Thank you, Ali, for the bug report and Gavin for the analysis! BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is no need to change w2w. I have not done extensive tests, but Tutorial 1 worked in the SP mode.
I hope your calculation will now work too Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca On Sat, Jul 15, 2017 at 1:30 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > 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 > > > _______________________________________________ > 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 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
