Re: [Wien] Mysterious errors parallel jobs

[Lyudmila Dobysheva via Wien]

This is not an error, it was done in such a way just for simplicity: when the 
task starts it makes the file.error with such words, and it is to be changed 
only when (if) the task completes successfully.
Best wishes,
Lyudmila Dobysheva
--
    13 may 2024г., 22:24 +04:00 from Straus, Daniel B dstr...@tulane.edu:
>The jobs seem to be running okay, but there are nondescript messages in the 
>.error files I am trying to figure out.
>For instance, when running a 4 node job with parallel LAPW0, as soon as the 
>job starts, lapw0.error shows “Error in LAPW0”, but the job keeps running, and 
>when LAPW0 completes, lapw0.error is blank. Similarly, as soon as LAPW1 
>starts, uplapw1_1.error
shows “Error in LAPW1” (but uplapw1_2, _3, and _4 are blank), and uplapw1.error 
shows “**  Error in Parallel LAPW1”. However, the job steps keep running, and I 
cannot find any more descriptive error messages. Stdout shows no printed error 
messages—for LAPW0,
the only message printed to stdout is LAPW0 END.
>Daniel Straus
>
>Assistant Professor
>
>Department of Chemistry
>
>Tulane University
>
>5088 Percival Stern Hall
>
>6400 Freret Street
>
>New Orleans, LA 70118
>
>(504) 862-3585
>
>http://straus.tulane.edu/
>
>
>
>
>
>
>
>
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Re: [Wien] error in 2X2X2 supercel MgO following guide

[Lyudmila Dobysheva via Wien]

02.05.2024 16:21, 夏宇阳 wrote:

When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read

...

How can i fix it?

You do not give details:
you pressed x nn
and what did you do next?
What struct file do you use?
What error you received?

Best wishes,
Lyudmila Dobysheva
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Re: [Wien] error in exercise 6(MgO surface slab)

[Lyudmila Dobysheva via Wien]

As far as I understood the problem occurs in a simple scf calculation 
with simple Si - it doesn't work with LDA option and works with PBE?
Then it's better to send us the input files and the sequence of action 
so that we could repeat the problem. And describe the whole problem in 
details, error files, dayfile, and so forth.


Best wishes,
Lyudmila Dobysheva

23.04.2024 14:31, 夏宇阳 :

PBE has no problem.
The version is 23.2.
The compiler are gfortran and OpenBLAS

发件人: "Peter Blaha" 
Try PBE instead of LDA.
Which version are you using ? Which compiler ?

Am 23.04.2024 um 11:35 schrieb 夏宇阳:

It doesnt work with Si.
Same error came out.

发件人: "Rubel, Oleg" 
主题: Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands 
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si 
runs with LDA (using identical initialization parameters).


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Re: [Wien] 回复： Question in optimizing the position of a ferromagnetic material

[Lyudmila Dobysheva via Wien]

28.03.2024 11:13, harri...@sjtu.edu.cn wrote:

In addition, scf will stop at cycle 40.In this case,what should i do.


If you make
runsp_lapw -h
or run_lapw -h
this outputs all the available parameters and defaults, in particular
-i NUMBER -> max. NUMBER (40) of iterations

So, you are to make -i 100 or how-many-you-want after run_lapw.

> you mean i need to have a lower accuracy in minization?

Yes, he does.

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Re: [Wien] Graphene + M

[Lyudmila Dobysheva via Wien]

08.03.2024 21:26, delamora wrote:

I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start to increase, so I run
nohup run -p -nlvdw -NI &
and when I run
nohup run -p -nlvdw -NI -min -fc 1 &
the forces are small again, but they increase again, and so on.


It's not quite clear: forces start to increase and move the atom further 
from the atomic plain of carbon?
What happens next? There should be a minimum force in the center between 
the planes and the second=third place close to the plane. Or the atom 
tends to enter the carbon plane?

What is distance between the planes?
Where is the starting position of the added atom?
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.

Best wishes
Lyudmila Dobysheva
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Re: [Wien] lapw1.def failed

[Lyudmila Dobysheva via Wien]

16.12.2023 10:37, shamik chakrabarti wrote:

At the 7th cycle I got the following error;
    stop error
error: command   /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c 
lapw1.def   failed
 >   lapw1     -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k 
1064+165016io 8pf+0w
 >   lapw0     (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k 
4264+103984io 22pf+0w

In error file it is written as "Error in LAPW1"


Failed here not lapw1.def, but command lapw1c with a standard argument 
lapw1.def
You gave too little information. There should be some info, maybe in 
case.dayfile, or .output1, :log

Is it in parallel mode or not?
Try to repeat in terminal the command
x lapw1 -c
sometimes its output is more informative.
What are other settings? case.in* files?
Check what happened in the first six iterations and compare the outputs 
with those in the 7th.
Was computer well at that time? maybe some accident problem occurred? 
Does the stop repeat at the same place?

and so long, and so forth...

Best wishes
Lyudmila Dobysheva
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Re: [Wien] WIEN2k-3233

[Lyudmila Dobysheva via Wien]

29.11.2023 00:46, Safae Benyoussef wrote:
the technicians of the supercomputer asked me 
to ask you the question if I could install the code on my user account only.


I'd say that you _must_ install only on your account so that the code is 
not available to everyone.


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Re: [Wien] WIEN2k-3233

[Lyudmila Dobysheva via Wien]

28.11.2023 18:30, Safae Benyoussef wrote:
I would like to inform you that I am trying to install the code in my 
account on a supercomputer.

I would greatly appreciate your guidance.


Dear Safae,

Usually if you follow the guidance in the manual it is done without 
problems. When a problem appear you are to describe it here, in the 
list, and we will help.
Also, ask for help your system administrator which knows exactly 
features of your computer and which packages are already installed, and 
how to do if otherwise.


Best wishes
Lyudmila Dobysheva
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http://ftiudm.ru/content/view/25/103/lang,english/
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Re: [Wien] error in Fermi

[Lyudmila Dobysheva via Wien]

02.10.2023 09:49, shamik chakrabarti wrote:
at the   4th iteration it shows an 
error as below;

"  'FERMI' -  INTEGRATION FAILED.STOP IN DOS
  'FERMI' -  RESULT OF INTEGRATION:  447.0; SHOULD BE:  448.0


Program couldn't find one electron that maybe has too high energy.
Maybe you have some unusual system, or some error, wrong lattice 
parameter, ghostbands? Or you calculate excited state and has removed 
one electron from case.in2, case.inm?

Without details it hard to say.

Best regards
Lyudmila Dobysheva
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Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Lyudmila Dobysheva via Wien]

30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote:

-1.0   1.0   Emin  Emax
2 number of atoms
3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
I'd say that 0 0 1 line (new axis z) should be only once:


No, I was wrong, I didn't pay attention to the locrot parameter

Best wishes
Lyudmila Dobysheva
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Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Lyudmila Dobysheva via Wien]

26.03.2023 15:52, pluto via Wien wrote:
To limit the size of the case.qtl I often limit the energy range and the 
printed atoms in case.inq. For example, out of many atoms I only use 2 
atoms, and I set the -1 to 1 range:


-1.0   1.0   Emin  Emax
    2 number of atoms
    3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
    4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

I'd say that 0 0 1 line (new axis z) should be only once:

-1.0   1.0   Emin  Emax
   2 number of atoms
   3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
   4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

Best wishes
Lyudmila Dobysheva
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Re: [Wien] confusion regarding band structure of Graphene

[Lyudmila Dobysheva via Wien]

29.12.2022 17:02, shamik chakrabarti wrote:
                         I have simulated a structure of Graphene 
monolayer with primitive cell. I am getting DOS & voltage accurately. 
However, while plotting band structure I am facing a problem. In 
hexagonal Graphene the band structure can be obtained with 
Gamma-M-K-Gamma, where K is the dirac point. However, in my primitive 
cell I am getting a Brillouin Zone of reciprocal lattice & not able to 
detect the Dirac point.


I am not very good with it, but I'd say you can make your own klist file 
for the band structure. I'd take two files - for the hexagonal with 
Gamma-M-K-Gamma and for the primitive cell, and make the combined one, 
add the GMKG direction, maybe with some necessary factor.


Best wishes and Happy New Year to all!
2020: where is my mask?
2021: where is my QR code?
2022: where are my diapers? Faster!
2023: let it be better!

Lyudmila Dobysheva
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

[Lyudmila Dobysheva via Wien]

22.11.2022 11:35, ma.azadparvar wrote:
The command << parabolfit_lapw -t 4 -f case -g >> is correct and 
generates case.ene  and case.latparam.

Unfortunately, I have faced another error:
opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated
   Enter dimension of fit (number of variable lattice parameters, 1-6):
4  fitcase 15  parameter
forrtl: severe (59): list-directed I/O syntax error, unit 10, file 
/home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene

...

error: command   /home/path/wien2k/eosfit6 eosfit6.def   failed
I have checked case.ene and case.scf files related to the pointed line 
(67) but I could not find any bad numbers or any errors.


It's better that you send us the whole info at once.
Send exactly the command you put and the output of the program to 
terminal and the files that it created.

Send the files .ene and .latparam
Try the same in directory with a simpler and shorter name, sometimes I 
had errors when the names of files were too long, or with some unusual 
symbols (for example your files have two points in the name...).

I prefer making parabolfit without keys and answering the questions.

Best wishes
Lyudmila Dobysheva
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[Wien] strange behavior of QTL's

[Lyudmila Dobysheva via Wien]

Dear all,

I calculate systems with f-electrons, and have noticed some strange 
convergence during the cycles (not once and not in one system).
In the first, second, forth iterations the filling of the f-bands is 
rather reasonable, but what happens in the 3,5,6 ites with the down charge?


1ite
:QTL034: 1.0233 2.8713 0.2151 6.9471.
:QTL034: 1.0176 2.8442 0.1827 0.0900.
2ite
:QTL034: 1.0242 2.8740 0.2214 6.9507.
:QTL034: 1.0182 2.8467 0.1878 0.0990.
3ite
:QTL034: 1.0359 2.9067 0.3241 6.9840.
:QTL034: 1.0293 2.8831 0.2661 6.9510.
4ite
:QTL034: 1.0251 2.8773 0.2304 6.9555.
:QTL034: 1.0194 2.8503 0.1944 0.1155.
5ite
:QTL034: 1.0320 2.8969 0.2838 6.9750.
:QTL034: 1.0257 2.8716 0.2367 6.2775.
6ite
:QTL034: 1.0320 2.8965 0.2829 6.9747.
:QTL034: 1.0257 2.8710 0.2360 6.1812.

:DIS ( 1.5148058 for atom 34 spin 2) 0.4262988
:DIS ( 1.4717688 for atom 34 spin 2) 0.4068688
:DIS (10.3075097 for atom 34 spin 2) 0.3936483
:DIS ( 1.4038974 for atom 34 spin 2) 0.3839130
:DIS ( 8.9221003 for atom 34 spin 2) 0.3558997
:DIS ( 8.7445558 for atom 34 spin 2) 0.3531774

This worsens the whole convergence, IMHO. Is this behaviour normal?
Finally, the systems usually converge, with normal results, and there is 
no such jumps closer to the end of the cycle. This strangeness is only 
at first iterations, and does not affects the final results.


Best regards,
Lyudmila Dobysheva
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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[Lyudmila Dobysheva via Wien]

08.06.2022 15:16, Mikhail Nestoklon via Wien wrote:

For klist_band I used xcrysden and chose the special points.
What can be wrong with this file? Note that the problem occurs only 
after lapwso stage.

P.S. The file is in attachment. Looks fine to me


Yes, it's good.



Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien
:
07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
 > After lapw cycle (run_lapw -p -so -hf -redklist) I save the
calculations
 > and run ‘run_bandplothf_lapw -p -redklist -so’.
 > I expect the energies to be in case.energyhfso file, but this file is
 > corrupted.

I remember that similar strange things happened when the stage "Create
case.klist band" had been conducted in a wrong way.
How did you make it? Number of k-points is suspicious.

