[SuddhasattwaGhosh] Dear Wien2k users
I was trying to plot the density of states of alpha-zirconium with cut off
energy as -6.0 Ry and Rkmax as 7.00 with number of k-points as 8000.
Even though, the SCF cycle converged, I could not replicate the DOS of
zirconium given in the literature.
Now
Dear Wien2k users,
[SuddhasattwaGhosh]
The case.in1 file that is generated has a variable called R-mt*K-max
In case, the default is found out to be 7.00 and we would like to change it
to 8, then should it be changed as 8.00 or 8.0?
Since if we change the file, then it gives the error in
When we are running lstart
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, December 07, 2009 7:35 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k] [Wien2k
Dear Wien2k users
Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in
running lstart and rkmax as 8.0 in the input file
In case, the DOS does not match even when scf converges, what is the first
change we have to make in the input files?
What are the variables to look
Dear Wien2k users
[SuddhasattwaGhosh]
I have a very trivial question on k kgen.
F we have entered 12000 as the number of k-points in the whole BZ, and the
SCF has converged; then what is the command to change the x kgen to 13000 to
do a second SCF cycle avoiding the initialization all over
My current system is having a space group no 194
[SuddhasattwaGhosh]
The SCF cycle converges for 12000 k-points with APW+lo with rkmax 8.00, 8,5,
9.00, 9.5 and 10.0
The Fermi energy in the .scf2 file changes from 0.67 to 0.70 in case of
rkmax of 10.00 (Emax is 2.5)
I guess rkmax is quite
Dear Wien2k Users
[SuddhasattwaGhosh]
My scf cycle has converged with 322 k-points. I had kept Emax at 2.5 and
also varied rkmax from 7.0 to 9.50
The total energy changed from -56165.937 to -56165.959
However the case.scf file shows the following message at the end
ENE: *Warning ** Total
PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] ENE Warning
grep :WAR case.scf
to see the reason of the warning. Or open case.scf and look for the last
place where :WAR appeared.
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear Wien2k Users
[SuddhasattwaGhosh]
My scf
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] ENE Warning
grep :WAR case.scf
to see the reason of the warning. Or open case.scf and look for the last
place where :WAR appeared.
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear Wien2k Users
[SuddhasattwaGhosh]
My scf
Dear Wien2k users,
[SuddhasattwaGhosh]
I am trying to build the structure of beta-uranium with space group
136_P42_mnm
Dear Wien2k users
[SuddhasattwaGhosh]
In case the crystal structure of solid solution A0.6B0.4 is available, where
A and B both occupy equivalent positions, is it possible to generate the
structure using StructGen in Wien2k.
How can mixed character of lattice points be handled in Wien2k?
Dear Wien2k users
[SuddhasattwaGhosh]
After I get an error in the SCF cycle and I subsequently clean lapw
directory, and I restart the initialization again, I notice there is
complex selected in dstart.
Can anybody inform what is complex selected mean and how we can remove it
because it
Try to change the global energy parameter in case.in1 file from the default
value of 0.30 to 0.90 or 1.0
What is your RKmax?
Hf would require around 8.00.
What is the MT radius (RMT) in the struct file?
See by changing it to 2.5.
Cheers
Suddhasattwa Ghosh
_
Dear Wien2k users,
I am currently working on a body centered monoclinic system with P2/m space
group.
However it seems that there are currently some problems in Wien2k as far as
monoclinic systems are concerned.
Does anybody know how to convert the atomic positions in P2/m to B2/m
positions
some
literature on how large this needs to be (or maybe someone can give
relevant references).
On Mon, Dec 21, 2009 at 11:00 PM, Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in wrote:
Dear Wien2k users
[SuddhasattwaGhosh]
In case the crystal structure of solid solution A0.6B0.4 is available,
where
Dear Wien2k users,
Is spin orbit coupling a must for f-systems?
Does minimization of internal coordinates strongly depend on spin orbit
coupling or it would give more or less the same results.
I ask this question from the perspective of f-systems.
I am currently working on alpha- zirconium
Dear Dr.Blaha,
Thanks for your suggestions.
My question on zirconium was totally independent of my first question on
spin-orbit coupling.
Probably, I did not make it clear in my mail. I am sorry for that.
