[Wien] berryPI code

[Oleg Rubel]

The error suggests that "x w2w -so -up" did not go through. Please try to run this command manually in the same directory, just to confirm the error. Also there is a trace back information in your segfault report. I would go into specified lines of the sources code and look for hints.

I assume that SCF cycle with SOC + orbital potential is completed error free prior to running BerryPI.

Also the k-mesh of 10:10:10 is an overkill for the first run. Starting with 4:4:4 and checking convergence while increasing the mesh is more practical.

Oleg


> On Sep 6, 2015, at 04:12, nilofar hadaeghi <n.hadaeghi at gmail.com> wrote:
> 
> Dear all
> I am working on the berryPI code and I have faced the following error.
> Can anyine help me please?
> Best regards,
> [hadaeghi at cm6 YbB6]$ berrypi -o -j -k10:10:10
> [ BerryPI ] +++Version 1.2 (Mar 12, 2014)
> 
> [ BerryPI ] Python version: 2.7.3
> [ BerryPI ] Numpy version: 1.6.2
> [ BerryPI ] Calculation with an additional orbital potential is activated
> [ BerryPI ] Spin polarization is activated automatically with adding
> orbital potential
> [ BerryPI ] Calculation with spin-orbit coupling is activated
> [ BerryPI ] Proceed with the k-mesh [10, 10, 10]
> Please make sure that W2W is installed before trying to run BerryPI
> [ BerryPI ] Starting BerryPI Automation for YbB6
> [ BerryPI ] New working directory:
> /home/hadaeghi/berry-for-thesis/YbB6/GGA/6/SE=-6/YbB6/YbB6
> [ BerryPI ]  w2kpath = /usr/local/codes/wien2k/v14.2
> [ BerryPI ]  pypath = /usr/bin/python2.7
> [ BerryPI ]  bppath = /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI
> [ BerryPI ] Calling command: rm -f YbB6.broyd*
> [ BerryPI ] Copied YbB6.struct to YbB6.ksym
> [ BerryPI ] Calling command: echo "0 10 10 10 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:   0.802   0.802   0.802   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)
>        1000  k-points generated, ndiv=          10          10          10
> KGEN ENDS
> 0.021u 0.001s 0:00.04 50.0%    0+0k 8+1320io 0pf+0w
> [ BerryPI ] Calling command: cp YbB6.klist YbB6.klist_w90
> [ BerryPI ] Calling command: x lapw1 -up -orb
> LAPW1 END
> 508.786u 14.630s 9:19.76 93.5%    0+0k 1400+1637312io 0pf+0w
> [ BerryPI ] Calling command: x lapw1 -dn -orb
> LAPW1 END
> 501.829u 62.532s 10:30.68 89.4%    0+0k 1376+1794624io 0pf+0w
> [ BerryPI ] Calling command: x lapwso -up -orb
> LAPWSO END
> 302.212u 3.411s 6:10.04 82.5%    0+0k 29552+3724216io 7pf+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, 42]
> [ BerryPI ]   spin = dn
> [ BerryPI ]     Number of bloch bands is [1, 42]
> [ BerryPI ] Calling command: /usr/bin/python2.7
> /usr/local/codes/wien2k/v14.2/write_inwf -mode MMN -bands 1 42
> [ BerryPI ] Calling command: write_win
> [ BerryPI ] Calling command: /usr/bin/python2.7
> /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/win2nnkp.py YbB6
> [ BerryPI ]  file YbB6.scf2up found; will extract the Fermi energy
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5478304981
> [ BerryPI ]  Ef = 0.5478304981 Ry
> [ BerryPI ]  YbB6.fermiup is present and will be removed
>             ... done
> [ BerryPI ]  Fermi energy is written to YbB6.fermiup
> [ BerryPI ] Calling command: x w2w -so -up
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> w2wc               000000000042D9ED  almgen_                    70  almgen.F
> w2wc               0000000000423E21  l2mmn_                     72  l2mmn.f
> w2wc               00000000004223C6  MAIN__                    226  main.f
> w2wc               00000000004038CC  Unknown               Unknown  Unknown
> libc.so.6          0000003B06621735  Unknown               Unknown  Unknown
> w2wc               00000000004037A9  Unknown               Unknown  Unknown
> 2.519u 1.093s 0:04.25 84.7%    0+0k 2696+7392io 10pf+0w
> error: command   /usr/local/codes/wien2k/v14.2/w2wc upw2w.def   failed
> [ BerryPI ] ERROR: in automation of YbB6
> [ BerryPI ] ERROR --> x w2w -so -up
> Command 'x w2w -so -up' returned non-zero exit status 9
> Traceback (most recent call last):
>  File "/usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/berrypi",
> line 917, in <module>
>    [bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
> TypeError: 'bool' object is not iterable
> [hadaeghi at cm6 YbB6]$
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