Best wishes
Lyudmila Dobysheva



For my calculations, the klist_band has ~200 k points and it is split in 4 
files with ~50 k points each. The resulting case.energyhfso_1, 
case.energyhfso_2, case.energyhfso_3, case.energyhfso_4
 > files contain the same k points which may be found in klist_band_?
 > files, but the case.energyhfso file contains only first 29 k
points from
 > each of them. In addition, they have the same enumeration as
 > in klist_band_? files and not in case.klist_band (i.e., after
29th k it
 > is 1st again and so on). With case.energyhf the numbering of k
points is
 > correct: it is consistent with the main case.klist_band file.
 > Is there something wrong with run_bandplothf_lapw or I am
misusing it?

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Re: [Wien] problems with parallel version of run_bandplothf_lapw

[Lyudmila Dobysheva via Wien]

07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations 
and run ‘run_bandplothf_lapw -p -redklist -so’.
I expect the energies to be in case.energyhfso file, but this file is 
corrupted.
For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 
files contain the same k points which may be found in klist_band_? 
files, but the case.energyhfso file contains only first 29 k points from 
each of them. In addition, they have the same enumeration as 
in klist_band_? files and not in case.klist_band (i.e., after 29th k it 
is 1st again and so on). With case.energyhf the numbering of k points is 
correct: it is consistent with the main case.klist_band file.

Is there something wrong with run_bandplothf_lapw or I am misusing it?


I remember that similar strange things happened when the stage "Create 
case.klist band" had been conducted in a wrong way.

How did you make it? Number of k-points is suspicious.

Best wishes
Lyudmila Dobysheva

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Re: [Wien] Error while calculating elastic constant using IRelast

[Lyudmila Dobysheva via Wien]

02.06.2022 20:21, 413119...@nitt.edu wrote:
When i tried to calculte elastic constant using IRelast i was 
getting error as mentioned below.I dont know why the path of WIEN@k 
library is shown while executing calljob_lapw.so i kindly request you to 
look into this and help me to solve this error.

...

  next is setrmt
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 

...
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command 
not found.


I did not work with this IRelast, so can only write general words that 
there should be the settings in the package.
As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking 
it to /WIEN2k_19.2/x will help.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] local coordinate of Spin

[Lyudmila Dobysheva via Wien]

22.05.2022 19:53, Ruoshi Jiang wrote:
When we calculate the spin-orbit coupling case, we choose the local Sz 
to be parallel to the direction of the chosen magnetization direction(in 
case.inso).


But what about the Sx, and Sy direction? What is the local coordinate of 
the spin? It seems different with the local coordinate of the space.


You are to give in the inso the direction of magnetic moment, that is 
vector (Sx, Sy, Sz)


Best wishes
Lyudmila Dobysheva
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Re: [Wien] Ghost Band error

[Lyudmila Dobysheva via Wien]

21.05.2022 09:46, shamik chakrabarti wrote:
     I have obtained converged structure (Volume vs. E) of 
LiCoSbO6 by using spin polarization only for Co. However, while doing 
a,b,c, Gamma variation for monoclinic lattice I have again encountered 
Ghost Band error. In this case I have found that keeping the spin 
polarization for every atoms keep the simulation going without any 
error. Please suggest am I doing something wrong?


The idea to take magnetic Co and nonmagnetic other atoms allows to start 
calculation from another initial point, and thus to avoid the Ghost Band 
error if it is occasional. But the final solution in most cases is 
unique, and the program will find it. So you do not use "spin 
polarization only for Co" or keep "the spin polarization for every 
atoms": when you make SP calculation all atoms are spin-polarized. You 
can see this in the SCF file (:MMI001-:MMI005 - they do not depend on 
which atoms were magnetic in the inst file).
In some systems there exist few magnetic solutions, and you should 
consider this possibility. Just playing with the file inst will give 
these different states.


So, if your system has certainly only one magnetic solution, the result 
does not depend on the inst file.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] Error In lapw2 while doing AFM calculation

[Lyudmila Dobysheva]

29.08.2021 19:51, 413119...@nitt.edu wrote:
> I am workimg on a system and while running afm calculation i got an 
error in lapw2 .

> STOP L2main - QTL-B Error.
> This is the error shown in STDOUT file
>
> 'LAPW2' - can't open unit: 18
>   'LAPW2' -filename: NaYbO1.vsp
>   'LAPW2' -  status: old  form: formatted

For me looks strange that lapw2 in afm calculation says about NaYbO1.vsp 
file, it is to work with vspup and vspdn files. It looks like the 
command "x lapw2" was put instead of "x lapw2 -up" (?)

QTL-B is another error and I cannot see if the errors are linked.

> This error meaasge is shown in lapw.error
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
> This error message in uplapw2.error.

Best wishes
Lyudmila Dobysheva
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Re: [Wien] Top surface layer seems to be isolated from the rest of the system

[Lyudmila Dobysheva]

25.06.2021 10:29, Dr. K. C. Bhamu wrote:
I am trying to relax the WO3 surface structure (1x1x5 with 15 Ang 
vacuum). 

...
I see after relaxation, the top layer detached from the system (the W-O 
bond length increased from 1.9 to 2.3 Ang)


Maybe just to discuss: imagine that such a structure has minimum at 
larger a and b, so larger volume per atom. And here ab are fixed. Then 
the system tend to increase the volume in the only allowed direction, 
that is c. Look: both 4th and 5th layers move away, that is all 
non-fixed W layers.
I'd try to first relax the lattice parameters ab, let it have the 
desired volume per atom.
And of course you force the system to have geometry of the surface 
unrealistic, this dangling oxygens...


Best wishes
Lyudmila Dobysheva
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Re: [Wien] d start error

[Lyudmila Dobysheva]

30.04.2021 16:10, 413119...@nitt.edu wrote:
When i checked with the compile.msg the error is shown in th R_libs 
directory.


Better show the whole diagnostic in the  compile.msg in the SRC_dstart 
directory.



Lyudmila Dobysheva
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Re: [Wien] Cif File

[Lyudmila Dobysheva]

24.04.2021 15:21, 413119...@nitt.edu wrote:
  I am using wien2k in my ubuntu system and Iam not able to open  this 
cif file into structgen.when i click use this file iam getting an error 
in error files such that "this cif file cannot be acccessed.Also i want 
to know how can i make this as an input file for AFM calculation for Yb 
ions.


If I change the name to simpler - sd.cif, cif2struct starts working with 
the file, but also gives errors:

 cif2struct sd.cif
 Cell dimension(s) missing!
 F F F

So try to change the name and then look again at the diagnostic of 
structgen.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] Error in 2nd iteration

[Lyudmila Dobysheva]

20.03.2021 20:49, Peter Blaha пишет:

I checked the files you sent in the large emails.

...

Did you run a normal GGA calculation first ??


GGA with 10kp in FBZ does not show any error for three iterations in my 
computer.


So, yes: give us the details with which we can repeat the error.

Best wishes
Lyudmila Dobysheva


Am 20.03.2021 um 12:20 schrieb shamik chakrabarti:
I am running a simulation on a compound (str file attached) with 
B3LYP. It shows error (as given below) at the 2nd cycle of the iteration

'SELECT' - no energy limits found for atom  10  L= 0
 'SELECT' - E-bottom   -1.47145   E-top -200.0
I am attaching the struct file herewith this mail.

--
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Re: [Wien] about effective mass

[Lyudmila Dobysheva]

18.03.2021 07:51, Ramazan KATIRCI wrote:

upoptic.error file
'OPTIC' -  can't open unit: 10
  'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
  'OPTIC' -  status: OLD  form: UNFORMATTED


You can see that there is no file Si.vectorsoup. It should be formed by 
the program lapwso -up.

Search here why it is absent.

Best wishes
Lyudmila Dobysheva
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Re: [Wien] Error in paralel Lapw1

[Lyudmila Dobysheva]

08.02.2021 14:24, Murat Aycibin wrote:
I took smaller k value 12 in 5x5x3 grid(100 k points i defined). I got 
the same mistake. I have computer which has 64 GB Ramand i have 16 core 
(intel xeon processes). My machine file is


03 Feb 2021 02:03:56 -0800, Murat Aycibin wrote:
> i have done initial calculation.
> everything is fine and no error. when i go for SCF i am getting below 
> error. I checked several times my inputs, everything looks like fine, 
> without supercell is working perfectly.


To be sure let's start from the beginning:
1) does the calculation of supercell work without parallelization?
2) I see that your machine file is:
 .machines is the control file for parallel execution. Add lines like
#
#   speed:machine_name
...

This is simply cat of .machine file but the
first line should contain #:
# .machines is the control file for parallel execution. Add lines like
...

Yours does not have it. Check.

And if the problem is not solved, describe in detail how you obtain the 
error,your commands, reply of the computer and so forth.


Best wishes
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Lyudmila Dobysheva
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Re: [Wien] running SCF problems

[Lyudmila Dobysheva]

08.01.2021 10:20, Ramazan KATIRCI wrote:

- I am running wien version 19.2 on a machine of Intel(R)Xeon(R) W-2125 CPU @ 
4.00GH with
Ubuntu 20.04.1 LTS WSL on Windows professional workstation, fortran compiler 
ifort and math libraries mkl.
I boutght this software (wien2k 19.2) 2-3 weeks ago. I try to install it, but I 
could not manage.
init_lapw command is running without problem. But when I start to run SCF. I 
encountered the problem. The message output is presented below.


   stop error

grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
lapw0  00404AEE  Unknown   Unknown  Unknown
libc-2.31.so   7FB00CBF70B3  __libc_start_main Unknown  Unknown
lapw0  00404BE2  Unknown   Unknown  Unknown
lapw0  00466136  MAIN__   2295  lapw0.F
lapw0  004ADAE9  xcpot1_ 1  xcpot1.f
libpthread-2.31.s  7FB0199623C0  Unknown   Unknown  Unknown
lapw0  00A3385A  Unknown   Unknown  Unknown
Image  PCRoutineLineSource
forrtl: severe (174): SIGSEGV, segmentation fault occurred
---
I could not solve this problem.


Few reasons can be 1) wrong compilation 2) wrong calculation 3) both

1) make in terminal
x lapw0
Look in output, send us the result in terminal, dayfile, :log, lapw0.error

2) send us the init files in your TiC directory (except clmsum).

> I cannot reach this website https://www.mail-archive.com/

I usually go to global WIEN2k page
http://susi.theochem.tuwien.ac.at/index.html
then to Reg Users and to Search the mailing list. Or you can go directly 
to https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/


Best wishes
--
Lyudmila Dobysheva
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Re: [Wien] Problem faced during elastic calculation

[Lyudmila Dobysheva]

08.01.2021 09:52, upasana chauhan wrote:
I was doing elastic calculations for cubic structure. I found this error 
while doing initialization for tetra.

---
ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 
nstop,iter,tets,test 362 1 9.99974752427E-007

You have to change your atomic configuration in tetra.inst
ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF 
ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 
53.0 8
You have to change your atomic configuration in tetra.inst or Z in 
tetra.struct

--


It is difficult to say without details, but it looks like you could not 
make even simple scf cycle. Have you conducted the simple one?

Now it can be only seen that your tetra.inst contradicts your tetra.struct.
So try and describe your calculation with more details, send the 
mentioned files (tetra.inst and tetra.struct), the initial ones from 
which you had started the elastic calculation, maybe jobs tetra.job. 
There also can be eos.job, was it good?


Best wishes
--
Lyudmila Dobysheva
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[Wien] delays in parallel work

[Lyudmila Dobysheva]

Dear all,

I have started working at supercomputer and sometimes I see some delays 
during execution. They occur randomly, more frequently during lapw0, but 
in other programs also (extra 7-20 min). Administrators say that there 
can be sometimes problems with the net's speed.
But I cannot understand: now I take only one node with 16 processors. 
I'd say that if I send the task to one node the problems of the net 
between computers should not affect till the whole task ends.

Maybe I have wrongly set scratch variable?
In .bashrc:
export SCRATCH=./

During execution I see how the cycle is fulfilled, that is, after lapw0 
I see its output files. This means that after lapw0 the calculating node 
sends to the governing computer the files, and, maybe, here it waits? Is 
this behavior correct? I expected that I should not see the intermediate 
stages, till the work ends.
And the very programs lapw0, lapw1, lapw2, lcore, mixer - maybe they are 
reloaded to the calculating computer every cycle anew?


