[Wien] berryPI code

nilofar hadaeghi n.hadaeghi at gmail.com
Sun Sep 6 10:12:25 CEST 2015


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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