Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

Hi Pablo,
You repeat about the structure what I already told (maybe too short), if you 
check the intenational tables of crystallography you will find that there are 
two set-ups of the origin possible (0,0,0) or (1/8,1/8,1/8) in space group 227.
Therfore, it is not unique if you give only the  numbers (x,y,z) but you need 
to give the Wyckoff position and/or which origin setup you use. This you do now.

x is already a free parameter of the structure in your case with origin at  
(1/8,1/8,1/8), therefore the -min should find whether x is 1/4 or 1/4+delta, so 
far the non magnetic case.

My main concern, however, was not the structure but the antiferromagnetic set 
up and its symmetry assignment.

a) if the spin arrangement is known from experiment then you should use it, 
(Neutron diffraction, XMCD, etc.) 
b) Is it true that only one species carries a magnetic moment or contibute 
both, Fe and Mn (and eventually with small part also O) ?
c) was the measurement for the ground state or any excited state, if it was 
with any magnetic fields at non Zero temperature then it might be very 
different from your calculation.
d) for magnetic systems one cannot just use the "non-magnetic" space groups but 
one has to use the magnetic ones.
... as Laurence already told "If you have constructed the AFM correctly the 
structure will have the symmetry of the Coulomb field, not the magnetism."  The 
important thing is the end of the sentence: "not the magnetism" !!!

You assume a very fixed symmetry which may be far off from reality, in your 
case, the Mn atoms can not beome antiferromagnetically alligned as you have 
only 1 distinguished side.

One thing that you can do is to create the cubic cell using supercell, then you 
fill find that there are much mor possibillities to have an antiferromagnetic 
arrangement.
Note, the direction of the magnetic moments must not be a long a cube axis 
[001] but may be along the space diagonal [111], which will result in different 
symmetry, too.

You tell the problem how it has to look like (tetragonal) and then you wonder 
that it does not agree with you (cubic) because it takes you serious.
... are you sure it is cubic or was this just an interpretation of experimental 
data that used a cubic model to explain the data where the atoms (not the 
magnetic moments) are sitting ?
again: ... as Laurence already told "If you have constructed the AFM 
correctly the structure will have the symmetry of the Coulomb field, not the 
magnetism." !!!

Anyway, if the actual magnetic order is different from that what you use in the 
calculation, what do you like to learn ?
That was my question.

My other doubt is, that you select different x parameters but I would say if 
you have differnt results, then it's numerics or something is wrong with Wien2k
(I did many structure optimizations starting from different position parameters 
but the result for the relaxed structure was always the same within numerics, 
if I did not make the mistake).
... or do you try to use the result that you like most and forget about which 
is the relaxed one.

Youre misunderstanding is probably that you try to tell the system what it has 
to be, instead of asking what it is. 

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 3. November 2021 04:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Optimization of an spinel structure

Trying to answer your comments;
SG227 is FCC, that is, the conventional cell has 4 primitive cells
the first wyckoff positions are;
8a  1/8,1/8,1/8
8b  3/8,3/8,3/8

16c  0,0,0
16d  1/2,1/2,1/2

32e  x,x,x

8a and 8b have 2 atoms in the primitive cell
16c and 16d have 4
32e has 8

MnFe2O4 is a spinel
Mn; 8a
Fe; 16d
O; 32e  x=0.2639
The primitive cell has 2 formula units while the conventional cel has 8 formula 
units

then the atomic positions in  MnFe2O4.struct are;
F   LATTICE,NONEQUIV.ATOMS:  3 227_Fd-3m

 16.059466 16.059466 16.059466 90.00 90.00 90.00

ATOM   1: X=0.1250 Y=0.1250 Z=0.1250
ATOM   1:X= 0.8750 Y=0.8750 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
ATOM  -2:X= 0.5000 Y=0.7500 Z=0.7500
ATOM  -2:X= 0.7500 Y=0.7500 Z=0.5000
ATOM  -2:X= 0.7500 Y=0.5000 Z=0.7500
Fe NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM  -3: X=0.2639 Y=0.2639 Z=0.2639
ATOM  -3:X= 0.7361 Y=0.7361 Z=0.7361
ATOM  -3:X= 0.7361 Y=0.5139 

Re: [Wien] Optimization of an spinel structure

[Peter Blaha]

Technically, you seem to do everything correct.

When you split the 4 Fe into 2 sets, you break cubic symmetry. You also 
see it from the resulting Sg #74.


Therefore there will be a relaxation ... (even without relaxation, you 
already broke cubic symmetry).



Your approximation of an AFM ordering in this specific way, simply 
breaks symmetry. And since this is a Kagome lattice, there will probably 
be no simple (collinnear) way to introduce AFM without breaking symmetry.



Regards

Peter Blaha


Am 03.11.2021 um 04:40 schrieb delamora:

Trying to answer your comments;
SG227 is FCC, that is, the conventional cell has 4 primitive cells
the first wyckoff positions are;
8a  1/8,1/8,1/8
8b 3/8,3/8,3/8

16c 0,0,0
16d 1/2,1/2,1/2

32e x,x,x

8a and 8b have 2 atoms in the primitive cell
16c and 16d have 4
32e has 8

MnFe2O4 is a spinel
Mn; 8a
Fe; 16d
O; 32e  x=0.2639
The primitive cell has 2 formula units while the conventional cel has 
8 formula units

then the atomic positions in MnFe2O4.struct are;
F   LATTICE,NONEQUIV.ATOMS:  3 227_Fd-3m

 16.059466 16.059466 16.059466 90.00 90.00 90.00

ATOM   1: X=0.1250 Y=0.1250 Z=0.1250
ATOM   1:X= 0.8750 Y=0.8750 Z=0.8750
Mn         NPT=  781  R0=0.5000 RMT=    1.8600   Z: 25.000

ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
ATOM  -2:X= 0.5000 Y=0.7500 Z=0.7500
ATOM  -2:X= 0.7500 Y=0.7500 Z=0.5000
ATOM  -2:X= 0.7500 Y=0.5000 Z=0.7500
Fe         NPT=  781  R0=0.5000 RMT=    2.1500   Z: 26.000

ATOM  -3: X=0.2639 Y=0.2639 Z=0.2639
ATOM  -3:X= 0.7361 Y=0.7361 Z=0.7361
ATOM  -3:X= 0.7361 Y=0.5139 Z=0.5139
ATOM  -3:X= 0.2639 Y=0.9861 Z=0.9861
ATOM  -3:X= 0.9861 Y=0.9861 Z=0.2639
ATOM  -3:X= 0.5139 Y=0.5139 Z=0.7361
ATOM  -3:X= 0.5139 Y=0.7361 Z=0.5139
ATOM  -3:X= 0.9861 Y=0.2639 Z=0.9861
O          NPT=  781  R0=0.0001 RMT=    1.6000   Z:  8.000

Now, if one wants to make it antiferro then one posibility is to take 
two Fe 'up' and two 'dn', and the system becomes;


B   LATTICE,NONEQUIV.ATOMS:  5 74_Imma

 11.355757 11.355757 16.059466 90.00 90.00 90.00

ATOM   1: X=0. Y=0.2500 Z=0.1250
ATOM   1:X= 0. Y=0.7500 Z=0.8750
Mn         NPT=  781  R0=0.5000 RMT=    1.8600   Z: 25.000

ATOM   2: X=0.2500 Y=0.7500 Z=0.2500
ATOM   2:X= 0.2500 Y=0.2500 Z=0.7500
Fe1        NPT=  781  R0=0.5000 RMT=    2.1500   Z: 26.000

ATOM   3: X=0. Y=0.5278 Z=0.2639
ATOM   3:X= 0. Y=0.4722 Z=0.7361
ATOM   3:X= 0. Y=0.0278 Z=0.7361
ATOM   3:X= 0. Y=0.9722 Z=0.2639
O 1        NPT=  781  R0=0.0001 RMT=    1.6000   Z:  8.000

ATOM   4: X=0.7778 Y=0.7500 Z=0.4861
ATOM   4:X= 0. Y=0.2500 Z=0.5139
ATOM   4:X= 0.7778 Y=0.2500 Z=0.5139
ATOM   4:X= 0. Y=0.7500 Z=0.4861
O 2        NPT=  781  R0=0.0001 RMT=    1.6000   Z:  8.000

ATOM   5: X=0. Y=0. Z=0.5000
ATOM   5:X= 0. Y=0.5000 Z=0.5000
Fe2        NPT=  781  R0=0.5000 RMT=    2.1500   Z: 26.000

As it can be seen the 8 O atoms in 32e position are now in two groups 
of 4 O atoms
and as I mentioned before the 'runsp -min' will move them in a way 
that it would break the cubic FCC crystal symmetry.
The problem is that Fe in this system has the kagome arangement and 
antiferro ordering is just a simplification, but the system should be 
cubic with the SG 227.


Saludos

Pablo

*De:* Wien  en nombre de 
Fecher, Gerhard 

*Enviado:* martes, 2 de noviembre de 2021 05:07 a. m.
*Para:* A Mailing list for WIEN2k users 
*Asunto:* Re: [Wien] Optimization of an spinel structure
Sorry,
it depends on the setting for space group 227 whether X=1/4 results in 
a  8- or 32-fold degenerate position, I did not check which one Wien2k 
uses (unfortunately one can not use crystallographic Wykoff positions 
directly).
if you have already the 32-fold degenerate site  (I guess wien2k 
reports a smaller cell with 8 sites)  then min should find the correct 
positions by minimizing the forces.


The remarks on the magnetic order are not touched by that.

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
delamora [delam...@unam.mx]

Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel

Re: [Wien] Optimization of an spinel structure

[delamora]

Trying to answer your comments;
SG227 is FCC, that is, the conventional cell has 4 primitive cells
the first wyckoff positions are;
8a  1/8,1/8,1/8
8b  3/8,3/8,3/8

16c  0,0,0
16d  1/2,1/2,1/2

32e  x,x,x

8a and 8b have 2 atoms in the primitive cell
16c and 16d have 4
32e has 8

MnFe2O4 is a spinel
Mn; 8a
Fe; 16d
O; 32e  x=0.2639
The primitive cell has 2 formula units while the conventional cel has 8 formula 
units

then the atomic positions in  MnFe2O4.struct are;
F   LATTICE,NONEQUIV.ATOMS:  3 227_Fd-3m

 16.059466 16.059466 16.059466 90.00 90.00 90.00

ATOM   1: X=0.1250 Y=0.1250 Z=0.1250
ATOM   1:X= 0.8750 Y=0.8750 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
ATOM  -2:X= 0.5000 Y=0.7500 Z=0.7500
ATOM  -2:X= 0.7500 Y=0.7500 Z=0.5000
ATOM  -2:X= 0.7500 Y=0.5000 Z=0.7500
Fe NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM  -3: X=0.2639 Y=0.2639 Z=0.2639
ATOM  -3:X= 0.7361 Y=0.7361 Z=0.7361
ATOM  -3:X= 0.7361 Y=0.5139 Z=0.5139
ATOM  -3:X= 0.2639 Y=0.9861 Z=0.9861
ATOM  -3:X= 0.9861 Y=0.9861 Z=0.2639
ATOM  -3:X= 0.5139 Y=0.5139 Z=0.7361
ATOM  -3:X= 0.5139 Y=0.7361 Z=0.5139
ATOM  -3:X= 0.9861 Y=0.2639 Z=0.9861
O  NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

Now, if one wants to make it antiferro then one posibility is to take two Fe 
'up' and two 'dn', and the system becomes;

B   LATTICE,NONEQUIV.ATOMS:  5 74_Imma

 11.355757 11.355757 16.059466 90.00 90.00 90.00

ATOM   1: X=0. Y=0.2500 Z=0.1250
ATOM   1:X= 0. Y=0.7500 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM   2: X=0.2500 Y=0.7500 Z=0.2500
ATOM   2:X= 0.2500 Y=0.2500 Z=0.7500
Fe1NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM   3: X=0. Y=0.5278 Z=0.2639
ATOM   3:X= 0. Y=0.4722 Z=0.7361
ATOM   3:X= 0. Y=0.0278 Z=0.7361
ATOM   3:X= 0. Y=0.9722 Z=0.2639
O 1NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   4: X=0.7778 Y=0.7500 Z=0.4861
ATOM   4:X= 0. Y=0.2500 Z=0.5139
ATOM   4:X= 0.7778 Y=0.2500 Z=0.5139
ATOM   4:X= 0. Y=0.7500 Z=0.4861
O 2NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   5: X=0. Y=0. Z=0.5000
ATOM   5:X= 0. Y=0.5000 Z=0.5000
Fe2NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

As it can be seen the 8 O atoms in 32e position are now in two groups of 4 O 
atoms
and as I mentioned before the 'runsp -min' will move them in a way that it 
would break the cubic FCC crystal symmetry.
The problem is that Fe in this system has the kagome arangement and antiferro 
ordering is just a simplification, but the system should be cubic with the SG 
227.

Saludos

Pablo

De: Wien  en nombre de Fecher, Gerhard 

Enviado: martes, 2 de noviembre de 2021 05:07 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Optimization of an spinel structure

Sorry,
it depends on the setting for space group 227 whether X=1/4 results in a  8- or 
32-fold degenerate position, I did not check which one Wien2k uses 
(unfortunately one can not use crystallographic Wykoff positions directly).
if you have already the 32-fold degenerate site  (I guess wien2k reports a 
smaller cell with 8 sites)  then min should find the correct positions by 
minimizing the forces.

The remarks on the magnetic order are not touched by that.

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then th

Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

Sorry,
it depends on the setting for space group 227 whether X=1/4 results in a  8- or 
32-fold degenerate position, I did not check which one Wien2k uses 
(unfortunately one can not use crystallographic Wykoff positions directly).
if you have already the 32-fold degenerate site  (I guess wien2k reports a 
smaller cell with 8 sites)  then min should find the correct positions by 
minimizing the forces.

The remarks on the magnetic order are not touched by that.

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

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Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

In this particular case, if your x parameter is other then 1/4 then you are not 
longer in space group 227 already in the non magnetic case,
your Wyckoff positions in SG 227 are 16-fold for A and 8 -fold for both B and X 
degenerate
now if you put x = 1/4 + delta, then the site for the X atoms wouldl be 32-fold 
degenerate (in SG 227)

It seems your structure is ill defined from the beginning, you need to use the 
correct spave group.

It seems you just try to use the highest symmetry for a non-magnetic case to 
model the antiferromagnetic state, this is doubtful.
you need to test also other arrangements, check the possible magnetic space 
groups.
Just to mention, if you have a frustrated system with non-collinear spins, then 
you may not just set them up and down
you can do it, but what do you learn ? 



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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

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Re: [Wien] Optimization of an spinel structure

[Laurence Marks]

*must have*

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Nov 1, 2021, 11:06 PM Laurence Marks 
wrote:

> Basicallyno!
>
> If you have constructed the AFM correctly the structure will have the
> symmetry of the Coulomb field, not the magnetism. You met have made a
> mistake.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Mon, Nov 1, 2021, 10:50 PM delamora  wrote:
>
>> Dear WIEN community,
>> I am trying to optimize a spinel structure.
>> The normal spinel AB2X4 is FCC with SG 227
>> A: 1/8,1/8,1/8
>> B: 1/2,1/2,1/2
>> X: x,x,x  x~1/4
>> so it has 2 free parameters; 'volume' and 'x,x,x'
>> but in my cases B is magnetic and it has antiferromagnetic coupling, B
>> also forms the 3D Kagome structure so it is geometrically frustrated.
>> The volume optimization can be easily done with option 'optimize'
>> but for the 'x' parameter there is a problem;
>> To treat the magnetism the best option, in my opinion, is to put half of
>> the B atoms 'up' and the other half 'dn', there are 4 in the primitive
>> cell, so 2 are 'up' and 2 'dn'.
>> With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms
>> that were in one wyckoff position are now in two wyckoff positions with 4
>> atoms in each.
>> So, if the forces are minimized, 'runsp -min', will move these two 'X'
>> groups in directions that will break the original cubic symmetry.
>> One posibility is to make 4 'struct' files, in the original SG 227, with
>> slightly different 'x' positions, for example, the initial x,x,x is;
>> x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
>> after this one should make them antiferromagnetic (SG 74 Imma) then run
>> them separatelly, then one can obtain the optimum 'x' parameter.
>>
>> I tried to use a modified 'optimize.job' but it did not work.
>> I also tried to run these 4 'struct' files in the same directory but I
>> found that when I put the next case.struct into the directory, I had to
>> initiate the system in order to be able to run them.
>>
>> In other words, if I run the system with 1-struct, then for the next
>> 2-struct I cannot just change 1-struct for 2-struct and run.
>> For the case of changes of volume then the optimize.job works fine, but
>> for small changes in 'x' it does not work.
>>
>> I anybody has an idea that would make this case simpler I would apreciate.
>> Thank you anyway
>>
>> Pablo
>>
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>
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Re: [Wien] Optimization of an spinel structure

[Laurence Marks]

Basicallyno!

If you have constructed the AFM correctly the structure will have the
symmetry of the Coulomb field, not the magnetism. You met have made a
mistake.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Nov 1, 2021, 10:50 PM delamora  wrote:

> Dear WIEN community,
> I am trying to optimize a spinel structure.
> The normal spinel AB2X4 is FCC with SG 227
> A: 1/8,1/8,1/8
> B: 1/2,1/2,1/2
> X: x,x,x  x~1/4
> so it has 2 free parameters; 'volume' and 'x,x,x'
> but in my cases B is magnetic and it has antiferromagnetic coupling, B
> also forms the 3D Kagome structure so it is geometrically frustrated.
> The volume optimization can be easily done with option 'optimize'
> but for the 'x' parameter there is a problem;
> To treat the magnetism the best option, in my opinion, is to put half of
> the B atoms 'up' and the other half 'dn', there are 4 in the primitive
> cell, so 2 are 'up' and 2 'dn'.
> With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms
> that were in one wyckoff position are now in two wyckoff positions with 4
> atoms in each.
> So, if the forces are minimized, 'runsp -min', will move these two 'X'
> groups in directions that will break the original cubic symmetry.
> One posibility is to make 4 'struct' files, in the original SG 227, with
> slightly different 'x' positions, for example, the initial x,x,x is;
> x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
> after this one should make them antiferromagnetic (SG 74 Imma) then run
> them separatelly, then one can obtain the optimum 'x' parameter.
>
> I tried to use a modified 'optimize.job' but it did not work.
> I also tried to run these 4 'struct' files in the same directory but I
> found that when I put the next case.struct into the directory, I had to
> initiate the system in order to be able to run them.
>
> In other words, if I run the system with 1-struct, then for the next
> 2-struct I cannot just change 1-struct for 2-struct and run.
> For the case of changes of volume then the optimize.job works fine, but
> for small changes in 'x' it does not work.
>
> I anybody has an idea that would make this case simpler I would apreciate.
> Thank you anyway
>
> Pablo
>
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[Wien] Optimization of an spinel structure

[delamora]

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

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Re: [Wien] Optimization prior to applying HSE06

[Laurence Marks]

Unlined:

On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti 
wrote:

> Dear Prof. Marks,
>
> I am replying to all of your comments as below;
>
>
> On Tue, 19 Oct 2021 at 12:50, Laurence Marks 
> wrote:
>
>> To what extent does the existing literature indicate that, for your
>> compound, positions change with full hybrids?
>>
>   I have used HSE06 for a structure having experimental lattice parameters
> & coordinates, however, it showed large forces > 200 mRy/au for some atoms.
>

Which are meaningless, as the HSE06 "forces" are incorrect.