Best regards
Lyudmila Dobysheva

some details WIEN2k_19.2
ifort 64 19.1.0.166
---
parallel_options:
setenv TASKSET "srun "
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
if ( ! $?WIEN_MPIRUN) setenv WIEN_MPIRUN "srun -K -N_nodes_ -n_NP_ 
-r_offset_ _PINNING_ _EXEC_"

if ( ! $?CORES_PER_NODE) setenv CORES_PER_NODE  16
--
WIEN2k_OPTIONS:
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(

MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$

(MKLROOT)/include
current:OMP_SWITCH:-qopenmp
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread 
-lm -ldl -liomp5

current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:FFTWROOT:/home/u/.local/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:$(MKLROOT)/lib/
current:SCALAPACK_LIBNAME:mkl_scalapack_lp64
current:BLACSROOT:$(MKLROOT)/lib/
current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_
current:CORES_PER_NODE:16
current:MKL_TARGET_ARCH:intel64

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Re: [Wien] LAPW1 error

[Lyudmila Dobysheva]

Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
I have tried many times in new directories.


Better send the whole init package (without clm files), struct, all .in* 
files, klist-kgen, and so forth (gzipped).


Best wishes
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Lyudmila Dobysheva]

21.09.2020 11:18, Ramsewak Kashyap wrote:
I have compared both two method viz. Vol > b/a > c/a and 
3-D variation. I have found the following results :

A) Taking 27 structure variation with 1% change (3D variation option)-
      TiNi_without_vol optimization :
a=7.804420bohr ;4.129921208Ang
b=5.365367bohr ;    2.839229944Ang
c=8.727774bohr ; 4.6185391018Ang

TiNi_after_vol optimization:
a = 7.884109bohr ;  4.172090810 Ang
b = 5.294220bohr ;  2.801580573 Ang
c = 8.839241bohr; 4.677524898Ang

B) With Vol > b/a > c/a optimization :
Value of A is =      8.16927 bohr  ;    4.32299 Ang
Value of B is =      5.13974 bohr  ;    2.71984 Ang
Value of C is =      8.77242 bohr  ;    4.64217 Ang

1. Which one should  be taken as optimized parameters?
2. How much this parameter difference affects  EFG calculation i.e. 
sensitivity of EGF calculation??


1. I'd say that nobody can answer you. You are to analyze yourself. 
Check the convergences, compare the energies (:ENE).
Lifehack: you can gather all the calculations (scf files) into one 
directory and try parabolfit for all of them. Pay attention that all scf 
be read, as they have slightly different names which ,maybe, do not pass 
through the parabolfit's mask. (Of course, all calculations has to be 
done at the same parameters)
2. In my practice, EFG greatly depends on the lattice parameters and 
atomic positions, but this may depend on the system. You can see the 
difference yourself just look in SCFs obtained.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Lyudmila Dobysheva]

18.09.2020 13:07, Ramsewak Kashyap wrote:

---Initial structure
   9.672941  9.768561 10.009879 90.00 99.18 90.00
ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
---After accepting "Use struct-file generated by sgroup?" 
  10.009879  9.672941  9.768561 90.00 90.00 99.18
ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
Here the lattice parameters are changed in cyclic order but atomic 
positions are not.


I see that both the parameters and positions are changed in the same 
way, and positions are shifted by 0.5,0.5,0.5


Best wishes
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[Wien] LAPW1 doesn't show error in parallel calculation

[Lyudmila Dobysheva]

09.09.2020 00:01, Peter Blaha wrote:

alias   testerror   'if (! -z \!:1.error) goto error'
you can catch a problem.



Am 08.09.2020 um 20:38 schrieb Yundi Quan:
The simplest way that I can think of is to check whether the 
lawp1.error file is empty or not after executing x lapw1.


On Tue, Sep 8, 2020 at 2:23 PM Rubel, Oleg <mailto:rub...@mcmaster.ca>> wrote:

    I wonder if there is a _simple_ alternative way for sensing an
    error? Also message is not always "X - Error". It can be


Just now I try to make a calculation at supercomputer with a random 
structure for testing, I passed already some problems, but sometimes I 
still meet errors, and there is no nonzero files. I am attaching three 
files:
1. slurm*out, where errors are shown, the first one before lapw0 didn't 
affect, do not know why?, lapw0 was calculated, all output files are 
good. lapw1 was not calculated.


2. *.dayfile I can see that lapw1 was not calculated only by too small 
times:

tesla46(6) 0.006u 0.010s 0.75 2.11%  0+0k 0+0io 0pf+0w
(the next lines are my additional output inserted into lapw1para:
1 t taskset0 exe def_loop.def time srun 0 lapw1 lapw1_1.def)

3. ls-l.output shows that all the *.error files are zero, and the files 
that should be done by lapw1, are absent.


Doesn't matter why the task didn't calculated, but why the 
lapw1*.error's are zero?
I sent for testing run -e lapw1, otherwise it would have come to lapw2 
without stopping.


Best regards
Lyudmila Dobysheva
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DIRECTORY = /misc/home4/u3104/work/orgFeZn/Gold_23l
WIENROOT = /misc/home4/u3104/BIN/WIEN2k-19
SCRATCH = ./
Got 16 cores
nodelist tesla46
tasks_per_node 16
slurmstepd: error: _is_a_lwp: open() /proc/408167/status failed: No such file 
or directory
jobs_per_node 4 because OMP_NUM_THREADS = 4
4 nodes for this job: tesla46 tesla46 tesla46 tesla46
 LAPW0 END
[1]Done  srun -K -N1 -n4 -r0 
/misc/home4/u3104/BIN/WIEN2k-19/lapw0_mpi lapw0.def >> .time00
slurmstepd: error: execve(): 0: No such file or directory
srun: error: apollo17: task 0: Exited with exit code 2
slurmstepd: error: execve(): 2: No such file or directory
srun: error: apollo17: task 0: Exited with exit code 2
slurmstepd: error: execve(): 1: No such file or directory
srun: error: apollo17: task 0: Exited with exit code 2
slurmstepd: error: execve(): 3: No such file or directory
srun: error: apollo17: task 0: Exited with exit code 2
[4]  - Done  ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw 
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f 
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% 
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr 
" )
[3]  + Done  ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw 
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f 
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% 
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr 
" )
[2]  + Done  ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw 
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f 
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% 
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr 
" )
[1]  + Done  ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw 
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f 
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% 
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr 
" )
Gold_23l.scf1_1: No such file or directory.

>   stop

Calculating Gold_23l in /misc/home4/u3104/work/orgFeZn/Gold_23l
on tesla46 with PID 408380
using WIEN2k_19.1 (Release 25/6/2019) in /misc/home4/u3104/BIN/WIEN2k-19


start   (Tue Sep  8 18:57:18 +05 2020) with lapw0 (2/99 to go)

cycle 1 (Tue Sep  8 18:57:18 +05 2020)  (2/99 to go)

>   lapw0   -p  (18:57:18) starting parallel lapw0 at Tue Sep  8 18:57:18 +05 
> 2020
 .machine0 : 4 processors
0.056u 0.082s 0:04.65 2.7%  0+0k 16+112io 0pf+0w
>   lapw

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[Lyudmila Dobysheva]

12.06.2020 20:38, shamik chakrabarti wrote:
Also, I 
have quite sure that I have not taken option 2 instead of option 3 & 
also I have not mix between a & b. This statement is very true & 
justified from the fact that this discrepancy of difference in volume in 
the two two successive  process (a) volume optimization with 
a:b:c=constant and (b) c/a optimization with constant volume & b/a are 
observed in a series of calculations concerning different transition 
metal ions replacing Ni.


   Please help!


First, you didn't give the info necessary, then you gave it with small 
portions, now it is spread over different letters...

So let's start from the beginning.

You have done volume optimization. So,
-send the struct file that had the minimal ENE, let it be structV
-send the recommendation of the program (eplot? its output with the 
recommended volume)

-send the struct file that you had constructed, let it be structIni
-send the set of struct files that were constructed with x optimize (add 
your answers to the program's questions)

-send the file (its part) from which you see the inconsistent volume

And before sending the tar - check it carefully. Prof. Blaha had pointed 
few places where you should pay attention.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] Wien Installation

[Lyudmila Dobysheva]

02.06.2020 14:45,  wrote:

I am installing wien version 19.2 on Linux with gfortran and OpenBlas.
There were many warning messages in different compile.msg files of 
different directories after installing, so I attached some of them.


I see that you have many warnings like
1) Warning: Type mismatch in argument ??c?? at (1); passed COMPLEX(8) to 
REAL(8) [-Wargument-mismatch]

fftpack_helpers.f:149:41:
2)DO EI=EA,EB,DDE
 1
Warning: Deleted feature: Loop variable at (1) must be integer

They should not prevent compilation, but I do not know if they are 
admissable;


and errors like
chfac.f:(.text+0xf0): undefined reference to `dsytrf_'

The references belongs to LAPACK

You have options for compilation:
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none  -DFFTW3 -I/home-yw/Soft/fftw-3.3.8/include  -fopenmp 
-L../SRC_lib -L/home-yw/Soft/fftw-3.3.8/lib -lfftw3 
/usr/lib64/libpthread.so


This place  -L../SRC_lib   should give the way to LAPACK.
Check the directory, there should be liblapack_lapw.a
Make it if no.
If yes I'd try to repeat the compilation manually (Makefile) with 
changing the path directly to liblapack_lapw.a


Best wishes
Lyudmila Dobysheva
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[Wien] 2) x lstart -sigma: key Print/No doesn't work

[Lyudmila Dobysheva]

If I copy case.inst to case.inst_sigma and make:
lstart -sigma lstart.def
the file case.inst_sigma is kept, the atomic density is another, I hope 
which I want.

A mistake was:
> Why is here this replacing and simple copy?
Why is here this replacement and not simple copy?


06.05.2020 18:08, Lyudmila Dobysheva wrote:

Dear all,

I am understanding something wrong with making a difference plot of 
electron density. Manual says that some orbitals can be chosen using key 
P or N (print or no) in case.inst, than program lstart copies it to 
case.inst_sigma, and makes the file case.sigma that later will be 
subtracted from the scf electron density by lapw5.
But I see that x lstart replaces all N with P, and the file case.sigma 
is always the same.

Here are the lines from x_lapw:
-
if ($?sigma) then
#  if(  -z $file.inst_sigma ) then
     sed "s/ N/ P/" $file.inst >$file.inst_sigma
#  endif
-

man sed tells:
-
s/regexp/replacement/ Attempt  to  match  regexp  against the 
pattern space.  If successful, replace that portion matched with 
replacement.

-

Why is here this replacing and simple copy?

Best wishes to all and good health.
Lyudmila Dobysheva
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[Wien] x lstart -sigma: key Print/No doesn't work

[Lyudmila Dobysheva]

Dear all,

I am understanding something wrong with making a difference plot of 
electron density. Manual says that some orbitals can be chosen using key 
P or N (print or no) in case.inst, than program lstart copies it to 
case.inst_sigma, and makes the file case.sigma that later will be 
subtracted from the scf electron density by lapw5.
But I see that x lstart replaces all N with P, and the file case.sigma 
is always the same.

Here are the lines from x_lapw:
-
if ($?sigma) then
#  if(  -z $file.inst_sigma ) then
sed "s/ N/ P/" $file.inst >$file.inst_sigma
#  endif
-

man sed tells:
-
s/regexp/replacement/ Attempt  to  match  regexp  against the 
pattern space.  If successful, replace that portion matched with 
replacement.

-

Why is here this replacing and simple copy?

Best wishes to all and good health.
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] Volume optimization of Sulphur

[Lyudmila Dobysheva]

10.03.2020 10:45, shamik chakrabarti wrote:
> I have started volume optimization of S using a cif file attached
> herewith using nlvdw. The simulation goes well and presented a
> minima in the volume vs energy curve. However, when I opt for the
> calculation of unit cell volume for R_3 (space group no. 148) crystal
> system with the formula V = a^2 c sin60, the lattice parameter comes
> out to be too much smaller (a=b= 7.6 A in comparison to experimental
> a=b=10.818 A).