Suddhasattwa Ghosh
-Original Message-
From:
Dear Michael,
Thanks for the suggestions.
I want to go step by step as is generally suggested in Wien2k.
I did the volume optimization for the case when it is not with spin orbit
coupling.
However, I did not know that the difference would be so much.
Suddhasattwa Ghosh
-Original
Auftrag von Ghosh SUDDHASATTWA
[ssghosh at igcar.gov.in]
Gesendet: Dienstag, 29. Dezember 2009 14:31
An: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution
inWien2k
Dear Dr. Lawrence,
Thanks for the reply,
I have AB solid solution
Dear Prof. Blaha and Wiens2k users,
I had a few clarifications on the geometry optimizer ( I did not get it in
the UG)
1. There is an option in the window of geometry optimizer. That is the
Maximum number of structure changes. If we do not enter any number, what
is the default value the
Dear Michael,
I guess the values of the energy volume and pressure comes in the same
window as the energy curve.
I am not able to figure what you actually mean by saying that optimize c/a
ratio and equation of state from volume optimization.
The energy curve in fact comes from optimize.job and
correspond to volumes larger than the equilibrium volume.
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear Micheal,
As suggested, I did the volume optimization with -5% to +5%
The values are as shown for alpha-zirconium.
V0 B(GPa) BP EO
309.5778 100. 5.000 -14396.842
Vol energy de(Birch
parabolfit_lapw (see UG).
However, there is even an alternative listed in the UG (did you read it ?).
It is called 2Doptimize
This is probably what you want to use in your case.
Ghosh SUDDHASATTWA schrieb:
Dear Michael,
I guess the values of the energy volume and pressure comes in the same
Dear Wien2k users,
The 8th option in the optimize (V,c/a) executable is not there.
Can anybody inform as to how we can access the simultaneous volume and c/a
optimization module through w2web.
When we scroll down the options, there seems to be only 7 options.
Suddhasattwa
list for WIEN2k users
Subject: Re: [Wien] Wien2k User Group] 2DOptimize package in w2web
It is not implemented in w2web yet.
You will have to open a terminal window (xterm), change into your
working directory and type in the commands.
Ghosh SUDDHASATTWA schrieb:
Dear Wien2k users,
The 8^th
Dear Wien2k users,
It is mentioned in the Wien2k website that only B setting for monoclinic
lattice are allowed.
The Bilbao Crystallographic Server has a SETSTRU has a module for the
transformation of C12/m 1 symmetry to the following symmetries
C12/m1
A12/m1
I12/m1
A112/m
B112/m
Dear Wien2k users,
I did SCF using both charge and energy convergence criterion and SCF
converged successfully.
I again applied force convergence criterion of 1mRy/atom and it still
converged but with a comment in the beginning
Force convergence not possible, Forces not present.
When I
there are, of course, no forces to calculate because of
symetry reasons.
Regards
Xavier
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k users,
I did SCF using both charge and energy convergence criterion and SCF
converged successfully.
I again applied force convergence criterion of 1mRy/atom
Xavier
Ghosh SUDDHASATTWA a ?crit :
Hi Xavier,
The Pearson symbol is hP3 and the space grup is P6/mmm, No. 191
Suddhasattwa Ghosh
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: Wednesday
(not allowed to change).
In such situation there are, of course, no forces to calculate because of
symetry reasons.
Regards
Xavier
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k users,
I did SCF using both charge and energy convergence criterion and SCF
converged successfully.
I again applied
Dear Wien2k users,
I would like to know if negative coordinates are allowed in StructGen
module.
As for a monoclinic setting, the standard is C12/m1 and if we convert it to
a non-conventional setting B112/m, the various atomic positions (x, y and z)
are coming negative. This was done in the
Dear Wien2k users,
The incorporation of spin orbit coupling is carried out by changing suitably
the case.inso file.
There are two lines in the inso file for which I wish to seek clarification.
First there is NX
Then
NX1 -4.97 0.0005 atom number, e-lo, de(case.in1), repeat NX times
What
, Phys.Rev. B 64,
153102 (2001)
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear Wien2k users,
The incorporation of spin orbit coupling is carried out by changing
suitably the case.inso file.
There are two lines in the inso file for which I wish to seek
clarification.
First there is NX
. The
first number of that line is the sequence number of that position in
case.struct (i.e. you can easily omit the lighter atoms).
