Dear AllPlease answer me this questionexplain why zero kelvin DFT based
calculations are compared with experimentally calculated values at 0 K temp
with regardssikander___
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Resp. AllIn calculation I am facing the following problem, please help me.
Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224
225 check INPUTS OF LAPW1
With best regardssikander
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Dear users I increased Emax from 1.5 to 1.9 in case.int file as shown and run x
tetra command but the energy rangy don't increase from 20 eV. Please help me
how to increase it.
RegardsKhan
Title -0.60 0.002 1.900 0.001 # EMIN, DE, EMAX, Gauss-broadening(de) 3 N
0.000 # NUMBER OF
Dear allPlease help me, I got the following error during my calculation.**
Error in Parallel LAPW1** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014**
check ERROR FILES!Error in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' -
ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' -
Dear All
I am facing this problem in calculation,, so please help
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
with regards
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Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
Dear All please help me
I am making the supercell,
when i give
x supercell command
then i get this problem
Filename of struct file:
case.struct
Fatal Error occured:
Unknown lattice type: CYZ
Program terminated.
0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w
with regards
sikander
Dear Tomas Kana
Thanks for the reply, no when i give the command
run_lapw -p -ec 0.1
and this run for 3 hours and after that i get this error.
with best regards
sikander
On Tuesday, August 26, 2014 2:14 AM, Tomas Kana k...@seznam.cz wrote:
Hello Sikander,
Did this happen after init_lapw
Dear All
I am facing some problem in two of my compounds, i did the doping in both
compounds, when the calculation completed, I checked the band gap with the
command
grep GAP *.scf
which shows the band gap 3.56 and 2.98 eV, but Band structure and density of
states plot shows its metallic
Dear All
PLease help regarding this problem
sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3
coincide.
Error: duplicated atoms found! Atoms #1 and #3 coincide.
diff: Sr.outputsgroup: No such file or directory
diff: Sr.outputsgroup1: No such file or directory
Error:
Dear All
PLease help regarding this problem
sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3
coincide.
Error: duplicated atoms found! Atoms #1 and #3 coincide.
diff: Sr.outputsgroup: No such file or directory
diff: Sr.outputsgroup1: No such file or directory
Error:
Dear All
I am making the supercell but i am facing some problem
- continue with symmetry (old case.struct) or use/edit case.struct_sgroup
? (c/e)
c
symmetry (11:42:54) alpha(3) .lt. 89.8; reset to 90.1
alpha(2) .gt. 91.0; reset to 90.1
0.000u 0.020s 0:00.04 50.0% 0+0k 256+128io
Dear All
Please answer me this question
why we have different spin polarization values by using LSDA and GGA
with regards
sikander
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SEARCH the
Dear User
Please help me that how to solve this problem
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-10.0
LSTART ENDS
0.268u
Dear All
I am getting the following problem in calculating the band structure,
azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up
SPAGH: Read band energy from case.output1
Segmentation fault (core dumped)
2.376u 0.300s 0:02.92 91.4% 0+0k 15288+303440io 2pf+0w
error: command
On Wednesday, July 16, 2014 2:14 AM, sikandar azam sikandar...@yahoo.com
wrote:
Dear All
I am getting the following problem in calculating the band structure,
azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up
SPAGH: Read band energy from case.output1
Segmentation fault
Dear All
Please help me how to solve this problem
Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0
'SELECT' - E-bottom -200.0 E-top -200.0
with regards
sikander
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Dear All
Please help me, when i give the command
cif2struct .cif wrong syntax in _symmetry_equiv_pos_as_xyz:record9
component 1
i get this problem.
so please help me that whats wrong with the file.
with regards
sikander
___
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Dear User
Please help me, how to solve this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri Jun 27 10:34:50 CEST 2014
** check ERROR FILES!
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 2
'SELECT' - E-bottom -200.0 E-top
Dear User
In the initialization i got this problem
dstart -p (10:38:51) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file
/auto/plzen1/home/azam/azam//.rsp
Image PC Routine Line Source
dstart
Dear All
Please clear me that the atomic position which we are using in wien2k are in
cartesian coordinates or in fractional.
with regard
azam___
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Dear all
Please help me, I am facing this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Thu May 29 09:29:44 CEST 2014
** check ERROR FILES!
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 2
'SELECT' - E-bottom -200.0 E-top -200.0
generated.
You have a problem with the symmetry operations. Have you edited the
case.struct keeping the previous symmetry operations ?
All the best,
Luis
2014-05-30 10:08 GMT-03:00 sikandar azam sikandar...@yahoo.com:
Dear All
I am doing the initialization but getting
Dear All
I am doing the initialization but getting this problem,
check in .outputsgroup for proper symmetry, compare
with your struct file and later with .outputs
sgroup has also produced a new struct file based on your old one.
If you see warnings above, consider
Dear ALl
I am doing the initialization and got this problem
13
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
-9.8
:WARNING:
Dear All
I am doing the initialization, and got this problem
lstart (15:23:50) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
13
SELECT ENERGY to
Dear Sir
Thanks a lot for your kind reply.
with regards
sikander
On Wednesday, May 28, 2014 4:38 PM, Stefaan Cottenier
stefaan.cotten...@ugent.be wrote:
I am doing the initialization, and got this problem
The problem starts here:
LSTART ENDS
0.408u 0.000s 0:25.84 1.5% 0+0k
Dear All
I have problem in calculating the band structure, so i saw this email on the
wien2k site
Thank you very much for this report and the analysis. It will be updated in the
next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas:
Hey everyone, I've bee having an issue with
Dear All
I am facing problem when i am calculating the SCF for the compound of
Monoclinic symmetry having space group # 12 (C2/c) and this # space group is
different, which is B2/m in space group list.
So please some one help that what should i do with this type of structure.
I am waiting for
that: no idea. Sorry.
This may be a new line printed by Wien2k 13.1. So likely an older version is
being used.
On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote:
Hello all
I am facing the problem in plotting the band structure, especially for big
compounds like
are you using (cat $WIENROOT/VERSION) ??
look into case.scf1 How many eigenvalues are printed ???
On 09/11/2013 09:22 AM, sikandar azam wrote:
Dear Yasir Ali
I already used both the commands 4 times i used x spaghetti and 2 times
x spaghetti -c
Hello all
I am facing the problem in plotting the band structure, especially for big
compounds like biological compounds.
I get this problem
Commandline: x spaghetti -c
Program input is:
number of k-points read in case.vector= 251
forrtl: severe (174): SIGSEGV, segmentation fault
not look very pretty. The density of states (especially PDOS)
can be more informative.
Oleg
On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote:
Hello all
I am facing the problem in plotting the band structure, especially for big
compounds like biological compounds.
I
END
0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w
I am curious, why don't you have the 1st line? Is *.output1 in place? Other
than that: no idea. Sorry.
Oleg
On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam sikandar...@yahoo.com wrote:
Thanks sir Oleg Rubel,
I alraedy run the command
x
informative.
Oleg
On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com
mailto:sikandar...@yahoo.com wrote:
Hello all
I am facing the problem in plotting the band structure, especially for
big compounds like biological compounds.
I get this problem
Commandline
Hello Users
I am facing the problem, when i am calculating the SCF, it give me this error
Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
please some one help me, thanks in advance.
with regards
sikander
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