As far as I understand you have done a volume opt of a struct file 1 
with good results (?) and a volume opt of a struct file 2 R_3 with bad 
results (?).
So, you are to send the two struct files and some other input files. Now 
it is difficult to understand the problem.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

[Lyudmila Dobysheva]

07.03.2020 15:22, Lyudmila Dobysheva wrote:


So, look at the file in5, send it whole, send also the machines file.


in1, of course. Sorry.

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Re: [Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

[Lyudmila Dobysheva]

07.03.2020 14:30, pboulet пишет:
I have the following 
error message in the lapw1.error files:

'INILPW' - Invalid k-point file on unit   0
I have set few k-points for these calculations: 25 (div:  10 10  1) and 
10 (div:   8  8  1), respectively. The cells are tetragonal, with very 
large c compared with a and b (ratios of about 6 and 20).

...case.in1c (last line):
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

  0    0.30     0. CONT 1
  0   -6.12     0.0001 STOP 1
  1    0.30     0. CONT 1
  1   -3.79     0.0001 STOP 1
  2    0.30     0.0005 CONT 1
  2   -1.20     0.0005 STOP 2


I see from inilpw program that this diagnostic (Invalid k-point file on 
unit) appears when ITAPE.lt.1

ITAPE is read here:
!  READ (5,5090,err=71) ITAPE,e1n,e2n
  read(5,'(a)')line
  nemax_it=
  read(line(21:),*,IOSTAT=ios) ITAPE,e1n,e2n,nemax_it

This line should be the last line in case.in1 (unit 5) which you did not 
show, it should look like (or similar)

K-VECTORS FROM UNIT:4  -13.0   0.3  618   emin / de

So, look at the file in5, send it whole, send also the machines file.

Best wishes
Lyudmila Dobysheva
--
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Re: [Wien] Lapw2_1.def ERROR

[Lyudmila Dobysheva]

02.12.2019 13:13, Ashwani Kumar wrote:
    i want to calculate EFG for a oxalate compound. During structure 
relaxation calculation (min_lapw), lapw2 failed after 32 iterations. 
Error file is attached with the mail.


You have attached not error file but def-file which is useless. When 
sending, look at all other error files, and check warnings.



Calculation steps:
1. Charge and energy convergence -successfully terminated
2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated
3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.


Best wishes
Lyudmila Dobysheva
--
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Re: [Wien] SOC Error

[Lyudmila Dobysheva]

On 10/2/2019 7:26 AM, Paresh Rout wrote:

between SCF calculation (around 9th or 10th cycle) as below.
>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
Look in the file case.scf2_XX, there can be some info like QTL-B VALUE, 
:WARN at the end.
It is useful also to make this last wrong cycle in not-parallel mode, 
then the diagnostic is a bit clearer.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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[Wien] core hole in high energy level

[Lyudmila Dobysheva]

Dear WIEN-users,

How to calculate the high-lying energy level in XPS (close to valence 
band, less than the standard 6 Ry)?
To put the core hole, the only way that I know is to change the 6 Ry to 
a less value and move the level from the semi-core (valence) to the core.

Is it correct?

Best regards
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

[Lyudmila Dobysheva]

16.04.2019 12:29, Penny, Charles wrote:
I am running spin-polarised calculations on a range of iron-spinel 
structures (namely, magnetite (Fe3O4), maghemite (gamma-Fe2O3) and 
greigite (Fe3S4)) with the objective of calculating magnetic exchange 
energies in these minerals. This requires calculating total energies of 
lot of different spinconfigurations. This process has worked well for 
magnetite and maghemite, but I have encountered a problem with greigite.


When I run a calculation on a spin configuration of greigite that isn’t 
the ferrimagnetic ground state (e.g. a ferromagnetic configuration) the 
calculation converges to the ferrimagnetic solution, with the sublattice 
moments pointing in opposing directions.


When I define a ferrimagnetic spin configuration, the calculation 
proceeds as expected, with the final moments looking like;

rkmax_8_k_500.scf::ENE: ** TOTAL ENERGY IN Ry =-43322.30312592
k_500_rkmax_8.scf::ENE: ** TOTAL ENERGY IN Ry =-43322.30312578


1. I'd like to add that the program can randomly miss second solution, 
better check it with some other initial magnetic structure.
2. For the Fe-Al system I obtained one or two solutions depending on the 
lattice parameter and Al concentration.


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] DyFe3

[Lyudmila Dobysheva]

29.03.2019 1:24, sherif Yehia write:
    I am interested in calculating magnetic properties for DyFe3 found 
two sources for the DyFe3.cif

1- got DyFe3.cif file ...  DyFe3.struct
2- another .cif file ...  DyFe3_mp-1101819_symmetrized.struct
   My  question is  why they are not the same


I look at the output of nn, at first (very quick) glance the structure 
is the same except slightly changed distances.


I'd compare output of nn with attention, different Fe positions may be 
data from experiments, differing within experimental errors. So, if a 
few coordination spheres differ only slightly in distances, the struct 
files are equivalent.


There are two programs hex2rhomb and rhomb2hex in WIEN2k, which can also 
help in comparing the coordinates.


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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---
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Re: [Wien] Tmaker: command not found

[Lyudmila Dobysheva]

20.02.2019 4:21, Peipei Hao wrote:

-Also, when I tried to run "init_lapw" with one of those example
files, similar errors happend with the notification: "$WIENROOT/nn:
Command not found."


I think you did not make correctly the compilation

-I was trying to construct my master input file: case.struct with 
cif2struct/makestruct and to initialize a SCF calculation

-I could only find a file named "SRC_cif2struct"


There should be exe file cif2struct in the directory $WIENROOT (and nn, 
lapw0, lapw1 and many other). If there is not, go to 
$WIENROOT/SRC_cif2struct and look at file compile.msg.

If it does not exist - Did you make the compilation?
If it exists it should contain something like
**
rm -f module.o
clean
ifort -c -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io -I/opt

/intel15/composer_xe_2015.1.133/mkl/include module.f
...
ifort -o ./cif2struct  -O1 ... -pthread module.o spacegroup.o 
getlattype.o getsgnum.o getsgname.o  getzz.o structgen.o scan_cif.o 
ciftbx.o hash_funcs.o test_sgname.o scan_in.o

**
and there should be cif2struct file in the directory, copy it to $WIENROOT.
If something wrong was in compilation you should see this in the 
compile.msg.


"$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my 
cif file lies
If you correctly adjust your shell (.bashrc file) you need not write 
$WIENROOT always, the path should be in the shell.


Best wishes
Lyudmila Dobysheva
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Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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---
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Re: [Wien] proper k-points for Nd

[Lyudmila Dobysheva]

25.01.2019 3:32, Tribhuwan Pandey wrote:

*Nd RMT: 2.44* RKmax: 9.33,

18.01.2019 0:19, Victor Zenou wrote:
> I used RMT=2.7 a.u. RMT*Kmax=8.5

Besides difference in Rkmax, there is a difference in Rmt between 
Pandey's and Victor's calculation. Could this large Rmt be the main reason?


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
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Re: [Wien] Wien2k 18.2 version_XMCD_Optic_error

[Lyudmila Dobysheva]

22.01.2019 14:59, HOSSAIN Md Mahabub :
I am using wien2k 18.2 version. I am trying to calculate the XMCD of 
Fe3O4. When I came to step to the 'x optic -up', I found an the 
following error:

emin,emax,nbvalmax -5.00 3.00 9
  XMCD selected for atom   2 L23
  LSO=  T
forrtl: severe (64): input conversion error, unit 18, file 
/home/mahabub/WIEN2k/Fe3O4/Fe3O4.vspup

...

I tried to fix the problem by following
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html


This is another error.
First, look if there is the file Fe3O4.vspup in your directory? is it o'k?
Have your scf cycle finished well?

However, I rerun again from ./siteconfig for wien2k 18.2 according to 
above link,and found many Compile time errors in

Compile time errors (if any) were:.


If there were compile errors they should be listed here.

Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] Spin-polarized DOS for dopants in non-magnetic materials

[Lyudmila Dobysheva]

18.01.2019 12:33, Marcelo Barbosa :

I’m calculating the DOS for dopants in semiconductors to get the corresponding 
impurity bands.
I’m dealing with non-magnetic materials and non-magnetic dopants, so I would 
assume that no spin-polarization was needed.
However, in some cases when substituting an atom for a dopant with different 
valence number, the DOS reveals an impurity band with different contributions 
from spin-up and spin-down due to the extra/missing electron. Also, the energy 
difference from the valence band maximum to the impurity band changes from a 
non spin-polarized calculation to a spin-polarized calculation.


An example: Cu and oxygen are nonmagnetic, but some Cu oxide is magnetic 
(AFM). So, your case is not surprising for me.



My question then is: should I consider the spin-polarized results every time 
the spin-up and spin-down contributions are different? Or is there any good 
argument to choose the non spin-polarized calculation instead?


IMHO, you should use the spin-polarized results. Though, this depends on 
what you are doing...


Best wishes
Lyudmila Dobysheva
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Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] EFG: theory Vs experiment for a case

[Lyudmila Dobysheva]

> From: Ashwani Kumar Friday, December 14, 2018 6:33
> Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 
> 10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k 
> calculation shows negative value. is there any significance of the negative 
> sign

> Friday, December 14 2018, 21:40 +04:00 from Stefaan Cottenier 
> :
> Most EFG experiments measure the absolute value only, hence you usually do 
> not know the experimental sign.
> The meaning of the sign is the same as for any derivative: a negative Vzz 
> means that d Ez/dz is negative: the value of the z-component of the electric 
> field becomes * smaller *
>  if you go along the positive z-axis.

An addition to what Stefaan said:
According to Laplas equation Vxx+Vyy+Vzz=0, EFG is the biggest among them, and 
it is chosen as Vzz. So it is not z-axis of global or local coordinate system, 
it is the biggest among the three values. Vxx is the smallest one. Now imagine 
that in our system Vxx is almost zero. Then Vzz= - Vyy, they are almost equal. 
Now, small variations of the system, or of the iterative procedure will give 
randomly that another axis will be the largest, computer calls this axis z, and 
you obtain EFG of another sign. 
Look at eta. It is (vyy-vxx)/vzz, and if it is equal to 1 or close, it is this 
case.

Best regards,
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] Qestion about DOS results

[Lyudmila Dobysheva]

 shaymlal dayananda Tue, 11 Dec 2018 14:07:26 -0800 wrote:

My structure is U3O8,


If there is small information on the system, for such case (oxide, 
unknown magnetic structure) I'd try and search different magnetic 
states. I'd make the three atoms non-equivalent, and put different 
starting magnetization in case.inst (at first glance: up up up, up up 
dn, up dn dn; and after non-equivalency, up dn up may also be 
necessary). Do this first without lattice relaxation.

Will they go to a single solution or few?


1. Can I conclude FM for my system?


This is only a term, and it depends on where and how you want to use it. 
Usually, "nonmagnetic" atoms has some small magnetization, and often it 
is negative...


do we necessarily should get different DOS for FM/AFM cases for 
their spin UP/DN cases?


If you draw total DOS - you should see difference for FM or ferriM case, 
and equal DOS for AFM case (Mtotal=0). If you draw DOS at single atoms
(partial) you should see difference in AFM case also between atoms up 
and dn (DOSup of atomUp equals DOSdn of atomDn).


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] Qestion about DOS results

[Lyudmila Dobysheva]

11.12.2018 14:14, Fecher, Gerhard wrote:

it means, if I change the structure and the type of atoms the result becomes 
different,
but it means nothing if I don't know the structure and the elements


Yes, details are important. If it is interesting, a part of that work 
was published in

Journal of Magnetism and Magnetic Materials 320 (2008) 1904–1908
Physics of the Solid State, 2008, Vol. 50, No. 11, pp. 2095–2101

Briefly, we had obtained monotonous dependence of M_Fe on the number of 
Al atoms in NN environment:

:MMI001: in 1= 2.21855 N_Al=0
:MMI002: in 2= 2.07591 N_Al=0
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093 N_Al=4
:MMI006: in 6=-0.08633 N_Al=6 <---!
:MMI007: in 7=-0.44927 N_Al=8
:MMI008: in 8=-0.74394 N_Al=8


I also wonder what "ferromagnetic and nonmagnetic elements" should be
and why you have a ferromagnetic order in cases where the magnetic moments
have opposite signs (atoms 1/2 and 7/8 in your example).


