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.hadae...@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@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@cm6 YbB6]$ > _______________________________________________ > 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