--- On Sun, 12/25/11, arqum hashmi arqumhashmi at yahoo.com wrote:
From: arqum hashmi arqumhas...@yahoo.com
Subject: help
To: wien-request at zeus.theochem.tuwien.ac.at
Date: Sunday, December 25, 2011, 9:58 PM
dear users
i am new user of wien2k. firstly i run the TiC example, and i find
dear users
i am new user of wien2k. firstly i run the TiC example, and i find error in
calculating DOS
?
i am runing
wien2k version10?
pentium (R) dual core Xenon processor
operating system is linux
fortran compiler 11.0.074
math libraries 10.1.0.015
Yes, I have already?browsed the archives AND
or?are these? serious problems and ?how
i remove these errors. I will be grateful if you would give me reply.
Thanks and Regards
Arqum Hashmi
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thanks a lot sir Maxim Rakitin of your guidance.
yes i used w2web and i have TiC.in2 file.
but i did not under stand your this sentence.did you check 'complex
calculation (no inversion)' check box on the 'Check info' page of w2web?
thanks and regards
?
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An
?
dear users
Thanks a lot especially sir Maxim
but? when i stat my calculations with complex i find error in start? in
initalize calculation and the error is
?
Commandline: x dstart -c
Program input is:
DSTART - Error
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
?
and in error file
Dear users,
again thanks for quick reply and suggestions
i am only using the wien2K via?w2web.?first i prepared structure generation
file of TiC as write in user guide. then i start Initialize calculation and
when i reach to x dstart, this error apperead at that time??
and the error is
dear users
thanks ABO
when i used your recommended options at the end i find these errors. plz guide
me how i solved these errors. like
?
Compiler Option: mpiifort
C Compiler Option: mpicc
Parallel f90 compiler: mpiifort
?
Compile time errors (if any) were:
SRC_lapw0/compile.msg:make[1]: ***
at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;arqum hashmi
[arqumhashmi at yahoo.com]
Gesendet: Dienstag, 27. Dezember 2011 03:14
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] help
dear users
thanks ABO
when i used your recommended options
/WIEN2k/supercell: Command not found.
0.000u 0.000s 0:00.00 0.0%? 0+0k 0+0io 0pf+0w
error: command?? /home/hashumi/WIEN2k/supercell supercell.def?? failed
Please can anyone tell me about his problem and how can i solve it. i will be
very thankful to you.
Thanks and regards
Arqum hashmi
/supercell supercell.def?? failed
please tell me why this problem occured and how i can solve it.
Thanks and regards
Arqum Hashmi
From: mohaddeseh abbasnejad m.abbasnejad at gmail.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday
and regards
arqum hashmi
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] required help in constructing supercell
cd $WIENROOT
cd SRC_supercell
check the file? compile.msg
eventually just recompile:
make
cp supercell ..
Am 18.01.2012 08:09, schrieb arqum hashmi:
Thanks Sir Mohaddeseh,
i am very thankful to you for giving me suggestion.
but it is not working also
/../../../../x86_64-suse-linux/bin/ld:
warning: i386:x86-64 architecture of input file
`../fftw/.libs/libfftw.a(wisdom.o)' is incompatible with i386 output
?
please tell me how i can solve this problem.
i will be very thankful to you
thanks and regards
Arqum hashmi
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will be very
thankful to you.
thanks and regards
arqum hashmi
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Unknown
lapw2 0804A3D1 Unknown Unknown Unknownstop
error
please tell me why this error occured and whats its solution. i will be very
thankful to you.
thanks and regards
arqum hashmi
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again when you run another? scf
cycle (run_lapw) ?
cat lapw1.def
cat lapw2.def
ls -alsrt *vector? ? (or if you are using $SCRATCH:? ls -alsrt
$SCRATCH/*.vector )
do you have enough disk space ( df) ?
Am 30.01.2012 07:03, schrieb arqum hashmi:
Dear wien2k users ,
my system is Intel(R
can i give proper
symmetry
operation which converts spin up into dn
Please guide me about this or tell me about any literature which explains
symmetry operation (rotation + translation vector) which
transforms the spin-up into the spin-dn atom.
i will be very thankful to you.
Best Regards
Arqum
and regards
Arqum Hashmi
From: Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 8, 2012 6:44 PM
Subject: Re: [Wien] help required
Change the equivalent atoms
Thanks A lot Sir,
it means if i only give translation from one spin up atom to another spin dn
atom in 4th column. it will be fine.
am i correct or not?? or is there any other method in wien2k to
calculate AFM configuration.