When I used "ferromagnetic element" I meant that it is inclined to 
ferromagnetically order when pure and under normal conditions. I had Fe, 
but the topic starter may have another. As his M is rather small 
(MMI002=0.71935), maybe it is Co, or Ni. And I can imagine that AFM 
elements, like Cr, in compounds with NM element can have something like 
the data of the topic.


Of course, the problem of the topic could be simply an error of the ini 
files that are not shown to us...



seems there is some confusion with physical concepts this is a ferrimagnet


Yes, that order is ferrimagnetic.


The behaviour of the magnetic moments of alloys is very often in accordance 
with the so called Slater Pauling rule
that is, the total moment depends on the number of valence electrons and the 
individual moments are adjusted to  result in the correct total moment.
For localized moment systems it is caused by a trapping of the Fermi energy in 
a minimum of the density of states for minority  (or majority) electrons.
Maybe this explains your observation. It's not a miracle, it's physics.


In that alloys, at some lattice parameters and concentrations, we had 
obtained two collinear solutions AFM (we called it so, in fact ferriM) 
and FM (also with monotonous dependence of M_Fe, all positive in that 
case). So, Slater-Pauling can work on only one of them.
For us the two solutions were an indication that a non-collinear order 
may appear.


Best regards
Lyudmila Dobysheva


  > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:

I don't know the details, but for me it seems very unlikely, that the
calculations are ok with these moments .


Details are important.
Once I had a study with an idea of the magnetic moment dependence on the
environment. You can see result for a system with a ferromagnetic and a
nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
:MMI001: in 1= 2.69759
:MMI002: in 2= 2.60331
:MMI003: in 3=-0.02591 NM
:MMI004: in 4=-0.01019 NM
:MMI005: in 5= 1.12279
:MMI006: in 6= 0.34180
:MMI007: in 7=-0.05635 <---!
:MMI008: in 8=-0.07717 <---!
The same structure and lattice parameter and another NM element:
:MMI001: in 1= 2.21855
:MMI002: in 2= 2.07591
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093
:MMI006: in 6=-0.08633 <---!
:MMI007: in 7=-0.44927
:MMI008: in 8=-0.74394

Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] Qestion about DOS results

[Lyudmila Dobysheva]

> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:
I don't know the details, but for me it seems very unlikely, that the 
calculations are ok with these moments .


Details are important.
Once I had a study with an idea of the magnetic moment dependence on the 
environment. You can see result for a system with a ferromagnetic and a 
nonmagnetic elements. Number 3 and 4 are NM, rest are FM:

:MMI001: in 1= 2.69759
:MMI002: in 2= 2.60331
:MMI003: in 3=-0.02591 NM
:MMI004: in 4=-0.01019 NM
:MMI005: in 5= 1.12279
:MMI006: in 6= 0.34180
:MMI007: in 7=-0.05635 <---!
:MMI008: in 8=-0.07717 <---!
The same structure and lattice parameter and another NM element:
:MMI001: in 1= 2.21855
:MMI002: in 2= 2.07591
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093
:MMI006: in 6=-0.08633 <---!
:MMI007: in 7=-0.44927
:MMI008: in 8=-0.74394

Best regards
Lyudmila Dobysheva
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Re: [Wien] Qestion about DOS results

[Lyudmila Dobysheva]

I cannot understand why I have not obtained neither of the three letters 
of shaymlal dayananda and I have obtained all three replies. I have 
checked spam also. (through mail.ru)


> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
>> I have two
>> types of atoms (1,2 atoms are of type-1   and 3,4,5,6,7 are of type-2).
>> Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
>>> Type 1 is magnetic, I
>>> defined type1-atom1 > spin UP and type1-atom2> spin DN , during the
>>> initialization.

I'd say you should send us the .struct and other initialization files.
Have you initialized the 1 and 2 atoms in FM configuration, not 
antiferromagnetically?

Did you received a good convergence (DIS)?
What was behavior of MMI001 and MMI002 in the scf cycle?

Best wishes
Lyudmila Dobysheva
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Re: [Wien] Error

[Lyudmila Dobysheva]

20.07.2018 10:36, Subhasis Panda wrote:
As suggested by you, we checked for the nn directory in Wienroot & it 
was not there. So we copy it from SRC_nn. Then ls - l command show read 
write option but not excution option (x). So by chmod +x we make it 
excutable option. Then from w2web  initialize caln following errors are 
showing.


/home/anupriya/WIEN2k_17.1/nn
  : Exec format error. Wrong Architecture
error: command   /home/anupriya/WIEN2k_17.1/nn nn.def   failed
  n stop error n


1. Try to do in terminal (not in w2web):
x nn

2. What is now the answer to
ls -l $WIENROOT/nn

3. What answers the command
whereis nn

Best wishes
Lyudmila Dobysheva



On Jul 12, 2018 12:11 PM, "Gavin Abo" wrote:
If nn does not exist in the directory /home/anupriya/WIEN2k_17.1/
but exists in the directory /home/anupriya/WIEN2k_17.1/SRC_nn, copy



On Sat, Jul 7, 2018 at 11:02 PM, Laurence Marks wrote:
Use "grep -ie error compile.msg"; what you included are not errors

On Sat, Jul 7, 2018, 11:32 Subhasis Panda wrote:
As suggested by you errors from the compile.msg are as
follows...



On Fri, Jul 6, 2018, 3:43 PM Peter Blaha wrote:
The problem clearly says:   nn not found.
Most likely, the installation (compilation) did NOT
work properly.
Check for the presence of /home/anupriya/WIEN2k_17.1/nn
if it does not exist,
cd SRC_nn; cat compile.msg    and check for errors.



Am 05.07.2018 um 08:36 schrieb Subhasis Panda:
>   next is setrmt
>   next is nn
> /home/anupriya/WIEN2k_17.1/nn: Command not found.
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command  /home/anupriya/WIEN2k_17.1/nn nn.def
 failed
    >   n stop error n


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Re: [Wien] Spaghetti error

[Lyudmila Dobysheva]

26.06.2018 10:56, Riyajul Islam пишет:

There is no iprtf parameter in case.insp file.


o'k. I'll do the job:
I go into the directory with spaghetti
make a search in all files of iprtf
among other ***.f files see the program inview.f
look inside:
!.read data configuration
  read(5,6010) tjunk
  if(tjunk(1:3).ne.'###' )  &
  stop 'case.insp: 9th line should start with ### '
  read(5,*) ymin, ymax,lyflag
  read(5,*) iprtf, ef  <---here it is
  read(5,*) nb_min, nb_max

the fifth file is insp.

On Tue, 26 Jun 2018, 12:18 pm Lyudmila Dobysheva, <mailto:lyuk...@mail.ru>> wrote:

26.06.2018 08:57, Riyajul Islam wrote:
 > when I ran spaghetti program
 >   SPAGH: Read band energy from case.output1
 >   number of k-points read in case.vector=         101
 > error in input: iprtf shall be <= 3
The program tells you that the parameter iprtf is wrong in your input
files. Look in the file case.insp, maybe it is there.


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Re: [Wien] Spaghetti error

[Lyudmila Dobysheva]

26.06.2018 08:57, Riyajul Islam wrote:

when I ran spaghetti program
  SPAGH: Read band energy from case.output1
  number of k-points read in case.vector= 101
error in input: iprtf shall be <= 3


The program tells you that the parameter iprtf is wrong in your input 
files. Look in the file case.insp, it may be there.


Best wishes
Lyudmila Dobysheva
--
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
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Re: [Wien] MoS2 polymer (PVDF) nano-composite dft study

[Lyudmila Dobysheva]

11.05.2018 09:47, Subhasis Panda wrote:
Can we study MoS2 polymer (PVDF) nano-composite in the purpose of 
resistive switching using Wien2k?


Nobody can answer, because it depends on many factors which only you 
know (or should know).
Leaving apart the problem of calculation of the "resistive switching" 
itself (I do not know its nature in details), one of the points: WIEN2k 
allows to calculate an ordered compound that consists of infinitely 
translated cells. The size of the cells and their symmetry are crucial 
because of computer facilities. I'd say that if you can simulate your 
task with a cell of a hundred atoms - you can consider this further. If 
you need much more atoms the calculation is very problematic even in 
large computer centers.


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] Structural optimization, volume optimization

[Lyudmila Dobysheva]

02.05.2018 11:20, Fecher, Gerhard wrote:

To optimize the structure you need
- optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set 
out of them depending on the space group)
- optimization of the atomic positions (if the sites have free parameters)


I'd like to add here that, when a site does not have free parameters, it 
can be a maximum in energy, not a minimum; and if to be very meticulous 
one should check this also.


--
Lyudmila Dobysheva
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Re: [Wien] PBEsol and PBE

[Lyudmila Dobysheva]

> 1 Apr 2018, 2:10 +04:00 от Wien2k User <wien2k.u...@gmail.com>:
> I made an optimization of a 
> magnetic compound with the two funtional (GGA-PBE and PBEsol) while 
> keeping the same input parameters  (RMT, RKmax, ... etc).
> Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while that 
> of PBE gave me a ferromagnetic behavior.

Maybe you have found two minimums (?). Try to start from the found solutions 
and continue with the other functional: the AFM in PBE and the FM in PBEsol. I 
think that in both functional you'll obtain two solutions and will be able to 
compare. 

Best wishes,
Lyudmila Dobysheva

Phys-Techn.Inst.
Udmurt Feder Research Center
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Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

[Lyudmila Dobysheva]

25.04.2018 20:05, Kefeng wang wrote:
the FM+U calculations for CoAs. It turns out that the difference of 
the total energy is about 10 eV.

...
However,  the difference of the total energy of theAFM+U calculations 
for CoAs Wien16.1 and  Wien17.1 is almost zero.


A bit unclear...
Nevertheless, the total energy is a sum of a few components. Search the 
last iteration of the two scf files, and compare one by one the 
components, which of them gives the difference.
Maybe do this for both FM and AFM pairs, the difference should be clear 
and should show the place where to seek further.


Best wishes,
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] (no subject)

[Lyudmila Dobysheva]

25.04.2018 17:12, Riyajul Islam wrote:
The
purpose of my calculations is to get the ZnS bandstucture. Electron 
density and DOS calculations were successful, when it comes to 
bandstructure I am unable to run "x lapw1 -band" and I am getting the 
following error message:

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so <http://libc-2.17.so>2B311DF79C05  __libc_start_main   
  Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed


Program tells you that something wrong with file dipraj.in1c
Maybe the previous calculations (Electron density and DOS) have been 
done with -real option and the bandstructure with -complex?

Then you have in the directory dipraj.in1 and no in1c

Maybe the file was occasionally removed/changed?

Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Lyudmila Dobysheva]

19.04.2018 12:45, Md. Fhokrul Islam wrote:
I am not sure if the problem is with lapwso. All the output files from 
lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 
files have only these lines:

        TEMP.-SMEARING WITH    0.00500 Ry
           -S / Kb           =  -5.64060904
           -(T*S)/2          =  -0.00705076
           Chem Pot          =   0.25857200
          Bandranges (emin - emax) and occupancy:
:WARN :BAN1:   1   -9.849452   -7.837911  1.
It is bit confusing for me that I am encountering this problem only for 
this system.


I didn't see if you have sent the initial files: .struct, in0,in1,in2, 
inso, klist. The output files: error, dayfile...

Better send them.

Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

[Lyudmila Dobysheva]

06.04.2018 10:09, Dr. K. C. Bhamu wrote:

:WARN
:WARNING Sum of forces not small, possible numerical issues

I'd look attentively around this place in the scf.

:WARN : QTL-B value eq.   2.79 in Band of energy  -0.76594  ATOM=    7  
this is not much, and can easily disappear at the following cycles. Only 
if it become more than 5 at final iterations of the scf cycle I would worry,


:WARN : You should change the E-parameter for this atom and L-value in 
case.in1 (or try the -in1new

Only in the above mentioned case.


:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -141317.23075973

This is a consequence of the former warnings, no other importance.

... :DIS  :  CHARGE DISTANCE   (  0.238821 for atom   15 spin 1)   
0.107937

:DIS's look good.


below is constructive output from six scf cycles:
All looks good, though I do not know what is :ADIST. Something connected 
with MSR1a option.