There are a few limitations when using RLO's. See
http://www.wien2k.at/reg_user/limitations/
Stefaan
Citeren Ghosh SUDDHASATTWA ssghosh at igcar.gov.in:
Dear
Dear Dr.Stefaan and Wien2k Users,
The variables NX and NX1 and emax in case.inso have to be changed in order
to do SCF with spin orbit coupling. The default direction of magnetization
given in the case.inso file is 0 0 1. The SCF has converged successfully
with 0 0 1.
I would like to know if
Dear Wien2k users,
I am running Wien2k and all parallel libraries MPI, Scalapack, PBlas and
FFTW have been included during the compilation of Wien2k. Our queuing system
is SGE.
There are scripts available in the FAQ which is suited for SGE queuing
system.
I would like to know as to how we
Dear Wien2k users,
For a valid case.struct file made in Wien2k, if we call x supercell, and
modify it as per our choice, we have to initialize the SCF.
If suppose we make a supercell in PHONON, then import it to Wien2k, then
what is the procedure for its initialization?
Suddhasattwa
Dear Dr.Blaha, Dr.Cottenier,
There are not many mails (in the mailing list) on the construction of
supercell in Wien2k. Probably, it is so user-friendly I guess. However, for
a beginner like me, I would like to get a step by step introduction to
construction of supercell and its implementation
Dear Wien2k users,
If we are doing a supercell calculation for a partially ordered phase or an
alloy ( we consider that it is not an impurity calculation), then how do we
break the symmetry in such a case in Wien2k?
Any suggestions would be useful.
Suddhasattwa
-- next
Dear Wien2k users,
I am running Wien2k and all parallel libraries MPI, Scalapack, PBlas and
FFTW have been included during the compilation of Wien2k. Our queuing system
is SGE.
There are scripts available in the FAQ which is suited for SGE queuing
system.
I would like to know as to how we
Dear Wien2k users,
I have a general question on the global energy parameter in case.in1 file.
In which case the energy parameter is different for d and f orbitals?
If they are kept same and that is what I usually do, then what would be the
implication of having it different in the .in1 file
Hi Stefaan,
I hope you remember that you gave the suggestion of changing the energy
parameter from 0.90 to 1.3. (my earlier mail on some errors)
After you suggested that, I have kept the energy parameter for d and f
orbitals as 1.30 (1.20 also is quite a good value, the ENE increases only
Dear Wien2k users,
If both mpi parallel and k-point parallel have been configured in Wien2k and
we want to run only mpi parallel, then how do we have to select this option
from w2web?
Moreover, I am still confused about the question of the queuing job process
in Wiwn2k. As a root
Dear Wien2k users,
I did three types of calculations for gamma uranium.
SCF without spin orbit and without spin polarized
SCF with spin orbit and without spin polarized
SCF with spin orbit and with spin polarized
The ENE for these SCF cycles was -56165.956 Ry, -56166.379 Ry and -56166.372
Hi Wang,
I have rather a small question on the files that you have shown.
0.30 as a global energy parameter seems to be too low for f-systems.
I am really surprised that your SCF cycle has not shown any QTL type
error.
Can you please also tell me that why in the case.in1 file you have
Dear Wien2k users,
Consider an atom A (heavy element) with let us say, 5 different non
equivalent atoms in the crystal lattice.
During the spin orbit coupling initialization, we have to modify the
case.inso file.
In case we incorporate only 4 atoms for so coupling and leave one of the
Hi Stefaan,
Thanks for your reply.
I did it for all allotropes for uranium (with lo+apw for all orbitals)
Keeping Emax as 2.50 (as per your suggestions in the book you have posted in
Wien2k website)
I got the following values.
Alpha-uranium
ENE wo spin orbit: -112331.927 Ry
ENE with spin
Dear Prof. Blaha,
I have posted this mail before. Unfortunately, I have not got any response
so far. Since I am fairly a new user of Wien2k, I would kindly request you
to help me in this regard.
I would like to configure Wien2k in mpi parallel and k-point mode.
My system is SGE.
I would
Dear Wien2k users, Dr.Blaha, Dr.Marks, Dr.Stefaan,
I have tried it hard to solve the problem of partially ordered phase problem
in Wien2k; but have failed. Please help me in this regard.