>
>> To what extent is it relevant for you to use a full hybrid? Of course in
>> some cases they are bad!
>>
>  I have simulated redox potential with both GGA+U & HSE06 for an
> experimental structure. With HSE06 we are getting redox potential close to
> experimental values.
>

Good

>
>> To what extent do properties you might want to know (such as band gaps)
>> depend upon minor lattice parameter changes?
>>
> My main concern is the redox potential which obviously depends on & can be
> found accurately with groud state configuration
>

You ignored the question. How much do they vary? If 1% the exact lattice
parameters are not relevant.

>
>> How accurate is the experimental data you are comparing to?
>>
> There are several expt. literature which indicates the same expt. voltage
> for the oxide material
>

Again, you ignored the question. 10%; 1% ?

>
>> Have you searched the list?
>> Yes, but have not get any useful information..
>>
>
Nobody can do your calculation for you. Nobody can answer "should" -- you
have to do the work to work out if it is needed.

> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Tue, Oct 19, 2021, 1:31 AM shamik chakrabarti <
>> shamik15041...@gmail.com> wrote:
>>
>>> Dear Wien2k users,
>>>
>>>  As we know that atomic coordinates can not be
>>> optimized using HSE06, *should we optimize cell shape & coordinates
>>> with GGA, prior to applying HSE06 and then use HSE06 for further
>>> optimization of lattice parameters?*
>>>
>>> Any response will be eagerly awaited.
>>>
>>> Thanks & Regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
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>>>
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>>> SEARCH the MAILING-LIST at:
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>>>
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>> 
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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Re: [Wien] Optimization prior to applying HSE06

[shamik chakrabarti]

Dear Prof. Marks,

I am replying to all of your comments as below;


On Tue, 19 Oct 2021 at 12:50, Laurence Marks 
wrote:

> To what extent does the existing literature indicate that, for your
> compound, positions change with full hybrids?
>
  I have used HSE06 for a structure having experimental lattice parameters
& coordinates, however, it showed large forces > 200 mRy/au for some atoms.

>
> To what extent is it relevant for you to use a full hybrid? Of course in
> some cases they are bad!
>
 I have simulated redox potential with both GGA+U & HSE06 for an
experimental structure. With HSE06 we are getting redox potential close to
experimental values.

>
> To what extent do properties you might want to know (such as band gaps)
> depend upon minor lattice parameter changes?
>
My main concern is the redox potential which obviously depends on & can be
found accurately with groud state configuration

>
> How accurate is the experimental data you are comparing to?
>
There are several expt. literature which indicates the same expt. voltage
for the oxide material

>
> Have you searched the non-W2k literature?
>
Yes. In literature, it has been described that we can achieve accurate
redox potential by using HSE06. The link for the same is:
 https://journals.aps.org/prb/pdf/10.1103/PhysRevB.92.115118

>
> Have you searched the list?
> Yes, but have not get any useful information..
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Tue, Oct 19, 2021, 1:31 AM shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>
>>  As we know that atomic coordinates can not be
>> optimized using HSE06, *should we optimize cell shape & coordinates with
>> GGA, prior to applying HSE06 and then use HSE06 for further optimization of
>> lattice parameters?*
>>
>> Any response will be eagerly awaited.
>>
>> Thanks & Regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
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>> SEARCH the MAILING-LIST at:
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>>
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Optimization prior to applying HSE06

[Laurence Marks]

To what extent does the existing literature indicate that, for your
compound, positions change with full hybrids?

To what extent is it relevant for you to use a full hybrid? Of course in
some cases they are bad!

To what extent do properties you might want to know (such as band gaps)
depend upon minor lattice parameter changes?

How accurate is the experimental data you are comparing to?

Have you searched the non-W2k literature?

Have you searched the list?

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Tue, Oct 19, 2021, 1:31 AM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>  As we know that atomic coordinates can not be
> optimized using HSE06, *should we optimize cell shape & coordinates with
> GGA, prior to applying HSE06 and then use HSE06 for further optimization of
> lattice parameters?*
>
> Any response will be eagerly awaited.
>
> Thanks & Regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
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>
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[Wien] Optimization prior to applying HSE06

[shamik chakrabarti]

Dear Wien2k users,

 As we know that atomic coordinates can not be
optimized using HSE06, *should we optimize cell shape & coordinates with
GGA, prior to applying HSE06 and then use HSE06 for further optimization of
lattice parameters?*

Any response will be eagerly awaited.

Thanks & Regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] optimization - 2D materials

[Laurence Marks]

Obviously you cannot optimize "c", this is not meaningful. You will need to
vary a=b carefully by hand (not automated), use something like excel or
sheets to plot the energy and also varying the internal parameters (MSR1a
or perhaps PORT). Be careful in your choice of symmetry as some 2D
materials have rumples along c.

_
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 Mon, Oct 12, 2020, 08:34 Brik Hamida  wrote:

> Hi
>
> I m working on 2D material ( a=b and the vacuum is along z direction )
> Can you help me how I can optimize the structure?. I think  that is  not
> the same steps already used for  the bulk .thanks.
>
> best regards
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[Wien] optimization - 2D materials

[Brik Hamida]

Hi

I m working on 2D material ( a=b and the vacuum is along z direction )  Can
you help me how I can optimize the structure?. I think  that is  not the
same steps already used for  the bulk .thanks.

best regards
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Ramsewak Kashyap]

Dear sir,
Thank you very much for these nice suggestions. I will go through the
different .scf files and check the variation in EFG with their Parameters.

With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics




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On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap 
wrote:

> Dear sir,
> Thank you for drawing this origin shift to my attention. Regarding the
> First query, 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=7.804420 bohr ;   4.129921208 Ang
>   b=5.365367 bohr ;2.839229944 Ang
>   c=8.727774 bohr ;4.6185391018 Ang
>
>  TiNi_after_vol optimization :
> a = 7.884109 bohr ; 4.172090810 Ang
> b = 5.294220 bohr ;2.801580573 Ang
> c = 8.839241 bohr; 4.677524898 Ang
>
> 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??
>
> With regards,
> Ramsewak
> Applied Nuclear Physics Division
> Saha Institute of Nuclear Physics
>
>
>
> On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap 
> wrote:
>
>> Dear sir,
>> Thank you for providing the previous mail links having nice explanations.
>> I have found that the Fortran script "findMINcboa" for calculation of c/a
>> ratio has typographical error where volume is typed as ai*ai*ci instead of
>> ai*bi*ci.
>>
>> I have another query: For Monoclinic structure I am facing a problem
>> during initialization.
>> ---Initial structure
>> HfO2
>> P   LATTICE,NONEQUIV.ATOMS:  3 14_P21/c
>> MODE OF CALC=RELA unit=bohr
>>   9.672941  9.768561 10.009879 90.00 99.18 90.00
>> ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
>>   MULT= 4  ISPLIT= 8
>> ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
>> ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
>> ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
>> Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
>>   MULT= 4  ISPLIT= 8
>> ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
>> ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
>> ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
>> O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
>>   MULT= 4  ISPLIT= 8
>> ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
>> ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
>> ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
>> O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>0  NUMBER OF SYMMETRY OPERATIONS
>>
>> After accepting "Use struct-file generated by
>> sgroup?" 
>> HfO2
>>
>> P   LATTICE,NONEQUIV.ATOMS:  3 14 P21/c
>> MODE OF CALC=RELA unit=bohr
>>
>>  10.009879  9.672941  9.768561 90.00 90.00 99.18
>> ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
>>   MULT= 4  ISPLIT= 8
>>1: X=0.2926 Y=0.2236 Z=0.4598
>>1: X=0.7926 Y=0.2236 Z=0.0402
>>1: X=0.7074 Y=0.7764 Z=0.5402
>> Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
>>   MULT= 4  ISPLIT= 8
>>2: X=0.1562 Y=0.4291 Z=0.1681
>>2: X=0.6562 Y=0.4291 Z=0.3319
>>2: X=0.8438 Y=0.5709 Z=0.8319
>> O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 

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
--
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
Russia
---
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E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Ramsewak Kashyap]

Dear sir,
Thank you for drawing this origin shift to my attention. Regarding the
First query, 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=7.804420 bohr ;   4.129921208 Ang
  b=5.365367 bohr ;2.839229944 Ang
  c=8.727774 bohr ;4.6185391018 Ang

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

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??

With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics



On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap 
wrote:

> Dear sir,
> Thank you for providing the previous mail links having nice explanations.
> I have found that the Fortran script "findMINcboa" for calculation of c/a
> ratio has typographical error where volume is typed as ai*ai*ci instead of
> ai*bi*ci.
>
> I have another query: For Monoclinic structure I am facing a problem
> during initialization.
> ---Initial structure
> HfO2
> P   LATTICE,NONEQUIV.ATOMS:  3 14_P21/c
> MODE OF CALC=RELA unit=bohr
>   9.672941  9.768561 10.009879 90.00 99.18 90.00
> ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
>   MULT= 4  ISPLIT= 8
> ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
> ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
> ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
> Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
>   MULT= 4  ISPLIT= 8
> ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
> ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
> ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
> O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
>   MULT= 4  ISPLIT= 8
> ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
> ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
> ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
> O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>0  NUMBER OF SYMMETRY OPERATIONS
>
> After accepting "Use struct-file generated by
> sgroup?" 
> HfO2
>
> P   LATTICE,NONEQUIV.ATOMS:  3 14 P21/c
> MODE OF CALC=RELA unit=bohr
>
>  10.009879  9.672941  9.768561 90.00 90.00 99.18
> ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
>   MULT= 4  ISPLIT= 8
>1: X=0.2926 Y=0.2236 Z=0.4598
>1: X=0.7926 Y=0.2236 Z=0.0402
>1: X=0.7074 Y=0.7764 Z=0.5402
> Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
>   MULT= 4  ISPLIT= 8
>2: X=0.1562 Y=0.4291 Z=0.1681
>2: X=0.6562 Y=0.4291 Z=0.3319
>2: X=0.8438 Y=0.5709 Z=0.8319
> O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   3: X=0.4796 Y=0.9464 Z=0.2446
>   MULT= 4  ISPLIT= 8
>3: X=0.0204 Y=0.0536 Z=0.7446
>3: X=0.5204 Y=0.0536 Z=0.7554
>3: X=0.9796 Y=0.9464 Z=0.2554
> O 2NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>4  NUMBER OF SYMMETRY OPERATIONS
>
> Here the lattice parameters are changed in cyclic order but atomic
> positions are not. Should I have to accept the "Use struct-file generated
> by sgroup?" or not.
> I have read 

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
--
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
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Ramsewak Kashyap]

Dear sir,
Thank you for providing the previous mail links having nice explanations. I
have found that the Fortran script "findMINcboa" for calculation of c/a
ratio has typographical error where volume is typed as ai*ai*ci instead of
ai*bi*ci.

I have another query: For Monoclinic structure I am facing a problem during
initialization.
---Initial structure
HfO2
P   LATTICE,NONEQUIV.ATOMS:  3 14_P21/c
MODE OF CALC=RELA unit=bohr
  9.672941  9.768561 10.009879 90.00 99.18 90.00
ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
  MULT= 4  ISPLIT= 8
ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
  MULT= 4  ISPLIT= 8
ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS

After accepting "Use struct-file generated by
sgroup?" 
HfO2

P   LATTICE,NONEQUIV.ATOMS:  3 14 P21/c
MODE OF CALC=RELA unit=bohr

 10.009879  9.672941  9.768561 90.00 90.00 99.18
ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
  MULT= 4  ISPLIT= 8
   1: X=0.2926 Y=0.2236 Z=0.4598
   1: X=0.7926 Y=0.2236 Z=0.0402
   1: X=0.7074 Y=0.7764 Z=0.5402
Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
  MULT= 4  ISPLIT= 8
   2: X=0.1562 Y=0.4291 Z=0.1681
   2: X=0.6562 Y=0.4291 Z=0.3319
   2: X=0.8438 Y=0.5709 Z=0.8319
O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.4796 Y=0.9464 Z=0.2446
  MULT= 4  ISPLIT= 8
   3: X=0.0204 Y=0.0536 Z=0.7446
   3: X=0.5204 Y=0.0536 Z=0.7554
   3: X=0.9796 Y=0.9464 Z=0.2554
O 2NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   4  NUMBER OF SYMMETRY OPERATIONS

Here the lattice parameters are changed in cyclic order but atomic
positions are not. Should I have to accept the "Use struct-file generated
by sgroup?" or not.
I have read the previous answer of Peter sir,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11595.html
. I saw that it has "SPACE GROUP CONTAINS INVERSION" and I have to change
beta to gamma also. What should I do to get the correct atomic position
also??

With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics



On Thu, Sep 17, 2020 at 10:23 AM Gavin Abo  wrote:

> Suggested reading:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html
>
> On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote:
>
> Dear Wien2k team/users,
>
> Which method is best for optimizing orthorhombic structure:
> i) option (6) "Vary A,B,C (3-D case)" or
> ii) optimization by volume > then> b/a > then > c/a .
>
> and for monoclinic also,  is this method applicable or not? If not then which 
> one is most appropriate?
>
>
> With regards,
> Ramsewak
> Applied Nuclear Physics Division
> Saha Institute of Nuclear Physics
>
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> SEARCH the MAILING-LIST at:
> 

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

[Gavin Abo]

Suggested reading:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html

On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote:

Dear Wien2k team/users,
Which method is best for optimizing orthorhombic structure: i) option 
(6) "Vary A,B,C (3-D case)" or ii) optimization by volume > then> b/a 
> then > c/a . and for monoclinic also, is this method applicable or 
not? If not then which one is most appropriate?


With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
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[Wien] Optimization of orthorhombic and monoclinic structure.

[Ramsewak Kashyap]

Dear Wien2k team/users,

Which method is best for optimizing orthorhombic structure:
i) option (6) "Vary A,B,C (3-D case)" or
ii) optimization by volume > then> b/a > then > c/a .

and for monoclinic also,  is this method applicable or not? If not
then which one is most appropriate?


With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
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Re: [Wien] optimization vs experiment

[Gavin Abo]

Perhaps some else in the list has a more direct answer or knows of 
better literature containing information for answering your question.


However, you might have a look at the reading material below that might 
contain some information on experiment and calculation that possibly can 
help you to answer your question:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17075.html
https://doi.org/10.1103/PhysRevB.79.085104 (Calculation of the lattice 
constant of solids with semilocal functionals)

https://molmod.ugent.be/deltacodesdft
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14004.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19382.html
https://doi.org/10.3390/computation5040049
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/DFT%20and%20APW.pdf 
(slide 6)

http://susi.theochem.tuwien.ac.at/onlineworkshop/KS-DFT-LAPW.pdf (slide 35)
https://arxiv.org/abs/1208.2057v2
https://doi.org/10.1515/9783110433920-003 (DFT calculations of solids in 
the ground state)

https://doi.org/10.1016/S0022-4596(03)00213-5
http://susi.theochem.tuwien.ac.at/papers/index.html

On 8/6/2020 2:43 PM, tarek wrote:

Dear Wien2k users/team

When optimizing some structure I sometimes find an observable 
differences between my computations and the published results in 
literature


As I know DFT calculations are carried out for the ground state which 
should be different from experimental  conditions.


Therefore, should I accept the computational results at all or within 
some range???


Thanks a lot for your help

Yours

Dr. Tarek Hammad.

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[Wien] optimization vs experiment

[tarek]

Dear Wien2k users/team

When optimizing some structure I sometimes find an observable 
differences between my computations and the published results in 
literature


As I know DFT calculations are carried out for the ground state which 
should be different from experimental  conditions.


Therefore, should I accept the computational results at all or within 
some range???


Thanks a lot for your help

Yours

Dr. Tarek Hammad.

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[Wien] optimization reliability

[tarek]

Dear Wien2k users/team

When optimizing some structure I sometimes find an observable 
differences between my computations and the published results in 
literature


As I know DFT calculations are carried out for the ground state which 
should be different from experimental  conditions.


Therefore, should I accept the computational results at all or within 
some range???


Thanks a lot for your help

Yours

Dr. Tarek Hammad.


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Re: [Wien] optimization of pseudocubic structure

[chin Sabsu]

 Thank you Sir, I will try it!!
regards
Chin S.

On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard 
<fec...@uni-mainz.de> wrote:  
 
 If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you 
have to optimize as orthorhombic (etc.)

 or for whatever structure you mean with pseudocubic 

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 chin Sabsu 
[chinsa...@yahoo.in]
Gesendet: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure

Dear All,

Could you please tell me how to optimize pseudocubic structure in wien2k?
I looked over mailing list and the UG but I could not find any information.

regards

Chin S.
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Re: [Wien] optimization of pseudocubic structure

[Fecher, Gerhard]

If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have 
to optimize as orthorhombic (etc.)

 or for whatever structure you mean with pseudocubic 

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 chin Sabsu 
[chinsa...@yahoo.in]
Gesendet: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure

Dear All,

Could you please tell me how to optimize pseudocubic structure in wien2k?
I looked over mailing list and the UG but I could not find any information.

regards

Chin S.
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[Wien] optimization of pseudocubic structure

[chin Sabsu]

Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?I 
looked over mailing list and the UG but I could not find any information.
regards
Chin S.
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Re: [Wien] Optimization convergence for phonon calculations.

[chin Sabsu]

 
Dear Sir, I got the point about tolf. I am doing some test and will update by 
tomorrow in a fresh thread.I will see the mesh size issue again depending on 
NOE and will see how I could understand.
Regards
Chin


On Saturday 27 January 2018, 12:29:51 AM IST, Stefaan Cottenier 
<stefaan.cotten...@ugent.be> wrote:  
 
 #yiv8119306803 #yiv8119306803 -- _filtered #yiv8119306803 
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TOLF is needed only when you are creating your initial, entirely optimized cell 
that will be the start for your phonon calculations. It is not used during the 
force calculation in the distorted cells.
 
  
 
-fc 0.1 is used as a stopping criterium during one scf cycle: the scf cycle 
will stop when forces do not change any longer by more than 0.1.
 
  
 
-fc must be smaller than TOLF, rule of thumb 3-10 times smaller. Imagine the 
opposite, say -fc 1.0 and TOLF=0.1 : the scf-cycle will stop as soon as forces 
vary within 1.0 only, but the position optimization would stop only if forces 
are below 0.1. If that would happen, it would be by chance only.
 
