Dear Wien2k Users,
I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the file
struct should be as below;
H LATTICE,NONEQUIV.ATOMS 2 166 R-3m
MODE OF CALC=RELA unit=bohr 6.856115 6.856115 49.573186 90.00
90.00120.00
ATOM -1: X=0. Y=0.
I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the
file struct should be as below;
You asked for the hexagonal information -- which you got. This does
define the correct lattice, and wien2k can read/understand this, but
cannot work with such a structure file as such. As
Thanks you sir,
The value of RMT automatically determined by SET RMT programs. We attached
here input file. if we not SET the RMT values its shows following error
ATOM 1 Fe1ATOM 4 Fe4
RMT( 1)=2.2 AND RMT( 4)=2.2
SUMS TO 4.4 LT. NN-DIST= 4.68872
ATOM 2 Fe2
Try viewing that struct file in XCrysDen, Venus or whatever...
What you have here is one long thin pillar with alternating
thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85
If this is what you want, it does not surprise me that Wien is
having some trouble with it.
--
Dr. Martin
I'm not understand this is problem with structure or not? actually there
was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom
fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al
structure was prepared by w2web
The thin film structure was prepared by
I do not feel qualified to categorically state that it cannot be done
like that, but your struct file does look decidedly strange to me. How did you
arrive at the individual metal layers - at least the aluminum sublattice looks
a bit unusual, with some of the Al-Al distances about half the value
Dear Vishal Jain,
I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
Luis
2014-01-26 vishal jain vjain...@gmail.com
Dear All
We are getting following error after 15 scf cycle.
'LAPW2'
Are you sure that your struct file is correct ??
You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular
for Al only 1.35 ???
Did you, by chance, mix bohr and ang units for the lattice parameters ??
On 01/27/2014 02:13 PM, Luis Ogando wrote:
Dear Vishal Jain,
I believe
Dear All
We are getting following error after 15 scf cycle.
'LAPW2' semicore band ranges too large, ghostband?
Structure file attached with mail and initialization done with these
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)
Thanks and Regards
Vishal Jain
Research Scholar
I repeat the calculation using the original case.in2c
x kgen (2)
x lapw1
x lapw2 -fermi
STOP LAPW2 - FERMI; weighs written
3.6u 0.0s 0:03.70 99.7% 0+0k 0+11520io 0pf+0w
Le Jeudi 19 décembre 2013 8h49, Peter Blaha pbl...@theochem.tuwien.ac.at a
écrit :
Please repeat the calculations,
Dear all users.
I install the latest version of WIEN2k (13.1)
I try to calculate the optic properties :
1-x kgen (with 2)
2-x lapw1 -c
3-change fermi in place tot (case.in2c)
4-x lapw2 -c -fermi
and I get this error
At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
Fortran
The error is telling you that something is mostly likely wrong with your
q.energy file.
More specifically, if I remember correctly, you are using gfortran. What
I can tell you is that the error Fortran runtime error: Bad real number
in item 0 of list input usually happens if a character is
Please repeat the calculations, but use the original case.in2c file
(maybe you made an error during editing this file).
Then do:
x kgen (2)
x lapw1(you don't need -c, this is done automatically)
x lapw2 -fermi(do NOT edit case.in2c before)
On 12/18/2013 05:31 PM, berber mo
hello dear users..
i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64
i have a problem, with mBJ and i follow the instructions in userguide.
i try with GaAs structure :
berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw
prepared GaAs.inm_vresp and changed to R2V in GaAs.in0
Now do:
run_lapw -i 1 -NI
Make sure you use run_lapw with the '_' underscore, or else it will take
run command, which is the same thing as run_lapw, with the non-existent
option 'lapw'. Or, just use run (runsp) for spin polarized and never use
'_lapw' again.
On Fri, Dec 6, 2013 at 8:29 AM, berber mo
thank you very much for your help
Best wishes
berber mohamed
Le Vendredi 22 novembre 2013 11h54, Lyudmila Dobysheva lyuk...@mail.ru a
écrit :
22.11.2013 00:06, berber mo пишет:
i have this error i need your help:
LAPW0 END
LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation
i run scf without error but in lapw1-band
I receive this message error.
