 1:30:32.12 75.2% 0+0k 0+0io
0pf+0w
lapw1 -dn (12:10:13) 3980.955u 48.090s 1:34:28.69 71.0% 0+0k 0+0io
0pf+0w
lapwso -up (13:44:42) 0.132u 0.016s 0:00.36 38.8% 0+0k 0+0io 15pf+0w
error: command /home/llh1/wien
WIEN2k users,
I am doing a spin-polarized mBJ calculation with SO as given in UG. After
the calculation converged successfully, I was trying to plot the
bandstructure after creatiing klist_band by giving the following command:
x lapw1 -band -up -c which gave the following error in uplapw1.error
No attachment, so nobody can help.
On Tue, Oct 18, 2016 at 8:51 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:
> Dear wien2k users and developers,
>
> I am facing an LAPW1 error while doing single point calculation. While
> initialize my calculation interac
nd -p" and got
and "end-of-file error". The lapw1 Fortran code and the respective *.def files
were ok in my point-of-view. Therefore, I decided to run the command "x lapw1
-band -p" via console manually and I got no error. Thus, I believe that there
is a bug somewhere in th
'run'. Here is the output:
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
Mixer - Error, No feasible Pratt step
> stop error
If I change mixing to PRATT in case.inm (PRATT 0.0 YES // 0.20
//1.00 1.00// 8)
and clean_lapw to remove broyden files, I get
LAPW0 END
LAPW1 END
LA
The PMPI_Comm_size: Invalid communicator, error stack is almost
always due to issues with how the mpi version was compiled and linked.
Common issues include:
1) Not using the ifort/icc mpi compilers.
2) Not using the correct linking options for the flavor of mpi that
you are using
3) Problems
** Error in Parallel LAPW1
** LAPW1 STOPPED at Tue Jan 4 09:50:31 EET 2011
** check ERROR FILES!
Error in LAPW1
'Unknow' - SIGSEGV, contact developers
---end file
and in gra111.scf1up_1
---begin file
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
:e__0001: OVERALL ENERGY PARAMETER
:05.13 100.1% 0+0k 0+2520io 0pf+0w
lapw1 -up(15:56:51) 0.0u 0.0s 0:00.06 16.6% 0+0k
3944+16io 19pf+0w
error: command /WIENROOT/lapw1 uplapw1.def failed
stop error
thank you
___
Wien mailing list
Wien
LDA+U or EECE calculations require a spin-polarized setup.
You have to use runsp_lapw; or when you want a non-magnetic solution,
runsp_c_lapw.
1) When I am choosing the non-spin polarized case, and run the -dm and -orb
command with -so, it gives me an error stating
LAPW1 END
LAPW0
atoms supecell.
For the 100 atoms supercell ,the procedure was as follows:1- Initialize the
calculation2- run scf cycle(without optimze positions) and -fc 1
After this I got in cycle 4 ETEST: 19.17025568 CTEST: 12.3041727
LAPW0 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2
4052
Time for al,bl(hamilt, cpu/wall) :24.49 24.82
Time for legendre (hamilt, cpu/wall) : 5.195.21
And lapw1.error :
** Error in Parallel LAPW1
** LAPW1 STOPPED at Tue 04 Jul 2023 10:36:17 AM CEST
** check ERROR FILES!
Error in LAPW1
Be
at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks
at northwestern.edu]
Gesendet: Freitag, 28. Oktober 2011 01:39
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] lapw1 divide by zero error
I am pretty sure that you have
: processorsrunning lapw0 in single mode2.272u
0.024s 0:02.29 100.0%0+0k 0+472io 0pf+0w lapw1 -up -p
(14:39:10) starting parallel lapw1 at Fr 5. M??r14:39:10 CET 2010-
starting parallel LAPW1 jobs at Fr 5. M??r 14:39:10 CET 2010running LAPW1 in
parallel mode (using .machines)2
- starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine unset
@: Expression Syntax.
0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
error: command /temp_local/CODES/WIEN2k_v13_**mpi/lapw1cpara -up -c
uplapw1.def
localhost:4
localhost:4
granularity:1
On Tue, Oct 22, 2013 at 2:21 AM, t...@theochem.tuwien.ac.at
mailto:t...@theochem.tuwien.ac.at wrote:
Hi,
I don't know what is the problem, but I can just say that
in .machines there is no line specific for the HF module.
If lapw1 and lapw2
] On Behalf Of Madhav Ghimire
Sent: Friday, February 17, 2012 12:14 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problems in generating case.struct using shell script
and overlapping of spheres with error in lapw1
Dear Ghosh,
Yes, for the space group 166, I have the converted
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