[Wien] (no subject)

[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 at computername:~/Desktop$ cd $WIENROOT
username at computername:~/WIEN2k$ 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 at computername:~/WIEN2k$ mv write_inwf_lapw write_inwf_lapw.orig
username at computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw
username at computername:~/WIEN2k$ sed -n 29p write_inwf_lapw
__version__ = "$version: v2.0.0-7-g4c51be8$"
username at 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 at 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 <module>
>     [bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
> TypeError: 'bool' object is not iterable
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