Cholesky Info = 5277
Seclr4 -PORTF(Scalapack/lapack) failed.
please help me.
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Hard to say. Do you have the required energy files ???
ls -als *.energy*
lapw2 uses .processes file and not .machines file, thus in
runs with a queuing system this may lead to problems.
I suggest a new job with
x lapw1 -p
x lapw2 -qtl -p
Am 30.10.2013 12:51, schrieb Yedu Kondalu:
Dear
Dear Prof. Peter Blaha,
Thank you very much for your suggestion and the problem is resolved.
Thanking you sir,
Regards
Yedukondalu
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Dear Prof. Peter Blaha,
I want to do a DOS calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to
calculate DOS with same configuration 4 x 8 = 32 processors with a command
x lapw2 -qtl -p in the script file. But the job terminates
Dear experts and users,
I am running a DOS calculation after SCF using 4 x 8 (= 32 processors)
in my HPC. While running the job with same 4 x 8 = 32 processors with a
command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2.
The error is the following
Error in LAPW2
Hi,
There are one or two reasons why this can happen. Some explanations
are given in pages 207-208 of the user's guide. Maybe they will help
you:
www.wien2k.at/reg_user/textbooks/usersguide.pdf
F. Tran
On Sun, 20 Oct 2013, Amine Slassi wrote:
hi,
I made a calcule scf with mbj for a systeme
hi,
I made a calcule scf with mbj for a systeme with doping. but i found a problem
in lapw1. the error appears when the scf close to converge.
lapw1.error
'select' - no energy limits found for atom 5 L=1
'select' -E- bottom -2.32207 E-top -200.000
please help me
On 10/11/2013 02:56 PM, Elias Assmann wrote:
On 10/09/2013 06:03 PM, Gavin Abo wrote:
I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH
might have been set to the root directory were user permission problems
can occur instead of the current directory ./
On 10/09/2013 06:03 PM, Gavin Abo wrote:
I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH
might have been set to the root directory were user permission problems
can occur instead of the current directory ./
Dear users and developers,
I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel
structure. The calculation is running fine for more than 20 cycles ( i have
tried twice) and the stops with the lapw0 error
Error in LAPW0 'LAPW0' - case.grr file not present, which is
Hi,
The value in case.grr is the average of (grad rho)/rho in the unit cell.
Apparently some nonsense large value is obtained. Using a smaller mixing
factor in case.inm (e.g., 0.05) may help.
F. Tran
On Thu, 10 Oct 2013, Dileep Krishnan wrote:
Dear users and developers,
I am using mBJ
I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH
might have been set to the root directory were user permission problems
can occur instead of the current directory ./
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017013.html].
On 10/9/2013 8:56 AM, Vivek Jain
Dear WIEN2k authors and users,
I did a spin-polarized mbj test calculation of Ni (initialization as
in UG) which ran successfully. But when I tried to add spin-orbit
ineraction after mbj run the following error occurs:-
[saurabh@saurabh ni]$ initso_lapw
The file ni.in2c has been generated
It looks like others did SO, then mBJ to get around this error:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html
On
Dear Gavin Abo
It worked as you suggested. Thanks for your information.
With regards
Saurabh Samant
On 10/6/13, Gavin Abo gs...@crimson.ua.edu wrote:
It looks like others did SO, then mBJ to get around this error:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
Dear Gavin Abo WIEN2k users
This is to further inform you that when I am using terminal for
initializing SO in the PBE-SO-mbj calculation, everything is fine. But
as soon as I use w2web for initialing SO keeping all the process and
order the same, while running mbj SCF I get the following error:
.
Sincerely yours,
S. Jalali
*From:* Muhammad Sajjad sajja...@gmail.com
*To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, September 3, 2013 1:15 PM
*Subject:* Re: [Wien] Error in mBJGGA
Dear F. Tran
Thank you for correction. I made a mistake
Dear Wien2k users
I am am running mBJGGA calculations for ternary alloy. the super cell is of
8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin
is involved) have completed with no error, but for 0.75 doping the
following error is appearing.
[msajjad@msajjad SCF75]$
Hi,
you have probably not selected the correct value for indxc in case.in0 or
case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr.
I guess that you did it correctly for 0.25 doping.