Thanks and Regards
Arqum Hashmi
this using wien2k.
2:can we calculate magnetocrystalline anisotropy(MCA) using wien2k.
Thanks and Regards
Arqum Hashmi
From: Peter Blaha pblaha at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday
.
octave 3.6.0
octave 3.4.3
octave 3.2.4
?i will be very thankful to you.
Thanks and Regards
Arqum Hashmi
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?it gives this
Error in LAPW2
'l2main' - error reading parallel vectors
Please guide me why this error occured and how can i solve it.
i will be very grateful to you.
Thanks and Regards
Arqum Hashmi
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super-sp.vectordn_2.old
446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 13:41
super-sp.vectordn_1.old
Kindly tell me what can i do to solve this problem.
i will be very grateful to you.
Thanks and Regrads
Arqum Hashmi
From: Peter Blaha pblaha
Thanks Prof P.Blaha
?
vector files are recent not old. ok i got your point i will try this
High Regards
Arqum Hashmi
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February
?
Please all give your kind concentration and kindly tell me how can i solve this
matter. i will be very grateful to you.
?
Thanks and Regards
Arqum Hashmi
From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien
molecules) and also add a ?top?-layer (repeat the atoms with
z=0 at z=1).
So i want to ask is it possible in wien2k??? and i f possible then how can
i do it?/
just give me little bit hint about this.
i will be very thankful.
Thanks and Reagrds
Arqum Hashmi
-- next part
Respected Prof Blaha and Wien2k users,
Sir, i understand it. yeah in this way i can do it. But if i want to cleave
plane [012] of? this?rhombohedral cell? then how can i do this.
Please also give me some hint about this.
?
i will be very thankful.
Thanks and Regards
Arqum Hashmi
.
---
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 thought
Albert Szent-Gyorgi
On Feb 22, 2012 7:06 AM, arqum hashmi arqumhashmi
Thanks a lot Prof P Balaha,
you very well explained for me. i am very grateful to you.
?
Highly Regards
Arqum Hashmi
?
From: Peter Blaha pblaha at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday
Arqum Hashmi
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Thanks Prof Laurence
the out put of grep -e :WARN *.scf is this
:WARN : RESULT OF INTEGRATION:? 460.2; SHOULD BE:? 460.0
:WARN : RESULT OF INTEGRATION:? 460.2; SHOULD BE:? 460.0
i think its ignorable
Thanks and Regards
Arqum Hashmi
From
i change the values as given in warnings and start again these
calculation or these are ignorable???
i will be very thankful to you.
Thanks and Regards
Arqum Hashmi
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Dear wien2k user,
in wien2k during scf cycle, how can we see the total charge convergence
i mean? total charge not atom by atom..
please tell me i will be very thankful to you...
Regards
Arqum Hashmi
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?? ( 0.0006123 for atom?? 41 spin 2)? 0.0001857
:DIS? :? CHARGE DISTANCE?? ( 0.0011476 for atom?? 43 spin 2)? 0.0002286
:DIS? :? CHARGE DISTANCE?? ( 0.0009012 for atom?? 43 spin 2)? 0.0002113
i can't understand it. it looks like also for individual atoms.
Best Regards
Arqum Hashmi
Thanks a lot sir Stefaan
Now i understand it. i am very thankful to you.
Regards
Arqum Hashmi
From: Stefaan Cottenier Stefaan.Cottenier at UGent.be
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, March 20, 2012 4:03 AM
values as default.
can i get the correct results with this or not???or please give me any
suggestion about this.
i will be very thankful to you
Thanks and Regards
Arqum Hashmi
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, in uporb.error file, it shows this message
Error in Vorb.
i cannot understand what is this error and how can i solve this.
Please guide me, i will be very thankful to you.
Best Regards
Arqum Hashmi
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Thanks a lot Sir Laurence Marks,
Sir,as you advisedto me, i have done already some of these things. i will do
all of these as you recommended.
in this case, you suggested that may be i didn't put the correct format for
these two files.
i am very grateful to you.
Highly Regards
Arqum Hashmi
Arqum Hashmi
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Regards
Arqum Hashmi
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it is correct.but i am worried about it why it gives this error and how i
can fix it.? what you say that, my case.indmc and case.inorb is correct in
format?
Please guide me about this.i will be very grateful to you.
?Best Regards
Arqum Hashmi
From
positions) WIen2k will
recognize this and simplify if you do the recommended initialization.
This will be faster, more accurate and simpler.
