kindly tell how i would get master in wien 2kif you have any simple way to tell
On Wednesday, September 9, 2015 3:17 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: I afraid you need to dig into the source code of w2w and see what is going on in these lines. Oleg > On Sep 8, 2015, at 17:57, nilofar hadaeghi <n.hadae...@gmail.com> wrote: > > I tried to implement this run this command :x w2w -up -so > but I again faced the following error: > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > > w2wc 000000000042E242 almgen_ 120 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 > 1.859u 12.940s 0:46.40 31.8% 0+0k 2884224+160888io 19pf+0w > error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed > > On Sun, Sep 6, 2015 at 6:09 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > 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 > > _______________________________________________ > 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
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