F. Tran
On Tue, 3 Sep 2013, Muhammad Sajjad wrote:
Dear Wien2k users
I am am running mBJGGA
Dear F. Tran
Thank you for correction. I made a mistake in case.in0_grr by selecting
indxc value 55 instead of 50, and I am repeating this mistake for two days
:(
True Regards
M. Sajjad
On Tue, Sep 3, 2013 at 3:57 PM, t...@theochem.tuwien.ac.at wrote:
Hi,
you have probably not selected the
, September 3, 2013 1:15 PM
Subject: Re: [Wien] Error in mBJGGA
Dear F. Tran
Thank you for correction. I made a mistake in case.in0_grr by selecting indxc
value 55 instead of 50, and I am repeating this mistake for two days :(
True Regards
M. Sajjad
On Tue, Sep 3, 2013 at 3:57 PM, t
i have found this error to initialize the program
LAPW0 END
SPHBES - Error
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SEARCH the MAILING-LIST at:
Probably, nobody can help without more information about your
calculation setup.
This old post might help:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016162.html
On 8/17/2013 1:15 AM, suman bangar wrote:
i have found this error to initialize the program
LAPW0 END
I done volume optimization after scf calculation for TiC. I cannot found
optimized lattice parameter.
How many E(V) data points did you put into case.vol? According to your
output, you gave only a single point:
vol energy de(Birch-Murnaghan) Pressure(GPa)
That makes sense.
On Sun, Jul 28, 2013 at 3:42 PM, torsten weissbach
torsten.weissb...@physik.tu-freiberg.de wrote:
Dear Prof. Marks,
I tried your patch but the problem showed up again. Then I found out
that the source of the problem could be that I continued a min_lapw
run that was started
Dear wien2k users and Prof Blaha,
I am running the wien2k 13. I want to do my calculation by
mBJapproximation but i find this error when i throw
the commande below :
run_lapw -i 80
hup: Command not found.
LAPW0 END
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
MIXER END
ec cc and
Hi,
there seems to be a small bug in the Wien2k 13 version of mini. A
formatted read error is produced when mini is run for non-spin
calculations. It happens in wrtscf.f. Probably the impact of this error
depends on the fortran compiler (I use ifort 11.1).
Problem occurs in line 25
I guess Peter did change that, and maybe did not test with
non-polarized, or it is your vesion/flags. Please try the attached
which I think is OK but have not fully tested.
I think the values being read are only used for an obsolete algorithm.
On Wed, Jul 24, 2013 at 6:19 AM, Laurence Marks
for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Monday, July 22, 2013 12:09:52 AM
Subject: Re: [Wien] Error in nn and CORE electrons leak out
Hi,
It is very likely that your struct file is problematic. How did you get
your struct file? If you have the structure in the cif format, try
-
From: Hong Jiang jiang...@googlemail.com
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Monday, July 22, 2013 12:09:52 AM
Subject: Re: [Wien] Error in nn and CORE electrons leak out
Hi,
It is very likely that your struct file is problematic. How did you get
your
Engineering
FAMU-FSU College of Engineering
Florida State University
s...@magnet.fsu.edu
- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Monday, July 22, 2013 11:42:48 AM
Subject: Re: [Wien] Error in nn
22, 2013 12:09:52 AM
Subject: Re: [Wien] Error in nn and CORE electrons leak out
Hi,
It is very likely that your struct file is problematic. How did you get
your struct file? If you have the structure in the cif format, try to
use cif2struct.
Hong
于 2013/7/22 10:33, Jifeng Sun 写道:
Dear Wien2K
I have this error ! error in LAPW1 'INILPW' - can't open unit: 18 'INILPW'
-filename: essai.vsp 'INILPW' - status: old form:
formatted 'LAPW1' - INILPW aborted unsuccessfully. Can someone tell me please
what's can i do?!
thanks in advance
Dear Wien2K users,
I am fairly new to Wien2k and recently I was trying to set up a calculation of
Ba3Sm2O5Cl2.