  
 
About the counting in your distorted cells: do you report the total number of 
atoms, or the inequivalent number of atoms? For more unambiguous counting, it’s 
easier to count the number of electrons (NE in case.in2). Does it make more 
sense that way? If you have 2 times more electrons, the total number of 
k-points can be divided by 2 (e.g. from -numk 1000 to -numk 500), without 
having to care about divisions per axis.
 
  
 
Stefaan
 
  
 
  
 
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: vrijdag 26 januari 2018 17:11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
 
  
 
I would like to join this discussion and have two queries!

I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now 
I see the importance of TOLF factor.  Now I see that TOLF is defined in 
case.inM.

In UG, it is mentioned that "TOLF: force tolerance, geometry optimization will 
stop when all forces are  below TOLF."

In my case, TOLF value is 5 while - fc is 0.1 and total forces on the system is 
 "4.598435 mRy/bohr. So according to Peter's reply, this scf calculation is not 
good for phonon calculations and the forces must be small as much as we can get 
 (0.1mRy/bohr).


My question is can we use the same value for TOLF and  -fc? i.e. 0.1 .
 
I have an additional question regarding a number of k-points:
 
  
 
The pristine unit cell (225 SG has 3 non-equivalent atoms). Its P-cell is 
having 12 non-equivalent atoms. 
 
If I create the distorted structure for Phonopy by 1x1x1 cell then the atoms 
become 16, 15, 28 and 28 with no change in lattice dimension.
 
  
 
When I create the distorted structure for by 2x2x2 cell then the atoms become 
96, 72, 184 and 184 nonequivalent atoms in four *struct_00* files and lattice 
parameters are doubled which is obviously should be!
 
  
 
I know the basic relation between cell dimension and mesh size, nxnxn supercell 
Kx/n, Ky/n, Kz/n mesh size, but here I stuck and not able to pick to suitable 
mesh size which reduces my computational power.
 
  
 
In my bulk optimization, I used 12 12 12 mesh (for 3 non-equivalent atoms and 
total 9 atoms in 225 SG cell).
 
  
 
According to your expertise what should be the mesh size for the structure 
created by 1x1x1 supercell (four distorted structures with 16, 15, 28 and 28  
atoms)?
 
  
 
What should be the mesh size for the cases (from 2x22x2 supercell) with atoms 
96, 72, 184 and 184?
 
  
 
Why I asked this question on mesh size is: because with 6x6x6 mesh size and 
RKmax 6 one scf cycle is not completed even after two hrs on 8 cores (for a 
single case).
 
  
 
Hope, I explained my query nicely!
 
  
 

Regards

Chin S.


On Friday 26 January 2018, 8:55:18 PM IST, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:

Re: [Wien] Optimization convergence for phonon calculations.

[Stefaan Cottenier]

TOLF is needed only when you are creating your initial, entirely optimized cell 
that will be the start for your phonon calculations. It is not used during the 
force calculation in the distorted cells.

-fc 0.1 is used as a stopping criterium during one scf cycle: the scf cycle 
will stop when forces do not change any longer by more than 0.1.

-fc must be smaller than TOLF, rule of thumb 3-10 times smaller. Imagine the 
opposite, say -fc 1.0 and TOLF=0.1 : the scf-cycle will stop as soon as forces 
vary within 1.0 only, but the position optimization would stop only if forces 
are below 0.1. If that would happen, it would be by chance only.

About the counting in your distorted cells: do you report the total number of 
atoms, or the inequivalent number of atoms? For more unambiguous counting, it’s 
easier to count the number of electrons (NE in case.in2). Does it make more 
sense that way? If you have 2 times more electrons, the total number of 
k-points can be divided by 2 (e.g. from -numk 1000 to -numk 500), without 
having to care about divisions per axis.

Stefaan


Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens chin Sabsu
Verzonden: vrijdag 26 januari 2018 17:11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.

I would like to join this discussion and have two queries!

I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now 
I see the importance of TOLF factor.  Now I see that TOLF is defined in 
case.inM.

In UG, it is mentioned that "TOLF: force tolerance, geometry optimization will 
stop when all forces are  below TOLF."

In my case, TOLF value is 5 while - fc is 0.1 and total forces on the system is 
 "4.598435 mRy/bohr. So according to Peter's reply, this scf calculation is not 
good for phonon calculations and the forces must be small as much as we can get 
 (0.1mRy/bohr).


My question is can we use the same value for TOLF and  -fc? i.e. 0.1 .
I have an additional question regarding a number of k-points:

The pristine unit cell (225 SG has 3 non-equivalent atoms). Its P-cell is 
having 12 non-equivalent atoms.
If I create the distorted structure for Phonopy by 1x1x1 cell then the atoms 
become 16, 15, 28 and 28 with no change in lattice dimension.

When I create the distorted structure for by 2x2x2 cell then the atoms become 
96, 72, 184 and 184 nonequivalent atoms in four *struct_00* files and lattice 
parameters are doubled which is obviously should be!

I know the basic relation between cell dimension and mesh size, nxnxn supercell 
Kx/n, Ky/n, Kz/n mesh size, but here I stuck and not able to pick to suitable 
mesh size which reduces my computational power.

In my bulk optimization, I used 12 12 12 mesh (for 3 non-equivalent atoms and 
total 9 atoms in 225 SG cell).

According to your expertise what should be the mesh size for the structure 
created by 1x1x1 supercell (four distorted structures with 16, 15, 28 and 28  
atoms)?

What should be the mesh size for the cases (from 2x22x2 supercell) with atoms 
96, 72, 184 and 184?

Why I asked this question on mesh size is: because with 6x6x6 mesh size and 
RKmax 6 one scf cycle is not completed even after two hrs on 8 cores (for a 
single case).

Hope, I explained my query nicely!


Regards

Chin S.


On Friday 26 January 2018, 8:55:18 PM IST, Peter Blaha 
<pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>> wrote:



Yes, of course for phonon calculations you have first to optimize the
structure. And for that, TOLF should be reduced, because for phonons you
should start with a structure which has "zero" (typically 0.1 to 0.01)
forces.
tolf tells the code when to stop moving atoms.
-fc xx  tells the code to stop the scf when forces are converged to xx mRy.


On 01/26/2018 02:30 PM, Luis Ogando wrote:
> Dear Wien2k community,
>
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Re: [Wien] Optimization convergence for phonon calculations.

[Luis Ogando]

Dear Prof. Blaha,

   Thank you very much!
   Luis

Em 26/01/2018 13:25, "Peter Blaha"  escreveu:

> Yes, of course for phonon calculations you have first to optimize the
> structure. And for that, TOLF should be reduced, because for phonons you
> should start with a structure which has "zero" (typically 0.1 to 0.01)
> forces.
> tolf tells the code when to stop moving atoms.
> -fc xx  tells the code to stop the scf when forces are converged to xx mRy.
>
>
> On 01/26/2018 02:30 PM, Luis Ogando wrote:
>
>> Dear Wien2k community,
>>
>> I would like to calculate phonon dispersion in a wurtzite system.
>> What convergence values (-ec , -cc and -fc) do you suggest to perform the
>> structure optimization before the forces calculation in the distorted cells
>> ? And for these forces calculation ?
>>
>> Just a curiosity, when optimizing internal parameters with MSR1a,
>> does "tolf" (case.inM) have any effect ?
>> All the best,
>>  Luis
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@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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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Optimization convergence for phonon calculations.

[chin Sabsu]

I would like to join this discussion and have two queries!

I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now 
I see the importance of TOLF factor.  Now I see that TOLF is defined in 
case.inM.

In UG, it is mentioned that "TOLF: force tolerance, geometry optimization will 
stop when all forces are  below TOLF."

In my case, TOLF value is 5 while - fc is 0.1 and total forces on the system is 
 "4.598435 mRy/bohr. So according to Peter's reply, this scf calculation is not 
good for phonon calculations and the forces must be small as much as we can get 
 (0.1mRy/bohr).


My question is can we use the same value for TOLF and  -fc? i.e. 0.1 .

I have an additional question regarding a number of k-points:
The pristine unit cell (225 SG has 3 non-equivalent atoms). Its P-cell is 
having 12 non-equivalent atoms.  

If I create the distorted structure for Phonopy by 1x1x1 cell then the atoms 
become 16, 15, 28 and 28 with no change in lattice dimension.
When I create the distorted structure for by 2x2x2 cell then the atoms become 
96, 72, 184 and 184 nonequivalent atoms in four *struct_00* files and lattice 
parameters are doubled which is obviously should be!

I know the basic relation between cell dimension and mesh size, nxnxn supercell 
Kx/n, Ky/n, Kz/n mesh size, but here I stuck and not able to pick to suitable 
mesh size which reduces my computational power.
In my bulk optimization, I used 12 12 12 mesh (for 3 non-equivalent atoms and 
total 9 atoms in 225 SG cell).
According to your expertise what should be the mesh size for the structure 
created by 1x1x1 supercell (four distorted structures with 16, 15, 28 and 28  
atoms)?
What should be the mesh size for the cases (from 2x22x2 supercell) with atoms 
96, 72, 184 and 184?
Why I asked this question on mesh size is: because with 6x6x6 mesh size and 
RKmax 6 one scf cycle is not completed even after two hrs on 8 cores (for a 
single case).

Hope, I explained my query nicely!
 
Regards

Chin S.


On Friday 26 January 2018, 8:55:18 PM IST, Peter Blaha 
 wrote: 



Yes, of course for phonon calculations you have first to optimize the 
structure. And for that, TOLF should be reduced, because for phonons you 
should start with a structure which has "zero" (typically 0.1 to 0.01) 
forces.
tolf tells the code when to stop moving atoms.
-fc xx  tells the code to stop the scf when forces are converged to xx mRy.


On 01/26/2018 02:30 PM, Luis Ogando wrote:
> Dear Wien2k community,
> 
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Re: [Wien] Optimization convergence for phonon calculations.

[Peter Blaha]

Yes, of course for phonon calculations you have first to optimize the 
structure. And for that, TOLF should be reduced, because for phonons you 
should start with a structure which has "zero" (typically 0.1 to 0.01) 
forces.

tolf tells the code when to stop moving atoms.
-fc xx  tells the code to stop the scf when forces are converged to xx mRy.


On 01/26/2018 02:30 PM, Luis Ogando wrote:

Dear Wien2k community,

    I would like to calculate phonon dispersion in a wurtzite system. 
What convergence values (-ec , -cc and -fc) do you suggest to perform 
the structure optimization before the forces calculation in the 
distorted cells ? And for these forces calculation ?


    Just a curiosity, when optimizing internal parameters with MSR1a, 
does "tolf" (case.inM) have any effect ?

    All the best,
                 Luis



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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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[Wien] Optimization convergence for phonon calculations.

[Luis Ogando]

Dear Wien2k community,

   I would like to calculate phonon dispersion in a wurtzite system. What
convergence values (-ec , -cc and -fc) do you suggest to perform the
structure optimization before the forces calculation in the distorted cells
? And for these forces calculation ?

   Just a curiosity, when optimizing internal parameters with MSR1a, does
"tolf" (case.inM) have any effect ?
   All the best,
Luis
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Re: [Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear Prof. Tomas,

Yes, it might be a problem of misplaced of all three scripts.
Not its running for scf and each scf cycle is running triply.


A new issue what I observed is (before scf starts):




*mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or
directoryBefore running cellShapeOrtho hiddenBox now contains: : No such
file or directory*


I sent the initialized tar file in your personal account (as here it cannot
be sent).



Thank you very much.


Bhamu




On Fri, Oct 20, 2017 at 2:54 PM, Tomas Kana  wrote:

> Dear Bhamu,
> It seems to me from the error messages that
> you might not place the scripts volumeOrtho and
> cellShapeOrtho into the case directory. I see nowhere
> the name of your case in the messages. Or is the name
> of your directory OrthoOpt? Than you should have inside the
> files OrthoOpt.struct and so on ...
> Could you please send me your pre-initialized case directory
> in a .tar archive (.tar.gz)? I try it.
> Yes, you are right, you do not have to modify the file
> compute.job, in default the scripts together use 3 x 5 = 15 processors.
> Tomas
>
> Thank you very much Prof. Tomas for letting me the nice tool.
> I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in
> a pre-initialized case directory on a i3 Laptop with Wien2k_17.1.
>
> It showed me several errors on screen (just copying few error messages
> while the optimization process is still running):
>
> --
>  beforeCompass N says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position NE is A = 33.0   B = 0.5
> energy NE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass NE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position E is A = 33.0   B = 0.0
> energy E is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass E says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position SE is A = 33.0   B = -0.5
> energy SE is
>
> parent directory:
> /home/bhamu/wien_work/palmexOrthOptA1.00
> beforeCompass SE says it will be computed soon
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position S is A = 32.5   B = -0.5
> energy S is
>
> beforeCompass S says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position SW is A = 32.0   B = -0.5
> energy SW is
>
> beforeCompass SW says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> position W is A = 32.0   B = 0.0
> energy W is
>
> beforeCompass W says it has been  already computed
> rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
> No such file or directory
> in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
> position NW is A = 32.0   B = 0.5
> energy in SE :
>
> stop error
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
> energy in E :
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
> energy in SE :
>
> stop error
> cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
> energy in NE :
>
> --
> In addition to above, it is mentioned in "compute.job"  that the script
> will use 15 core by default. with below statements:
>
>  # If you want some more parallelization then mind that the number of
>  # processors increases as 15, 30, 45, 60 and so on
> #cat   .machines   +
> #1:${HOSTNAME}:1
> #+ # The + sign must be at the very beginning of the line
>
>
> So does it mean that we do not need to modify anything if we want to use
> only 15 cores in main cluster job file provided that the core must be
> greater then 15 in cluster job file?
>
> Suppose in my cluster job file I specify 16 cores and then the "source
> volumeOrtho" should use 15 cores. Is it?
>
> What about if we use 30 cores? how to change above lines in "compute.job"
> to use 30 cores?
>
> Kind regards
> Bhamu
>
> Dear Bhamu,
> There is an alternative way. You may use the
> OrthoOpt package available at
> http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
> It proceeds in a similar way Stefaan has suggested in previous
> mail copied below. It first fixes the volume and finds
> a 

Re: [Wien] optimization of an orthorhombic cell

[Tomas Kana]

Dear Bhamu,
It seems to me from the error messages that 
you might not place the scripts volumeOrtho and 
cellShapeOrtho into the case directory. I see nowhere 
the name of your case in the messages. Or is the name 
of your directory OrthoOpt? Than you should have inside the 
files OrthoOpt.struct and so on ...
Could you please send me your pre-initialized case directory
in a .tar archive (.tar.gz)? I try it. 
Yes, you are right, you do not have to modify the file 
compute.job, in default the scripts together use 3 x 5 = 15 processors.  
Tomas 

Thank you very much Prof. Tomas for letting me the nice tool.
I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in a 
pre-initialized case directory on a i3 Laptop with Wien2k_17.1.  

It showed me several errors on screen (just copying few error messages while 
the optimization process is still running):

--
 beforeCompass N says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position NE is A = 33.0   B = 0.5 
energy NE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass NE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position E is A = 33.0   B = 0.0 
energy E is 

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass E says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position SE is A = 33.0   B = -0.5 
energy SE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass SE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position S is A = 32.5   B = -0.5 
energy S is 

beforeCompass S says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt 
position SW is A = 32.0   B = -0.5 
energy SW is 

beforeCompass SW says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
position W is A = 32.0   B = 0.0 
energy W is  

beforeCompass W says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No 
such file or directory
in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
position NW is A = 32.0   B = 0.5 
energy in SE :  

stop error

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
energy in E :  

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
energy in SE :  

stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
energy in NE :  

--
In addition to above, it is mentioned in "compute.job"  that the script will 
use 15 core by default. with below statements:

 # If you want some more parallelization then mind that the number of 
 # processors increases as 15, 30, 45, 60 and so on 
#cat   .machines   +
#1:${HOSTNAME}:1
#+ # The + sign must be at the very beginning of the line


So does it mean that we do not need to modify anything if we want to use only 
15 cores in main cluster job file provided that the core must be greater then 
15 in cluster job file? 

Suppose in my cluster job file I specify 16 cores and then the "source 
volumeOrtho" should use 15 cores. Is it?

What about if we use 30 cores? how to change above lines in "compute.job" to 
use 30 cores?  

Kind regards
Bhamu

Dear Bhamu,
There is an alternative way. You may use the
OrthoOpt package available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
It proceeds in a similar way Stefaan has suggested in previous
mail copied below. It first fixes the volume and finds
a minimum energy depending on two variables: c/a and b/a.
Then, it moves to the next volume and so on until it reaches
minimum volume.
HTH
Tomas



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Re: [Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Thank you very much Prof. Tomas for letting me the nice tool.

I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in a
pre-initialized case directory on a i3 Laptop with Wien2k_17.1.
It showed me several errors on screen (just copying few error messages
while the optimization process is still running):

--
 beforeCompass N says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
position NE is A = 33.0   B = 0.5
energy NE is

parent directory:
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass NE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
position E is A = 33.0   B = 0.0
energy E is

parent directory:
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass E says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
position SE is A = 33.0   B = -0.5
energy SE is

parent directory:
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass SE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
position S is A = 32.5   B = -0.5
energy S is

beforeCompass S says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory

>   stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
position SW is A = 32.0   B = -0.5
energy SW is

beforeCompass SW says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
position W is A = 32.0   B = 0.0
energy W is

beforeCompass W says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*':
No such file or directory
in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
position NW is A = 32.0   B = 0.5
energy in SE :

>   stop error






>   stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
energy in E :

>   stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
energy in SE :

>   stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
energy in NE :

--


In addition to above, it is mentioned in "compute.job"  that the script
will use 15 core by default. with below statements:

 # If you want some more parallelization then mind that the number of
 # processors increases as 15, 30, 45, 60 and so on
#cat > .machines <<+
#1:${HOSTNAME}:1
#+ # The + sign must be at the very beginning of the line



So does it mean that we do not need to modify anything if we want to use
only 15 cores in main cluster job file provided that the core must be
greater then 15 in cluster job file?

Suppose in my cluster job file I specify 16 cores and then the "source
volumeOrtho" should use 15 cores. Is it?

What about if we use 30 cores? how to change above lines in "compute.job"
to use 30 cores?