Have you used a viewer (e.g. Xcrygen, Atoms, or x struct2cif then a
cif viewer) to look at it?
2012/3/28 arqum hashmi arqumhashmi at yahoo.com:
Dear wien2k users
Most surfaces (particularly oxides) have relatively high symmetry.
And, just because you used software to create the surface does not
make it right.
Attach the structure file (please attach rather than include it); 99%
it has physical errors.
2012/3/28 arqum hashmi arqumhashmi at yahoo.com:
Dear
and Regards
Arqum Hashmi
From: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, March 28, 2012 5:16 PM
Subject: Re: [Wien] plz help required
Send to the Wien list
2012/3/28 arqum
structure is inconsistent with each
other.
i expect that DOS is correct but something is wrong with band structure.
If any one of you give any suggestion that how i can solve this problem. I will
be very thankful to you.
Best Regards
Arqum Hashmi
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point and when i
used graphene with BN, we obtain some ferromagnetic at M point when we plot
band structure.
?
i don't know whats wrong with band structure.
?
Best Regrads
Arqum Hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list
Dear Dr. Gerhard,
yes i put correct fermi energy for spaghetti.
DOS is zero at Fermi energy.
but band structure shows conducting behaviour. i don't know what is the problem
with band structure.
if you give me any suggestion then i will be very thankful to you.
?
Best Regards
Arqum hashmi
Thanks Sir Xavier
i will do it then tell you.
?
Best Regards
Arqum Hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, April 8, 2012 4:41 PM
Subject: Re: [Wien] help
Xavier
On 04/08/2012 09:45 AM, arqum hashmi wrote:
Thanks Sir Xavier
i will do it then tell you.
?
Best Regards
Arqum Hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, April 8, 2012 4:41 PM
Subject
message is printed there
?Error in LAPW2
'LAPW2' - can't open unit: 30
'LAPW2' -filename: GBG-2.energyso_1
i don't know how to solve this and why this error occurred.
Please guide me how to solve this. i will be very grateful to you.
Best Regards
Arqum Hashmi
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Regards
Arqum Hashmi
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Arqum hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, April 9, 2012 10:45 PM
Subject: Re: [Wien] Fw: plz help required
The error message indicates that you should
On 04/10/2012 07:58 AM, arqum hashmi wrote:
Thanks a lot Sir Xavier,
but i mentioned before that i am doing non spin polarized calculation so why i
include spin orbit interaction. why it gives this option although i did
non-spin polarized calculation.
Please guide me in this regard because
Dear Sir Xavier,
i? am very grateful for you guidance to sort out? the problem.
may be it happened but i don't think so because i have 5 more different
structure like this and all giving the same problem.
Anyway,? when i typed the x lapw2 -p -qtl -c. i t gives this error.
hashumi at
Thanks a lot sir xavier ,
yeah you are right i should clean my directory and start it again.
?Anyway i? am very grateful for you guidance to sort out? the problem.
i will do it.
Thanks and Regards
Arqum Hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs
Unknown
libc.so.6 5622CBE5 Unknown Unknown Unknown
lapw1c 0804B081 Unknown Unknown Unknownstop
error
Please guide me how can i solve this problem.i will be very thankful to you.
Thanks and Regards
Arqum Hashmi
-- next part
a corresponding hardware) or
MOST LIKELY: make sure your cell is correctly defined (what are your RMTs, how
many atoms ?)
? ? ? ? ? ? ? what is your RKmax ? Reduce it !
Am 08.08.2012 09:51, schrieb arqum hashmi:
Dear Wien2k users and Prof Blaha,
i am doing calculation of multilayer Boron
Dear Wien2k users,
i am calculating Co-surface calculations with 22 atoms. after 66 cycles it
gives error
LAPW2 - FERMI; weighs written
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main -
me to solve this problem. i will be very
thankful to you.
Thanks and Regards
Arqum HAshmi
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will be very thankful to you.
Thanks and Regards
Arqum Hashmi
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Thanks a lot Sir P.Blaha
i understand it but sir please guide me about that some systems gives 0.000
plasma frequency.
what means by 0.000 plasma frequency?? How can i solve this
problem???
i am very thankful to you.
Thanks and Regards
Arqum Hashmi
: Re: [Wien] plz help required
You need to run joint with option 4 again.
kram can only run when joint was run previously with option 4.
Thus for metals, run joint with option 6 first, write down the plasma
frequency, and than run option 4.
Am 01.05.2012 05:11, schrieb arqum hashmi:
Dear Wien2k
.
Thanks and Regards
Arqum Hashmi
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