:ADIST   Largest Distance  1.71E+02 mau for atom  18
:ADIST   Largest Distance  1.67E+02 mau for atom  32
:ADIST   Largest Distance  1.20E+02 mau for atom  32
:ADIST   Largest Distance  5.87E+01 mau for atom  32


Too large forces appear and movement of the atoms becomes too large.

    TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL018:  18.ATOM  -228.797027515  -110.869626478   


I think that mixer is very clever program, so this possibility is taken 
into account, and it wiil correctly treat this data.


So, the program warns you to look after the movement of the atoms with 
attention to atom 18 and 32.


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] Extra vertical lines-strange- I was wrong, sorry!

[Lyudmila Dobysheva]

26.02.2018 12:34, Lyudmila Dobysheva wrote:

M    20    0    0   40  2.0   <---
  29    2    0   60  2.0   <---kink!


I was wrong, of course - I didn't pay attention to factors 40 and 60.

Sorry for disturbing you

Best wishesLyudmila Dobysheva
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Re: [Wien] Extra vertical lines -- very strange template for hcp!

[Lyudmila Dobysheva]

24.02.2018 22:05, Gavin Abo wrote:
I quickly created a WIEN2k 17.1 test case (as shown below) and believe I 
have reproduced the issue.


I do not have under hand files or structure to look more deeper, but 
having a look at the template for hcp some questions arise:
1. I see a kind of a kink in the M point from M to K. I'd say that such 
a kink may do some artificial things in a picture.

GAMMA 000   40  2.0-0.5 1.5   Template for hcp
  100   40  2.0
...   900   40  2.0
SIGMA1000   40  2.0
 1100   40  2.0
...  1700   40  2.0
 1800   40  2.0
 1900   40  2.0
M2000   40  2.0   <---
 2920   60  2.0   <---kink!
 2840   60  2.0
 2760   60  2.0
 2680   60  2.0
 25   100   60  2.0
 24   120   60  2.0
 23   140   60  2.0
 22   160   60  2.0
 21   180   60  2.0
K20   200   60  2.0
 19   190   60  2.0
...  11   110   60  2.0
LAMBDA   10   100   60  2.0

2. When I look at a standard hcp picture (see in attachment) it seems to 
me that between points M and K there should be

M2000   40  2.0
 2020   60  2.0
 2040   60  2.0
 2060   60  2.0
 2080   60  2.0
 20   100   60  2.0
 20   120   60  2.0
 20   140   60  2.0
 20   160   60  2.0
 20   180   60  2.0
K20   200   60  2.0

Maybe this is only my version? WIEN2k_17.1 (Release 30/6/2017)

Best wishes
Lyudmila Dobysheva
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Re: [Wien] dstart error when run 'init_lapw' from terminal

[Lyudmila Dobysheva]

21.02.2018 17:55, Hemza KHERIBOT wrote:
I'm testing with Wien2k tying to use terminal for initialization I 
always get this error:

  next is dstart
 >   dstart  -p  (14:44:25) running dstart in single mode
STOP DSTART - Error
**  dstart crashed!
cat: No match.
0.032u 0.002s 0:00.05 60.0%     0+0k 0+40io 0pf+0w
error: command   /home/user/WIEN2k/dstartpara -c dstart.def   failed
  \n stop error \n


1. There should be file dstart.error
What it contains?

2. There should be files created by dstart, are there any?

3. What about previous programs of the initialization (nn, setrmt...)? 
Do they work normally?


I usually resume this step using w2web (no error). lookign at :log I 
find that w2web invokes dstart without '-p', why command line init_lap 
invoke dstart with '-p' (dstartpara).


I think this is not important.

Best wishes
Lyudmila Dobysheva
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Re: [Wien] Regarding Time reduce in the scf cycle

[Lyudmila Dobysheva]

Excuse me: my previous letter was sent by mistake
 6 Nov2017, 14:23 +04:00 AJAY SINGH VERMA :
> > I am running wien version 16 on a machine of type I3 with operating system 
> > ubuntu lunix 16.1.4, fortran compiler ifort. I am running this case (ABX3) 
> > (Perovskite structure) .After defining parameters, in the initializing
> >  the structure total 999 cycle shown. when i start the SCF cycle, it take 
> > 25-30 Min in every cycle. How can i reduce this time period or some 
> > parallel programming is required.     

999 cycles is in practice much less usually. To reduce 25-30 minutes - you may 
spend more time to reduce then you gain after this. But sometimes it is worth 
doing, then you can reduce nkpoint, or rkmax parameters for preliminary 
calculation, and put a necessary parameter for final few cycles. 

Best regards,
Lyudmila
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Re: [Wien] Regarding Time reduce in the scf cycle

[Lyudmila Dobysheva]

 6 Nov2017, 14:23 +04:00 AJAY SINGH VERMA :
> I am running wien version 16 on a machine of type I3 with operating system 
> ubuntu lunix 16.1.4, fortran compiler ifort. I am running this case (ABX3) 
> (Perovskite structure) .After defining parameters, in the initializing
>  the structure total 999 cycle shown. when i start the SCF cycle, it take 
> 25-30 Min in every cycle. How can i reduce this time period or some parallel 
> programming is required.     with regards
> Ajay singh verma___
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Best regards,
Lyudmila
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[Lyudmila Dobysheva]

>  6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu :
> Original RKMAX was 7.0 with  NMATMAX (NUM) up to 25000 (8000)  and the output 
> is:
> :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    
>  Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the output 
> is:
> :RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:    

So you can see that rkm is actually increasing with your nmatmax. Either reduce 
rkmax or further increase the parameter. 



> On Monday, 6 November 2017 12:22 AM, chin Sabsu  wrote:
> 
> 
> Dear Sir,
> 
> I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
> 16.04, Wien2k_17.1.
> 
> I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX
> 
> After scratching the mailing list I supposed to overcome this issue if I 
> increase NMATMAX and NUM value but it also not helpful.
> 
> My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 
> 25000 (8000) but still getting the same warning.
> 
> 
> Please help me.
> 
> Cell size is 15Ang x 18 Ang with one k-point.
> 
> Thanks in Advance!
> 
> Regards
> Chin
> 
> 
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Lyudmila
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[Lyudmila Dobysheva]

 Nov 2017, 22:52 +04:00 from chin Sabsu :
> My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 
> 25000 (8000) but still getting the same warning.

Show RKM parameter before and after recompilation (for 19000 and for 25000). 
This line:
 RKM: MATRIX SIZE 13387 LOs: 1064 RKM= 6.43 WEIGHTS= 1.00 PGR:

Best wishes
Lyudmila
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Re: [Wien] Querry in a resultant structure

[Lyudmila Dobysheva]

> 29.10.2017, 1:20 +04:00 from Gavin Abo <gs...@crimson.ua.edu>:
> The problem I see with this is that WIEN2k only allows the up and dn to 
> be defined in the +z direction and -z direction (or along c axis), 
> respectively.

A small comment to the exhaustive answer of Gavin: as far as I understand, 
there are no dependence on direction in the equations of a usual sp 
calculation. So, the solution is the same for any direction of magnetic field, 
We say z only for convinience. Only when we switch on the spin-orbit 
interaction we obtain a dependence on the direction (relationship with crystal 
field), though imagnetisation is still collinear. WIENncm gives us a 
possibility to calculate noncollinear magnetism. 

Best wishes
Lyudmila Dobysheva
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

[Lyudmila Dobysheva]

12.09.2017, 18:48 +04:00 from Abderrahmane Reggad :
>Therefore I was satisfied with the study of the 3 configurations (nm, fm and 
>afmi) to find the afmI phase to be the most stable.
Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its 
energy should be equal to nm case.

Best wishes
Lyudmila
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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

[Lyudmila Dobysheva]

11.09.2017, 17:24 +04:00 from Abderrahmane Reggad <jazai...@gmail.com>: I have 
repeated the calculation using ec and cc criterion equal to 0.1 and 0.0001 
respectively and I have found the magnetic moment to be lesser with the value 
of 0.0002 MB.

Maybe I missed the point in your discussion but I'd like to make some remark.
Imagine the experimental magnetic structure of a substance has a chess order:
udududududud
dudududududu
udududududud
dudududududu

And we start a calculation of another magnetic order, layers for example:





Then, actual magnetic interactions between moments should decrease them 
mutually, and the result will be the zero moment, at least can be, it depends.
I see that structure used here is layers:
H   LATTICE,NONEQUIV.ATOMS:  3 164_P-3m1   
  6.020859  6.020859 11.637259 90.00 90.00120.00   
ATOM  -1: X=0. Y=0. Z=0.
ATOM  -2: X=0. Y=0. Z=0.5000

Maybe it is worth thinking in this direction? Or you have discussed this 
already?

Best wishes
Lyudmila Dobysheva

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Re: [Wien] Correct band indexing in Wien2k?

[Lyudmila Dobysheva]

18.07.2017 21:21, Dara Goldar wrote:

Having run a simulation on GaAs without spin-orbit coupling ...
for k=(0,0,0).*
According to the scf-file bands bands 10-14 are occupied, while bands 
15-20 are not. At the origin, I expected bands 12-14 to be identical in 
terms of the weight between the atomic spheres and the interstitial 
region. Looking at the results, it is bands 13-15 that have identical 
distribution between the wavefunction.


I cannot understand your problem.


At the origin, I expected bands 12-14 to be identical in
terms of the weight between the atomic spheres and the
interstitial region.


Why did you expect this?


:BAN5:   5   -2.282902   -2.282373  d core electron from As
:BAN6:   6   -0.792383   -0.783480  d core electron from Ga
:BAN7:   7   -0.783879   -0.780048  |
:BAN8:   8   -0.783879   -0.779910  |
:BAN9:   9   -0.779980   -0.776925  |
:BAN00010:  10   -0.778003   -0.776557  d core electron from Ga
:BAN00011:  11   -0.633800   -0.448213  s core electron from As
:BAN00012:  12   -0.1969170.307491  s Valence El
:BAN00013:  130.0164840.307491  p Valence El
:BAN00014:  140.0792530.307491  p Valence El
:BAN00015:  150.3288920.584443  p Valence El


From a first glance, I'd say your results correspond.

Best wishes
  Lyudmila Dobysheva
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Re: [Wien] mixed phase of structure in Wien2k

[Lyudmila Dobysheva]

14.07.2017 23:34, Dr. K. C. Bhamu wrote:
On Thu, Jul 13, 2017 at 11:45 PM, Dr. K. C. Bhamu <kcbham...@gmail.com 
<mailto:kcbham...@gmail.com>> wrote:

Suppose a material exists in two phases with the ground state energy
difference of the order of ~10^-3eV or higher order.
Is it possible to simulate a mixed phase calculation for a compound
in Wien2k? if not then why?


To construct a good calculational model of the phenomenon, that one is 
interested in, takes 90 % of the time, so no answer to your question, it 
depends on the system.


A calculation is limited by number of atoms in the unit cell, too many 
atoms may be too long a calculation and impossible even at best computers.
If you have two phases of the same composition but different crystal 
structure, let they be monoatomic, you could make a 1x1x100 atoms cell: 
1x1x50 of one atom type, and 1x1x50 of another, but you cannot describe 
here any different structure. So, in order to match different 
structures, you need larger cell, let it be 2x2x100 - 400 atoms it's 
already rather much for WIEN2k.


Then, is the width of layers in the model sufficient for your purpose? 
What happens at the boundary? - it should be relaxed (forces at atoms 
equal to zero), than, all cell parameters should be found (energy 
minimum), forces checked again. Then, look - we made a surface of one 
type, and there can be more energy favourable surface, zigzag, or 
something, this will again require larger cell.
And we have taken only monoatomic phases, if there are more atoms the 
task increase hugely.


Best wishes
  Lyudmila Dobysheva
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Re: [Wien] Charge convergence

[Lyudmila Dobysheva]

11.07.2017 23:31, Luis Ogando wrote:

:DIS  :  CHARGE DISTANCE   ( 0.0014560 for atom   33 spin 1)
:DIS  :  CHARGE DISTANCE   ( 0.0014130 for atom   33 spin 1)
 >> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando wrote:

The energy is finally converged, but the charge is not despite the
fact that its change is below the limit in the last 10 iterations.