Kind regards
Bhamu




On Wed, Oct 18, 2017 at 2:11 PM, Tomas Kana <k...@seznam.cz> wrote:

> Dear Bhamu,
> There is an alternative way. You may use the
> OrthoOpt package available at
> http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
> It proceeds in a similar way Stefaan has suggested in previous
> mail copied below. It first fixes the volume and finds
> a minimum energy depending on two variables: c/a and b/a.
> Then, it moves to the next volume and so on until it reaches
> minimum volume.
> HTH
> Tomas
>
> No, not really. You have three (unit cell) degrees of freedom: E(a,b,c).
> Or similarly E(V, b/a, c/a)   (with V=a*b*c). The different options in
> optimize_lapw give you a series of unit cells with either different values
> of V (and b/a and c/a constant), different values of b/a (and V and c/a
> constant) and different values of c/a (and V and b/a constant). These are
> three slices through the energy landscape. By finding the energy minimum
> along one slice, fix it, then go on with the next slice, etc. … you can
> gradually approach the absolute energy minimum. It might take several
> iterations through this scheme if your starting cell is far away from the
> minimum. Best is to start first with the degree of freedom that affects
> energy most (usually the volume).
>
>
>
> Stefaan
>
> Předmět: Re: [Wien] optimization of an orthorhombic cell
> Dear List,
> Could you please help me to

Re: [Wien] optimization of an orthorhombic cell

[Tomas Kana]

Dear Bhamu,
There is an alternative way. You may use the 
OrthoOpt package available at 
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
It proceeds in a similar way Stefaan has suggested in previous 
mail copied below. It first fixes the volume and finds 
a minimum energy depending on two variables: c/a and b/a. 
Then, it moves to the next volume and so on until it reaches
minimum volume. 
HTH 
Tomas 

No, not really. You have three (unit cell) degrees of freedom: E(a,b,c). Or 
similarly E(V, b/a, c/a)   (with V=a*b*c). The different options in 
optimize_lapw give you a series of unit cells with either different values of V 
(and b/a and c/a constant), different values of b/a (and V and c/a constant) 
and different values of c/a (and V and b/a constant). These are three slices 
through the energy landscape. By finding the energy minimum along one slice, 
fix it, then go on with the next slice, etc. … you can gradually approach the 
absolute energy minimum. It might take several iterations through this scheme 
if your starting cell is far away from the minimum. Best is to start first with 
the degree of freedom that affects energy most (usually the volume).

 

Stefaan

Předmět: Re: [Wien] optimization of an orthorhombic cell
Dear List,
Could you please help me to get optimize lattice 
parameters from the procedure that I followed as 
mentioned below:
The procedure is a four-step task what I am following:
The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431   
  vol 6785.64777697697 bohr^3.
1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
getting below optimized data: 
 ==
Lowest point on X-axis is =  -1.615800
Minimum value of B/A is = 1.455755
Minimum value of ENE is =   -339059.104498 Ry
 ==
Value of A is = 16.85428 bohr  ;8.91890 Ang
Value of B is = 24.53569 bohr  ;   12.98373 Ang
Value of C is = 16.40929 bohr  ;8.68342 Ang
 ==
Initial value of  B/A is =  1.479663
Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
2.  Volume optimization using option 1 in "x optimize" and then calculating new 
volume from eplot option.
Query: Step two is giving optimized volume but I do not know how to calculate 
lattices parameters from a single volume
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh 
lattice)"?
The original cell volume and lattice parameters are mentioned at the beginning.
and the new volume from step two is: 6815.3427 bohr^3
The above same query is for the remaining process:
3. optimization of C/A 
4. optimization of V.
*5 At the final step I will do structural 
relaxation (min_.).
Could you please advice me how to proceed?
Kind regards,
Bhamu
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Re: [Wien] Optimization of monoclinic structure

[Tomas Kana]

Thanks Gavin for reply.
 I just add that OrthoOpt fixes  the volume and 
relaxes simultaneously c/a and b/a ratio of lattice 
parameters using several times x optimize and searching 
the best combination of c/a and b/a. 
Then it moves on for next volume and so on.
It does not change the angles of the lattice.
Tomas 

Předmět: Re: [Wien] Optimization of monoclinic structure

I don't remember.  Probably all parameters are fixed except for one of 
them, then this is repeated separately for each parameter:

A, B, C fixed with changing GAMMA value, then
A, B, GAMMA fixed with changing C value, then
...
B, C, GAMMA fixed with changing A value

"x optimize" or OrthoOpt probably automatically set up the set of 
calculations in this way in a job script like optimize.job and then the 
job script is used to run all the calculations [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16418.html 
].

 From the sounds of it, you are setting up each calculation by hand 
instead of using one of the above scripts/programs to help with that.

For monoclinic optimization, make sure the monoclinic angle (i.e., the 
one angle that is not equal to 90) is set as gamma.  As maybe this could 
cause the "SELECT" error due a symmetry break [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html 
].

The "SELECT" error could also be caused by other things.  See the "NO 
ENERGY LIMITS FOUND IN SELECT" on page 231 under section "12 Trouble 
shooting" in the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], 
where is says:

"Usually this happens when your input is not ok, or for very ill 
conditioned problems (very rare), or more likely, when “Ghostbands” 
appeared (or some states were missing) because of bad energy parameters 
in case.in1."

input is not ok =  In an optimization, you are distorting the structure 
(changing the lattice parameters).  It is probably straightforward that 
if you distort a structure too much (% change is too large)  while you 
are doing this, you could possible generate a bad case.struct file.

As the above sentence also says, it could be caused by ghost bands. To 
help with that, there is section "12.1 Ghost bands" starting on page 232 
in the WIEN2k usersguide.

A related error might be the QTL-B error.  Refer to the links found in 
the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12625.html

On 10/15/2017 8:26 PM, Shalika R. Bhandari wrote:
  Dear all, Thank you for your suggestions .
   Now I have a bit confusion like while optimizing monoclinic structure 
  does A, B,C,and GAMMA changes at the same time or we need to do them 
  separately?
  Also while running optimization, after first cycle it shows ERROR and 
  stops running. LIKE THIS..
  46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w
  1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w
  clmextrapol_lapw has generated a new RELAX.clmdn
  hup: Command not found.
  changing RELAX.in2c
  changing RELAX.in2_ls
  changing RELAX.in2_st
  changing RELAX.in2_sy
   LAPW0 END
  SELECT - Error
 
  stop error
  ERROR status in RELAX_mon1.00
 
  I Want some more suggestions to resolve this problem sir.
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Re: [Wien] Optimization of monoclinic structure

[Gavin Abo]

I don't remember.  Probably all parameters are fixed except for one of 
them, then this is repeated separately for each parameter:


A, B, C fixed with changing GAMMA value, then
A, B, GAMMA fixed with changing C value, then
...
B, C, GAMMA fixed with changing A value

"x optimize" or OrthoOpt probably automatically set up the set of 
calculations in this way in a job script like optimize.job and then the 
job script is used to run all the calculations [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16418.html 
].


From the sounds of it, you are setting up each calculation by hand 
instead of using one of the above scripts/programs to help with that.


For monoclinic optimization, make sure the monoclinic angle (i.e., the 
one angle that is not equal to 90) is set as gamma.  As maybe this could 
cause the "SELECT" error due a symmetry break [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html 
].


The "SELECT" error could also be caused by other things.  See the "NO 
ENERGY LIMITS FOUND IN SELECT" on page 231 under section "12 Trouble 
shooting" in the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], 
where is says:


"Usually this happens when your input is not ok, or for very ill 
conditioned problems (very rare), or more likely, when “Ghostbands” 
appeared (or some states were missing) because of bad energy parameters 
in case.in1."


input is not ok => In an optimization, you are distorting the structure 
(changing the lattice parameters).  It is probably straightforward that 
if you distort a structure too much (% change is too large)  while you 
are doing this, you could possible generate a bad case.struct file.


As the above sentence also says, it could be caused by ghost bands. To 
help with that, there is section "12.1 Ghost bands" starting on page 232 
in the WIEN2k usersguide.


A related error might be the QTL-B error.  Refer to the links found in 
the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12625.html

On 10/15/2017 8:26 PM, Shalika R. Bhandari wrote:

Dear all, Thank you for your suggestions .
 Now I have a bit confusion like while optimizing monoclinic structure 
does A, B,C,and GAMMA changes at the same time or we need to do them 
separately?
Also while running optimization, after first cycle it shows ERROR and 
stops running. LIKE THIS..

46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w
1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w
clmextrapol_lapw has generated a new RELAX.clmdn
hup: Command not found.
changing RELAX.in2c
changing RELAX.in2_ls
changing RELAX.in2_st
changing RELAX.in2_sy
 LAPW0 END
SELECT - Error

>   stop error
ERROR status in RELAX_mon1.00

I Want some more suggestions to resolve this problem sir.

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[Wien] Optimization of monoclinic structure

[Shalika R. Bhandari]

Dear all, Thank you for your suggestions .
 Now I have a bit confusion like while optimizing monoclinic structure does
A, B,C,and GAMMA changes at the same time or we need to do them separately?
Also while running optimization, after first cycle it shows ERROR and stops
running. LIKE THIS..
46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w
1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w
clmextrapol_lapw has generated a new RELAX.clmdn
hup: Command not found.
changing RELAX.in2c
changing RELAX.in2_ls
changing RELAX.in2_st
changing RELAX.in2_sy
 LAPW0 END
SELECT - Error

>   stop error
ERROR status in RELAX_mon1.00

I Want some more suggestions to resolve this problem sir.
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Re: [Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear Prof. Gerhard and Stefaan,

As the system is complex so to save my wall time, I need a confirmation
what I am following.

In a fresh calculation, after a structure relaxation, I have done   C/A
optimization [VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh
lattice)].

The new optimization values are given below.  It gives

Minimum value of C/A is = 0.983596

so this means that (C/A)_new =983596 (say "X")


C_new=(X)*(A_new).#A_new is taken from below set of data.


Should I go this way or A should be the old one?




Now update this C_new in struct file and then go for B/A optimization.
followed by volume optimization to get optimised A.





Minimum value of C/A is = 0.983596 >>>
minmum value of C/A
Minimum value of ENE is =   -339059.101281 Ry
==
Value of A is = 14.66061 bohr  ;7.75806
Ang   >> A_new
Value of B is = 21.69275 bohr  ;   11.47931 Ang
Value of C is = 14.42012 bohr  ;7.63080 Ang
 ==
Initial value of  C/A is =  0.973598
Conv. Unit Cell Vol =  4586.0140 bohr^3 ;   679.5773  Ang^3
 ==




Regards

Bhamu


On Fri, Oct 13, 2017 at 5:40 PM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:

> No, not really. You have three (unit cell) degrees of freedom: E(a,b,c).
> Or similarly E(V, b/a, c/a)   (with V=a*b*c). The different options in
> optimize_lapw give you a series of unit cells with either different values
> of V (and b/a and c/a constant), different values of b/a (and V and c/a
> constant) and different values of c/a (and V and b/a constant). These are
> three slices through the energy landscape. By finding the energy minimum
> along one slice, fix it, then go on with the next slice, etc. … you can
> gradually approach the absolute energy minimum. It might take several
> iterations through this scheme if your starting cell is far away from the
> minimum. Best is to start first with the degree of freedom that affects
> energy most (usually the volume).
>
>
>
> Stefaan
>
>
>
>
>
> *Van:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens *Dr.
> K. C. Bhamu
> *Verzonden:* vrijdag 13 oktober 2017 14:04
> *Aan:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell
>
>
>
> Thank you very much for a hint.
>
> I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and
> B/A (orthorh lattice)"  are well optimised then why I do need to optimise
> all of them again.
>
> Now I see, B/A scaling will give us optimised b, then C/A scaling will
> give us optimised C and finally optimised v(=a*b*c) will give us optimised
> "a".
>
> Using optimised a,b,c structure relaxation will be done.
>
>
>
>
>
> I should be fine to optimised an orthorhombic cell.   Is it?
>
>
>
>
>
>
>
>
> Regards
>
> Bhamu
>
>
>
> On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard <fec...@uni-mainz.de>
> wrote:
>
> you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
> so what is the problem ?
>
> 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 Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
>
> Dear List,
>
>
> Could you please help me to get optimize lattice parameters from the
> procedure that I followed as mentioned below:
>
>
>
> The procedure is a four-step task what I am following:
>
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431  >> vol 6785.64777697697 bohr^3.
>
>
> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>
> getting below optimized data:
>  ==
> Lowest point on X-axis is =  -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is =   -339059.104498 Ry
>  

Re: [Wien] optimization of an orthorhombic cell

[Stefaan Cottenier]

No, not really. You have three (unit cell) degrees of freedom: E(a,b,c). Or 
similarly E(V, b/a, c/a)   (with V=a*b*c). The different options in 
optimize_lapw give you a series of unit cells with either different values of V 
(and b/a and c/a constant), different values of b/a (and V and c/a constant) 
and different values of c/a (and V and b/a constant). These are three slices 
through the energy landscape. By finding the energy minimum along one slice, 
fix it, then go on with the next slice, etc. … you can gradually approach the 
absolute energy minimum. It might take several iterations through this scheme 
if your starting cell is far away from the minimum. Best is to start first with 
the degree of freedom that affects energy most (usually the volume).

Stefaan


Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens Dr. K. C. 
Bhamu
Verzonden: vrijdag 13 oktober 2017 14:04
Aan: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] optimization of an orthorhombic cell

Thank you very much for a hint.
I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A 
(orthorh lattice)"  are well optimised then why I do need to optimise all of 
them again.

Now I see, B/A scaling will give us optimised b, then C/A scaling will give us 
optimised C and finally optimised v(=a*b*c) will give us optimised "a".
Using optimised a,b,c structure relaxation will be done.


I should be fine to optimised an orthorhombic cell.   Is it?




Regards
Bhamu

On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
so what is the problem ?

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Dr. K. C. Bhamu 
[kcbham...@gmail.com<mailto:kcbham...@gmail.com>]
Gesendet: Freitag, 13. Oktober 2017 00:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] optimization of an orthorhombic cell

Dear List,


Could you please help me to get optimize lattice parameters from the procedure 
that I followed as mentioned below:



The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431  
>> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
 ==
Lowest point on X-axis is =  -1.615800
Minimum value of B/A is = 1.455755
Minimum value of ENE is =   -339059.104498 Ry
 ==
Value of A is = 16.85428 bohr  ;8.91890 Ang
Value of B is = 24.53569 bohr  ;   12.98373 Ang
Value of C is = 16.40929 bohr  ;8.68342 Ang
 ==
Initial value of  B/A is =  1.479663
Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^


2.  Volume optimization using option 1 in "x optimize" and then calculating new 
volume from eplot option.


Query: Step two is giving optimized volume but I do not know how to calculate 
lattices parameters from a single volume
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh 
lattice)"?


The original cell volume and lattice parameters are mentioned at the beginning.

and the new volume from step two is: 6815.3427 bohr^3



The above same query is for the remaining process:

3. optimization of C/A

4. optimization of V.


*5 At the final step I will do structural relaxation (min_.).


Could you please advice me how to proceed?



Kind regards,
Bhamu





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Re: [Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Thank you very much for a hint.

I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and
B/A (orthorh lattice)"  are well optimised then why I do need to optimise
all of them again.


Now I see, B/A scaling will give us optimised b, then C/A scaling will give
us optimised C and finally optimised v(=a*b*c) will give us optimised "a".
Using optimised a,b,c structure relaxation will be done.


I should be fine to optimised an orthorhombic cell.   Is it?




Regards
Bhamu

On Fri, Oct 13, 2017 at 11:18 AM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

> you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
> so what is the problem ?
>
> 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 Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
>
> Dear List,
>
>
> Could you please help me to get optimize lattice parameters from the
> procedure that I followed as mentioned below:
>
>
>
> The procedure is a four-step task what I am following:
>
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431  >> vol 6785.64777697697 bohr^3.
>
>
> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>
> getting below optimized data:
>  ==
> Lowest point on X-axis is =  -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is =   -339059.104498 Ry
>  ==
> Value of A is = 16.85428 bohr  ;8.91890 Ang
> Value of B is = 24.53569 bohr  ;   12.98373 Ang
> Value of C is = 16.40929 bohr  ;8.68342 Ang
>  ==
> Initial value of  B/A is =  1.479663
> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
>
>
> 2.  Volume optimization using option 1 in "x optimize" and then
> calculating new volume from eplot option.
>
>
> Query: Step two is giving optimized volume but I do not know how to
> calculate lattices parameters from a single volume
> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
> (orthorh lattice)"?
>
>
> The original cell volume and lattice parameters are mentioned at the
> beginning.
>
> and the new volume from step two is: 6815.3427 bohr^3
>
>
>
> The above same query is for the remaining process:
>
> 3. optimization of C/A
>
> 4. optimization of V.
>
>
> *5 At the final step I will do structural relaxation (min_.).
>
>
> Could you please advice me how to proceed?
>
>
>
> Kind regards,
> Bhamu
>
>
>
>
>
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Re: [Wien] optimization of an orthorhombic cell

[Fecher, Gerhard]

you have three quantities V=a*b*c, b=a*(b/a) and c=a*(c/a)
so what is the problem ?

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 Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Freitag, 13. Oktober 2017 00:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] optimization of an orthorhombic cell

Dear List,


Could you please help me to get optimize lattice parameters from the procedure 
that I followed as mentioned below:



The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600, 16.320431  
>> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
 ==
Lowest point on X-axis is =  -1.615800
Minimum value of B/A is = 1.455755
Minimum value of ENE is =   -339059.104498 Ry
 ==
Value of A is = 16.85428 bohr  ;8.91890 Ang
Value of B is = 24.53569 bohr  ;   12.98373 Ang
Value of C is = 16.40929 bohr  ;8.68342 Ang
 ==
Initial value of  B/A is =  1.479663
Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^


2.  Volume optimization using option 1 in "x optimize" and then calculating new 
volume from eplot option.


Query: Step two is giving optimized volume but I do not know how to calculate 
lattices parameters from a single volume
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh 
lattice)"?


The original cell volume and lattice parameters are mentioned at the beginning.

and the new volume from step two is: 6815.3427 bohr^3



The above same query is for the remaining process:

3. optimization of C/A

4. optimization of V.


*5 At the final step I will do structural relaxation (min_.).


Could you please advice me how to proceed?



Kind regards,
Bhamu





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Re: [Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear List,


Could you please help me to get optimize lattice parameters from the
procedure that I followed as mentioned below:



The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600,
16.320431  >> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
  ==
 Lowest point on X-axis is =  -1.615800
 Minimum value of B/A is = 1.455755
 Minimum value of ENE is =   -339059.104498 Ry
  ==
 Value of A is = 16.85428 bohr  ;8.91890 Ang
 Value of B is = 24.53569 bohr  ;   12.98373 Ang
 Value of C is = 16.40929 bohr  ;8.68342 Ang
  ==
 Initial value of  B/A is =  1.479663
 Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^


 2.  Volume optimization using option 1 in "x optimize" and then
 calculating new volume from eplot option.


 Query: Step two is giving optimized volume but I do not know how to
 calculate lattices parameters from a single volume
 value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
 (orthorh lattice)"?


 The original cell volume and lattice parameters are mentioned at the
 beginning.

 and the new volume from step two is: 6815.3427 bohr^3



 The above same query is for the remaining process:

 3. optimization of C/A

 4. optimization of V.


 *5 At the final step I will do structural relaxation (min_.).


 Could you please advice me how to proceed?



 Kind regards,
 Bhamu





>>> ___
>>> Wien mailing list
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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>> e...@zeus.theochem.tuwien.ac.at/index.html
>>> 
>>>
>>>
>>
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Re: [Wien] optimization of an orthorhombic cell

[Laurence Marks]

13 years old!

