Re: [Wien] Optimisation 4D

[Gavin Abo]

You must enter a proper value. Do it again. => As the program tells you, 
you need to enter a proper value (such as 15, 81 or 256) in the box to 
the left of "specify the % change" in w2web.


On 5/21/2016 1:19 PM, ADIL ES-SMAIRI wrote:

Dear,all users of wien2k when i run the optimisation 4D it gives a erreur
number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
  You must enter a proper value. Do it again.
  number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
  You must enter a proper value. Do it again.
  number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
forrtl: severe (24): end-of-file during read, unit -4, file /proc/20541/fd/0
Image  PCRoutineLineSource
optimize   00426EAA  Unknown   Unknown  Unknown
optimize   00424AA7  Unknown   Unknown  Unknown
optimize   00403BA7  abc_  124  optimize.f
optimize   004033E3  MAIN__ 79  optimize.f
optimize   00402786  Unknown   Unknown  Unknown
libc.so.6  2AB546992A40  Unknown   Unknown  Unknown
optimize   00402669  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 0.0% 0+0k 1752+0io 9pf+0w
error: command   /home/adil/softwars/WIEN2k/optimize upoptimize.def   failed
  how to resolve this problems.i have a structure monoclinique wit a element 
anteferomagnetique.
cordially
--

Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
-
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[Wien] Optimisation 4D

[ADIL ES-SMAIRI]

Dear,all users of wien2k when i run the optimisation 4D it gives a erreur

number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
 You must enter a proper value. Do it again.
 number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
 You must enter a proper value. Do it again.
 number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4)
forrtl: severe (24): end-of-file during read, unit -4, file /proc/20541/fd/0
Image  PCRoutineLine
Source
optimize   00426EAA  Unknown   Unknown  Unknown
optimize   00424AA7  Unknown   Unknown  Unknown
optimize   00403BA7  abc_  124  optimize.f
optimize   004033E3  MAIN__ 79  optimize.f
optimize   00402786  Unknown   Unknown  Unknown
libc.so.6  2AB546992A40  Unknown   Unknown  Unknown
optimize   00402669  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 0.0% 0+0k 1752+0io 9pf+0w
error: command   /home/adil/softwars/WIEN2k/optimize upoptimize.def   failed

 how to resolve this problems.i have a structure monoclinique wit a
element anteferomagnetique.

cordially
-- 

Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
-
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[Wien] imaginary dielectric function

[ben amara imen]

Hi,

Using Wien2k , I have calculate the imaginary part of dielectric function
(epsilon2) as function of photon energy. I have two  questions: :

1) How I can know at which high point symmetry , the epsilon2 is calculated

2 ) I need to calculate , with wien2k, the imaginary part of dielectric
function versus q  ( epsilon 2=f(q)). How can I do this ?

Thanks for your help
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Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

[Peter Blaha]

In a normal runsp calculation, the sequence of program steps is:

x lapw1 -up # creates vectorup and energyup
x lapw1 -dn # vectordn energydn
x lapw2 -up # calculates EF from energy up/dn and clmvalup
x lapw2 -dn # clmvaldn

After an scf cycle, you thus still have "valid" enrgyup/dn and 
vectorup/dn files, thus can run:   x lapw2 -up/dn -qtl


in runfsm we have:

x lapw1 -up
cp energyup energydn 
x lapw2 -up # with a larger NE in case.in2 file  (cp in2up in2)
x lapw1 -dn
cp energydn energyup
x lapw2 -dn # with a smaller NE (cp case.in2dn case.in2)

This gives of course 2 different EF. Small correction of what L.Marks 
said: It is true, that a FSM calculation does NOT give you a true fixed 
point solution, except: you can interpret the difference in EF-up - dn
as a magnetic field, and thus the solution with a fixed moment of M=xx 
is a solution with an magnetic field of delta-EF. (Note, in most of your 
cases when far away from a scf-solution and without metamagnetic 
transitions), the field would be unphysical and really huge (several 
1000 Tesla).


From the above sequence it should now also be clear what you have to 
for the qtls:


x lapw2 -dn -qtl   is fine (since you still have the correct 
energy/vector/in2 files .


x lapw1 -up
cp case.energyup case.energydn
cp case.in2up case.in2
x lapw2 -up -qtl

--
For the DOS:   x tetra -up/dn

Plotting the DOS in Ry is fine.