Here is the .struct file:
Ba3Sm2O5Cl2_test
P LATTICE,NONEQUIV.ATOMS: 6128_P4/mnc
MODE OF CALC=RELA unit=ang
8.473535 8.473535 47.453876 90.00 90.00 90.00
ATOM -1:
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Friday, July 19, 2013 3:51 PM
Subject: Re: [Wien] Error in CORE in external field example
What do you think if you apply a field of 100 Ry ???
Am 18.07.2013 08:40, schrieb
This happens often when you run run_lapw from a directory in which you
ran init_lapw for a spin-polarized case.
? 2013/7/22 9:28, ali betaouaf ??:
I have this error !
error in LAPW1
'INILPW' - can't open unit: 18
'INILPW' -filename: essai.vsp
'INILPW' - status:
Hi,
It is very likely that your struct file is problematic. How did you get
your struct file? If you have the structure in the cif format, try to
use cif2struct.
Hong
于 2013/7/22 10:33, Jifeng Sun 写道:
Dear Wien2K users,
I am fairly new to Wien2k and recently I was trying to set up a
What do you think if you apply a field of 100 Ry ???
Am 18.07.2013 08:40, schrieb Yasir Ali:
Hi dear wien2k users and dear P. Blaha
I am just struck with error. i am using an external electric field and
during run_lapw it gives CORE error. when i opend the error file, it
gives a message like
Hi dear wien2k users and dear P. Blaha
I am just struck with error. i am using an external electric field and
during run_lapw it gives CORE error. when i opend the error file, it
gives a message like
_
'CORE' - NSTOP= 362 positive eigenvalue for
Dear wien2k experts
I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have done:
(1) I have created usual NiO.struct file using crystal editor which is
following:
NiO
F LATTICE,NONEQUIV.ATOMS:
Dear Wasim,
I am far from being an expert, but when you call supercell you shift all
atoms a full 2 unit cells in (111) direction. Why? I never tried but
maybe nn has difficulties with that.
Best regards,
Martin Pieper
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
Dear wien2k experts
Dear Martin
Thanks for your reply. I have tried this shift with 0 and 2 both
but I am getting same error in both cases. First time I am doing this.
Please give some suggestion.
Regards
wasim
On Mon, Jul 15, 2013 at 2:52 PM, pieper pie...@ifp.tuwien.ac.at wrote:
Dear Wasim,
I am
Why did you shift all atoms by 2 ???
Don't shift at all. (0 0 0)
What did you do in the vi ... step ???
In principle you would have to assign to each Ni whether it is spin-up
or dn
I don't know what you want to do.
If you want to simulate the AFM2 magnetic structure of NiO, use the
Dear Prof. peter Blaha
Thanks for your reply. I want to calculate U from constrained DFT and for
that I am going through the following example:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
First I have made the structure of Nio.struct which is following:
NiO
F
I don't understand why you have deleted all the atoms ???
Keep them. All you should do is labelling the first Ni atom by Ni1.
When doing s, it is important that you do not shift the columns to the
right (use replace, not insert).
When doing the init_lapw, nn and the other programs will find
Dear Wien2k users and developers
I am interested in evaluation of second and third oorder elastic constants.
I have tried to compile ElaStic 1.0 package using the directions in
README in ElaStic directory.
I have completed the following things
1. /home/dir1/dir2/ElaStic
2..$ tar xfvp
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
Dear wien users Ihave wien2k -11 with ubuntu 10.04 Ihave calculated a run scf
of PrO2 Igot this error what is the probleme
hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace
terminated abnormally.stop
Dear wien2k users,
I have problem while plotting the band structure with x irrep up/dn
calculation. I have run the both x irrep up/dn, x lapw2 -qtl up/dn to
plot band character plots. However, after editing the case.insp, i am
getting the following error when i try to run x spaghatti up/dn.
Dear wien2k users,
I have calculated a structure of 66 atoms, however, when it run in lapw0, error
was coming.
Error in LAPW0
'SETFF1' - ifft too small in xcpot3
'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
'SETFF1' - KKK= 0 0 1
Dear wien2k users,
I have calculated a structure of 66 atoms, however, when it run in lapw0, error
was coming.