Peter, perhaps that pdf should be removed, or at least updated.

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


On Oct 12, 2017 17:26, "Dr. K. C. Bhamu"  wrote:

> I read it from:
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/
> Optimization-Notes.pdf
> 
>
> anyway, I need guidance how to find the optimized a, b, c from the process
> mentioned in the previous email.
>
>
>
> Bhamu
>
> On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks 
> wrote:
>
>> I did not write notes on cell optimizations, just MSR1a. Swamped.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> 
>> Co-Editor, Acta Cryst A
>>
>>
>> On Oct 12, 2017 17:05, "Dr. K. C. Bhamu"  wrote:
>>
>>> Dear Prof. Marks,
>>>
>>> I read your optimization notes for orthorhombic cell and tried to
>>> optimize an orthorhombic cell but I could not obtain an optimization plot.
>>>
>>>
>>> So I am following the standard procedure as below taken from your
>>> suggestion in the mailing list https://www.mail-archive.com/w
>>> i...@zeus.theochem.tuwien.ac.at/msg06932.html
>>> )
>>> and have a queries:
>>>
>>> The procedure is a four-step task what I am following:
>>>
>>> The original lattice parameters were: a, b, c=16.763005, 24.803600,
>>> 16.320431  >> vol 6785.64777697697 bohr^3.
>>>
>>>
>>> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>>>
>>> getting below optimized data:
>>>  ==
>>> Lowest point on X-axis is =  -1.615800
>>> Minimum value of B/A is = 1.455755
>>> Minimum value of ENE is =   -339059.104498 Ry
>>>  ==
>>> Value of A is = 16.85428 bohr  ;8.91890 Ang
>>> Value of B is = 24.53569 bohr  ;   12.98373 Ang
>>> Value of C is = 16.40929 bohr  ;8.68342 Ang
>>>  ==
>>> Initial value of  B/A is =  1.479663
>>> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
>>>
>>>
>>> 2.  Volume optimization using option 1 in "x optimize" and then
>>> calculating new volume from eplot option.
>>>
>>>
>>> Query: Step two is giving optimized volume but I do not know how to
>>> calculate lattices parameters from a single volume
>>> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
>>> (orthorh lattice)"?
>>>
>>>
>>> The original cell volume and lattice parameters are mentioned at the
>>> beginning.
>>>
>>> and the new volume from step two is: 6815.3427 bohr^3
>>>
>>>
>>>
>>> The above same query is for the remaining process:
>>>
>>> 3. optimization of C/A
>>>
>>> 4. optimization of V.
>>>
>>>
>>> *5 At the final step I will do structural relaxation (min_.).
>>>
>>>
>>> Could you please advice me how to proceed?
>>>
>>>
>>>
>>> Kind regards,
>>> Bhamu
>>>
>>>
>>>
>>>
>>>
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>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 

Re: [Wien] optimization of an orthorhombic cell

[Laurence Marks]

I did not write notes on cell optimizations, just MSR1a. Swamped.

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


On Oct 12, 2017 17:05, "Dr. K. C. Bhamu"  wrote:

> Dear Prof. Marks,
>
> I read your optimization notes for orthorhombic cell and tried to optimize
> an orthorhombic cell but I could not obtain an optimization plot.
>
>
> So I am following the standard procedure as below taken from your
> suggestion in the mailing list https://www.mail-archive.com/w
> i...@zeus.theochem.tuwien.ac.at/msg06932.html
> )
> and have a queries:
>
> The procedure is a four-step task what I am following:
>
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431  >> vol 6785.64777697697 bohr^3.
>
>
> 1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
>
> getting below optimized data:
>  ==
> Lowest point on X-axis is =  -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is =   -339059.104498 Ry
>  ==
> Value of A is = 16.85428 bohr  ;8.91890 Ang
> Value of B is = 24.53569 bohr  ;   12.98373 Ang
> Value of C is = 16.40929 bohr  ;8.68342 Ang
>  ==
> Initial value of  B/A is =  1.479663
> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^
>
>
> 2.  Volume optimization using option 1 in "x optimize" and then
> calculating new volume from eplot option.
>
>
> Query: Step two is giving optimized volume but I do not know how to
> calculate lattices parameters from a single volume
> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
> (orthorh lattice)"?
>
>
> The original cell volume and lattice parameters are mentioned at the
> beginning.
>
> and the new volume from step two is: 6815.3427 bohr^3
>
>
>
> The above same query is for the remaining process:
>
> 3. optimization of C/A
>
> 4. optimization of V.
>
>
> *5 At the final step I will do structural relaxation (min_.).
>
>
> Could you please advice me how to proceed?
>
>
>
> Kind regards,
> Bhamu
>
>
>
>
>
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[Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear Prof. Marks,

I read your optimization notes for orthorhombic cell and tried to optimize
an orthorhombic cell but I could not obtain an optimization plot.


So I am following the standard procedure as below taken from your
suggestion in the mailing list https://www.mail-archive.com/
wien@zeus.theochem.tuwien.ac.at/msg06932.html)  and have a queries:

The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600,
16.320431  >> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
 ==
Lowest point on X-axis is =  -1.615800
Minimum value of B/A is = 1.455755
Minimum value of ENE is =   -339059.104498 Ry
 ==
Value of A is = 16.85428 bohr  ;8.91890 Ang
Value of B is = 24.53569 bohr  ;   12.98373 Ang
Value of C is = 16.40929 bohr  ;8.68342 Ang
 ==
Initial value of  B/A is =  1.479663
Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **Ang^


2.  Volume optimization using option 1 in "x optimize" and then calculating
new volume from eplot option.


Query: Step two is giving optimized volume but I do not know how to
calculate lattices parameters from a single volume
value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
(orthorh lattice)"?


The original cell volume and lattice parameters are mentioned at the
beginning.

and the new volume from step two is: 6815.3427 bohr^3



The above same query is for the remaining process:

3. optimization of C/A

4. optimization of V.


*5 At the final step I will do structural relaxation (min_.).


Could you please advice me how to proceed?



Kind regards,
Bhamu
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Re: [Wien] Optimization of fraction of exact exchange

[Laurence Marks]

My approach. You chose some valid set of experimental knowns, e.g.
atomization energies of clusters, heats of formation, reactions using
relevant atoms. You then vary the fraction to find the best fit. The value
will only be "best" to about 0.05.

An alternative that in a few cases worked surprisingly well (with -eece) is
to minimize the forces using the experimental bulk positions, allowing for
a lattice parameter change.

I do not consider fitting the band gap to be valid, as this is an excited
state property. It is valid with +U as this is implicitly a quasi-excited
method since it is defined via change in occupancy.

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


On Sep 23, 2017 07:36, "Wien2k User"  wrote:

> Dear Wien2k users:
>
> In a recently published work using Hybrid Funtional I read that the
> authors have optimized the fraction of exact exchange but I did not
> understand how to choose its optimal value
>
> My question is how to optimize the fraction of exact exchange (alpha)
> *. *
>
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[Wien] Optimization of fraction of exact exchange

[Wien2k User]

Dear Wien2k users:

In a recently published work using Hybrid Funtional I read that the authors
have optimized the fraction of exact exchange but I did not understand how
to choose its optimal value

My question is how to optimize the fraction of exact exchange (alpha)
*.*
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Re: [Wien] optimization for 225 (cubic) space group

[fatima DFT]

Thank you Dr. Tran

Yes, I took only 6x6x6 k-mesh for optimization.
I will test it further for 8x8x8, 10x10x10



On Fri, May 5, 2017 at 1:00 AM, <t...@theochem.tuwien.ac.at> wrote:

> Hi,
> If the SCF calculations were done with a value for a parameter (e.g.,
> RKmax, number of k-points or energy convergence criteria) that was
> not good enough, then this may introduce some noise such that the
> Murnaghan EOS can not fit perfectly the data and, therefore,
> leads to an optimised lattice parameter that depends on the chosen
> volumes to do the fit.
>
> In your case the fit does not seem perfect, but still reasonable
> since the variations in the lattice parameter are only at the
> third digit (at most tiny changes in the electronic properties).
>
> FT
>
> On Thursday 2017-05-04 20:34, fatima DFT wrote:
>
> Date: Thu, 4 May 2017 20:34:34
>> From: fatima DFT <fatimad...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] optimization for 225 (cubic) space group
>>
>> Dear All,I finished an optimisation for 225 space group with -15% to 25%
>> volume change.
>>
>> If I plot the optimization cure for different vol parameters, I see the
>> shape of ENE vs. Vol curve changes and the optimised lattice parametes also
>> changes (at
>> third digit).
>>
>> If I plot the curve for -15 to 25% then I get the below curve
>> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/1.ps
>>
>>
>> and the optimised lattice parameters are
>>
>> 21.1924 bohr =11.2145 Ang
>>
>> For -10 to 25%,
>> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps
>>
>> 21.1984 bohr =11.2177 Ang
>>
>> For -5 to 25%
>> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps
>>
>> 21.1915 bohr =11.2140 Ang
>>
>> 0.0 to 25 %
>> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps
>>
>> 21.1917 bohr =11.2141 Ang
>>  for 5.0  to 25 %
>> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps
>> 21.2026 bohr =11.2199 Ang
>>
>>
>> My query is:
>>
>> 1. Why the optimised lattice parameters are changing if we select
>> different set of data points? The ground state should be same in all cases.
>> Is it?
>> 2.  We see from the lattice parameter the change is at third order, can
>> we take any lattice parameters (a0)? How much the third digit changes the
>> electronic
>> properties?
>>
>>
>> Warm regards
>> Fatima
>>
>>
>>
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Re: [Wien] optimization for 225 (cubic) space group

[tran]

Hi,
If the SCF calculations were done with a value for a parameter (e.g.,
RKmax, number of k-points or energy convergence criteria) that was
not good enough, then this may introduce some noise such that the
Murnaghan EOS can not fit perfectly the data and, therefore,
leads to an optimised lattice parameter that depends on the chosen
volumes to do the fit.

In your case the fit does not seem perfect, but still reasonable
since the variations in the lattice parameter are only at the
third digit (at most tiny changes in the electronic properties).

FT

On Thursday 2017-05-04 20:34, fatima DFT wrote:


Date: Thu, 4 May 2017 20:34:34
From: fatima DFT <fatimad...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] optimization for 225 (cubic) space group

Dear All,I finished an optimisation for 225 space group with -15% to 25% volume 
change.

If I plot the optimization cure for different vol parameters, I see the shape 
of ENE vs. Vol curve changes and the optimised lattice parametes also changes 
(at
third digit).

If I plot the curve for -15 to 25% then I get the below curve
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/1.ps


and the optimised lattice parameters are

21.1924 bohr =    11.2145 Ang

For -10 to 25%, 
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps

21.1984 bohr =    11.2177 Ang

For -5 to 25%
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps

21.1915 bohr =    11.2140 Ang

0.0 to 25 %
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps

21.1917 bohr =    11.2141 Ang
 for 5.0  to 25 %
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps
21.2026 bohr =    11.2199 Ang


My query is:

1. Why the optimised lattice parameters are changing if we select different set 
of data points? The ground state should be same in all cases. Is it?
2.  We see from the lattice parameter the change is at third order, can we take 
any lattice parameters (a0)? How much the third digit changes the electronic
properties?


Warm regards
Fatima


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Re: [Wien] optimization for 225 (cubic) space group

[Dr. K. C. Bhamu]

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Fri, May 5, 2017 at 12:04 AM, fatima DFT  wrote:

> Dear All,
> I finished an optimisation for 225 space group with -15% to 25% volume
> change.
>
> If I plot the optimization cure for different vol parameters, I see the
> shape of ENE vs. Vol curve changes and the optimised lattice parametes also
> changes (at third digit).
>
> If I plot the curve for -15 to 25% then I get the below curve
> *https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/
> *
> 1.ps
>
> 
>


>
> 
>
>
> 
>
> and the optimised lattice parameters are
>
> 21.1924 bohr =11.2145 Ang
>
> For -10 to 25%,
>
> 
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps
> 
>
> 21.1984 bohr =11.2177 Ang
>
> For -5 to 25%
>
> 
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps
> 
>
> 21.1915 bohr =11.2140 Ang
>
> 0.0 to 25 %
>
> 
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps
> 
>
> 21.1917 bohr =11.2141 Ang
>  for 5.0  to 25 %
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps
> 
> 21.2026 bohr =11.2199 Ang
>
>
> My query is:
>
> 1. Why the optimised lattice parameters are changing if we select
> different set of data points? The ground state should be same in all cases.
> Is it?
> 2.  We see from the lattice parameter the change is at third order, can we
> take any lattice parameters (a0)? How much the third digit changes the
> electronic properties?
>
>
> Warm regards
> Fatima
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] optimization for 225 (cubic) space group

[fatima DFT]

Dear All,
I finished an optimisation for 225 space group with -15% to 25% volume
change.

If I plot the optimization cure for different vol parameters, I see the
shape of ENE vs. Vol curve changes and the optimised lattice parametes also
changes (at third digit).

If I plot the curve for -15 to 25% then I get the below curve
*https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/
*1.ps




and the optimised lattice parameters are

21.1924 bohr =11.2145 Ang

For -10 to 25%,

https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps


21.1984 bohr =11.2177 Ang

For -5 to 25%

https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps


21.1915 bohr =11.2140 Ang

0.0 to 25 %

https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps


21.1917 bohr =11.2141 Ang
 for 5.0  to 25 %
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps

21.2026 bohr =11.2199 Ang


My query is:

1. Why the optimised lattice parameters are changing if we select different
set of data points? The ground state should be same in all cases. Is it?
2.  We see from the lattice parameter the change is at third order, can we
take any lattice parameters (a0)? How much the third digit changes the
electronic properties?


Warm regards
Fatima
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Re: [Wien] optimization crashes

[Dr. K. C. Bhamu]

Dear Prof. L. Marks
Thank you for you quick response.

See my updated query:

I suspect that you are re-initializing and accepting the setrmt values
> -- there is nothing else that resets them. You should probably change
> them yourself or use a smaller reduction, e.g.
>
> setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp
> *.clmsum_new case.clmsum ; cp *.struct_new case.struct (if not doing
> spin polarized).
>

I am not initialising it in the same directory. If I get the sphere size
overlapping error. I delete that directory and re-initialling from
beginning and then taking different x% rmt. I faced sphere size overlapping
error with 5%, 7% and 9% reduced rmt with 0.2 0r 0.3 manually reduced rmt
for O and Mn.


>
> You also have to delete the initial struct file and rerun x optimize
> to ensure that you have the RMTs you want in all the other files.
>

Yes, I always do that. I delete all files created for the optimisation and
then redo the initialisation then "x optimize"


>
> N.B., nothing except reducing the RMTs will change the overlapping spheres.
>

Is it okay to set rmt manually with a x% reduced rmt?

How much rmt cold be varied?



>
>
> On Thu, Apr 27, 2017 at 9:49 AM, Dr. K. C. Bhamu 
> wrote:
> > Dear Wien2k users,
> >
> > I am running a PrMnO3 -sp 2Doptimization with  5 vol (-10 to 10) and 5
> c/a
> > (-6 to 6) geometries. Optimisation was ran well till two scf steps (-10,
> vs
> > -6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
> > 2D_V-10.0_COA__3.0 step at the first scf cycle;
> >  'NN' - overlapping spheres
> >  'NN' - RMT( 2)=1.27000 AND RMT( 3)=1.73000
> >  'NN' - SUMS TO 3.0 GT NNN-DIST= 2.99445
> >
> > I reduced rmt by 5%,  7% and 9% rmt and then manually reduced rmt of
> O(2) by
> > 0.3 and Mn(3) by 0.2 and restarted. Again the optimisation stopped in
> third
> > optimisation step i.e. -10 vs 0.0.
> >
> > What I noticed that in all case rmt for Mn reset automatically to 1.73
> from
> > 1.55 or 1.59.
> >
> > I am running the case with pbesol.
> > rest all parameters were kept on default.
> >
> > The warning I am getting is:
> > RESULT OF INTEGRATION:  183.99531; SHOULD BE:  184.0
> >
> > I have two queries:
> >
> > 1. Should I run the case with TEMP 0.00x (x-=2-6)? Does it solve the
> > overlapping sphere error?
> >
> > 2. Is it possible to reduce rmt for O and Mn atom in the
> 2D_V-10.0_COA__3.0
> > step and start the calculation from the point where it gave sphere size
> > error?
> >
> >
> >
> > I will be grateful if some useful tips are given to solve the issue.
> >
> > Regards
> > Bhamu
>
>
>
> --
> 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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Re: [Wien] optimization crashes

[Laurence Marks]

I suspect that you are re-initializing and accepting the setrmt values
-- there is nothing else that resets them. You should probably change
them yourself or use a smaller reduction, e.g.

setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp
*.clmsum_new case.clmsum ; cp *.struct_new case.struct (if not doing
spin polarized).

You also have to delete the initial struct file and rerun x optimize
to ensure that you have the RMTs you want in all the other files.

N.B., nothing except reducing the RMTs will change the overlapping spheres.


On Thu, Apr 27, 2017 at 9:49 AM, Dr. K. C. Bhamu  wrote:
> Dear Wien2k users,
>
> I am running a PrMnO3 -sp 2Doptimization with  5 vol (-10 to 10) and 5 c/a
> (-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs
> -6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
> 2D_V-10.0_COA__3.0 step at the first scf cycle;
>  'NN' - overlapping spheres
>  'NN' - RMT( 2)=1.27000 AND RMT( 3)=1.73000
>  'NN' - SUMS TO 3.0 GT NNN-DIST= 2.99445
>
> I reduced rmt by 5%,  7% and 9% rmt and then manually reduced rmt of O(2) by
> 0.3 and Mn(3) by 0.2 and restarted. Again the optimisation stopped in third
> optimisation step i.e. -10 vs 0.0.
>
> What I noticed that in all case rmt for Mn reset automatically to 1.73 from
> 1.55 or 1.59.
>
> I am running the case with pbesol.
> rest all parameters were kept on default.
>
> The warning I am getting is:
> RESULT OF INTEGRATION:  183.99531; SHOULD BE:  184.0
>
> I have two queries:
>
> 1. Should I run the case with TEMP 0.00x (x-=2-6)? Does it solve the
> overlapping sphere error?
>
> 2. Is it possible to reduce rmt for O and Mn atom in the 2D_V-10.0_COA__3.0
> step and start the calculation from the point where it gave sphere size
> error?
>
>
>
> I will be grateful if some useful tips are given to solve the issue.
>
> Regards
> Bhamu



-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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[Wien] optimization crashes

[Dr. K. C. Bhamu]

Dear Wien2k users,

I am running a PrMnO3 -sp 2Doptimization with  5 vol (-10 to 10) and 5 c/a
(-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs
-6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
2D_V-10.0_COA__3.0 step at the first scf cycle;
 'NN' - overlapping spheres
 'NN' - RMT( 2)=1.27000 AND RMT( 3)=1.73000
 'NN' - SUMS TO 3.0 GT NNN-DIST= 2.99445

I reduced rmt by 5%,  7% and 9% rmt and then manually reduced rmt of O(2)
by 0.3 and Mn(3) by 0.2 and restarted. Again the optimisation stopped in
third optimisation step i.e. -10 vs 0.0.