Plotting both up and dn DOS in eV in one plot is "wrong", since the 
energy scale (0 eV = EF) corresponds to two different absolute energies 
(EF) and thus one should shift up vs dn-DOS by delta-EF !!



Am 21.05.2016 um 06:35 schrieb Laurence Marks:

I believe the problem here is that you have misunderstood the role of
fixed spin moment calculations.

In some cases there may be more than one fixed-point for a spin
polarized calculator, i.e. two or more local minima with different
spins. It can be useful to try and force a particular spin state, for
instance to see if it is stable. The FSM code does this by controlling
the relative number of up/dn electrons. For instance, with -m 8 there
are always 8 more electrons in the up levels than the down, the Fermi
level is not the same for the up/dn states.

The FSM code only gets you close to a possible spin state, it does not
yield a true fixed point. After doing the FSM calculation in all cases I
can think of you need to remove the case.broyd* files and use runsp
again. It may stabilize to a moment of 8, or it may not. You can't tell
the electrons what to do!

If you want to look at what the FSM calculation did, ignoring that it is
not representative of anything, you have to do some tricks. Depending
upon the current state of your directory you may have files case.in2up,
case.in2dn and case.in2_fsm. The last one has the right number of
valence electrons, similar to when you had when you did a straight runsp
(and saved the results I hope). The in2up file will have 8 more, and
in2dn 8 less. You will need to look at the csh script runfsm and see
what it actually does for a normal lapw2, and then adapt this by hand
adding -qtl. (I don't have the script handy.) I do not think there is a
simple script in Wien2k to do this.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent

Co-Editor, Acta Cryst A


On May 20, 2016 22:46, "saurabh singh" > wrote:

Dear All users,

Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation.
The similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
 but there is no answer given for that.
In our case I do the LDA+U calculation I do follow the following
step before calculating DOS
1. init_lapw
2.runsp_lapw  -cc 0.0001
3. runsp_lapw -orb -cc 0.0001
4. runfsm_lapw -orb -m 8 -cc 0.0001

I get total spin magnetic moment in unit cell 8.0001 μ_B.  I do
follow the instruction of user manual where it is recommended that
one should run x lapw1 -orb -up before calculating the DOS. So i did
it then i executed following command
x lapw2 -qtl -up
configure_init_lapw
x tetra -up

the above three command with dn. I calculated total DOS in present
case. The problem I faced that

1. As per the manual "only case.vectordn is ok, but case.vectorup is
NOT the proper up-spin vector and MUST NOT be used for the
calculations of QTLs (and DOS). It must be regenerated by x lapw1
-up ". Its ok then why if I 

Re: [Wien] fold2Bloch installation problem.

[Dr. Sanjeev Kumar Srivastava]

Got it, Oleg. Thank you very much. Could successfully get the Tutorial_1 plots 
as suggested in the newly modified tutorial page. Will try now with my own 
calculations.

Best regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Oleg Rubel" 
To: "A Mailing list for WIEN2k users" 
Sent: Friday, May 20, 2016 10:25:54 PM
Subject: Re: [Wien] fold2Bloch installation problem.

I was able to reproduce the error, which apparently comes from the fact that 
the energy range (ERANGE variable) does not capture the data. The Fermi energy 
should also be adjusted to the actual value in the calculation. Couple of other 
things should be taken care of in the ubs_dots.m, such as ‘G’ variable. There 
is no way to get it universal for all calculations, so it is the responsibility 
of the user to set up %% Init. parameters section. The tutorial is now modified 
to strengthen those points.

