Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

[Fecher, Gerhard]

You write
"But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization) "

When you realised that the results of the calculations are the same for all U,
did you check the dayfile whether or not the programms orb, lapwdm, and lapwso 
were running ?
Did you check the output files e.g. case.outputorbup/dn etc. or the scffiles 
e.g. case.scf, case.scfso etc. ?

... and when I see your command "runsp_lapw -ec 0.0001 -fc 1" my question to 
you is
   Which switches do you need for LDA  + U etc. calculations ?
   Why don't you use them ?
If you don't tell the program what you like it to do, it will not do it.

"But I am not sure whether I needs to use orb/so since I already added them?" 
==> "runsp_lapw -ec 0.0001 -fc 1" 
==> NO you did not, why ?

Maybe you should answer my questions to draw your conclusion.

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 shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 22:01
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Pro. Gerhard

Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw 
-orb -so " when I do volume optimization too. Because before I do volume opt. I 
followed
1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw
2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved
3. LDA+U with "runsp lapw -orb -so"


Next thing I want is to do volume optimization. But I am not sure whether I 
needs to use orb/so since I already added them?  Or can I go directly to volume 
optimization with "runsp lapw -orb -so" skipping the three steps I mentioned 
above.

I am sorry for my basic questions. Your answer helps me to do this correct.

Thank you in advance

Chami


On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard"  
wrote:


Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?

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 shaymlal dayananda 
[kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University


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Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

[shaymlal dayananda]

Dear Pro. Gerhard

Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw 
-orb -so " when I do volume optimization too. Because before I do volume opt. I 
followed1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw 
2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved3. LDA+U with 
"runsp lapw -orb -so"

Next thing I want is to do volume optimization. But I am not sure whether I 
needs to use orb/so since I already added them?  Or can I go directly to volume 
optimization with "runsp lapw -orb -so" skipping the three steps I mentioned 
above.
I am sorry for my basic questions. Your answer helps me to do this correct.
Thank you in advance

Chami
 

On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" 
 wrote:
 

 Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?

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 shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University

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Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

[Fecher, Gerhard]

Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?

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 shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University

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[Wien] How to do volume optimization with HUbbard-U+SO+SP

[shaymlal dayananda]

Dear Developers and WIEN2k users
I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example. 

1. Normal SCF with spin polarization(SP) with GGA2. then Scf+SP+U
3. then SCF+SP+U+SO4. Next I did volume optimization and got the V0
for all the U up to 6 eV.
But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

 I appreciate if someone could advice me on this.
Thank you 
ChamiPhD candidateKyushu University

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Re: [Wien] Phonon Density of States

[Peter Blaha]

wien2k.at/onlineworkshop

P.Blaha: forces, phonons(pdf and video)

On 01/12/2017 11:32 AM, Laurence Marks wrote:

This is not the sort of question that should be posted; you are asking
for free teaching. You need to do some work yourself, e.g. type "what
information from phonon density of states" into Google and start reading.

---
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 Jan 12, 2017 04:07, "yasir javed" > wrote:

Hi everyone. I am using WIEN2k code for my calculations for sometime
now.

The experts of WIEN2k kindly guide me regarding the following queries:
1- What is the information we can get from the phonon density of
states? Can we get to know about the stability of a material?
2- How can I get the phonon density of states using WIEN2k?
3- Is there any other package need to be installed? If so kindly
guide me to the installation and usage of that.

Thanking you in anticipation. Waiting for your helpful comments.

(Yasir Javed)
Doctoral student
Pakistan Institute of Engineering and Applied Sciences,
Islamabad, Pakistan




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--

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

[Fecher, Gerhard]

Did you read the Wien2k manual and did you check on the Wien2k webpage under 
WIEN2k-Registered Users ==> Unsupported software goodies  ?

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 yasir javed 
[yjave...@gmail.com]
Gesendet: Donnerstag, 12. Januar 2017 11:06
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Phonon Density of States

Hi everyone. I am using WIEN2k code for my calculations for sometime now.

The experts of WIEN2k kindly guide me regarding the following queries:
1- What is the information we can get from the phonon density of states? Can we 
get to know about the stability of a material?
2- How can I get the phonon density of states using WIEN2k?
3- Is there any other package need to be installed? If so kindly guide me to 
the installation and usage of that.

Thanking you in anticipation. Waiting for your helpful comments.

(Yasir Javed)
Doctoral student
Pakistan Institute of Engineering and Applied Sciences,
Islamabad, Pakistan
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Re: [Wien] Phonon Density of States

[Laurence Marks]

This is not the sort of question that should be posted; you are asking for
free teaching. You need to do some work yourself, e.g. type "what
information from phonon density of states" into Google and start reading.

---
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 Jan 12, 2017 04:07, "yasir javed"  wrote:

Hi everyone. I am using WIEN2k code for my calculations for sometime now.