What I noticed that in all case rmt for Mn reset automatically to 1.73 from
1.55 or 1.59.

I am running the case with pbesol.
rest all parameters were kept on default.

The warning I am getting is:
RESULT OF INTEGRATION:  183.99531; SHOULD BE:  184.0

I have two queries:

1. Should I run the case with TEMP 0.00x (x-=2-6)? Does it solve the
overlapping sphere error?

2. Is it possible to reduce rmt for O and Mn atom in the 2D_V-10.0_COA__3.0
step and start the calculation from the point where it gave sphere size
error?



I will be grateful if some useful tips are given to solve the issue.

Regards
Bhamu
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Re: [Wien] optimization

[Peter Blaha]

These are just normal informations and their meaning should be 
straightforward:



clmextrapol_lapw has generated a new case.clmsum


clmextrapol extrapolates the density for a new volume



changing TOT to FOR in case.in2c
changing TOT to FOR in case.in2_ls
changing TOT to FOR in case.in2_st
changing TOT to FOR in case.in2_sy


run_lapw -Iswitches the in2-files to a mode where the valence forces 
are not calculated.





what does this expresion means .plz


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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/staff/tc_group_e.php
--
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[Wien] optimization

[boudiaf khadidja]

clmextrapol_lapw has generated a new case.clmsum
changing TOT to FOR in case.in2c
changing TOT to FOR in case.in2_ls
changing TOT to FOR in case.in2_st
changing TOT to FOR in case.in2_sy

what does this expresion means .plz
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Re: [Wien] Optimization of atomic positions

[Mohammed Abujafar]

Dear Prof. Blaha,I have done the calculations for the two bulk structures 
successfully  without any problem.This is the first time I am doing the 
calculations for the large supercell.What I have done is doing the 
initialization first and do what is mentioned in the wien2k interface :
This will select MSR1a in case.inm and optimizepositions and charge density 
simultaneously in one (long) scf-run.
At the same time I clicked on the 
 parallel   and 
optimize positions (MSR1a)  
Then I clicked on the 

 Energy:Ry Force: mRy/au Charge:e

After that I ran  the scf cyle 

I will try to use a small model as you said and hoping that it will work.


Thank you very much for your clarification.
With best regardsMohammed




 On Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar 
mabuja...@yahoo.com wrote:
   

 Dear Prof. Blaha,Thank you very much for your help.
I have run the scf without spin polarized, so I don't have case.scf2up. I have 
run the scf again by  reducing the radii of La to 2.2 and Sr to 2.2 too, but 
unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles 
last time.Below is the whole information about my case:

 in cycle 21ETEST: 25.52337725  
CTEST: 3.6470457 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END 
LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 ENDLAPW2 - FERMI; weighs 
writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - 
QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - 
QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: cannot stat 
‘.in.tmp’: No such
file or directory

   stop 
 error–
 Summary of lapw2para:   localhost user=1594.23   
wallclock=1924.76**  LAPW2 crashed!1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0werror: command  
/home/mabujafar/WIENROOT/lapw2para lapw2.def   failed

   stop 
 error---
cat lapw2.error 

** testerror: Errorin Parallel 
LAPW2cat
 *scf2 :NOE : NUMBER OFELECTRONS = 797.000:FER : F E R M I -ENERGY(TETRAH.M.)= 
0.4476991237:GMA : POTENTIALAND CHARGE CUT-OFF 14.00 Ry**.5

 In case.scf2_1 , I got:

 QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3 Check 
forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for 
this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3:WARN : 
You shouldchange the E-parameter for this atom and L-value in case.in1 (or 
trythe -in1new switch)
In
 case.scf2_2, I got:
 QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3 Check 
forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for 
this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3:WARN : 
You shouldchange the E-parameter for this atom and L-value in case.in1 (or 
trythe -in1new switch)

In case .scf1 , I got :

 ATOMICSPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALLENERGY 
PARAMETER IS 0.4297 OVERALLBASIS SET ON ATOM IS LAPW:E0_0041: E( 0)= -2.9787 
E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189 APW+lo:E0_0041: E( 0)= 0.8297 
LOCALORBITAL:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231 
APW+lo:E1_0041: E( 1)= 0.8297 LOCALORBITAL:E2_0041: E( 2)= 0.4297 E(BOTTOM)= 
-1.019 E(TOP)= -200.000 2 -1 196 APW+lo

---grep
 :DIS17.5STO-2.5LAO-relax-2.scf 

:DIS : CHARGEDISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817:DIS : 
CHARGEDISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983:DIS : CHARGEDISTANCE ( 
0.8704576 for atom 13 spin 1) 0.6923573:DIS : CHARGEDISTANCE ( 0.2875879 for 
atom 35 spin 1) 0.1813527:DIS : CHARGEDISTANCE (14.7193539 for atom 37 spin 1) 
2.0327942:DIS : CHARGEDISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238:DIS : 
CHARGEDISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297:DIS : CHARGEDISTANCE ( 
7.1040196 for atom 1 spin 1) 1.4861601:DIS : CHARGEDISTANCE ( 7.1626546 for 
atom 1 spin 1) 1.3878259:DIS : CHARGEDISTANCE ( 7.2937766 for atom 1 spin 1) 
1.5604455:DIS : CHARGEDISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198:DIS : 
CHARGEDISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819:DIS : CHARGEDISTANCE 
(15.2104067 for atom 37 spin 1) 2.1584848:DIS : CHARGEDISTANCE (15.3089188 for 
atom 41 spin 1) 2.1840266:DIS : CHARGEDISTANCE (13.6517228 for atom 41 spin 1) 
1.9725611 
My group here asked me to do the electronic structure calculations for this 
interface.Before doing 

Re: [Wien] Optimization of atomic positions

[Peter Blaha]

Start over in a new directory with your struct file.

Initialize the calculation.

run scf cycle (without optimize positions) and   -fc 1

save_lapw starting_structure

run scf cycle WITH optimization of positions


Am 17.03.2015 um 19:47 schrieb Mohammed Abujafar:

Dear Prof. Blaha,
I have done the calculations for the two bulk structures successfully  without 
any problem.This is the first time I am doing the calculations for the large 
supercell.What I
have done is doing the initialization first and do what is mentioned in the 
wien2k interface :

This will select MSR1a in case.inm and optimize positions and charge density 
simultaneously in one (long) scf-run.

At the same time I clicked on the
parallel   and
optimize positions (MSR1a)

Then I clicked on the

Energy: Ry Force: mRy/au Charge: e

After that I ran  the scf cyle

I will try to use a small model as you said and hoping that it will work.


Thank you very much for your clarification.

With best regards
Mohammed




On Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar mabuja...@yahoo.com 
wrote:


Dear Prof. Blaha,
Thank you very much for your help.
I have run the scf without spin polarized, so I don't have case.scf2up. I have 
run the scf again by  reducing the radii of La to 2.2 and Sr to 2.2 too, but 
unfortunately
,after 21 cycles lapw2 is crashed again ,instead of five cycles last time.Below 
is the whole information about my case:

in cycle 21ETEST: 25.52337725
CTEST: 3.6470457

  LAPW0 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

LAPW2 - FERMI; weighs written

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

cp: cannot stat ‘.in.tmp’: No such
file or directory




  stop error


–

  Summary of lapw2para:

localhost user=1594.23
wallclock=1924.76

**  LAPW2 crashed!

1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0w

error: command
/home/mabujafar/WIENROOT/lapw2para lapw2.def   failed




  stop error


---

cat lapw2.error

** testerror: Error in Parallel LAPW2

cat *scf2
:NOE : NUMBER OF ELECTRONS = 797.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4476991237
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5


  In case.scf2_1 , I got:

QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), 
check RMTs !!!


:WARN : QTL-B value eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


In case.scf2_2, I got:

QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), 
check RMTs !!!


:WARN : QTL-B value eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


In case .scf1 , I got :

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La41
:e__0041: OVERALL ENERGY PARAMETER IS 0.4297
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189
APW+lo
:E0_0041: E( 0)= 0.8297
LOCAL ORBITAL
:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231
APW+lo
:E1_0041: E( 1)= 0.8297
LOCAL ORBITAL
:E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196
APW+lo


---
grep :DIS 17.5STO-2.5LAO-relax-2.scf

:DIS : CHARGE DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817
:DIS : CHARGE DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983
:DIS : CHARGE DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573
:DIS : CHARGE DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527
:DIS : CHARGE DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942
:DIS : CHARGE DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238
:DIS : CHARGE DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297
:DIS : CHARGE DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601
:DIS : CHARGE DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259
:DIS : CHARGE DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455
:DIS : CHARGE DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198

Re: [Wien] Optimization of atomic positions

[Mohammed Abujafar]

Dear Prof. Blaha,Thank you very much for your help.
I have run the scf without spin polarized, so I don't have case.scf2up. I have 
run the scf again by  reducing the radii of La to 2.2 and Sr to 2.2 too, but 
unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles 
last time.Below is the whole information about my case:

 in cycle 21ETEST: 25.52337725  
CTEST: 3.6470457 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END 
LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 ENDLAPW2 - FERMI; weighs 
writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - 
QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - 
QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: cannot stat 
‘.in.tmp’: No such
file or directory

   stop 
 error–
 Summary of lapw2para:   localhost user=1594.23   
wallclock=1924.76**  LAPW2 crashed!1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0werror: command  
/home/mabujafar/WIENROOT/lapw2para lapw2.def   failed

   stop 
 error---
cat lapw2.error 

** testerror: Errorin Parallel 
LAPW2cat
 *scf2 :NOE : NUMBER OFELECTRONS = 797.000:FER : F E R M I -ENERGY(TETRAH.M.)= 
0.4476991237:GMA : POTENTIALAND CHARGE CUT-OFF 14.00 Ry**.5

 In case.scf2_1 , I got:

 QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3 Check 
forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for 
this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3:WARN : 
You shouldchange the E-parameter for this atom and L-value in case.in1 (or 
trythe -in1new switch)
In
 case.scf2_2, I got:
 QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3 Check 
forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for 
this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3:WARN : 
You shouldchange the E-parameter for this atom and L-value in case.in1 (or 
trythe -in1new switch)

In case .scf1 , I got :

 ATOMICSPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALLENERGY 
PARAMETER IS 0.4297 OVERALLBASIS SET ON ATOM IS LAPW:E0_0041: E( 0)= -2.9787 
E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189 APW+lo:E0_0041: E( 0)= 0.8297 
LOCALORBITAL:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231 
APW+lo:E1_0041: E( 1)= 0.8297 LOCALORBITAL:E2_0041: E( 2)= 0.4297 E(BOTTOM)= 
-1.019 E(TOP)= -200.000 2 -1 196 APW+lo

---grep
 :DIS17.5STO-2.5LAO-relax-2.scf 

:DIS : CHARGEDISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817:DIS : 
CHARGEDISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983:DIS : CHARGEDISTANCE ( 
0.8704576 for atom 13 spin 1) 0.6923573:DIS : CHARGEDISTANCE ( 0.2875879 for 
atom 35 spin 1) 0.1813527:DIS : CHARGEDISTANCE (14.7193539 for atom 37 spin 1) 
2.0327942:DIS : CHARGEDISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238:DIS : 
CHARGEDISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297:DIS : CHARGEDISTANCE ( 
7.1040196 for atom 1 spin 1) 1.4861601:DIS : CHARGEDISTANCE ( 7.1626546 for 
atom 1 spin 1) 1.3878259:DIS : CHARGEDISTANCE ( 7.2937766 for atom 1 spin 1) 
1.5604455:DIS : CHARGEDISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198:DIS : 
CHARGEDISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819:DIS : CHARGEDISTANCE 
(15.2104067 for atom 37 spin 1) 2.1584848:DIS : CHARGEDISTANCE (15.3089188 for 
atom 41 spin 1) 2.1840266:DIS : CHARGEDISTANCE (13.6517228 for atom 41 spin 1) 
1.9725611 
My group here asked me to do the electronic structure calculations for this 
interface.Before doing that I have to relax the atoms by optimizing the atomic 
positions.Thank you very much in advance.With best regardsMohammed




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Re: [Wien] Optimization of atomic positions

[Peter Blaha]

Ok. Now you can see from :DIS  that this calculation is diverging.

a) Are you doing a structure optimization (run -min) from the very 
beginning  (after init_lapw) ??

You must first (pre-) converge an scf-cycle with fixed positions.

b) I'd be very much surprised if this divergence happens already for 
MSR1 (fixed positions).


c)  If you have no experience with electronic structure calculation, you 
MUST start out with smaller and simpler models and gain experience with 
both, WIEN2k AND your particular system.


I assume (hope) you have done the two bulk structures first ??
Next, do a simple supercell with alternating LAO and STO slabs.
  Fist do: run_lapw -fc 2; then run_lapw -fc 1 -min
Then use a more realistic model with eg. 3.5 STO and 2.5 LAO layers and 
only once you can handle this, increase the number of STO layers.


...

On 03/17/2015 02:47 PM, Mohammed Abujafar wrote:

Dear Prof. Blaha,
Thank you very much for your help.
I have run the scf without spin polarized, so I don't have case.scf2up.
I have run the scf again by  reducing the radii of La to 2.2 and Sr to
2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again
,instead of five cycles last time.Below is the whole information about
my case:

in cycle 21ETEST: 25.52337725
CTEST: 3.6470457

  LAPW0 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

  LAPW1 END

LAPW2 - FERMI; weighs written

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

cp: cannot stat ‘.in.tmp’: No such
file or directory




  stop error


–

  Summary of lapw2para:

localhost user=1594.23
wallclock=1924.76

**  LAPW2 crashed!

1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0w

error: command
/home/mabujafar/WIENROOT/lapw2para lapw2.def   failed




  stop error


---

cat lapw2.error

** testerror: Error in Parallel LAPW2

cat *scf2
:NOE : NUMBER OF ELECTRONS = 797.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4476991237
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5


  In case.scf2_1 , I got:

QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!


:WARN : QTL-B value eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)


In case.scf2_2, I got:

QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!


:WARN : QTL-B value eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)


In case .scf1 , I got :

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La41
:e__0041: OVERALL ENERGY PARAMETER IS 0.4297
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0041: E( 0)= -2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189
APW+lo
:E0_0041: E( 0)= 0.8297
LOCAL ORBITAL
:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231
APW+lo
:E1_0041: E( 1)= 0.8297
LOCAL ORBITAL
:E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196
APW+lo


---
grep :DIS 17.5STO-2.5LAO-relax-2.scf

:DIS : CHARGE DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817
:DIS : CHARGE DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983
:DIS : CHARGE DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573
:DIS : CHARGE DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527
:DIS : CHARGE DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942
:DIS : CHARGE DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238
:DIS : CHARGE DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297
:DIS : CHARGE DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601
:DIS : CHARGE DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259
:DIS : CHARGE DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455
:DIS : CHARGE DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198
:DIS : CHARGE DISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819
:DIS : CHARGE DISTANCE (15.2104067 for atom 37 spin 1) 2.1584848
:DIS : CHARGE DISTANCE (15.3089188 for atom 41 spin 1) 

Re: [Wien] Optimization of atomic positions

[Peter Blaha]

Your mail was too big for the mailing list.

Your mail did NOT contain the necessary information which can be found 
in case.scf2up (namely, for which atom and angular momentum the problem 
occurs), but most likely it comes from too large spheres for La and Sr.


Reduce RMTs for La and Sr to 2.2

Your model contains VERY MANY SrTiO3 layers (17.5 !!). Is this really 
necessary ??

Have you done calculations with (much !!) fewer layers first ???

Regards
Peter Blaha


-
From: Mohammed Abujafar mabuja...@yahoo.com
Date: 03/14/2015 09:32 PM
To: WIEN Mailing List wien@zeus.theochem.tuwien.ac.at


 Dear Prof. Laurence and wien2k developers and users,
 Hi!
 Thank you very much to Prof. Laurence for answering on my question. 
Attached is my struct
 file.The model is correct.No overlap between the atoms.I have looked 
at the

 supercell using xcrysden program.It seems to me nothing wrong with the
 model.I have workstation with 16 cpu's and all of the cpu's are working
 fine.After running the program I got the following message after cycle # 5
 in the STDOUT :
.
 L2main - QTL-B Error

--

  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/staff/tc_group_e.php
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[Wien] optimization procedure - questions

[Yevgen Melikhov]

Dear Prof. Blaha and Prof. Marks,

Thank you very much for your suggestions, I will try them and will let you know 
of the progress.

Sincerely yours,
Yevgen.

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[Wien] optimization procedure - questions

[Yevgen Melikhov]

Dear Prof. Blaha,
Dear users of WIEN2k,

I have several questions on how best to perform optimization procedure for the 
following problem:

I have a system with 96 atoms (it is relatively big in order to accommodate 1% 
of Mn in GaAs), which I refer to as System 1. The other system is the same but 
with two vacancies, so, overall, I have 94 atoms in this System 2. 

My first step is to relax both structures (assuming fixed lattice constant) 
before calculating X-ray absorption spectra.

Logically, I do not expect severe changes of atomic positions in System 1. 
However, for the System 2, I expect some severe rearrangements (to be confirmed 
yet). 

In the WIEN2k User Guide it is said that there are two methods to solve 
relaxation problems:
   (i) using min command, and 
   (ii) running run_lapw with MSR1a switch in case.inm file.

Am I correct to assume that for System 1 the method (ii) should work 
fine/faster? 

Am I correct to state that usage of the method (ii) for System 2 is wrong or at 
least will take much more time to optimize positions? In fact I tried using 
this method (ii) for System 2 and after 2,000 (!) iterations I gave up. I can 
see that some atoms, which are expected to move, do move. But their positions 
have not converged after so many iterations. 

As my system is magnetic, will it be correct to optimize first System 2 without 
spin polarization with method (i) and then fine tune the positions with spin 
polarization with method (ii). I think by doing it this way, I should speed up 
my calculations. I saw a discussion on this forum which took place some time 
ago with respect to magnetization and relaxation/optimization urging not to do 
that but, as magnetic atoms (Mn only) are quite far from each other this should 
not lead to a problem for my System, should it?

Finally, due to the nature of the LAPW method, could it be better to do 
optimization of atomic position using DFT software with plane waves and 
pseudopotentials and then continue calculations in WIEN2k? In the literature I 
found that some researchers do that but I wonder whether this is really that 
time efficient? 

Any comments will be highly appreciated.

Sincerely yours,
  Yevgen Melikhov
Institute of Physics PAN, Warsaw.

P.S. I did try to read Mixer_Readme (the section “Parallel Atomic 
Minimization Algorithms (a.k.a. the Energizer Bunny)” specifically) and 
Optimization Notes by Prof. Marks.

