Re: [Wien] (no subject)

2017-07-14 Thread Gavin Abo 

There may be two problems.

The first problem could be with wien2wannier.  The WIEN2k 17.1 package 
seems to have a version 1 write_inwf_lapw file:


username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v1.0.0-273-gaf9ce6b$"

The version 1 file might not have supported a spin polarized calculation 
(i.e., may not have took a "-up" flag).


The version 2 file might be needed from github [ 
https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw 
]:


username@computername:~/WIEN2k$ mv write_inwf_lapw write_inwf_lapw.orig
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw

username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v2.0.0-7-g4c51be8$"
username@computername:~/WIEN2k$ chmod 775 write_inwf_lapw

The second problem could be with BerryPI.  The Wien2Wannier 2.0 User’s 
Guide in section "2.13 write_inwf — prepare input file for w2w" on page 
10 [ 
https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf 
] has:


write_inwf [-up|-dn] -bands Nmin Nmax [PROJ [PROJ ...]] (noninteractive)

So "write_inwf -up" is needed to create case.inwfup.

However, in the BerryPI output you can see:

[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27


The "-up" seems to be missing in the command, thus, the:

error while processing def file `upw2w.def': file not found, unit 5, 
file /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup


It seems to me that the file berrypi [ 
https://github.com/spichardo/BerryPI/blob/master/berrypi ] is not able 
to handle the -up flag yet for write_inwf, but I don't know the Python 
language as well as others.  So I could be wrong.


As was mentioned before, maybe a workaround is copy the case.inwf that 
is created to case.inwfup and case.inwfdn [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html 
] or create them with the version 2 write_inwf and then rerun the 
berrypi command again.


On 7/14/2017 1:42 PM, ali ali wrote:

Dear Elias Assman,
I am working on BerryPI code. After completing scf when I want to run 
the berrypi command it gives the following error. I don't know what to 
do know?  I will be very thankful to you if you guide me.

Best Regards
ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6
[ BerryPI ] Spin polarization is activated
[ BerryPI ] Proceed with the k-mesh [6, 6, 6]
[ BerryPI ] Starting BerryPI Automation for 96
[ BerryPI ] New working directory: /home/ccms/WIEN2k/ali/BiFeO3/96
[ BerryPI ]  w2kpath = /home/ccms/storage/code
[ BerryPI ]  pypath = /usr/bin/python2.7
[ BerryPI ]  bppath = /home/ccms/storage/code/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version 1.3.3 (Mar 14, 2016)

[ BerryPI ] Python version: 2.7.1
[ BerryPI ] Numpy version: 1.11.0
[ BerryPI ] Copied 96.struct to 96.ksym
[ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.864   0.864 0.682   0.000   
0.000   0.000

  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 216  k-points generated, ndiv=   6 6   6
KGEN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w
[ BerryPI ] Calling command: cp 96.klist 96.klist_w90
[ BerryPI ] Calling command: x lapw1 -up
 LAPW1 END
118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w
[ BerryPI ] Calling command: x lapw1 -dn
 LAPW1 END
119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w
[ BerryPI ] Determine number of bloch bands in spin-polarized mode 
based on *.scf2(up/dn)

[ BerryPI ]   spin = up
[ BerryPI ] Number of bloch bands is [1, 27]
[ BerryPI ]   spin = dn
[ BerryPI ] Number of bloch bands is [1, 22]
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27

[ BerryPI ] Calling command: write_win
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96

[ BerryPI ]  file 96.scf2up found; will extract the Fermi energy
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4563888312
[ BerryPI ]  Ef = 0.4563888312 Ry
[ BerryPI ]  Fermi energy is written to 96.fermiup
[ BerryPI ] Calling command: x w2w -up
/home/ccms/storage/code/w2wc: error while processing def file 
`upw2w.def': file not found, unit 5, file 
/home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup

0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command   /home/ccms/storage/code/w2wc upw2w.def failed
[ BerryPI ] ERROR: in automation of 96
[ BerryPI ] ERROR --> x w2w -up
Command 'x w2w -up ' returned non-zero exit status 9
Traceback (most recent call last):
  File "/home/ccms/storage/code/SRC_BerryPI/BerryPI/berrypi", line 
914, in

Re: [Wien] question

2017-07-14 Thread Gavin Abo 

Do you have this:

username@computername:~/wiendata/test$ run_lapw -orb -dm
hup: Command not found.
ERROR: option -orb does not exist !
ERROR: option -dm does not exist !

As was posted recently, a non-spin polarized calculation (run_lapw) does 
not have -orb [1].


