Re: [Wien] Diamond optimized

[delamora]

Thank you, I tried with a larger difference and it gives the correct 
orthorhombic structure Fmmm

In the Al.struct file there is no distinction between cubic F (225) and 
orthorhombic Fmmm (69) and SYMMETRY does not choose one of them, instead it 
gives an error, which is confusing.
But as you say different parts of the symmetry analysis have different 
parameters.

Make larger distortions, like 2.57, 3.571 3.572

Otherwise there is some inconsistency  between different parts of the
symmetry analysis and some consider these numbers still as identical,
others do not.



Am 06.11.2017 um 21:24 schrieb delamora:
> I am doing calculations with Diamond slightly modified;
> A=3.57, B=3.5701, C=3.5702 (Angstroms)
> C:3/8, 3/8, 3/8
> C:5/8, 5/8, 5/8
> If I initialize in a terminal with
>  init
> It gives me the space group 70 Fddd
> but later in symmetry it gives me an error;
>
> ***
>   next is symmery
>  >   symmetry(14:12:56)  SPACE GROUP CONTAINS INVERSION
> 0.001u 0.000s 0:00.00 0.0%0+0k 0+32io 0pf+0w
>   -- ERROR --
>   ERROR: (multiplicity of atom   1 )*(number of
> pointgroup-operations)
>   ERROR: is NOT = (number of spacegroup-operations)
>   ERROR: MULT:   2  ISYM:  24  NSYM   8
>   ERROR: Check your struct file withx sgroup
>   -- ERROR --
> -> check in  Diamante-ABC.outputs  the symmetry operations,
> the point symmetries and compare with results from sgroup
> if you find errors (often from rounding errors of positions),
> apply x patchsymm
> -> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)
> 
>
> If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it
> gives me the same error.
> If I use the 'individual mode' it does not give an error
>
> I think that this is an error of the program, since the SG has been
> changed from 227 to 70, so it should have the reduced symmetry incorporated
>
> I am using WIEN2k 17.1
>
> Pablo
>
>
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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-

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Re: [Wien] Diamond optimized

[Peter Blaha]

Make larger distortions, like 2.57, 3.571 3.572

Otherwise there is some inconsistency  between different parts of the 
symmetry analysis and some consider these numbers still as identical, 
others do not.




Am 06.11.2017 um 21:24 schrieb delamora:

I am doing calculations with Diamond slightly modified;
A=3.57, B=3.5701, C=3.5702 (Angstroms)
C:3/8, 3/8, 3/8
C:5/8, 5/8, 5/8
If I initialize in a terminal with
     init
It gives me the space group 70 Fddd
but later in symmetry it gives me an error;

***
  next is symmery
 >   symmetry    (14:12:56)  SPACE GROUP CONTAINS INVERSION
0.001u 0.000s 0:00.00 0.0%    0+0k 0+32io 0pf+0w
  -- ERROR --
  ERROR: (multiplicity of atom   1 )*(number of 
pointgroup-operations)

  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:   2  ISYM:  24  NSYM   8
  ERROR: Check your struct file with    x sgroup
  -- ERROR --
-> check in  Diamante-ABC.outputs  the symmetry operations,
    the point symmetries and compare with results from sgroup
    if you find errors (often from rounding errors of positions), 
apply x patchsymm

-> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)


If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it 
gives me the same error.

If I use the 'individual mode' it does not give an error

I think that this is an error of the program, since the SG has been 
changed from 227 to 70, so it should have the reduced symmetry incorporated


I am using WIEN2k 17.1

Pablo


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Diamond optimized

[delamora]

I forgot to say that

Diamond and Al are 'F', but Na is 'B'


I put 'Generate symmetries'


De: Wien  en nombre de 
t...@theochem.tuwien.ac.at 
Enviado: lunes, 6 de noviembre de 2017 02:40:12 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Diamond optimized

Maybe you should set
0  NUMBER OF SYMMETRY OPERATIONS
in case.struct before executing init_lapw


On Monday 2017-11-06 21:24, delamora wrote:

>Date: Mon, 6 Nov 2017 21:24:14
>From: delamora 
>Reply-To: A Mailing list for WIEN2k users 
>To: "wien@zeus.theochem.tuwien.ac.at" 
>Subject: [Wien] Diamond optimized
>
>I am doing calculations with Diamond slightly modified;
>A=3.57, B=3.5701, C=3.5702 (Angstroms)
>C:3/8, 3/8, 3/8
>C:5/8, 5/8, 5/8
>If I initialize in a terminal with
>init
>It gives me the space group 70 Fddd
>but later in symmetry it gives me an error;
>
>***
> next is symmery
>>   symmetry(14:12:56)  SPACE GROUP CONTAINS INVERSION
>0.001u 0.000s 0:00.00 0.0%0+0k 0+32io 0pf+0w
> -- ERROR --
> ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
> ERROR: is NOT = (number of spacegroup-operations)
> ERROR: MULT:   2  ISYM:  24  NSYM   8
> ERROR: Check your struct file withx sgroup
> -- ERROR --
>-> check in  Diamante-ABC.outputs  the symmetry operations,
>   the point symmetries and compare with results from sgroup
>   if you find errors (often from rounding errors of positions), apply x 
> patchsymm
>-> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)
>
>
>If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me 
>the same error.
>If I use the 'individual mode' it does not give an error
>
>I think that this is an error of the program, since the SG has been changed 
>from 227 to 70, so it should have the reduced symmetry incorporated
>
>I am using WIEN2k 17.1
>
>Pablo
>
>
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Re: [Wien] Diamond optimized

[tran]

Maybe you should set
   0  NUMBER OF SYMMETRY OPERATIONS
in case.struct before executing init_lapw


On Monday 2017-11-06 21:24, delamora wrote:


Date: Mon, 6 Nov 2017 21:24:14
From: delamora 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] Diamond optimized

I am doing calculations with Diamond slightly modified;
A=3.57, B=3.5701, C=3.5702 (Angstroms)
C:3/8, 3/8, 3/8
C:5/8, 5/8, 5/8
If I initialize in a terminal with
    init
It gives me the space group 70 Fddd
but later in symmetry it gives me an error;

***
 next is symmery

   symmetry    (14:12:56)  SPACE GROUP CONTAINS INVERSION

0.001u 0.000s 0:00.00 0.0%    0+0k 0+32io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:  24  NSYM   8
 ERROR: Check your struct file with    x sgroup
 -- ERROR --
-> check in  Diamante-ABC.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)


If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me 
the same error.
If I use the 'individual mode' it does not give an error

I think that this is an error of the program, since the SG has been changed 
from 227 to 70, so it should have the reduced symmetry incorporated

I am using WIEN2k 17.1

Pablo

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Re: [Wien] Diamond optimized

[delamora]

If I do the same with Al

That is, I take the Al structure and modify the ABC parameters slightly so that 
the system is now orthorhombic

it gives the same error, but with Na it does not give an error



De: delamora
Enviado: lunes, 6 de noviembre de 2017 02:24 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Diamond optimized

I am doing calculations with Diamond slightly modified;
A=3.57, B=3.5701, C=3.5702 (Angstroms)
C:3/8, 3/8, 3/8
C:5/8, 5/8, 5/8
If I initialize in a terminal with
init
It gives me the space group 70 Fddd
but later in symmetry it gives me an error;

***
 next is symmery
>   symmetry(14:12:56)  SPACE GROUP CONTAINS INVERSION
0.001u 0.000s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:  24  NSYM   8
 ERROR: Check your struct file withx sgroup
 -- ERROR --
-> check in  Diamante-ABC.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)


If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me 
the same error.
If I use the 'individual mode' it does not give an error

I think that this is an error of the program, since the SG has been changed 
from 227 to 70, so it should have the reduced symmetry incorporated

I am using WIEN2k 17.1

Pablo
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[Wien] Diamond optimized

[delamora]

I am doing calculations with Diamond slightly modified;
A=3.57, B=3.5701, C=3.5702 (Angstroms)
C:3/8, 3/8, 3/8
C:5/8, 5/8, 5/8
If I initialize in a terminal with
init
It gives me the space group 70 Fddd
but later in symmetry it gives me an error;

***
 next is symmery
>   symmetry(14:12:56)  SPACE GROUP CONTAINS INVERSION
0.001u 0.000s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:  24  NSYM   8
 ERROR: Check your struct file withx sgroup
 -- ERROR --
-> check in  Diamante-ABC.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the Diamante-ABC.struct_st file (c/e/x)


If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me 
the same error.
If I use the 'individual mode' it does not give an error

I think that this is an error of the program, since the SG has been changed 
from 227 to 70, so it should have the reduced symmetry incorporated

I am using WIEN2k 17.1

Pablo
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

In addition to the last email. I see a strange warning: "WARNING: VX .gt. 
+1.0". I used PBE (As it is mentioned that for complex cases we can do 
initialization with GGA and the scf can be continued with PBESol).  Is this 
harmful? 