P.P.S. When running the method (ii) for System 2 for 2,000 (!) iterations, I 
did not forget to decrease RMT by 10%. When I run command nn I did not see any 
two atoms being very close to each other.

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Re: [Wien] optimization procedure - questions

[Laurence Marks]

A complex question, without a completely simple answer.

First, both optimization methods are sensitive to the parameters being
used, for instance the number of k-points, TEMPS versus TETRA, how good
the RMTs are as well as which version you are using. While you do not need
these to be perfect, they should be reasonably good. Without knowing more
about your parameters it is hard to say. I strongly suggest using TEMPS
with 0.0018 (room T) rather than TETRA. There is some telegraph noise in
TETRA with MSR1a which can be problematic.

It is also not obvious from your email to what level System 2 has not
converged. In many cases MSR1a for non-insulators will converge to 1-2
mRyd/au but can oscillate particularly with the earlier versions. I am
hopeful that the next version will be better, but it is still under
development. In many cases forces at the level of a few mRyd/au do not
matter, they are well below the accuracy of positions due to inaccurate
functionals. I have seen people reporting issues on the mail list when they
try and converge to very high levels -- which is a waste of electrons.

Comparing MSR1a and mini is not simple. With the current released version
mini can be better for systems with soft modes which are not insulators.
However, mini can also be slow. One of the important issues may be how the
Mn d-electrons should be treated. In many cases a better treatment of the
system leads to faster convergence. Perhaps the Mn needs to have a U or an
-eece correction?

N.B., there is not such thing as the correct method, there is only the
one which works.


On Thu, Feb 5, 2015 at 8:10 AM, Yevgen Melikhov melikho...@yahoo.com
wrote:

 Dear Prof. Blaha,
 Dear users of WIEN2k,

 I have several questions on how best to perform optimization procedure for
 the following problem:

 I have a system with 96 atoms (it is relatively big in order to
 accommodate 1% of Mn in GaAs), which I refer to as System 1. The other
 system is the same but with two vacancies, so, overall, I have 94 atoms in
 this System 2.

 My first step is to relax both structures (assuming fixed lattice
 constant) before calculating X-ray absorption spectra.

 Logically, I do not expect severe changes of atomic positions in System 1.
 However, for the System 2, I expect some severe rearrangements (to be
 confirmed yet).

 In the WIEN2k User Guide it is said that there are two methods to solve
 relaxation problems:
(i) using min command, and
(ii) running run_lapw with MSR1a switch in case.inm file.

 Am I correct to assume that for System 1 the method (ii) should work
 fine/faster?

 Am I correct to state that usage of the method (ii) for System 2 is wrong
 or at least will take much more time to optimize positions? In fact I tried
 using this method (ii) for System 2 and after 2,000 (!) iterations I gave
 up. I can see that some atoms, which are expected to move, do move. But
 their positions have not converged after so many iterations.

 As my system is magnetic, will it be correct to optimize first System 2
 without spin polarization with method (i) and then fine tune the positions
 with spin polarization with method (ii). I think by doing it this way, I
 should speed up my calculations. I saw a discussion on this forum which
 took place some time ago with respect to magnetization and
 relaxation/optimization urging not to do that but, as magnetic atoms (Mn
 only) are quite far from each other this should not lead to a problem for
 my System, should it?

 Finally, due to the nature of the LAPW method, could it be better to do
 optimization of atomic position using DFT software with plane waves and
 pseudopotentials and then continue calculations in WIEN2k? In the
 literature I found that some researchers do that but I wonder whether this
 is really that time efficient?

 Any comments will be highly appreciated.

 Sincerely yours,
   Yevgen Melikhov
 Institute of Physics PAN, Warsaw.

 P.S. I did try to read Mixer_Readme (the section “Parallel Atomic
 Minimization Algorithms (a.k.a. the Energizer Bunny)” specifically) and
 Optimization Notes by Prof. Marks.

 P.P.S. When running the method (ii) for System 2 for 2,000 (!) iterations,
 I did not forget to decrease RMT by 10%. When I run command nn I did not
 see any two atoms being very close to each other.

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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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Re: [Wien] optimization procedure - questions

[Peter Blaha]

Some additional comments from my side:

It is probably useless to run this first without spin-polarization.

GGA+U for Mn is probably a must.

As mentioned by L.Marks, TEMPS with 2-4 mRy will always help.

Then start out system 1 (since it is the easier one) and checkout how it 
behaves.
runsp -fc 2  (-p -it -noHinv)  and checkout how big are the forces in 
the unrelaxed case. This should give you a hint how large relaxations 
are to be expected.

save_lapw unrelaxed
runsp -min (..)  this uses MSR1a, which is my favorite method 
depsite some convergence problems, often it is just a stopping problem.


During this run:

grep :ENE case.scf
grep :FR  case.scf

The energy should go down (sometimes with a few oszillations), but if it 
does not decrease for 20-50 steps, you are probably already close to the 
minimum and need to stop by hand .
:FR should also decrease and eventually trigger a switch to MSR1 and 
final convergence. However, this does not work always for two reasons:

a) increase the convergence parameter in case.inM from 2.0 to 5.0
b) sometimes :DIS is too large and thus the switcheing is not triggered).

If :ENE does not decrease anymore and :FR is fairly small and
:APOSxxx (xxx is Mn and the neighboring GaAs atoms) is not changing (but 
oszillating)

type:  touch .minstop

and observe after convergence how big the final forces are.

If not satisfied,   save_lapw partial_relaxed   and another runsp -min

Am 05.02.2015 um 15:10 schrieb Yevgen Melikhov:

Dear Prof. Blaha,
Dear users of WIEN2k,

I have several questions on how best to perform optimization procedure for the 
following problem:

I have a system with 96 atoms (it is relatively big in order to accommodate 1% 
of Mn in GaAs), which I refer to as System 1. The other system is the same but 
with two vacancies, so, overall, I have 94 atoms in this System 2.

My first step is to relax both structures (assuming fixed lattice constant) 
before calculating X-ray absorption spectra.

Logically, I do not expect severe changes of atomic positions in System 1. 
However, for the System 2, I expect some severe rearrangements (to be confirmed 
yet).

In the WIEN2k User Guide it is said that there are two methods to solve 
relaxation problems:
(i) using min command, and
(ii) running run_lapw with MSR1a switch in case.inm file.

Am I correct to assume that for System 1 the method (ii) should work 
fine/faster?

Am I correct to state that usage of the method (ii) for System 2 is wrong or at 
least will take much more time to optimize positions? In fact I tried using 
this method (ii) for System 2 and after 2,000 (!) iterations I gave up. I can 
see that some atoms, which are expected to move, do move. But their positions 
have not converged after so many iterations.

As my system is magnetic, will it be correct to optimize first System 2 without 
spin polarization with method (i) and then fine tune the positions with spin 
polarization with method (ii). I think by doing it this way, I should speed up 
my calculations. I saw a discussion on this forum which took place some time 
ago with respect to magnetization and relaxation/optimization urging not to do 
that but, as magnetic atoms (Mn only) are quite far from each other this should 
not lead to a problem for my System, should it?

Finally, due to the nature of the LAPW method, could it be better to do 
optimization of atomic position using DFT software with plane waves and 
pseudopotentials and then continue calculations in WIEN2k? In the literature I 
found that some researchers do that but I wonder whether this is really that 
time efficient?

Any comments will be highly appreciated.

Sincerely yours,
   Yevgen Melikhov
 Institute of Physics PAN, Warsaw.

P.S. I did try to read Mixer_Readme (the section “Parallel Atomic Minimization 
Algorithms (a.k.a. the Energizer Bunny)” specifically) and Optimization Notes by 
Prof. Marks.

P.P.S. When running the method (ii) for System 2 for 2,000 (!) iterations, I 
did not forget to decrease RMT by 10%. When I run command nn I did not see any 
two atoms being very close to each other.

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--
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

[Zia Rehman]

Respected Sir/Mam,

I am beginner, i want to know how to use the following option in x
optimization

VARY A, B, C 3D ORTHORHOMBIC

For first option of x optimization we write as for example
-3
-1
0
1
3

Whether above pattern is used in option 6?

Best Regards
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Re: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

[delamora]

In the option 6 you can put one of the mentioned numbers

27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 
'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve 
to these results.


De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Zia Rehman 
ziad...@gmail.com
Enviado: miércoles, 09 de julio de 2014 02:58 p.m.
Para: Wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

Respected Sir/Mam,

I am beginner, i want to know how to use the following option in x optimization

VARY A, B, C 3D ORTHORHOMBIC

For first option of x optimization we write as for example
-3
-1
0
1
3

Whether above pattern is used in option 6?

Best Regards
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Re: [Wien] optimization internal positions

[pieper]

In general, follow the extensive description in the user guide.

You have a warning of overlapping spheres - why did you INCREASE the 
RMT's??? Check your structure, look into output nn if the distances are 
ok and reduce the RMT's by proabably a few per cent.


Good look

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 16.05.2014 16:25, schrieb ben amara imen:

Hello, 

In order to optimize the internal position u, I have do these steps
just after the Initialization :

1) I have chosen 6 for change structures and 20 for iterations
2) job file : min_lapw
3) prepare commande
4) start it 

Then, during the iterations I have this warning : overlapping spheres.
I have increased the Rmt value. But after some iterations  I have
this error :   STOP IN MINI, SMALL FORCE  what means.??

 what I can do to overcome this probleme and  my steps are
corrects???

Can someone help me Please and thanks in advance


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[Wien] optimization internal positions

[ben amara imen]

Hello,

In order to optimize the internal position u, I have do these steps just
after the Initialization :

1) I have chosen 6 for change structures and 20 for iterations
2) job file : min_lapw
3) prepare commande
4) start it

Then, during the iterations I have this warning : overlapping spheres. I
have increased the Rmt value. But after some iterations  I have this error
:   *stop in mini, small force  *what means.??

 what I can do to overcome this probleme and  my steps are corrects???

Can someone help me Please and thanks in advance
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[Wien] optimization atomic positions

[moufdi hadjab]

 
Hello everybody, I want to ask about the optimization of atomic positions, How 
to do it
Thank you so much 
Best regards
M. Hadjab
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Re: [Wien] optimization atomic positions

[Stefaan Cottenier]

I want to ask about the optimization of atomic
positions, How to do it


See the usersguide, Sec. 5.3.2.

Stefaan
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Re: [Wien] optimization !

[Gavin Abo]

Did you comment run_lapw line in step 2?

On 4/24/2013 7:53 AM, ben amara imen wrote:

hello!
I work on compound which have a spinel crystal structure and I'm 
trying to optimize its lattice parameters.

1)  I choose some  % and I have done 'xoptimiz'
2)  then in 'edit optmiz.job' , I have uncommented : *) xdstart-up #c
   *) xdstart-dn #c
   *) runsp_lapw
3) then I run optimiz.job

BUT  I have this error  !

error in LAPW1
 'INILPW' - can't open unit: 18
 'INILPW' -filename: essai.vsp
 'INILPW' -  status: old  form: formatted
 'LAPW1' - INILPW aborted unsuccessfully.

Can someone tell me please if my steps that I have done are right??? 
and where is the problem


thanks in advance


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[Wien] Optimization of hexagonal lattice

[Souheyla Mamoun]

Dear all

I try to get the optimized lattice parameters a and c of hexagonal structure 
with space group 161 R3c using both of the volume and c/a optimizations. My 
obtained results are not comparable (too great) to the experimental and 
theoretical data.?
Can you show me the procedure of optimization with relaxation, please?

?
Souheyla?
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[Wien] Optimization of hexagonal lattice

[Laurence Marks]

With PBE they normally are too large by a few percent. If it really matters
WC amd PBEsol are often better for lattice parameters, although they are
also slightly more covalent.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
 On Apr 2, 2012 9:28 AM, Souheyla Mamoun mamoun_souheyla at yahoo.fr wrote:

 Dear all

 I try to get the optimized lattice parameters a and c of hexagonal
 structure with space group 161 R3c using both of the volume and c/a
 optimizations. My obtained results are not comparable (too great) to the
 experimental and theoretical data.
 Can you show me the procedure of optimization with relaxation, please?


 Souheyla



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[Wien] optimization notes- Marks2004

[Viktor Zano]

I need somehow full answer:
Is ls .min* written in comand line?
What is the meaning of * after min?
Is this a way to show the hidden file or execute?
Which files to keep and which to delete?

- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Do ls .min*  -- the file is .min_hess not case.min_hess
 
 Files with a . in front of them often are hidden, i.e. they do not
 show up with a normal ls command.
 
 2011/9/17 Viktor Zano zanov at bgu.ac.il:
  I am running wien version 10.1 on a Intel machine (quad-?core) with
  operating system ubunto 10.04 LTS (the Lucid lynx).
  The purpose of my calculations is relaxation of the structure (mini
  positions).
  Since it didn't converge, I used Prof. Marks optimization 
 notes: I used
  lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
  creterion: 0.005, using the command line (I didn't use the -NI 
 switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
 
  It did well and converges even bellow?2?mRy/bohr, Energy conv' 
  0.02.
  Now, I want to do the same calculation but with 120 k-points 
 in IBZ,?2
  mRy/bohr, Energy conv' creterion: 0.0001. Acording 
 to?optimization notes,
  in order to use the Hessian estimate instead of the default, I 
 have to copy
  .min_hess to .minrestart and delete old case.tmpM and 
 case.finM. The problem
  is I don't have .min_hess but I have .hess. I don't have 
 .minrestart, but
  have .inm_resart_st. How can I progress (I can use the new
 relaxed ?atomic
  positions, but what about the hesian?)
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU?
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 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
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 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] optimization notes- Marks2004

[Gavin Abo]

Hi Viktor,

Yes, enter ls .min* in the command line in the directory where you 
believe .min_hess is to see it.  It doesn't execute, ls gives a file 
listing.  Files that start with dot (.) are hidden (with just ls).  
You should see all of them with the command ls -a (-a stands for all 
files).  However, the ls .min* confines the listing.  The * is a 
wildcard (http://unix.t-a-y-l-o-r.com/USwild.html).  Basically, it says 
show all.  In this case (.min*), it shows all files that start with 
.min like .min_hess and .minrestart  if they exist.  I don't know 
what files you need to keep and delete, but hope this helps.

Good luck,

Gavin

On 9/18/2011 10:11 AM, Viktor Zano wrote:
 I need somehow full answer:
 Is ls .min* written in comand line?
 What is the meaning of * after min?
 Is this a way to show the hidden file or execute?
 Which files to keep and which to delete?

 - Original Message -
 From: Laurence Marks L-marks at northwestern.edu
 Date: Saturday, September 17, 2011 17:15
 Subject: Re: [Wien] optimization notes- Marks2004
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

  Do ls .min*  -- the file is .min_hess not case.min_hess
 
  Files with a . in front of them often are hidden, i.e. they do not
  show up with a normal ls command.
 
  2011/9/17 Viktor Zano zanov at bgu.ac.il:
   I am running wien version 10.1 on a Intel machine (quad- core) with
   operating system ubunto 10.04 LTS (the Lucid lynx).
   The purpose of my calculations is relaxation of the structure (mini
   positions).
   Since it didn't converge, I used Prof. Marks optimization
  notes: I used
   lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
   creterion: 0.005, using the command line (I didn't use the -NI
  switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
  
   It did well and converges even bellow 2 mRy/bohr, Energy conv'
   0.02.
   Now, I want to do the same calculation but with 120 k-points
  in IBZ, 2
   mRy/bohr, Energy conv' creterion: 0.0001. Acording
  to optimization notes,
   in order to use the Hessian estimate instead of the default, I
  have to copy
   .min_hess to .minrestart and delete old case.tmpM and
  case.finM. The problem
   is I don't have .min_hess but I have .hess. I don't have
  .minrestart, but
   have .inm_resart_st. How can I progress (I can use the new
  relaxed  atomic
   positions, but what about the hesian?)
  
   _
   Victor Y. Zenou
   PhD student
   Department of Materials Engineering
   BGU?
   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
  
 
 
 
  --
  Laurence Marks
  Department of Materials Science and Engineering
  MSE Rm 2036 Cook Hall
  2220 N Campus Drive
  Northwestern University
  Evanston, IL 60208, USA
  Tel: (847) 491-3996 Fax: (847) 491-7820
  email: L-marks at northwestern dot edu
  Web: www.numis.northwestern.edu
  Research is to see what everybody else has seen, and to think what
  nobody else has thought
  Albert Szent-Gyorgi
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 


 _
 Victor Y. Zenou
 PhD student
 Department of Materials Engineering
 BGU

 ?


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] optimization notes- Marks2004

[Viktor Zano]

Dear Gavin
Thanks for your help!!!


- Original Message -
From: Gavin Abo gs...@crimson.ua.edu
Date: Sunday, September 18, 2011 18:54
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Hi Viktor,
 
 Yes, enter ls .min* in the command line in the directory where 
 you 
 believe .min_hess is to see it.? It doesn't execute, ls 
 gives a file 
 listing.? Files that start with dot (.) are hidden (with 
 just ls).? 
 You should see all of them with the command ls -a (-a stands 
 for all 
 files).? However, the ls .min* confines the 
 listing.? The * is a 
 wildcard (http://unix.t-a-y-l-o-r.com/USwild.html).? 
 Basically, it says 
 show all.? In this case (.min*), it shows all files that 
 start with 
 .min like .min_hess and .minrestart  if they exist.? 
 I don't know 
 what files you need to keep and delete, but hope this helps.
 
 Good luck,
 
 Gavin
 
 On 9/18/2011 10:11 AM, Viktor Zano wrote:
  I need somehow full answer:
  Is ls .min* written in comand line?
  What is the meaning of * after min?
  Is this a way to show the hidden file or execute?
  Which files to keep and which to delete?
 
  - Original Message -
  From: Laurence Marks L-marks at northwestern.edu
  Date: Saturday, September 17, 2011 17:15
  Subject: Re: [Wien] optimization notes- Marks2004
  To: A Mailing list for WIEN2k users 
 wien at zeus.theochem.tuwien.ac.at
   Do ls .min*  -- the file is .min_hess not case.min_hess
  
   Files with a . in front of them often are hidden, i.e. 
 they do not
   show up with a normal ls command.
  
   2011/9/17 Viktor Zano zanov at bgu.ac.il:
I am running wien version 10.1 on a Intel machine (quad- 
 core) with
operating system ubunto 10.04 LTS (the Lucid lynx).
The purpose of my calculations is relaxation of the 
 structure (mini
positions).
Since it didn't converge, I used Prof. Marks optimization
   notes: I used
lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, 
 Energy conv'
creterion: 0.005, using the command line (I didn't use the 
 -NI
   switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
   
It did well and converges even bellow 2 mRy/bohr, Energy conv'
0.02.
Now, I want to do the same calculation but with 120 k-points
   in IBZ, 2
mRy/bohr, Energy conv' creterion: 0.0001. Acording
   to optimization notes,
in order to use the Hessian estimate instead of the 
 default, I
   have to copy
.min_hess to .minrestart and delete old case.tmpM and
   case.finM. The problem
is I don't have .min_hess but I have .hess. I don't have
   .minrestart, but
have .inm_resart_st. How can I progress (I can use the new
   relaxed? atomic
positions, but what about the hesian?)
   