Thank you for bringing this up
Oleg

> On May 20, 2016, at 08:23, Gavin Abo  wrote:
> 
> No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist 
> are provided from the SCF calculation, where case.klist was created when it 
> was renamed from case.klist_band.  That is what the following commands in the 
> tutorial do (starting in the case directory):
> 
> mkdir f2b
> cp case.vector case.struct case.klist_band f2b
> cd f2b
> mv case.klist_band case.klist
> 
> Then, when you run fold2Bloch in the f2b directory (containing case.vector, 
> case.struct, and case.klist) using the command:
> 
> ~/fold2Bloch/fold2Bloch -c case.vector 1:2:3
> 
> you should see that it creates case.f2b for the final plotting with the .m 
> files.
> 
> Since ubs_dots.m looks like it will generate a different looking plot than 
> that of ubs.m, the older ubs.m file is needed from the github repository [ 
> https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m
>  ] in order to reproduce the plot shown in Tutorial 1.
> 
> Notice that .unfolded in the tutorial [1] should be changed to .f2b.
> 
> [1] 
> https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html
> 
> On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote:
>> Dear Gavin/Maciej/All
>> 
>> Thank you very much for the help and the suggestion.
>> 
>> I have now installed the 2014a version of MatLab (earlier I had a lower 
>> version), but still have the same problem with ubs_dots.m. However, the 
>> ubs.m file provided by Gavin worked absolutely well. I really don't 
>> understand why I am having the problem with the former!
>> 
>> Certainly, I shall be waiting for Maciej's code.
>> 
>> However, at this stage, I would like to know which file (apart from the 
>> .struct and .klist_band) from a previous SCF calculation I should import to 
>> the directory where I want to do the fold2Bloch? If I understand right, I 
>> need to provide a .unfolded file, and then fold2Bloch creates a .f2b file 
>> for the final plotting. But I don't find any .unfolded file in a Wien2K 
>> calculation!
>> 
>> Best regards
>> 
>> Sanjeev
>> 
>> 
>> Dr. Sanjeev Kumar Srivastava
>> Associate Professor
>> Department of Physics
>> Indian Institute of Technology Kharagpur
>> Kharagpur 721302
>> India
>> 
>> Ph.: 0091-3222-283854 (Office)
>>  0091-3222-283855 (Residence)
>> Mobile:  0091-9735444091
>> --
>> 
>> - Original Message -
>> From: "Maciej Polak" 
>> To: "A Mailing list for WIEN2k users" 
>> Sent: Thursday, May 19, 2016 6:12:26 PM
>> Subject: Re: [Wien] fold2Bloch installation problem.
>> 
>> Dear Sanjeev,
>> 
>> I looked through your ubs_dots.m file, and it looks fine. I never had
>> any problems with it, and I run it on two different versions of matlab
>> (2014a, 2012a (windows)). I copied your script and it works fine on both
>> versions as well. I tried making some common mistakes that you could
>> have made, but none gave me the errors you got. What version of matlab
>> are you running? Try one of those I mentioned, since they definitely
>> work. I'm sure one of your coworkers will have those versions, and for
>> this stage of unfolding you only need your unfolded file and the
>> ubs_dots.m, WIEN2k is no longer needed.
>> 
>> As for the klist_band file generator. I'm working on that intensively
>> and I believe it should be 

Re: [Wien] gather_energy.pl related issue

[Dr. K. C. Bhamu]

Yes, It is empty after running gather_energy.pl.
How to combine two *.energy_1(_2) files?

Kind regards


Bhamu

On Sat, May 21, 2016 at 11:04 AM, Gavin Abo  wrote:

> The script gather_energy.pl is coded to combine parallel files with
> numbers from 1-9 and from 10-99.
>
> The "cat: mbj3.energy_??: No such file or directory" error is because it
> cannot find a parallel file with a two digit number like mbj3.energy_10.
>
> You only have parallel files with numbers from 1-2 (i.e., mbj3.energy_1
> and mbj3.energy_2).  So you can just ignore the error.
>
> If mbj3.energy is empty before that is fine.  However, it is not fine if
> mbj3.energy is empty after running gather_energy.pl.  It should combine a
> non-empty mbj3.energy_1 and mbj3.energy_2 into a non-empty mbj3.energy.
>
> On 5/20/2016 10:31 PM, Dr. K. C. Bhamu wrote:
>
> Dear Users/Gavin
>
> I copied gather_energy.pl into PWD and did chmod +x gather_energy.pl.Then
> I followed
>
> [bhamu@physics mbj3]$ gather_energy.pl mbj3
> cat: mbj3.energy_??: No such file or directory
> [bhamu@physics mbj3]$
>
> I have the following energy files:
> mbj3.energy  mbj3.energy_1mbj3.energy_2mbj3.energydn
> mbj3.energydn_1  mbj3.energydn_2. Where mbj3.energy and mbj3.energydn are
> empty files.
> I am running for non spin polarise and non magnetic case.
>
> Its two CPU based cluster and job was ran on head node.
> What may be source of error?
>
>
> Kind regards
>
> Bhamu
>
>
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