...

> CarbazoleLDAopt.dayfile::CHARGE convergence:  0 0.001 .0004560
> CarbazoleLDAopt.dayfile::CHARGE convergence:  0 0.001 .0004130

If I am not wrong, the convergence is achieved after 3 consecutive
iterations with changes below the limit, but in my case this is
happening for more than 10 iterations  without convergence.


A very small addition: dayfile prints here not :DIS, but :DIS minus 0.001
So, these lines show that the criterium ":DIS smaller than 0.001" is not 
fulfilled yet, the convergence is achieved when negative values appear.


Best wishes
  Lyudmila Dobysheva
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Re: [Wien] monoclinic optimize

[Lyudmila Dobysheva]

25.06.2017 04:49, Haddou Zouaoui wrote:
I have optimized monoclinic via option 7 in wien2k , i run x optimize 
and parabolfit_lapw , but where are a,b,c and gamma optimized ?


For example just now I've done parabolfit with 3 dimensions (option 6) 
and in case.outputeos6 I see:

 Parabolic equation of state: info   3
 E = x1 + x2(a-x3)^2
+ x4(b-x5)^2 + x6(a-x3)(b-x5)
+ x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)
>>>> 1. this is equation that was fitted.
Fitparameter are
-118579.543312  0.814702 20.683021  0.832012
 20.673482 -0.328032  0.518265 18.548521
 -0.153052 -0.030452
>>>>> 2. these are parameters found (x1=-118579.543312, x2=0.814702 ...)
You can see from the equation 1 (a-x3)^2, so a=x3=20.683021 and so forth.
 lattic parameters   energy de(EOS)
20.752530  20.601270  18.493860 -118579.531420   0.39
20.607270  20.746500  18.624230 -118579.528746   0.38
20.897800  20.746500  18.624230 -118579.506164   0.39
20.752530  20.601270  18.624230 -118579.531098   0.39
20.752530  20.891720  18.624230 -118579.503102   0.39
20.752530  20.746500  18.493860 -118579.534392   0.39
20.752530  20.746500  18.754600 -118579.517284   0.39
20.607270  20.601270  18.624230 -118579.532117   0.38
20.607270  20.746500  18.493860 -118579.531389   0.38
20.752530  20.746500  18.624230 -118579.534647   0.39
>>>> 3. These are the calculated points a,b,c,ENEcalc, ENEcalc-ENEfitt
  Sigma:  0.41
As you are doing option 7, you have another equation and other set of 
parameters a,b,c,angle and a lot of additional x's.


Best wishes,
  Lyudmila Dobysheva
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Re: [Wien] Regarding problem in insp file

[Lyudmila Dobysheva]

> Thu 23 May 2017, 17:22 +04:00 from mandeep hooda :
> I don't think that the exe-file of spaghetti is corrupted. I run calculations 
> for TiC, it's working fine. I also deleted insp file and regenerated. This 
> time it is showing error at different line. I don't know what it is.

You should give details. Now it is not clear, for example: what means 
"regenerated"?
What is the new insp file?
"Showing error at different line" - what line?
Look at error files in the directory, are they all empty?
As far as I understand you make with w2web? If so - repeat in terminal the 
command "x spaghetti" and copy the output. 

Usually, flying error may appear if the memory during calculation is 
overwritten, due to large arrays, for example.

Best wishes
Lyudmila
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Re: [Wien] insp file of band structure for Zr5Te4

[Lyudmila Dobysheva]

23.05.2017 16:14, mandeep hooda wrote:

I am using w2web sever,
possibly I did not change anything in the file. Please check the
attached file to see what is wrong in it.


I see nothing bad in it... Looks o'k
Does the error repeat? Maybe some mysterious failure?
Is the exe-file of spaghetti not-corrupted?

I am bewildered, a puzzle...

Best wishes
  Lyudmila Dobysheva
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Re: [Wien] Regarding problem in bandstructure plotting

[Lyudmila Dobysheva]

23.05.2017 13:31, mandeep hooda wrote:

I am facing problem in bandstructure
plotting for compound Zr5Te4 having spacegroup I4/m


The program spaghetti [3] tells you that in the file Zr5Te4.insp [1] you 
inserted something wrong instead of some integer [2]


1.At line 33 of file inview.f (unit = 5, file = 'Zr5Te4.insp')
2.Fortran runtime error: Bad integer for item 1 in list input
3.error: command   /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def

If you do not find the place attach - the file.

Best wishes
Lyudmila Dobysheva
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Re: [Wien] Restarting HF with SO

[Lyudmila Dobysheva]

18.05.2017 15:29, Luis Ogando wrote:

There was a shut down of the machine during the  hf  execution in
the first step of the calculation (run_lapw -hf ...  ). When the
machine came back, I removed the case.vectorhf (case.vectorhf_old is
still there) and case.energyhf.  Then, I executed
run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200
trying to restart the calculation (non-parallel execution due to the HF
x SO issue discussed in the previous messages above).
The calculation restarted without a problem, but when the the
case.vectorhf reached 187MB (less than a half of the expected size, see
below) I got an error.
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf
-rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
GaPwurtHSE-DielSO-1.vectorhf_old


I do not know the procedure, but for me under suspicion is the removing 
of the case.vectorhf and leaving the case.vectorhf_old.
In run_lapw I see that first iteration (no vectorhf and no vectorhf_old) 
is conducted slightly different with the next iterations, different 
$file.kgen, in particular:


if ( $hf == "-hf" ) then
  if ((-e $file.vectorhf) && !(-z $file.vectorhf)) then
mv $file.vectorhf $file.vectorhf_old
if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf 
$file.tmp_energyhf

  else if ((-e $file.vectorhf_old) && !(-z $file.vectorhf_old)) then
if (!(-e $file.weighhf) || (-z $file.weighhf)) mv $file.energyhf 
$file.tmp_energyhf

  else

 The main difference is here IMHO ***:

cp $file.kgen_fbz $file.kgen
cp $file.klist_fbz $file.klist
total_exec lapw1 $it0 $nohns $readHinv0 $cmplx $scratchstring
mv $file.vector $file.vectorhf_old
mv $file.energy $file.tmp_energyhf
if (-e $file.weighhf) rm $file.weighhf
  endif
  cp $file.kgen_ibz $file.kgen
  cp $file.klist_ibz $file.klist
  if (!(-e $file.vsp_old) || (-z $file.vsp_old)) then
cp $file.vsp $file.vsp_old
  endif
endif

I'd try and inspect this place (though, I still have Wien2k_13, so there 
can be a difference with you).


Best regards
  Lyudmila Dobysheva
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Re: [Wien] Discontinuity in Seebeck coefficient

[Lyudmila Dobysheva]

28.03.2017 12:24, elsa...@alumni.uv.es wrote:
> I was calculating the transport properties for 2D material.

Nobody answers your letter because, IMHO, either nobody knows (?), or 
nobody understands the question (me, for example). No use to repeat, try 
and make it clearer.


> In my results when I represented the seebeck coeffecient

I do not know what is seebeck coeffecient.


asa function of the chemical potential,


I do not know how you did this.


I found discontinutyin the seebeck coefficient as I have

> many zero values for it at different value of the chemical
> potentials.

I do not see this at your picture, there is a pure unknown line, and 
it's not clear what are the values obtained.



I don't know  if this behaviour is normal


I don't know also.

> or may be I have a problem in the calculation.

May be, there is no information in your letter.

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  Lyudmila Dobysheva
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Re: [Wien] some basic queries

[Lyudmila Dobysheva]

21.03.2017 11:58, Lyudmila Dobysheva wrote:

20.03.2017 22:11, Dr. K. C. Bhamu wrote:

1. I want to updated Gmax and R-MT*K-MAX after initialisation.
whether I need to redo the initialisation with
updated parameters or I can proceed without initialisation with updated
parameters?

These parameters do not require re-initialization.


Answering your another letter I understand that I should point here: 
though without re-initialization, but the -NI option should not be used 
here!


Best wishes
  Lyudmila Dobysheva
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Re: [Wien] regarding 2Doptimization

[Lyudmila Dobysheva]

20.03.2017 23:38, Dr. K. C. Bhamu wrote:

vol_-15.0, vol_-10.0, vol_-5.0,  vol_-0.0, vol_5.0
and few scf steps for vol_10.
Now I wanted to run the case from the last point from where it was
stopped (from vol_5).
I know that if I use -NI switch at the end of the runsp_lapw .
script then it should start from the point where it was stopped.


Your understanding is not quite correct: you have an scf procedure with 
many cycles, after each cycle some history being kept. The -NI means 
that program (run_lapw) does not remove this history (files with .broyd 
and some others).



But, in my case it starting from vol_-10 instead of vol_5.
My opimize.job file is below:
... foreach i ( \
case_vol_-15.0  \

> ...  cp  ${i}.struct case.struct

this means than program should take first case_vol_-15.0 . If you want 
vol_5 edit this place.



  #  cp  ${i}_default.clmsum case.clmsum   >>> I aslo tried to uncomment
the these lines (once for non FM and then in another test for FM case)
but nothing has change.
You should do this command in order to start with the density of the 
case that you wish.



  clmextrapol_lapw
this makes extrapolation of the density from your last struct file 
(judging from your words the last was vol_10) to the new one (in your 
case vol_-15.0)



  min -I -j 'runsp_lapw -p -ec 0.0001 -fc 2 -i 100 -NI'


-NI here is a strong error if occasionally the .broyd files were not 
deleted: you have a new case but use a history from another case.


Best wishes
  Lyudmila Dobysheva
--
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Re: [Wien] some basic queries

[Lyudmila Dobysheva]

20.03.2017 22:11, Dr. K. C. Bhamu wrote:

1. I want to updated Gmax and R-MT*K-MAX after initialisation.
whether I need to redo the initialisation with
updated parameters or I can proceed without initialisation with updated
parameters?


These parameters do not require re-initialization.
In case when you change, for example, Rmt for some atoms, the density 
found in the previous calculation will be often worse than an atomic one 
from initialization. In such cases I prefer to make the clmextrapol 
procedure with its proper adjusting.



2. When we report results in the paper, we report upto maximun 3rd digit
after fraction.
My query is that, if the number in any property (band Gap, Fermi Ene,
dielectric constant, etc.) is not useful after 3rd digit (as we do not
report after it) then upto what accuracy we need to to run scf for -ec
and -cc? Is the number -ec 0.0001 and -cc 0.0001 okay?


This depends on your concrete task: the system under study, the quantity 
that you calculate, and this is a huge part of our work: to find the 
correct way of calculation. In one of my papers (J of All. and Comp. 
2015) I considered it useful to show the whole process for isomer shift 
for which even 0.001% of electron density is important. I'd say such an 
approach should be used for other properties.



3. I am running a case of ternary compound (CdCo2O4) for FM calculation.
I am doing vol optimisation with rmt 7% reduction and -fc is 2 and Gmax
is 16.
In this case forces are not conversing, the forces are oscillating
between ~160 to ~200 mRd au^-1.
What should I do so that I can get forces less that 2 mRd au^-1?


Don't know, I suspect that you mix finding "the electron density with 
the convergence criterion -fc 2" and finding "the atomic equilibrium 
with forces less than 2". So, make a separate question with details if 
my words are not enough.


Best wishes
  Lyudmila Dobysheva
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Re: [Wien] Query in specify DFT+U calculation

[Lyudmila Dobysheva]

16.03.2017 11:12, Nazia Erum wrote:

Can u please guide me how to run DFT+U
calculation of  SnTaO3 perovskite.
  i have done following steps but they are not working:
Run a scf withDFT+U option and set appropriate value (0.95) of U in
case.inorb but not sure what to change in cade.indm
then converge charge and increase number of iterations but resulting
bandgap is same like simple GGA.


With such information nobody can answer, we can only guess. You are to 
send input files (especially struct, inorb, indm) and part of output 
which you should separate yourself (especially dayfile, error files). 
Make a search through mailing list, perhaps you can find the reason 
yourself, and at least you'll see how to ask questions in order to 
obtain an informative answer.


