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

[shamik chakrabarti]

Dear wien2k users,

  I am running wien2k 19.1. I have started c/a optimization with
constant volume and b/a for an ABO4 compound. From volume optimization with
a:b:c=constant I have obtained an unit cell volume of 332.934 Ang^3. While
after calculation of lattice parameters and putting the lattice parameters
as input for c/a optimization with *constant volume* & b/a, the printed
unit cell volume is coming as 312.8004  Ang^3.

Where I am doing wrong?

Thanks in advance.

with 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] New Issue with SCF cycle WIEN2k19.2 (was working previously)

[Johnathon Street]

Thank you for the response. just rebuilt lapw0 and continue to get the same 
errors. We added a complex para to the para target and are getting make error 
127 on many .o fies. Do you recommend a full recompile as the next best option?

Thanks
Johnathon Street

From: Wien  on behalf of Tran, Fabien 

Sent: Thursday, June 11, 2020 1:58 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06444.html 
[mail-archive.com]​



From: Wien  on behalf of Johnathon 
Street 
Sent: Thursday, June 11, 2020 10:45 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

Dear WIEN users,

I am running WIEN2k19.2. Initially SCF cycle for WIEN2k was running with no 
issues. I was having an issue running Octave but have got Octave running and 
SCF cycle now gives message:
hup: Command not found.
STOP  LAPW0 END​
STOP  LAPW1 END​
STOP  LAPW2 END​
STOP  CORE  END​
STOP  MIXER END​
ec cc and fc_conv 0 1 1​
in cycle 2ETEST: 0   CTEST: 0​
hup: Command not found.

Is this a wrong library issue? Wien2k was built with /opt/OpenBlas but we set 
the system libblas to the blas installed by the package manager to get octave 
to work.
Any help is greatly appreciated.

Thank You
Johnathon Street
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Re: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

[Tran, Fabien]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06444.html?



From: Wien  on behalf of Johnathon 
Street 
Sent: Thursday, June 11, 2020 10:45 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

Dear WIEN users,

I am running WIEN2k19.2. Initially SCF cycle for WIEN2k was running with no 
issues. I was having an issue running Octave but have got Octave running and 
SCF cycle now gives message:
hup: Command not found.
STOP  LAPW0 END?
STOP  LAPW1 END?
STOP  LAPW2 END?
STOP  CORE  END?
STOP  MIXER END?
ec cc and fc_conv 0 1 1?
in cycle 2ETEST: 0   CTEST: 0?
hup: Command not found.

Is this a wrong library issue? Wien2k was built with /opt/OpenBlas but we set 
the system libblas to the blas installed by the package manager to get octave 
to work.
Any help is greatly appreciated.

Thank You
Johnathon Street
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Re: [Wien] Xcrysden issues with w2web

[Johnathon Street]

Thank you for the response. That did resolve the issue. I am now seeing 
"Requires X-windows system..." in the view struct portion of w2web. I do have 
an xserver runner, as I am running on Ubuntu. Is there a place where I need to 
set DISPLAY?


From: Wien  on behalf of Gavin Abo 

Sent: Saturday, June 6, 2020 11:05 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Xcrysden issues with w2web


Most likely you just need to kill and restart w2web.


Refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html 
[mail-archive.com]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html 
[mail-archive.com]


On 6/6/2020 11:49 AM, Johnathon Street wrote:
I unable to view crystal with Xcrysden in w2web environment. However, I am able 
to view directly from terminal when typing Xcrysden in command line. I have 
found through the mailing list that XCRYSDEN_TOPDIR needs to be set, but I am 
unsure what it should be set to. Any help would be appreciated. I am running 
WIEN2k_19.2 and Xcrysden version 1.6.2.
Current Directory
 XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2

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[Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)

[Johnathon Street]

Dear WIEN users,

I am running WIEN2k19.2. Initially SCF cycle for WIEN2k was running with no 
issues. I was having an issue running Octave but have got Octave running and 
SCF cycle now gives message:
hup: Command not found.
STOP  LAPW0 END​
STOP  LAPW1 END​
STOP  LAPW2 END​
STOP  CORE  END​
STOP  MIXER END​
ec cc and fc_conv 0 1 1​
in cycle 2ETEST: 0   CTEST: 0​
hup: Command not found.

Is this a wrong library issue? Wien2k was built with /opt/OpenBlas but we set 
the system libblas to the blas installed by the package manager to get octave 
to work.
Any help is greatly appreciated.

Thank You
Johnathon Street
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Re: [Wien] Properties of wave functions

[Fecher, Gerhard]

Thanks, I will try it

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 Tran, Fabien 
[fabien.t...@tuwien.ac.at]
Gesendet: Donnerstag, 11. Juni 2020 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Properties of wave functions

lapw7 may be helpful (?) but it works only with LAPW basis set (not with 
APW+lo).


From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Thursday, June 11, 2020 10:06 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Properties of wave functions

Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a 
given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a 
band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have 
an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) 
somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an 
easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's 
for curiosity.

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

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Re: [Wien] Properties of wave functions

[Tran, Fabien]

lapw7 may be helpful (?) but it works only with LAPW basis set (not with 
APW+lo).


From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Thursday, June 11, 2020 10:06 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Properties of wave functions

Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a 
given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a 
band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have 
an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) 
somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an 
easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's 
for curiosity.

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

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[Wien] Properties of wave functions

[Fecher, Gerhard]

Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a 
given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a 
band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have 
an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) 
somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an 
easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's 
for curiosity.

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

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