[Wien] (no subject)

Sat Jul 15 21:35:46 CEST 2017

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: rubelo at 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 <gsabo at 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 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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