 

On Monday, 6 November 2017 9:54 PM, chin Sabsu  wrote:
 

 Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to 
run the case. But my system is having ~8 GB RAM: 
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
Intel® Ivybridge Desktop 


Dear Lyudmila Dobysheva
I increase NMATMAX  upto45000 and NUME at 1. At this value, it gave me 
lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and 
even after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also.


Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system?

Chin

 

On Monday, 6 November 2017 6:56 PM, Gavin Abo  wrote:
 

   As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away. However, a trick I found, is to use 
"x lapw1 -nmat_only": 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html
  Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best to set a 
value  corresponding to less than the maximum amount of RAM your system has.  
If you set it higher than the amount free memory, you might start getting 
virtual memory errors or you calculation might become very very slow when your 
system tries to compensate for the lack of fast RAM by caching memory to the 
slow hard disk drive.
  On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
  
 
  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

[chin Sabsu]

Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to 
run the case. But my system is having ~8 GB RAM: 
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
Intel® Ivybridge Desktop 


Dear Lyudmila Dobysheva
I increase NMATMAX  upto45000 and NUME at 1. At this value, it gave me 
lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and 
even after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also.


Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system?

Chin

 

On Monday, 6 November 2017 6:56 PM, Gavin Abo  wrote:
 

   As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away. However, a trick I found, is to use 
"x lapw1 -nmat_only": 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html
  Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best to set a 
value  corresponding to less than the maximum amount of RAM your system has.  
If you set it higher than the amount free memory, you might start getting 
virtual memory errors or you calculation might become very very slow when your 
system tries to compensate for the lack of fast RAM by caching memory to the 
slow hard disk drive.
  On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
  
 
  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

[Gavin Abo]

As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away.


However, a trick I found, is to use "x lapw1 -nmat_only":

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html

Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best 
to set a value corresponding to less than the maximum amount of RAM your 
system has.  If you set it higher than the amount free memory, you might 
start getting virtual memory errors or you calculation might become very 
very slow when your system tries to compensate for the lack of fast RAM 
by caching memory to the slow hard disk drive.


On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:

  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] WARNING During SCF Calculations

[Gavin Abo]

You say that the ":WARN : WARNING: RKmax reduced due to NMATMAX" message 
went away in the case.scf. The MATRIX SIZE is quite a bit less than the 
4 that you set for NMATMAX. So yes, it looks okay (correct) now.  
The 6.99 not being exactly 7.0 is normal.  As was said before on the 
mailing list, it is not an issue [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14226.html 
].


On 11/6/2017 12:54 AM, sandeep Kumar wrote:

Dear Dr. Gavin Abo and WIEN2k users,

Thank you very much for your suggestions. I compile siteconfigure as 
you suggested and I found there was no error during SCF calculations. 
I used RKmax = 7.0 but I got it 6.99. Is it correct now?


:RKM: MATRIX SIZE 16869LOs:1064  RKM= 6.99  WEIGHT= 1.00 PGR:


Thanks
Sandeep Kumar
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Re: [Wien] Large cell instgen_lapw : word too long

[Laurence Marks]

Many, many points:

1) mpi and k-point parallel are different. For mpi you need software, e.g.
openmpi or the Intel impi and you need to include this in the
configuration. You will need to learn some Linux/computing basics and/or
get help from someone local. It is not really appropriate to ask this list
to help install mpi.

2) Increasing rkmax is not as efficient as mpi in my experience, although
this depends upon the computer architecture (Peter has the opposite
conclusion for small problems).

3) mpi allows you to share the load, for instance have 16 cores working on
the job not one. 16 cores can be ten times faster than one, although note
2) above. For 300 atoms without mpi your problem may not converge before
2018.

4) 1 Re atom in fcc Fe has at least cubic symmetry. If you do not enter
positions right, symmetry/sgroup won't find the symmetry. I would use
cryscon which is cheap, and allows one to generate CIF files with symmetry.
There are other codes.

5) For 300 atoms probably only 1 k-point is needed.

6) Walk before you run. Understand a small model first.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu


On Nov 6, 2017 3:54 AM, "Chouaib AHMANI FERDI" 
wrote:

Thank you for your feedback.

Mr Gavin Abo,
Unfortunately, I do not have access to supercomputer nor to a cluster. I
will have to stick with my PC for a while. I thought that MPI was for
running jobs on multiple (actual) machines, but since I can run lapw1 in
multiple cores in my Single PC (edit .machine file), I guess I already have
MPI installed.

