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 <module>
[bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
TypeError: 'bool' object is not iterable
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