Error in LAPW0
'SETFF1' - ifft too small in xcpot3
'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
'SETFF1' - KKK= 0 0 1
As the error shows, the IFFTz value of 2 is less than 2*(KKKz+1) = 4,
where KKKz is 1. In case.in0, you could increase the IFFTz or IFFTfactor
or the recommend way is to set all three values of IFFTx,y,z to 0 to let
Wien2k try to redetermine the values for IFFTx,y,z.
On 6/30/2013 6:49 AM, Tuo
i'm working on ternary compound with spinel symmetry. When I do runsp_lapw,
the SCF failsafter 8 iterations wiith the following error:
*L2main-QTL-B.GT.15 Ghostbands check scf files *
* *I read something about this error such as : The scf cycle fails after a
few iterations which gives some
Did you also do point 1+2 of the faq page ?
Did you check the Another possibility of that page.
Did you see any changes. Is the error again in the 8th iteration ?
grep :DIS case.scf
Very often with the new mixer versions, ghostbands appear due to
user-errors or due to a special case
The error says:
/home/user/Desktop/Wien2k/mixer: Command not found.
Now got your $WIENROOT and do an ls -als mixer
and see if you have the program mixer ???
If not, something happened during installation.
cd SRC_mixer
more compile.msg and search for any problem.
PS: Are you using
Dear. Sir
I doing volume optimization example for PrO2 antiferromagnetic
but I am getting the following error
DSTART ENDS
8.690u 0.250s 0:19.55 45.7% 0+0k 0+15040io 0pf+0w
DSTART ENDS
8.590u 0.270s 0:13.14 67.4% 0+0k 0+15032io 0pf+0w
DSTART ENDS
8.650u 0.290s 0:19.47 45.9% 0+0k
01.06.2013 16:10, wasim raja Mondal wrote:
I doing volumn optimization example for TiC as you
told. But I am getting the following error:
DSTART ENDS
clmextrapol_lapw has generated a new test5.clmsum
LAPW0 END
NN - Error
stop error
ERROR status in test5_vol_-10.0
Almost
You likely mistyped something when inputting the struct file parameters.
On 6/1/2013 5:10 AM, wasim raja Mondal wrote:
Dear Gabin
I doing volumn optimization example for TiC as you
told. But I am getting the following error:
DSTART ENDS
2.5u 0.0s 0:02.53 100.0% 0+0k 0+360io
hello
I'm working on compound with spinell symetry
When I do ' runsp_lapw' there is this following error :
error in Lapw2
'l2main' -QTL-B.GT.15.? Ghosbands, check scf files
But the strange that I did before the same calculation with the same
compound and it worked well
Can some one help
Dear Gavin
Thank you. Now the calculation is running well.
Regards
M. Sajjad
On Sun, May 26, 2013 at 10:45 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Change third line
48 48 72 1.0 1
to
0 0 0 2.0 1
or change IFFT-factor to 3
48 48 72 3.0 1
On 5/26/2013 7:27 AM, Muhammad Sajjad
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values -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
You can try changing the IFFT parameters in case.in0 according to the
info at the link:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html
On 5/25/2013 11:55 PM, Muhammad Sajjad wrote:
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values
Dear Gavin
Thank you for your guidance. I am sorry to say that I can not find the
relative solution or might be I am following your instruction in wrong way.
I am displaying the data that OPT.ino contains in my case
*TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)*
Change third line
48 48 72 1.0 1
to
0 0 0 2.0 1
or change IFFT-factor to 3
48 48 72 3.0 1
On 5/26/2013 7:27 AM, Muhammad Sajjad wrote:
Dear Gavin
Thank you for your guidance. I am sorry to say that I can not find the
relative solution or might be I am following your instruction in wrong
Hello, Vishal Jain,
Gavin is right, the Warnings should disappear if you accept to use the
new case_nn.struct generated by nn. Do sgroup after accepting to replace
case.struct by case_nn.struct. This will find the new space group and
symmetries (you broke some symmetries by removing the
Dear All
I start with TiC structure file and generate TiC super structure using
STRUCGEN.
After removing one atom is shows following error in nn calculation
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE
I think the program will recommend a new struct file in a following step
that you can accept, which will remove the error.
On 5/2/2013 11:09 PM, vishal jain wrote:
Dear All
I start with TiC structure file and generate TiC super structure using
STRUCGEN.