Mr Peter Blaha,
I realize that 300 atoms is quite a lot including magnetic atoms such as Fe
and RE elements (4f), in fact, 1 cycle took 5 hours to complete, with 40
min for Lapw0, 1h50min for Lapw1 (on 2 cores) for up and down and 16min for
Lapw2 (2 cores) for up and down.
I think the problem is that I am stuck with klist : 2

and if I increase kpoints, so that for example 10 machines would take the
job, (klist 10) I think that Lapw0 will take too long since I cannot run it
in multiple cores.

About the structure, the unit cell without doping consists of 56 atoms with
16 atoms of Fe (fcc lattice) the doping consists of 0.01 RE + 0.01 Re
element doping so that the smallest supercell would be one with 96 Fe
atoms.
I will consider your advice and hope that results from doping smaller
supercell would help explaining the experimental data we obtained.

Faithfully,
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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

[chin Sabsu]

Dear Lyudmila Dobysheva
below are my outputs as required by you.


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:    



 

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!
RegardsChin


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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[Peter Blaha]

Search for Slater in output* and scf* files.

PS: Of course you need a proper ineece file first. Check the UG.

On 11/06/2017 11:31 AM, YEUNG, Yau Yuen [SES] wrote:

Dear Prof. Blaha,
Thank you very much for the useful hints. Is it correct to issue the 
command like this:
Runsp -eece -orb -p
Do I need any other special settings before this command?  Besides, what is the 
file to find the Slater integrals and what is their identifier?

Thanks.
Yau Yuen YEUNG

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter 
Blaha
Sent: Monday, November 06, 2017 5:03 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

The Slater integrals are calculated/printed in lapw0 / orb when you do a

runsp -eece   calculation.

On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote:

Dear Wien2k Users,
I just wonder if anyone has ever used the Wien2k package to
calculate the  Slater parameters (or Slater integrals) for the
electrostatic repulsion between open-shell electrons of either 3d or
4f ions in a crystal.  There exists the famous Cowan code for those
calculations in the free-ion form (or in gaseous state). Prof. Novak
has already provided a novel method to employ the Wien2k to calculate
the crystal field parameters for the f-shell ions but not for the
Slater parameters.  If anyone has a kind of experience, methods or
references to calculate the Slater parameters for open shell electrons
of 3d/4f ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG




/2nd in Asia and 13th in the world in Education //(QS World University
Rankings by Subject 2017)/


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

Dear Prof. Blaha,
Thank you very much for the useful hints. Is it correct to issue the 
command like this:
Runsp -eece -orb -p
Do I need any other special settings before this command?  Besides, what is the 
file to find the Slater integrals and what is their identifier?

Thanks.
Yau Yuen YEUNG

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter 
Blaha
Sent: Monday, November 06, 2017 5:03 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

The Slater integrals are calculated/printed in lapw0 / orb when you do a

runsp -eece   calculation.

On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote:
> Dear Wien2k Users,
> I just wonder if anyone has ever used the Wien2k package to 
> calculate the  Slater parameters (or Slater integrals) for the 
> electrostatic repulsion between open-shell electrons of either 3d or 
> 4f ions in a crystal.  There exists the famous Cowan code for those 
> calculations in the free-ion form (or in gaseous state). Prof. Novak 
> has already provided a novel method to employ the Wien2k to calculate 
> the crystal field parameters for the f-shell ions but not for the 
> Slater parameters.  If anyone has a kind of experience, methods or 
> references to calculate the Slater parameters for open shell electrons 
> of 3d/4f ions in crystals, please kindly share with me.
>
> With best wishes,
>
> Yau-yuen YEUNG
>
>
>
>
> /2nd in Asia and 13th in the world in Education //(QS World University 
> Rankings by Subject 2017)/
>
>
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

Dear Prof. Fecher,
Thank you very much for your provision of the useful reference. 
However, their approach seems to deal with a single Slater integral F0=Ueff 
while other higher rank integrals like F2, F4, F6 are not calculated 
separately. The later integrals are responsible for the splitting of the energy 
levels of the open-shell electrons.  Thanks.