UZr2 is partially ordered structure.
Zr occupies (0, 0, 0)
U and Zr randomly occupy (0.6667,
The demo version is only for Fm-3m space group. In case your system belongs
to this space group, I guess you can do it.
The case.d45 can be easily generated by PHONON for TiC as is given in the
manual for Wien2k and PHONON.
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Friday, February 19, 2010 3:52 PM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] [Wien2k User Group] Lattice stability in bcc,fcc and hcp
and other crystal structures
Thank you Stefaan,
Is there any way out to simultaneously
Thanks Stefaan,
1. I want optimized positions in case of experimentally known crystal
structures. Does it really help? Is it worth doing? I may be wrong or may be
doing what is not required.
2. I want to do only internal coordinates optimization for metastable
phases. Is it incomplete?
Dear Stefaan,
Thanks for the reply. Let me explain my position. Let us take an example of
uranium.
The stable phases of uranium are C-centered orthorhombic (alpha), primitive
tetragonal(beta) and fcc (gamma).
Getting the atomic positions of these phases from ICSD, I can calculate the
ENE
Dear Dr.Blaha,
As given in the Wien2k website on the limitation that forces are not
implemented yet in spin orbit coupling. In case, we want to do a min_lapw
after we have save_lapw (spin orbit as well as spin polarization SCF) for a
heavy element, would min_lapw work in this case?
Or we have
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Monday, February 22, 2010 1:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k User Group] Lattice stability in
Dear Wien2k Users,
The UG explains beautifully the structure optimization of TiC which is
carried out by option 1 of structure optimization.
The input is the change in volume with constant ratio A:B:C
We input is as
-10
-5
0
5
10
In the w2web.
Now if we choose an orthorhombic
either compressed or expanded by given percentage.
2010/2/27 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Dear Wien2k Users,
The UG explains beautifully the structure optimization of TiC which is
carried out by option 1 of structure optimization.
The input is the change in volume with constant
Dear Prof. Blaha,
I have the following requests to make with regard to the
revision of the user guide. I seek your pardon if I am my crossing my limits
but I guess I have found the following issues to be missing. May be my
ignorance has to do with it; still I raise these issues, in
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Saturday, February 27, 2010 1:33 PM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] [Wien2k Users] Input for Option 6
it.
Regards
Xavier
Ghosh SUDDHASATTWA a ?crit :
Dear Prof. Blaha,
I have the following requests to make with regard to the
revision of the user guide. I seek your pardon if I am my crossing my limits
but I guess I have found the following issues to be missing. May be my
ignorance
in this directory after the compilation.
Can anybody tell me how to rectify this problem? Or is there any error
indeed? How to remove this error?
Suddhasattwa Ghosh
SUDDHASATTWA GHOSH
Scientific Officer (D)
Pyrochemical Process Studies Section
Fuel Chemistry Division
Chemistry Group
Indira
[SuddhasattwaGhosh] Dear Wien2k users,
I have currently installed Gnuplot in the computing cluster where Wien2k is
installed. Still, the density of states profiles do not seem to come in the
w2web. Can anybody tell me what the problem is?
Thanks in advance
Suddhasattwa Ghosh
Dear Wien2k users,
During the initialization of x kgen in w2web, it is mentioned
For experts:if number of kpoints is set to zero, you must specify 3
divisions of the reciplocal lattice vectors
Should reciplocal be reciprocal??
-- next part --
An HTML
to check by yourself.
If you are not satisfied of what was generated by x optimize, you may
also create your own struct files and modify the optimize.job to use
them.
regards,
Yurko
On 1 March 2010 10:16, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote:
For Option 5: a 2D hexagonal structure
Dear Wien2k Users,
I am calculating the ENE of a metastable phase. My approach is the following
1. Calculate ENE without spin orbit
2. Calculate ENE with spin orbit
2. Volume optimization of the structure
For 1, I had to choose global energy parameter as 1.70 as the Fermi energy
was
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
If your fermi energy is really that high, you may have to increase
EMAX in case.in1 (last line), otherwise you do not have enough
eigenvalues to fill in all your electrons.
Ghosh
have to increase
EMAX in case.in1 (last line), otherwise you do not have enough
eigenvalues to fill in all your electrons.