The experts of WIEN2k kindly guide me regarding the following queries:
1- What is the information we can get from the phonon density of states?
Can we get to know about the stability of a material?
2- How can I get the phonon density of states using WIEN2k?
3- Is there any other package need to be installed? If so kindly guide me
to the installation and usage of that.

Thanking you in anticipation. Waiting for your helpful comments.

(Yasir Javed)
Doctoral student
Pakistan Institute of Engineering and Applied Sciences,
Islamabad, Pakistan
___
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[Wien] Phonon Density of States

[yasir javed]

Hi everyone. I am using WIEN2k code for my calculations for sometime now.

The experts of WIEN2k kindly guide me regarding the following queries:
1- What is the information we can get from the phonon density of states?
Can we get to know about the stability of a material?
2- How can I get the phonon density of states using WIEN2k?
3- Is there any other package need to be installed? If so kindly guide me
to the installation and usage of that.

Thanking you in anticipation. Waiting for your helpful comments.

(Yasir Javed)
Doctoral student
Pakistan Institute of Engineering and Applied Sciences,
Islamabad, Pakistan
___
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Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...

[Fecher, Gerhard]

It seems you still do not know what the nn error is telling you.

How much is the nearest neighbour distance reduced when you reduce from the 
initial structure the volume by 15 % and afterwards c/a by 9%
(My guess would be more than 10%)
(in addition what happens if you shift the atom with the free parameter)

Try to initialize the calculation for the structure that causes the nn error 
and see what happens.
(also try to initialize the structure with the largest volume and c/a 
reduction.)

Which atom is affected when you use min ?
How does this influence the nearest neighbour distances (which ones) ?

What do you finally conclude for your RMT settings ?

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: Mittwoch, 11. Januar 2017 22:15
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] [by mistake I replies in another thread] problem in 
2Doptimize.job or in my method ...

Thank you Prof. Gerhard and Lyudmila
Please see my additional information (some additional queries are there):


what switches do you usually use when you run a LDA+U calculation ?
  min  -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 "

why don't you use them here if you like to do a LDA+U calculation ?
Now, I corrected it.

you have a NN error, when does this error occur in general ?

It occurs at the beginning for
ERROR status in 2D_V-15.0_COA_-9.0   (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 3 6 9)
ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9)
ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 8)
ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs.  -6 -4 -2 0 2 4 6 )
ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 4 6)
ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6)

The simplest  (with less parameters) case was -6 -4 -2 0 2 4 6" for vol and  
-6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a  where I encountered the nn 
error.

Now, as per suggestions of Dr. Lyudmila, I tried to see in which file the 
problem was. So:

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


how much did you reduce the rmt's and what is the nearest neighbour distance 
for the structure with smallest volume and c/a ratio ?

 I reduced 5% rmts and the attached one is with this reduced rmt 
(CuGaO2.struct) and nn distance is;

ATOM  1  Cu ATOM  3  O
 RMT(  1)=1.75000 AND RMT(  3)=1.5
 SUMS TO 3.25000  LT.  NN-DIST= 3.43911

ATOM  2  Ga ATOM  3  O
 RMT(  2)=1.85000 AND RMT(  3)=1.5
 SUMS TO 3.35000  LT.  NN-DIST= 3.73567

ATOM  3  O  ATOM  1  Cu
 RMT(  3)=1.5 AND RMT(  1)=1.75000
 SUMS TO 3.25000  LT.  NN-DIST= 3.43911

For original struct, the nn distance is below (CuGaO2_orig.struct):

ATOM  1  Cu ATOM  3  O
 RMT(  1)=1.84000 AND RMT(  3)=1.58000
 SUMS TO 3.42000  LT.  NN-DIST= 3.43911

ATOM  2  Ga ATOM  3  O
 RMT(  2)=1.95000 AND RMT(  3)=1.58000
 SUMS TO 3.53000  LT.  NN-DIST= 3.73567

ATOM  3  O  ATOM  1  Cu
 RMT(  3)=1.58000 AND RMT(  1)=1.84000
 SUMS TO 3.42000  LT.  NN-DIST= 3.43911



what happens if you change the position of one of the atoms ?

How much I change (+/-?) and for which? would you plz suggest, I will apply and 
test it.


is the struct file the original one or the one where the calculation fails ?

CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original.


If you change the script then you should know what you are doing, usually it 
helps to read the manual to find out what the commands mean
a basic knowledge on linux commands is also helpful, what means cp ?

I am sorry. cp just copy one file to other and I understood now it from Prof. 
Lyudmila's reply. I should not change it.

Did you intend to run the scf cycles several times for the same structure ? I 
guess not.

No, I did not.  I want to do 2Doptimisation and then want to apply mBJ 
potential with the optimised one.

As Ludmilla told, it doesn't make sense to arbitrarily delete commands from the 
script by commenting them,
in particular, if those commands do not have anything to do with the error you 
receive.

I realised it now. Thank you for correcting me.


Sincerely
Bhamu
Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with