Yau Yuen YEUNG

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Fecher, Gerhard
Sent: Monday, November 06, 2017 3:56 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

You may like to read
 http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained 
LDA for those parameters

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau 
Yuen [SES] [yyye...@eduhk.hk]
Gesendet: Montag, 6. November 2017 02:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

Dear Wien2k Users,
I just wonder if anyone has ever used the Wien2k package to calculate 
the  Slater parameters (or Slater integrals) for the electrostatic repulsion 
between open-shell electrons of either 3d or 4f ions in a crystal.  There 
exists the famous Cowan code for those calculations in the free-ion form (or in 
gaseous state). Prof. Novak has already provided a novel method to employ the 
Wien2k to calculate the crystal field parameters for the f-shell ions but not 
for the Slater parameters.  If anyone has a kind of experience, methods or 
references to calculate the Slater parameters for open shell electrons of 3d/4f 
ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG



[http://webmsg.ied.edu.hk/logo/EdU_logo_colour_email_footer.jpg]

2nd in Asia and 13th in the world in Education (QS World University Rankings by 
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Re: [Wien] Large cell instgen_lapw : word too long

[Chouaib AHMANI FERDI]

Thank you for your feedback.

Mr Gavin Abo,
Unfortunately, I do not have access to supercomputer nor to a cluster. I
will have to stick with my PC for a while. I thought that MPI was for
running jobs on multiple (actual) machines, but since I can run lapw1 in
multiple cores in my Single PC (edit .machine file), I guess I already have
MPI installed.

Mr Peter Blaha,
I realize that 300 atoms is quite a lot including magnetic atoms such as Fe
and RE elements (4f), in fact, 1 cycle took 5 hours to complete, with 40
min for Lapw0, 1h50min for Lapw1 (on 2 cores) for up and down and 16min for
Lapw2 (2 cores) for up and down.
I think the problem is that I am stuck with klist : 2

and if I increase kpoints, so that for example 10 machines would take the
job, (klist 10) I think that Lapw0 will take too long since I cannot run it
in multiple cores.

About the structure, the unit cell without doping consists of 56 atoms with
16 atoms of Fe (fcc lattice) the doping consists of 0.01 RE + 0.01 Re
element doping so that the smallest supercell would be one with 96 Fe
atoms.
I will consider your advice and hope that results from doping smaller
supercell would help explaining the experimental data we obtained.

Faithfully,
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Re: [Wien] Large cell instgen_lapw : word too long

[Chouaib AHMANI FERDI]

Mr Gavin Abo,

Unfortunately, I do not have access to supercomputer nor to a cluster. I
will have to stick with my PC for a while. I thought that MPI was for
running jobs on multiple (actual) machines, but since I can run lapw1 in
multiple cores in my Single PC (edit .machine file), I guess I already have
MPI installed.

Faithfully

On Fri, Nov 3, 2017 at 12:31 PM, Gavin Abo  wrote:

> Yes, you can run mpi on your single PC.  If I remember correctly, lapw1
> (and maybe also lapw2) is usually slower than lapw0 , so you will want to
> run them in parallel.
>
> However, several PC on a GB-network might run calculations faster than
> your single PC as was mentioned before [ https://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/msg09334.html ].
>
> If you can find a company, university, or research center to collaborate
> with that has an Infiniband based cluster, that should be even better.
>
> On 11/3/2017 5:04 AM, Chouaib AHMANI FERDI wrote:
>
> Thank you for your reply.
>
> I tried the conversions between struct and cif files, but the structures
> remains the same. 336 atomes!
>
> I don't have MPI installed because I never had to use it, will it allow
> for example to run lapw0 on multiple cores in my single PC ?
>
>
>
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>


-- 
AHMANI FERDI Chouaïb
"Laboratoire Matériaux Nanomatériaux Nanomagnétisme
  et Enseignement des Sciences"
Ecole Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

With  

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!
RegardsChin


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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[Peter Blaha]

The Slater integrals are calculated/printed in lapw0 / orb when you do a

runsp -eece   calculation.

On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote:

Dear Wien2k Users,
I just wonder if anyone has ever used the Wien2k package to
calculate the  Slater parameters (or Slater integrals) for the
electrostatic repulsion between open-shell electrons of either 3d or 4f
ions in a crystal.  There exists the famous Cowan code for those
calculations in the free-ion form (or in gaseous state). Prof. Novak has
already provided a novel method to employ the Wien2k to calculate the
crystal field parameters for the f-shell ions but not for the Slater
parameters.  If anyone has a kind of experience, methods or references
to calculate the Slater parameters for open shell electrons of 3d/4f
ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG




/2nd in Asia and 13th in the world in Education
//(QS World University Rankings by Subject 2017)/


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  P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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