Ghosh SUDDHASATTWA schrieb:
Dear Wien2k Users,
I am calculating the ENE of a metastable phase. My approach is the
following
1. Calculate ENE without spin orbit
2
Dear Dr.Stefaan,
Coming back to the problem we discussed regarding lattice stability a few
days back, I have done a few things but am not able to proceed further.
I imagine Pu in a Zr lattice (hcp, space group 194)
There is only one equivalent position (0.333 0.67 0.25)
I replaced
Dear Dr. Stefaan,
I constructed a 2x2x2 supercell and incorporated Zr1 and Zr2 at two
different sites with U.
When I initialized SCF with phase 1 that is nn
I got the following errors
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
DSTMAX:
Dear Stefaan,
Probably you are right. But then how to tackle with the point you raised
(point no.2)
One thing would be to vary c/a with constant volume (option 2), but then I
do not have a priori information on the optimized parameters.
Suddhasattwa Ghosh
-Original Message-
From:
Dear Stefaan,
There was indeed an error on the spaces I unknowingly ignored while changing
the supercell struct file.
However, when I copied the supercell file into case.struct file and
initialized nn , the following error came
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp
Dear Stefaan, thanks for the prompt reply.
When I chose yes in the initial instant, it went to the original struct
file and everything got converted to P1 symmetry with 24 nonequivalent atoms
and not 16 atoms in the supercell.
When I chose no, sgroup automatically found the space group and after
Dear Wien2k users,
I was trying to find out ENE for Fe_cubic case (Space Group: 229). It worked
ok for case which was not spin polarized. After spin polarization
initialization, the SCF also converged but with a warning message in ENE
**WARNING**
When I checked the case.scf2up and
Dear Stefaan,
In fact, I used the in1ef option in the w2web; still I got that warning
message. I increased the Emax; but the warning message persisted.
Even though you say that it is innocent, I am trying to figure out as to how
we can remove the warning message.
I also tried for Fe_cubic
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 of
] [Wien2k Users] lapw.error Cholesky INFO
Either your struct file is wrong (two atoms at identical position) or
case.in1 is wrong (energy parameters of APW and LO identical), or
RKMAX is unreasonably large,
Ghosh SUDDHASATTWA schrieb:
Dear Wien2k users,
I was working with an intermetallic
Xavier
In the case of case.outputsgroup this number indicate the number of atoms in
the unit cell (inequivalent and equivalent).
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k users,
I want to know if the number in line in case. outputsgroup
==No. of atoms in unit cell
Or the number
the number of inequivalent atoms in the unit cell.
Regards
Xavier
In the case of case.outputsgroup this number indicate the number of atoms in
the unit cell (inequivalent and equivalent).
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k users,
I want to know if the number in line in case
Dear Wien2k Users,
The following error came while calculating DOS for our case
forrtl: severe (24): end-of-file during read, unit 1001, file
/group5/cg/sghosh/WIEN2k/lapw/Hexagonal_Zirconium/Hexagonal_Zirconium.qtlato
m_1
Image PCRoutineLine
Dear Wien2k Users,
I was trying to do a c/a optimization for hexagonal zirconium (well studied
system; example Blaha'a paper on hcp metals). I used Option 2 in the
optimization and varied the c/a ratio from -20 to +20.
The rkmax was 8.00 and RMT around 2.3
There was an error overlapping
in the structure
generator (reduce RMT by X%).
Concerning option 2, it really depends of what you want to do.
Are you trying to reproduce pressure effects?
Are you trying to find the equilibrium c/a ratio?
..
Regards
Xavier
Ghosh SUDDHASATTWA a ?crit :
Dear Wien2k Users,
I was trying to do a c
Dear Xavier,
Thank you very much for the nice suggestions. I have reduced it by 8% and
would see how it works.
Suddhasattwa Ghosh
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent:
. increasing the volume of the cell). Then,
ponder what it means that you have 2 degrees of freedom here: a and c,
or alternatively, volume and c/a.
Stefaan
Ghosh SUDDHASATTWA wrote:
Dear Martin,
Probably I am responding to your mail after a long time. And moreover, you
are absolutely correct
Dear Wien2k users,
I have a tried to generate 27 structures with 2 % change for an orthorhombic
case using Option 6 in structure optimization. The UG mentions the use of
parabolicfit_lapw and eosfit6 for an analytic description of the energy
surface.