For DFT+U, you have to use either "runsp_lapw -orb" or "runsp_c_lapw 
-orb" [2].  It says exactly that in the WIEN2k 17.1 usersguide [3] in 
section "4.5.6 Orbital potentials" on page 47 were it has:


/Note, you must run spin-polarized in order to use orbital potentials./

Also, "runsp_c_lapw -h" for example gives:

-dm   ->calculate the density matrix (when -so is set, but -orb is not)

So based on the description, -dm could be used if doing DFT+SO:

runsp_c_lapw -so -dm

but "runsp_c_lapw -so -orb -dm" and "runsp_c_lapw -orb -dm" should be 
incorrect and just "runsp_c_lapw -so -orb" (DFT+SO+U) and "runsp_c_lapw 
-orb", respectively.


[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16072.html
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11670.html

[3] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

On 7/14/2017 8:10 AM, Dj Fati wrote:

Could you please suggest an answer to my question
When i do a calculation on the method GGA+U it gives me error 
option-orb does not exixt

option- dm does not exist
thanks
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Re: [Wien] question

2017-07-14 Thread pieper 

That is VERY little information you give!

I suspect you are an inexperienced user trying to work from the command 
line without having worked at least through the examples of the user 
guide. You don't tell which program you started but the message tells 
you that its the wrong program: it has no -orb and -dm switches.


I suggest you use the w2web interface and the examples in the UG to make 
yourself more familiar with the package ...


Good luck


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


Am 14.07.2017 16:10, schrieb Dj Fati:

Could you please suggest an answer to my question
When i do a calculation on the method GGA+U it gives me error
option-orb does not exixt
option- dm does not exist
thanks
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[Wien] (no subject)

2017-07-14 Thread ali ali 
Dear Elias Assman,
I am working on BerryPI code. After completing scf when I want to run the
berrypi command it gives the following error. I don't know what to do
know?  I will be very thankful to you if you guide me.
Best Regards
ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6
[ BerryPI ] Spin polarization is activated
[ BerryPI ] Proceed with the k-mesh [6, 6, 6]
[ BerryPI ] Starting BerryPI Automation for 96
[ BerryPI ] New working directory: /home/ccms/WIEN2k/ali/BiFeO3/96
[ BerryPI ]  w2kpath = /home/ccms/storage/code
[ BerryPI ]  pypath = /usr/bin/python2.7
[ BerryPI ]  bppath = /home/ccms/storage/code/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version 1.3.3 (Mar 14, 2016)

[ BerryPI ] Python version: 2.7.1
[ BerryPI ] Numpy version: 1.11.0
[ BerryPI ] Copied 96.struct to 96.ksym
[ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.864   0.864   0.682   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 216  k-points generated, ndiv=   6   6   6
KGEN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w
[ BerryPI ] Calling command: cp 96.klist 96.klist_w90
[ BerryPI ] Calling command: x lapw1 -up
 LAPW1 END
118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w
[ BerryPI ] Calling command: x lapw1 -dn
 LAPW1 END
119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w
[ BerryPI ] Determine number of bloch bands in spin-polarized mode based on
*.scf2(up/dn)
[ BerryPI ]   spin = up
[ BerryPI ] Number of bloch bands is [1, 27]
[ BerryPI ]   spin = dn
[ BerryPI ] Number of bloch bands is [1, 22]
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27
[ BerryPI ] Calling command: write_win
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96
[ BerryPI ]  file 96.scf2up found; will extract the Fermi energy
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4563888312
[ BerryPI ]  Ef = 0.4563888312 Ry
[ BerryPI ]  Fermi energy is written to 96.fermiup
[ BerryPI ] Calling command: x w2w -up
/home/ccms/storage/code/w2wc: error while processing def file `upw2w.def':
file not found, unit 5, file /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command   /home/ccms/storage/code/w2wc upw2w.def   failed
[ BerryPI ] ERROR: in automation of 96
[ BerryPI ] ERROR --> x w2w -up
Command 'x w2w -up ' returned non-zero exit status 9
Traceback (most recent call last):
  File "/home/ccms/storage/code/SRC_BerryPI/BerryPI/berrypi", line 914, in

[bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
TypeError: 'bool' object is not iterable
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Re: [Wien] mixed phase of structure in Wien2k

2017-07-14 Thread Dr. K. C. Bhamu 
Dear Prof. Peter,
Any comment will be very helpful for me.

Regards
Bhamu



On Thu, Jul 13, 2017 at 11:45 PM, Dr. K. C. Bhamu 
wrote:

> Dear Prof Peter and Experts,
>
> Suppose a material exists in two phases with the ground state energy
> difference of the order of ~10^-3eV or higher order.
>
>
> Is it possible to simulate a mixed phase calculation for a compound in
> Wien2k? if not then why?
>
> If we can simulate, please let me know the process.
>
> Regards
> Bhamu
>
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[Wien] question

2017-07-14 Thread Dj Fati 
Could you please suggest an answer to my questionWhen i do a calculation on the 
method GGA+U it gives me error option-orb does not exixtoption- dm does not 
existthanks___
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