Best wishes
  Lyudmila Dobysheva
--
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Re: [Wien] lapwsopara error

[Lyudmila Dobysheva]

06.03.2017 01:14, Md. Fhokrul Islam wrote:

I am trying to do anisotropy calculation of some magnetic impurities in
bulk Sb2Se3 topological
insulator using force theorem. It works fine if I chose magnetization
axis in the xy-plane (1 1 0 in
case.inso file) but it crashes when magnetization is along z-axis (0 0 1
in case inso). I tried with
two different types of impurity (Mn and Cr) but in both cases I get the
same error message:
**  LAPWSO crashed!


You have done the initso for _both_ directions, haven't you?
That is, two initso's?
If so - try to obtain and give us more information, now it's not clear.

By the way, in this case I'd prefer to take one and the same structure 
file for oth calculations with the largest possible set of mutual 
symmetries.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
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Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

[Lyudmila Dobysheva]

31.01.2017 13:16, Lyudmila Dobysheva wrote:

So bouncing is done at the level of mail.ru or closer to Wien.
And what is strange: ... I did not find any "excessive bounces". Though I must
admit that I was not very attentive in this


Well, now, in the archive, I've found one recent bounced letter which I 
did not receive:
[Wien] A probable bug in TELNES program Hajar Nejati hajar.nejatipoor at 
yahoo.com Sun Jan 29 10:31:24 CET 2017


Best regards
  Lyudmila Dobysheva
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Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

[Lyudmila Dobysheva]

30.01.2017 20:24, Laurence Marks wrote:

Do any of the people who are experiencing this use
.forward, or is there a .forward within the WIEN2k subscription checking
structure?
My understanding is that .forward is problematic


In my mail account I do not have any automatic forwarding. The letters 
simply lay somewhere at the mail.ru server, and program Mozilla 
Thunderbird every 15 minutes makes connection, checks letters, and loads 
new. So bouncing is done at the level of mail.ru or closer to Wien.


I have looked through deleted letters: during last month I had 2 
notifications 11 and 19 Jan 2017.


And what is strange: I had looked, after re-enabling the subscription, 
through the archive in order to see the letters that I missed (that were 
bounced), and I did not find any "excessive bounces". Though I must 
admit that I was not very attentive in this, but I remember I was 
surprised. I should have had 5 missed letters, yes?


Best regards
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
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Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

[Lyudmila Dobysheva]

30.01.2017 12:26, Fabiana Da Pieve wrote:

However, in the last period I get very often (every 3 weeks) an email to
confirm my membership to the mailing list, and if I do not do it soon my
membership is cancelled the very same day.

Me too.


I do not think this is normal. Or is it ?
In any case, before it was not the case. Is there something I can do to
avoid this ?

The same request from me, please.

Best wishes,
  Lyudmila Dobysheva
--
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426001 Izhevsk, ul.Kirova 132
RUSSIA
--
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Re: [Wien] Forces not conserved

[Lyudmila Dobysheva]

28.01.2017 17:39, shamik chakrabarti wrote:

I was running force optimization of a spinel compound.
Initially with PORT option in case.inM I received forces not conserved
due to inconsistent energies. Later I take the same structure and run
the simulation with NEWT option in case.inM. But this time also I
received "forces not conserved" after 40th cycle and the simulation get
stopped without going to the new structure.


See in the scf file if the forces are converging
grep :FOR001 *scf
(for different atoms).
If yes - you can increase the number of iterations, standard is 40, 
that's why the program has stopped.
If no - you should find whether it is normal behaviour in your case and 
the convergence should be later, or you are doing something wrong.


P.S. You should be very attentive to details: your "forces not 
conserved" is, I think, "forces not converged". But if you do the same 
for computer, it cannot understand you.


Best wishes
  Lyudmila Dobysheva
--
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RUSSIA
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Re: [Wien] d-eg orbitals are not effected by applying Ueff

[Lyudmila Dobysheva]

25.01.2017 20:43, venkatesh chandragiri wrote:

I want to explain the negative temperature co-efficient of Co50Ga50
alloy using DFT. For this, I have run the SCF calculation using
experimental XRD parameters with simple spin polarized case.


I am not familiar with this problem so very quick and maybe wrong 
comment: the substance looks magnetic, some papers in a search say about 
magnetic properties and "giant" Co magnetic moment. You show nonmagnetic 
DOS, though made spin polarized. Maybe this is a reason why you cannot 
obtain the gap?

I'd start from a search on earlier calculations of the system.

Best wishes
  Lyudmila Dobysheva
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Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
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RUSSIA
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Re: [Wien] [please pay attention] query for mpi job file

[Lyudmila Dobysheva]

18.01.2017 22:35, Dr. K. C. Bhamu wrote:
> On Tue, Jan 17, 2017 at 10:50 PM, Dr. K. C. Bhamu 
<kcbham...@gmail.com> <mailto:kcbham...@gmail.com>> wrote:


I do not use mpi, only simple parallelization over k-points, so I will 
answer only some of your questions.
> (1) is it ok with mpiifort or mpicc or it should have mpifort or 
mpicc??


I do not know and I even do not understand the question.

> (2) how to know that job is running with mpi parallelization?

IMHO, the simplest way is from dayfile:
cycle 1 (Ср. сент. 21 21:59:09 SAMT 2016)   (60/99 to go)
>   lapw0 -p(21:59:09) starting parallel lapw0 at Ср. сент. 21 
21:59:09 SAMT 2016

 .machine0 : processors
running lapw0 in single mode  <-***this is no mpi--)
10.221u 0.064s 0:10.35 99.3%0+0k 0+28016io 0pf+0w
>   lapw1  -up -p-c (21:59:19) starting parallel lapw1 at 
Ср. сент. 21 21:59:19 SAMT 2016

->  starting parallel LAPW1 jobs at Ср. сент. 21 21:59:19 SAMT 2016
running LAPW1 in parallel mode (using .machines) <---***this is k-point 
parallel.--)

9 number_of_parallel_jobs <-***this is k-point parallel.--)
localhost(12) 131.805u 1.038s 2:13.24 99.6% 0+0k 0+94072io 0pf+0w
...
localhost(12) 122.034u 1.234s 2:03.67 99.6% 0+0k 0+81472io 0pf+0w
   Summary of lapw1para: <--***this is k-point parallel.--)

> the *.err file seems as:

cp: cannot stat `CuGaO2.scfdmup': No such file or directory  >>>
why this is error? I want to overcome this.


I don't know, and I am afraid nobody knows without info


The :log file
Tue Jan 17 22:16:14 IST 2017> (x) lapw0
Tue Jan 17 22:16:17 IST 2017> (x) orb -up
Tue Jan 17 22:16:17 IST 2017> (x) orb -dn
Tue Jan 17 22:16:17 IST 2017> (x) lapw1 -up -orb
Tue Jan 17 22:17:26 IST 2017> (x) lapw2 -up -orb


log file gives in my case (k-points parallel.!, do not know with mpi):
">   (runsp_lapw) options: -cc 0.005 -i 60 -p
Mond. Sept 19 15:10:18 SAMT 2016> (x) lapw0 -p
Mond. Sept 19 15:10:29 SAMT 2016> (x) lapw1 -up -p -c
Mond. Sept 19 15:12:52 SAMT 2016> (x) lapw1 -dn -p -c
Mond. Sept 19 15:15:09 SAMT 2016> (x) lapw2 -up -p -c ...
"


(3) I want to know how to change below variable in the job file so
that I can run more effectively mpi run
# the following number / 4 = number of nodes
#$ -pe mpich 32
set mpijob=1??
set jobs_per_node=4??
 the definition above requests 32 cores and we have 4 cores /node.
 We request only k-point parallel, thus mpijob=1
 the resulting machines names are in $TMPDIR/machines
setenv OMP_NUM_THREADS 1???


I don't know.


(4) The job with 32 core and with 64 core (with "set mpijob=2") taking 
~equal time for scf cycles.


From your log file it looks like you do not have any parallelization, 
so in both cases you have equal time.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Re: [Wien] problem in 2Doptimize.job or in my method ...

[Lyudmila Dobysheva]

12.01.2017 01:15, Dr. K. C. Bhamu wrote:

_In the new test, I did not encounter the nn problem for "-6 -4 -2 0
2 4 6" volume changes and -4, -2, 0 2 4 for c/a._
_Should I take this small value only? __I wanted to optimise it for
some more parameters but it giving nn error beyod these range._


Yes, first you optimize in the range which works, then you look at the 
results and if the minimum that you are searching is inside this range - 
you have it, if it is at closer distance (where now you have the nn 
problem) you decrease Rmt and calculate again.


Best wishes
  Lyudmila Dobysheva
--
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426001 Izhevsk, ul.Kirova 132
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Re: [Wien] problem in 2Doptimize.job or in my method ...

[Lyudmila Dobysheva]

10.01.2017 21:18, Dr. K. C. Bhamu wrote:

I am running the attached struct file for 2Doptimization. The structure
is hexagonal.
_First query:_
*Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.5
-cc 0.0005 -fc 0.5 -I") ??*

when I submit the 2Doptimize.job  my initialised struct file changed to
the initial one and it gives me "nn error".
then I tried to comment/uncomment many lines in the script (dstart and
clmextrapol_lapw) but the problem did not solve. Finally, I  uncommitted
the line "## cp $i.struct CuGaO2.struct" see below in blue with bold.
Now the job is running well.
_Second query:_
My query is whether what I did is fine of I should not change anything
in the script. If/I do not change anything in the script then the nn
problem occurs/.


If you do some changes in scripts by hit and guess without exact knowing 
what it means - it's not good.
I'd say that this line makes transition from one struct file to another. 
Now you do not have nn problem because all your calculations are with 
one and the same struct file.
You should find WHY you have the problem, with which struct file 
exactly, and then solve it.


The struct file you send looks o'k.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

[Lyudmila Dobysheva]

20.12.2016 22:27, kadda AMARA wrote:

I compiled the WIEN2k_16 withIntel® Parallel Studio XE 2016 Cluster
Edition for Linux without any apparent problems, but I had the problem
in running init_lapw. It seems that kgen dont work well (it generate 163
kpoint instead 72 kpoint at least in my example Zr2RhAl full heusler)
see output of init_lapw above. any suggestion please?


Does earlier version give 72 points with the struct file?
Attach the struct file in order that the error (?) could be reproduced.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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Re: [Wien] question about tetra's choice of Emax

[Lyudmila Dobysheva]

17.11.2016 16:47, pieper wrote:

One might (correctly) expect Cu with 11 electrons for
these bands to be a happy paramagnet: the spins of 10 e in the d-band
compensate, and the exchange for the one in the 4s is too small to
redistribute anything from there, 4s is spin balanced. Furthermore it
costs too much energy to increase the 4s population above half full, the
exchange gain in an unbalanced 4d is not sufficient.


I don't follow your discussion, but for the sake of accuracy, I want to 
comment that Cu atoms have magnetic moment in the Cu oxides.


Best regards
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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Re: [Wien] [not solved] regarding permission of Wien2k commands

[Lyudmila Dobysheva]

17.11.2016 21:35, Dr. K. C. Bhamu wrote:

I ran the chmod -R ugo+r,a+X *   command in the Wien2k dir and the
problem is still same:
  -rwxrwxr-x for all files.
On Thu, Nov 17, 2016 at 01:03:48PM +0530, Dr. K. C. Bhamu wrote:
 > I am getting the following permissions for all commands:
 > -rwxrwxr-x"


I have already wrote you that you have correct permissions!
-rwxrwxr-x:
- means it is a file (not directory)
rwx the owner (you) has rights to read, write, execute
rwx the group -"-
r-x others have rights to read and execute, not to write

So, again: what is your problem?

  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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Re: [Wien] regarding permission of Wien2k commands

[Lyudmila Dobysheva]

17.11.2016 11:33, Dr. K. C. Bhamu wrote:

While playing with unix commands on my machine, I lost permission of all
Wien2k commands. Because of this I am not able to run any Wien2k commands.
I am getting the following permissions for all commands:
-rwxrwxr-x" .
How to get rid off this problem?


I cannot understand the problem, I have, for example:
ls -Rual  lapw1
-rwxrwxr-x 1 lyu lyu 2023274 окт.  13 19:05 lapw1

What is wrong in your case?

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
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http://ftiudm.ru/content/view/25/103/lang,english/
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