Can I get more details on this.
I have 27
Dear Wien2k Users,
Does anybody know as to how we can generate the parabolicfit_lapw script
from the scf and struct files
How to generate case.ene and case.latparam.
There is no information in the mailing list regarding this.
Suddhasattwa Ghosh
-- next part --
An
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ghosh SUDDHASATTWA
[ssghosh at igcar.gov.in]
Gesendet: Sonntag, 28. Februar 2010 13:04
Dear Wien2k users,
My case.in1 initially looked this
WFFIL(WFPRI, SUPWF)
8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
00.30 0.000 CONT 1
0 -3.56 0.001 STOP 1
1 -1.38
Dear Wien2k users,
My case.in1 for Fe_cubic_229 after in1new switch looked like this
WFFIL(WFPRI, SUPWF)
8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
.51102 4 0 global e-param with N other choices, napw
00.287 0.000 CONT 1
10.440 0.000 CONT 1
1
Hi Kurt, Thanks for the reply.
My last iteration in case.scf is given
:ITE013: 13. ITERATION
-
:NATO :1 INDEPENDEND AND1 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Fe_cubic_229
LATTICE = B
:POT : POTENTIAL OPTION 13
:LAT : LATTICE
Dear Dr.Blaha, thanks for the immediate reply.
I am really ashamed I made that error. During lstart, I had put -6.0 Ry as
the separation energy. I should have put -7.0 Ry.
Sorry for the shameful error.
Thanks again Dr.Blaha
Suddhasattwa Ghosh
-Original Message-
From:
Dear Kurt,
I made a very fundamental error and again reinitialized the SCF with lstart
as -7.0 Ry
I ran the command run_lapw -cc 0.0001 -ec 0.0001 -in1new 4
I got the modified case.in1
WFFIL(WFPRI, SUPWF)
8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
.64950 5 0 global
I guess you are right Stefaan. It is because of DEPE
I again ran with the LO with energy 1.2002 for L=2
I ended up getting
L2Main-QTL B error.
I guess something is wrong with my session itself.
I will create a new session and come back to the mailing list
Thanks Stefaan again
SG
Dear Wien2k users,
I am getting an unusual error during the 2Doptimize
I had selected the default volume changes with my 41 different c/a ratio
changes.
I had uncommented xdstart but I got the message
rm: No match.
Too many ('s.
Can anybody tell me what this message means
Dear Gerhard,
Thanks for the mail
check that the \' s
in the lines following
foreach i ( \
case something__-8.0 \
...
case something___8.0 \
)
are all correct (check if there are tabs instead
, atoms are treated as elctronically neutral. So no
problem in dealing with variable charge.
best wishes.
swati
--- On Fri, 14/5/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote:
From: Ghosh SUDDHASATTWA ssgh...@igcar.gov.in
Subject: [Wien] Supercells with Different Charges of the Cation
Dear Wien2k users,
I approached the total energy of a compound with Fd-3 m spacegroup (227) in
the following way
1. runsp_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p
2. runsp_lapw -cc 0.0001 -ec 0.0001 -p
I checked the SCF files; no Ghost bands
Then I ran spin orbit coupling programs
Dear Wien2k users,
Can anybody tell me which one is more efficient in finding out the best
linearization energy; in1new or in1ef
I have checked the UG and it says about in1new
the switch in1new N preserves for N iterations the default ... After the N
iterations, ...and a new case.in1 is
Dear Wien2k users,
How can we introduce stacking fault like ABABABABCBCBCBCB and
ABABABABCACACBCB in a 32 atom supercell
Suddhasattwa
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Dear Wien2k users,
I am sorry I am asking the same question again. In the machines file
If I write
1:nx80
1:nx80
1:nx80
The SCF runs with lapw1para and so on a single node (having 8 processors) in
3 cpu's (cores)
Now if write
1:nx80:3
Granularity:3
Extrafine:1
It crashes
Dear Wien2k users,
Due to some problems at the master node (nx0), optimize.job (21 c/a ratio
changes with -cc 0.0001 -ec 0.0001 -so) crashed after completing 3 cases at
nx 80 node.
I again used clean_lapw and started optimize.job at nx80.
However, I have not sure if it has started with the
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