[Wien] Relaxation

[hüsnü kara]

Dear Wien Users,

I try to do relaxation with the " min_lapw -p " command like in UG.

(Alternatively you can use "min_lapw -p" which is identical to:
min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
automatica
The relaxation starts and finishes

>   stop
>>  (mini) arrived at end -> exit

and automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files saved under nsp_1
starting parallel dstart at Wed Mar 30 13:28:15 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
438.7u 0.3s 7:19.40 99.9% 0+0k 4440+464416io 11pf+0w
6.1u 0.2s 0:06.50 98.7% 0+0k 1704+265104io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
LAPW0 END


again,


>   stop
>>  (mini) arrived at end -> exit

and again automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files saved under nsp_2
starting parallel dstart at Fri Apr  1 10:38:06 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
437.7u 0.3s 7:18.86 99.8% 0+0k 4464+464408io 11pf+0w
6.5u 0.2s 0:07.31 92.3% 0+0k 1736+265096io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
 LAPW0 END


I do not know how long time does this cycle continue?

I want to learn about that which one is my relaxed struct file nsp_1.struct
, nsp_2.struct, nsp_?.struct.

Thanks for in advance,

Best Regards,

Hüsnü



-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
___
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/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Need your help

[Gavin Abo]

Clicked on the Google Preview button at

http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/

In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R. 
Boyd, the TABLE 1.5.2 caption has:


/Form of the second-order susceptibility tensor for each of the 32 
crystal classes./


This table might give the answers that you are looking for.

On 3/30/2016 2:02 AM, sikander Azam wrote:

Dear all
I am calculating the nonlinear susceptibility tensor, please could 
some one tell me that what are the nonzero independent components for

Triclinic 
Monoclinic 
Orthorhombic 
Tetragonal 
Trigonal 
Hexagonal 
Regards
Azam
___
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/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] scf2forces

[Gavin Abo]

It looks like the error is pointing to "with open".  It seems like you 
might be having the same problem as before. In other words, the same as 
when you were trying to install version 1.10.0 of phonopy with python 
2.4 and got a similar error in line 224 of thermal_properties.py:


with open(filename, 'w') as f:
^
SyntaxError: invalid syntax

As you already know, python versions older than about 2.5 do not 
understand the "with" statement [ 
https://sourceforge.net/p/phonopy/mailman/message/32951207/ ] and python 
2.6 or newer needs to be used according to the phonopy 1.10.4 version of 
the install documentation [ http://atztogo.github.io/phonopy/install.html ].


In a terminal, try running the following command [ 
http://stackoverflow.com/questions/1093322/how-do-i-check-what-version-of-python-is-running-my-script 
] and check that the python version that is being used for setup.py is 
version 2.6 or newer:


python -V

I downloaded xenial-desktop-amd64.iso (from [ 
http://cdimage.ubuntu.com/daily-live/current/ ]) and used it to install 
Ubuntu 16.04 on a USB stick.  Ubuntu 16.04 is currently an experimental 
or developmental version for Linux developers, such that Linux experts 
usually tell users not to use it (and instead to use the Long Term 
Support release, which is currently Ubuntu 14.04 LTS).  However, Ubuntu 
14.04 LTS is packaged with a python 2.7 or python 3.4 and not python 
3.5, while Ubuntu 16.04 is packaged with python 3.5.


I used Ubuntu 16.04 to try to reproduce the error with python 3.5, but I 
wasn't able to reproduce the error and it seemed to run fine:


ubuntu@ubuntu:~$ tar xvfz phono3py-1.10.5.tar.gz
...
ubuntu@ubuntu:~$ cd phono3py-1.10.5/
ubuntu@ubuntu:~/phono3py-1.10.5$ python3 -V
Python 3.5.1+
ubuntu@ubuntu:~/phono3py-1.10.5$ touch __nanoversion__.txt
ubuntu@ubuntu:~/phono3py-1.10.5$ python3 setup.py install 
--home=/home/ubuntu/phono3py-1.10.5/

...
ubuntu@ubuntu:~/phono3py-1.10.5$ gedit ~/.bashrc
export PYTHONPATH=$PYTHONPATH:~/phono3py-1.10.5/lib/python
export PATH=$PATH:~/phono3py-1.10.5/bin
ubuntu@ubuntu:~/phono3py-1.10.5$ source ~/.bashrc
ubuntu@ubuntu:~/phono3py-1.10.5$ cd example/NaCl-wien2k
ubuntu@ubuntu:~/phono3py-1.10.5/example/NaCl-wien2k$ phonopy --wien2k -c 
NaCl.struct -d --dim="2 2 2"

_
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_||_||___/
  1.10.5

Python version 3.5.1
Spglib version 1.9.0
Creating displacements
Settings:
  Supercell: [2 2 2]
Spacegroup: Fm-3m (225)
Number of non-equivalent atoms in NaCl.structS-001: 24
Number of non-equivalent atoms in NaCl.structS-002: 24

disp.yaml and supercells have been created.
 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|

On 3/30/2016 4:45 AM, Rajneesh Chaurasiya wrote:

Dear Gavin.

as per your suggestion when i try to install the phonopy-1.10.5 the 
error looks like


File "setup.py", line 88
with open("phonopy/version.py") as w:
^
SyntaxError: invalid syntax

by giving the command line
[ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install
___
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/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Ghost band error in mbj calculation

[tran]

Hi,

you can try to start the mBJ calculation with the electron density
from the GGA+U calculation (before executing runsp_lapw for mBJ,
copy case.clm/sum/up/dn from the GGA+U calculations). Maybe the
QTL-B value at the 1st iteration is smaller such that the
calculation does not stop. This can happen that large QTL-B values
occur only at the 1st or two first iterations and then disappear.

F. Tran

On Friday 2016-04-01 15:34, shamik chakrabarti wrote:


Date: Fri, 1 Apr 2016 15:34:17
From: shamik chakrabarti 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Ghost band error in mbj calculation

Dear wien2k users,
                         I am trying to run an mbj calculation for a spinel
compound. It shows ghost-band error in its first cycle. However, either in
GGA or GGA+U the same struct file showed no error and calculation converge
smoothly. I have check the case.scf2 file & it shows, 

:WARN : QTL-B value eq.  19.18 in Band of energy  -1.72960  ATOM=   38  L=
 1

Any response in this regard is greatly awaited. 

Thanks in advance.

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA

___
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/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Ghost band error in mbj calculation

[shamik chakrabarti]

Dear wien2k users,

 I am trying to run an mbj calculation for a spinel
compound. It shows ghost-band error in its first cycle. However, either in
GGA or GGA+U the same struct file showed no error and calculation converge
smoothly. I have check the case.scf2 file & it shows,

:WARN : QTL-B value eq.  19.18 in Band of energy  -1.72960  ATOM=   38  L=
 1

Any response in this regard is greatly awaited.

Thanks in advance.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
___
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/wien@zeus.theochem.tuwien.ac.at/index.html