After removing one atom is shows
Dear Wien2k users
I already made this calculation with the previous versions of WIEN2k without
problem,
now with the new machine and the latest Wien2k version. I have this error only
when i calculate QTL
x lapw2 -qtl -up -p
running LAPW2 in parallel mode
calculating QTL's from parallel
Dear wien2k expert,
I have installed wien2k version 12.1 in ubuntu system succesfully with no
error in compilation.
I am running TiC example. I am getting this error in scf running.
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 2
no space left on device
You have run out of disk space on the device containing your output directory,
or for some other reason the process is unable to write to the disk (such as
NFS issues).
Best regards,
--
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
wien@zeus.theochem.tuwien.ac.at
Envoyé le : Dimanche 7 avril 2013 12h16
Objet : Re: [Wien] error in running the x opticc
no space left on device
You have run out of disk space on the device containing your output directory,
or for some other reason the process is unable to write to the disk
@zeus.theochem.tuwien.ac.at
Envoyé le : Dimanche 7 avril 2013 12h16
Objet : Re: [Wien] error in running the x opticc
no space left on device
You have run out of disk space on the device containing your output directory,
or for some other reason the process is unable to write to the disk (such as
NFS
*Dear Sir*
*I founded error during SCF run
*
*Commandline: runsp_lapw -i 40 -NI*
has been sent to system for execution
--
cd /home/nrl/lapw/TiC;runsp_lapw -i 40 -NI
hup: Command not found.
/home/nrl/WIEN2k/lapw0: error while loading shared libraries:
libmkl_intel.so:
Dear Wien2k Users,
I am running Wien2k calculation for semiconductor compound Cu2ZnSiS4. Using
mbj potential, the band gap was very low as compared to the expt. value. So
I have decided to use hybrid functional. I have used the following steps:
1. run: runsp_lapw -p (scf completed without any
Dear Sir
I want to know how can define MKLROOT and Which one system i have to choose
(i choose ILinux (Intel ifort 12.0 compiler + mkl ) )
I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and
l_fcompxe_2013.3.163)
Getting the following error
**
*
I want to know how can define MKLROOT
*
*Usually, MKLROOT is set by adding the following line at the end of the
.bashrc file:
*
*source /opt/intel/composerxe/bin/compilervars.sh intel64
This is for a 64 bit operating system. For 32 bit, intel64 is changed
to ia32. If this doesn't work, most
Dear Sir
Error in run_lapw
I shows how i am getting error
nrl@nrl-desktop:~$ cd WIEN
nrl@nrl-desktop:~/WIEN$ cd Vishal
nrl@nrl-desktop:~/WIEN/Vishal$ init_lapw
continue with lstart or restart with setrmt (c/r)
r
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT
Dear Friend,
Thanks for all your help
I changed the parallel_option and now I am able to run parallel
I donot find words to thanks you and all others who helped me to solve the
problem
Regards and greetings
Raja
On Fri, Mar 22, 2013 at 11:18 AM, Lyudmila Dobysheva lyuk...@mail.ruwrote:
Dear developers and users,
Greetings!
Recently we installed recent Wien2k version with ubuntu OS in Dell server
It is running without any problem.
We have done the k-point parallelization.But it gives the following
error in lapw2.
we will be thankful to you if you can suggest how to overcome this
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
Dear Dr Gavin
raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error
2,'Cu.nsh','unknown','formatted',0
3,'Cu.in1', 'unknown','formatted',0
4,'Cu.inso', 'unknown','formatted',0
5,'Cu.in2', 'old','formatted',0
6,'Cu.output2','unknown','formatted',0
First, you entered the command incorrectly. There should be no space
between the '*' and '.error'. However, your lapw2 error files still
seem to be empty.
Second, did you compile Wien2k with -traceback in the Compiler options
line? If not, you need to add it, recompile, and run the scf
Dear Dr Gavin
Thanks for the response
The error file is empty
I included the -traceback option
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3
-traceback
current:LDFLAGS:$(FOPT)
My guess:
Since this is such a short test calculation for a parallel run, the NFS
might not have written all necessary files ??
Does the error occur in a sequential run ?
or if you use only 2 parallel jobs ??
ls -als *errorwhich error files are not empty ??
cat *.error (without
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