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<p><font face="Times New Roman">There may be two problems.</font></p>
<p><font face="Times New Roman">The first problem could be with
wien2wannier. The WIEN2k 17.1 package seems to have a version 1
write_inwf_lapw file:<br>
</font></p>
<p>username@computername:~/Desktop$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw<br>
__version__ = "$version: v1.0.0-273-gaf9ce6b$"</p>
<p>The version 1 file might not have supported a spin polarized
calculation (i.e., may not have took a "-up" flag).</p>
<p>The version 2 file might be needed from github [
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw">https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw</a>
]:<br>
</p>
<p>username@computername:~/WIEN2k$ mv write_inwf_lapw
write_inwf_lapw.orig<br>
username@computername:~/WIEN2k$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw">https://raw.githubusercontent.com/wien2wannier/wien2wannier/master/SRC/write_inwf_lapw</a><br>
username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw<br>
__version__ = "$version: v2.0.0-7-g4c51be8$"<br>
username@computername:~/WIEN2k$ chmod 775 write_inwf_lapw<br>
</p>
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 [
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf">https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf</a>
] has:<br>
<br>
write_inwf [-up|-dn] -bands Nmin Nmax [PROJ [PROJ ...]]
(noninteractive)<br>
<br>
So "write_inwf -up" is needed to create case.inwfup.<br>
<br>
However, in the BerryPI output you can see:<br>
<br>
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27<br>
<br>
The "-up" seems to be missing in the command, thus, the:<br>
<br>
error while processing def file `upw2w.def': file not found, unit 5,
file /home/ccms/WIEN2k/ali/BiFeO3/96/96.inwfup<br>
<br>
It seems to me that the file berrypi [
<a class="moz-txt-link-freetext" href="https://github.com/spichardo/BerryPI/blob/master/berrypi">https://github.com/spichardo/BerryPI/blob/master/berrypi</a> ] 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.<br>
<br>
As was mentioned before, maybe a workaround is copy the case.inwf
that is created to case.inwfup and case.inwfdn [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html</a>
] or create them with the version 2 write_inwf and then rerun the
berrypi command again.<br>
<br>
<div class="moz-cite-prefix">On 7/14/2017 1:42 PM, ali ali wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+G0eCOCJcaXCDkzLXSYz9nMgebj-1qN6ApWqzBPVb5qHAhzbA@mail.gmail.com">
<div dir="ltr">
<div>Dear Elias Assman,</div>
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.
<div>Best Regards</div>
<div>
<div>ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6</div>
<div>[ BerryPI ] Spin polarization is activated</div>
<div>[ BerryPI ] Proceed with the k-mesh [6, 6, 6]</div>
<div>[ BerryPI ] Starting BerryPI Automation for 96</div>
<div>[ BerryPI ] New working directory:
/home/ccms/WIEN2k/ali/BiFeO3/96</div>
<div>[ BerryPI ] w2kpath = /home/ccms/storage/code</div>
<div>[ BerryPI ] pypath = /usr/bin/python2.7</div>
<div>[ BerryPI ] bppath =
/home/ccms/storage/code/SRC_BerryPI/BerryPI</div>
<div>[ BerryPI ] +++Version 1.3.3 (Mar 14, 2016)</div>
<div><br>
</div>
<div>[ BerryPI ] Python version: 2.7.1</div>
<div>[ BerryPI ] Numpy version: 1.11.0</div>
<div>[ BerryPI ] Copied 96.struct to 96.ksym</div>
<div>[ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen
-fbz</div>
<div> 1 symmetry operations without inversion</div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify
3 divisions of G)</div>
<div> length of reciprocal lattice vectors: 0.864 0.864
0.682 0.000 0.000 0.000</div>
<div> Specify 3 mesh-divisions (n1,n2,n3):</div>
<div> Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)</div>
<div> 216 k-points generated, ndiv= 6
6 6</div>
<div>KGEN ENDS</div>
<div>0.0u 0.0s 0:00.00 0.0% 0+0k 0+304io 0pf+0w</div>
<div>[ BerryPI ] Calling command: cp 96.klist 96.klist_w90</div>
<div>[ BerryPI ] Calling command: x lapw1 -up </div>
<div> LAPW1 END</div>
<div>118.8u 1.8s 2:00.69 99.9% 0+0k 0+307072io 0pf+0w</div>
<div>[ BerryPI ] Calling command: x lapw1 -dn </div>
<div> LAPW1 END</div>
<div>119.3u 1.9s 2:01.30 99.9% 0+0k 0+303720io 0pf+0w</div>
<div>[ BerryPI ] Determine number of bloch bands in
spin-polarized mode based on *.scf2(up/dn)</div>
<div>[ BerryPI ] spin = up</div>
<div>[ BerryPI ] Number of bloch bands is [1, 27]</div>
<div>[ BerryPI ] spin = dn</div>
<div>[ BerryPI ] Number of bloch bands is [1, 22]</div>
<div>[ BerryPI ] Calling command: /usr/bin/python2.7
/home/ccms/storage/code/write_inwf -mode MMN -bands 1 27</div>
<div>[ BerryPI ] Calling command: write_win </div>
<div>[ BerryPI ] Calling command: /usr/bin/python2.7
/home/ccms/storage/code/SRC_BerryPI/BerryPI/win2nnkp.py 96</div>
<div>[ BerryPI ] file 96.scf2up found; will extract the Fermi
energy</div>
<div>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4563888312</div>
<div>[ BerryPI ] Ef = 0.4563888312 Ry</div>
<div>[ BerryPI ] Fermi energy is written to 96.fermiup</div>
<div>[ BerryPI ] Calling command: x w2w -up </div>
<div>/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</div>
<div>0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div>
<div>error: command /home/ccms/storage/code/w2wc upw2w.def
failed</div>
<div>[ BerryPI ] ERROR: in automation of 96</div>
<div>[ BerryPI ] ERROR --> x w2w -up </div>
<div>Command 'x w2w -up ' returned non-zero exit status 9</div>
<div>Traceback (most recent call last):</div>
<div> File
"/home/ccms/storage/code/SRC_BerryPI/BerryPI/berrypi", line
914, in <module></div>
<div> [bAutomationErrorChk,phasesRaw] =
rawBerryPhase(configFile)</div>
<div>TypeError: 'bool' object is not iterable</div>
</div>
</div>
</blockquote>
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