_
Victor Y. Zenou
PhD student
Department of Materials Engineering
BGU?
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
   
   
  
  
  
   --
   Laurence Marks
   Department of Materials Science and Engineering
   MSE Rm 2036 Cook Hall
   2220 N Campus Drive
   Northwestern University
   Evanston, IL 60208, USA
   Tel: (847) 491-3996 Fax: (847) 491-7820
   email: L-marks at northwestern dot edu
   Web: www.numis.northwestern.edu
   Research is to see what everybody else has seen, and to 
 think what
   nobody else has thought
   Albert Szent-Gyorgi
   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
 
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU
 
  ?
 
 
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 


 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] optimization notes- Marks2004

[Laurence Marks]

Do ls .min*  -- the file is .min_hess not case.min_hess

Files with a . in front of them often are hidden, i.e. they do not
show up with a normal ls command.

2011/9/17 Viktor Zano zanov at bgu.ac.il:
 I am running wien version 10.1 on a Intel machine (quad-?core) with
 operating system ubunto 10.04 LTS (the Lucid lynx).
 The purpose of my calculations is relaxation of the structure (mini
 positions).
 Since it didn't converge, I used Prof. Marks optimization notes: I used
 lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
 creterion: 0.005, using the command line (I didn't use the -NI switch):
 min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.

 It did well and converges even bellow?2?mRy/bohr, Energy conv'  0.02.
 Now, I want to do the same calculation but with 120 k-points in IBZ,?2
 mRy/bohr, Energy conv' creterion: 0.0001. Acording to?optimization notes,
 in order to use the Hessian estimate instead of the default, I have to copy
 .min_hess to .minrestart and delete old case.tmpM and case.finM. The problem
 is I don't have .min_hess but I have .hess. I don't have .minrestart, but
 have .inm_resart_st. How can I progress (I can use the new relaxed ?atomic
 positions, but what about the hesian?)

 _
 Victor Y. Zenou
 PhD student
 Department of Materials Engineering
 BGU?
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] optimization notes- Marks2004

[Viktor Zano]

Sorry, Prof. Marks
Can't understand the answer.


- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Do ls .min*  -- the file is .min_hess not case.min_hess
 
 Files with a . in front of them often are hidden, i.e. they do not
 show up with a normal ls command.
 
 2011/9/17 Viktor Zano zanov at bgu.ac.il:
  I am running wien version 10.1 on a Intel machine (quad-?core) with
  operating system ubunto 10.04 LTS (the Lucid lynx).
  The purpose of my calculations is relaxation of the structure (mini
  positions).
  Since it didn't converge, I used Prof. Marks optimization 
 notes: I used
  lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
  creterion: 0.005, using the command line (I didn't use the -NI 
 switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
 
  It did well and converges even bellow?2?mRy/bohr, Energy conv' 
  0.02.
  Now, I want to do the same calculation but with 120 k-points 
 in IBZ,?2
  mRy/bohr, Energy conv' creterion: 0.0001. Acording 
 to?optimization notes,
  in order to use the Hessian estimate instead of the default, I 
 have to copy
  .min_hess to .minrestart and delete old case.tmpM and 
 case.finM. The problem
  is I don't have .min_hess but I have .hess. I don't have 
 .minrestart, but
  have .inm_resart_st. How can I progress (I can use the new
 relaxed ?atomic
  positions, but what about the hesian?)
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU?
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] Optimization of volumen + TB-MBJ potential.

[Jose Alfredo Camargo Martinez]

I have a difficulty to perform the optimization of volumen in the silicon (also 
on Ge) using the TB-MBJ potential.

I run Optimize.job, but in one of the cycles get stuck in lapw0!

Can you help with this, any ideas?

PDTA: There appears no error, just stagnate in one cycle

 Jos? A. Camargo Mart?nez
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[Wien] Optimization of volumen + TB-MBJ potential.

[t...@theochem.tuwien.ac.at]

The problem comes probably from the subroutine brj.f (the Newton
algorithm can not find the solution to the equation).
Does the problem appear for all volumes? Maybe you could send a zip file
which contains all input files such that we can test it ourself.

But, beside this I do not recommend to do structure optimization with
TB-MBJ. Instead, you should do the structure optimization with a GGA
(e.g., WC or PBE) and then use TB-MBJ only for the optimized volume.
TB-MBJ is a potential which was developed for the band structure and not
for the geometrical properties.

F. Tran 

On Wed, 25 May 2011, Jose Alfredo Camargo Martinez wrote:

 I have a difficulty to perform the optimization of volumen in the silicon 
 (also 
 on Ge) using the TB-MBJ potential.
 
 I run Optimize.job, but in one of the cycles get stuck in lapw0!
 
 Can you help with this, any ideas?
 
 PDTA: There appears no error, just stagnate in one cycle
 
  Jos? A. Camargo Mart?nez

[Wien] optimization

[Santhy Jaiker]

Dear Blaha,
  Thank you.  Then i can find the minimum energy structure with low RKMAX.  
After that using minimum energy structure lattice parameter with actual RKMAX, 
i have to run SCF and mini.  am i correct? 

Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
  Yes, but you would NEVER do the whole optimization with this large parameter,
only at the very end you switch to it.

Santhy Jaiker schrieb:
 Dear Blaha,
 Thanks for your reply. 
 I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 
 is high for Fe2Ti. I thought that higher RKMAX will increase the 
 accuracy and computation time. I have chosen convergence criteria for 
 RKAMX is 5mev/atom (~0.0003Ry/atom). For Fe in BCC and Ti in HCP, 
 satisfies this condition when RKMAX is 10. So highest RKMAX should be 
 used to find out the energy of the elements and compound. That?s why I 
 used RKMAX=10. 
 Am I correct?
 
 
 */Peter Blaha 
/* wrote:
 
 Certainly the message:
 mini.error (stop in mini forces small)
 is NOT an error, but leads to a stop because the optimization has
 finished properly.
 
 The
 lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF
 (scalarpack/lapack) failed)
 is a real error. Often it comes because your structure is wrong
 (sometimes the
 optimization may break symmetry (move atoms in a symmetry breaking
 way!).
 
 Otherwise, your RKMAX=10 may be too large.
 Why would you do it that way ?
 
 Start with the default (RKMAX=7). It is probably 100 times  faster.
 Anc once you have the minimum with RKMAX=7; you continue with
 RKMAX=8 and
 check if the minimum has changed. If not, you are done.
 
 Santhy Jaiker schrieb:
  I am trying to optimize Fe2Ti system for more than a month. Still
 i am
  facing problem in it.
 
  Structure Details: Positions of atoms Fe (0,0,0) and
 (0.1705,0.341,1/4)
  Ti (1/3,2/3,0.5647)
  a=b=4.794 A c=7.834 A
  alpha=beta=90 degree gamma=120 degree
  Parameters: RMT (of Fe and Ti) =2 k point =76 IBZ Gmax=14
  mixer=0.20 RKmax=10
 
  Force are there in atom 2 and atom 3
 
  SCF and mini calculation runs nicely.
  During optimization with mini, varying volume from -5 to 0%, it
  shows error in
  -3% volume reduction. It shows mini.error (stop in mini forces small)
 
  Since i tried optimization without mini, it runs nicely from -5
 to 0%
  volume reduction. But it shows error in c/a ratio optimization. Both
  mini.error (stop in mini forces small) and lapw1.error (Cholesky
 INFO =
  2198 'SECLR4' - POTRF (scalarpack/lapack) failed).
 
  I know that i am doing mistake some where. Because of that i
 tried all
  the possiblities. But i am not able to trace it out. Any suggestions
  regarding this problem will be helpful.
 
  Thanks in advance
 
 
  Regards,
  Santhy Jaiker
 
  Research Scholar,
  Materials Thermodynamics Lab,
  Department of Metallurgical and Materials Engineering,
  Indian Institute of Technology Madras,
  Chennai - 600 036, India
  Tel: 91-044-22575763
  **
  A truly happy person is one
  who can enjoy the scenery on a detour
  **
 
 
 
  Explore your hobbies and interests. Click here to begin.
 
 
 
 
 
 
 
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 -- 
 
 P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.at WWW:
 http://info.tuwien.ac.at/theochem/
 --
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 Regards,
 Santhy Jaiker
 
 Research Scholar,
 Materials Thermodynamics Lab,
 Department of Metallurgical and Materials Engineering,
 Indian Institute of Technology Madras,
 Chennai - 600 036, India
 Tel: 91-044-22575763
 **
 A truly happy person is one
 who can enjoy the scenery on a detour
 **
 
 
 Bollywood, fun, friendship, sports and more. You name it, we have it. 
 
 
 
 
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: 

[Wien] optimization

[Santhy Jaiker]

I am trying to optimize Fe2Ti  system for more than a month.  Still i am facing 
problem in it.
   
  Structure Details: Positions of atoms  Fe (0,0,0) and (0.1705,0.341,1/4)
 Ti (1/3,2/3,0.5647)
 a=b=4.794 A c=7.834 A  
 alpha=beta=90 degree gamma=120 degree
  Parameters: RMT (of Fe and Ti) =2  k point =76 IBZ Gmax=14 
mixer=0.20 RKmax=10 
   
  Force are there in atom 2 and atom 3
   
  SCF and mini calculation runs nicely.
  During optimization with mini, varying volume from -5 to 0%, it shows error in
  -3% volume reduction. It shows mini.error (stop in mini forces small)
   
  Since i tried optimization without mini, it runs nicely from -5 to 0% volume 
reduction.  But it shows error in c/a ratio optimization.  Both mini.error 
(stop in mini forces small) and lapw1.error (Cholesky INFO = 2198 'SECLR4' - 
POTRF (scalarpack/lapack) failed).
   
  I know that i am doing mistake some where.  Because of that i tried all the 
possiblities.  But i am not able to trace it out.  Any suggestions regarding 
this problem will be helpful.  
   
  Thanks in advance


Regards,
  Santhy Jaiker
   
  Research Scholar,
  Materials Thermodynamics Lab,
  Department of Metallurgical and Materials Engineering,
  Indian Institute of Technology Madras,
  Chennai - 600 036,  India
  Tel: 91-044-22575763
**
A truly happy person is one
who can enjoy the scenery on a detour
**


   
-
 Explore your hobbies and interests. Click here to begin.
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[Wien] optimization

[Peter Blaha]

Certainly the message:
mini.error (stop in mini forces small)
is NOT an error, but leads to a stop because the optimization has finished 
properly.

The
lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed)
is a real error. Often it comes because your structure is wrong (sometimes the
optimization may break symmetry (move atoms in a symmetry breaking way!).

Otherwise, your RKMAX=10 may be too large.
Why would you do it that way ?

Start with the default (RKMAX=7). It is probably 100 times  faster.
Anc once you have the minimum with RKMAX=7; you continue with RKMAX=8 and
check if the minimum has changed. If not, you are done.

Santhy Jaiker schrieb:
 I am trying to optimize Fe2Ti  system for more than a month.  Still i am 
 facing problem in it.
  
 Structure Details: Positions of atoms  Fe (0,0,0) and (0.1705,0.341,1/4)
Ti (1/3,2/3,0.5647)
a=b=4.794 A c=7.834 A 
alpha=beta=90 degree gamma=120 degree
 Parameters: RMT (of Fe and Ti) =2  k point =76 IBZ Gmax=14
   mixer=0.20 RKmax=10
  
 Force are there in atom 2 and atom 3
  
 SCF and mini calculation runs nicely.
 During optimization with mini, varying volume from -5 to 0%, it 
 shows error in
 -3% volume reduction. It shows mini.error (stop in mini forces small)
  
 Since i tried optimization without mini, it runs nicely from -5 to 0% 
 volume reduction.  But it shows error in c/a ratio optimization.  Both 
 mini.error (stop in mini forces small) and lapw1.error (Cholesky INFO = 
 2198 'SECLR4' - POTRF (scalarpack/lapack) failed).
  
 I know that i am doing mistake some where.  Because of that i tried all 
 the possiblities.  But i am not able to trace it out.  Any suggestions 
 regarding this problem will be helpful. 
  
 Thanks in advance
 
 
 Regards,
 Santhy Jaiker
  
 Research Scholar,
 Materials Thermodynamics Lab,
 Department of Metallurgical and Materials Engineering,
 Indian Institute of Technology Madras,
 Chennai - 600 036,  India
 Tel: 91-044-22575763
 **
 A truly happy person is one
 who can enjoy the scenery on a detour
 **
 
 
 Explore your hobbies and interests. Click here to begin. 
 http://in.rd.yahoo.com/tagline_groups_6/*http://in.promos.yahoo.com/groups/ 
 
 
 
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] optimization

[Santhy Jaiker]

Dear Blaha, 
  Thanks for your reply.  
  I want to find the enthalpy of formation of Fe2Ti.  I know that RKMAX=10 is 
high for Fe2Ti.  I thought that higher RKMAX will increase the accuracy and 
computation time.   I have chosen convergence criteria for RKAMX is 5mev/atom 
(~0.0003Ry/atom).For Fe in BCC and Ti in HCP, satisfies this condition when 
RKMAX is 10.  So highest RKMAX should be used to find out the energy of the 
elements and compound.   That?s why I used RKMAX=10.  
  Am I correct?


Peter Blaha pblaha at theochem.tuwien.ac.at wrote:  Certainly the message:
mini.error (stop in mini forces small)
is NOT an error, but leads to a stop because the optimization has finished 
properly.

The
lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed)
is a real error. Often it comes because your structure is wrong (sometimes the
optimization may break symmetry (move atoms in a symmetry breaking way!).

Otherwise, your RKMAX=10 may be too large.
Why would you do it that way ?

Start with the default (RKMAX=7). It is probably 100 times  faster.
Anc once you have the minimum with RKMAX=7; you continue with RKMAX=8 and
check if the minimum has changed. If not, you are done.

Santhy Jaiker schrieb:
 I am trying to optimize Fe2Ti system for more than a month. Still i am 
 facing problem in it.
 
 Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4)
 Ti (1/3,2/3,0.5647)
 a=b=4.794 A c=7.834 A 
 alpha=beta=90 degree gamma=120 degree
 Parameters: RMT (of Fe and Ti) =2 k point =76 IBZ Gmax=14
 mixer=0.20 RKmax=10
 
 Force are there in atom 2 and atom 3
 
 SCF and mini calculation runs nicely.
 During optimization with mini, varying volume from -5 to 0%, it 
 shows error in
 -3% volume reduction. It shows mini.error (stop in mini forces small)
 
 Since i tried optimization without mini, it runs nicely from -5 to 0% 
 volume reduction. But it shows error in c/a ratio optimization. Both 
 mini.error (stop in mini forces small) and lapw1.error (Cholesky INFO = 
 2198 'SECLR4' - POTRF (scalarpack/lapack) failed).
 
 I know that i am doing mistake some where. Because of that i tried all 
 the possiblities. But i am not able to trace it out. Any suggestions 
 regarding this problem will be helpful. 
 
 Thanks in advance
 
 
 Regards,
 Santhy Jaiker
 
 Research Scholar,
 Materials Thermodynamics Lab,
 Department of Metallurgical and Materials Engineering,
 Indian Institute of Technology Madras,
 Chennai - 600 036, India
 Tel: 91-044-22575763
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Regards,
  Santhy Jaiker
   
  Research Scholar,
  Materials Thermodynamics Lab,
  Department of Metallurgical and Materials Engineering,
  Indian Institute of Technology Madras,
  Chennai - 600 036,  India
  Tel: 91-044-22575763
**
A truly happy person is one
who can enjoy the scenery on a detour
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[Wien] optimization(error)

[Udai Pratap Verma]

Dear sir,
when I run ./optimize.job for spin polarized case

with option in it 

  CrAspin_vol_-15.0  \
   CrAspin_vol_-10.0  \
   CrAspin_vol__-5.0  \
   CrAspin_vol___0.0  \
   CrAspin_vol___5.0  \
   CrAspin_vol__10.0  \
 )
 rm CrAspin.struct # NFS-bug
 cp  $i.struct CrAspin.struct
  
 # Please uncomment and adapt any of the lines below according to your
needs 
 #cp  $i.clmsum CrAspin.clmsum
 #x dstart 
  x dstart  -dn -c
  x dstart  -up -c
  runsp_lapw -ec 0.0001 
 #min -I -j run_lapw -I -fc 1.0 -i 40 
 #run_lapw -ec 0.0001

This gives error message
DSTART ENDS
0.236u 0.021s 0:00.25 100.0%0+0k 0+0io 0pf+0w
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
libc.so.6  0068B680  Unknown   Unknown  Unknown
libc.so.6  0068BD30  Unknown   Unknown  Unknown
libc.so.6  0068C33A  Unknown   Unknown  Unknown
lapw0  080B5FC0  Unknown   Unknown  Unknown
lapw0  08094534  Unknown   Unknown  Unknown
lapw0  080647EE  Unknown   Unknown  Unknown

On Mon, 2008-01-28 at 16:02 +0100, Stefaan Cottenier wrote:
 As you run only dstart (and not x dstart -c -up/dn), you seem to have a 
 nonspinpolarized run. But you use runsp.
 
 Stefaan

Help me out

U. P. Verma
 

[Wien] optimization(error)

[Udai Pratap Verma]

Dear wien2k user's I am getting some error message during optimization
of lattice parameter.

My case spin polarised.

I have edit optimize.job file as
 
 #cp  $i.clmsum CrAs.clmsum
 #x dstart 
  x dstart -c
 #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
  runsp_lapw -ec 0.0001
 #min -I -j run_lapw -I -fc 1.0 -i 40 
 #run_lapw -ec 0.0001

Error in uplapw1.error

'INILPW' - can't open
unit:18
 'INILPW' -   filename:
CrAs.vspup
 'INILPW' -  status: old  form:
formatted  
 'LAPW1' - INILPW aborted unsuccessfully.

Thanking you
U.P. Verma

[Wien] optimization(error)

[Stefaan Cottenier]

As you run only dstart (and not x dstart -c -up/dn), you seem to have a 
nonspinpolarized run. But you use runsp.

Stefaan

Udai Pratap Verma wrote:
 Dear wien2k user's I am getting some error message during optimization
 of lattice parameter.

 My case spin polarised.

 I have edit optimize.job file as
  
  #cp  $i.clmsum CrAs.clmsum
  #x dstart 
   x dstart -c
  #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
   runsp_lapw -ec 0.0001
  #min -I -j run_lapw -I -fc 1.0 -i 40 
  #run_lapw -ec 0.0001

 Error in uplapw1.error

 'INILPW' - can't open
 unit:18
  'INILPW' -   filename:
 CrAs.vspup
  'INILPW' -  status: old  form:
 formatted  
  'LAPW1' - INILPW aborted unsuccessfully.

 Thanking you
 U.P. Verma


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