<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1441797186411_12935" dir="ltr"><span id="yui_3_16_0_1_1441797186411_12976">kindly tell how i would get master in wien 2k</span></div><div id="yui_3_16_0_1_1441797186411_12935" dir="ltr"><span id="yui_3_16_0_1_1441797186411_13084">if you have any simple way to tell</span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Wednesday, September 9, 2015 3:17 AM, Oleg Rubel <orubel@lakeheadu.ca> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">I afraid you need to dig into the source code of w2w and see what is going on in these lines.<br clear="none"><br clear="none">Oleg<br clear="none"><br clear="none">> On Sep 8, 2015, at 17:57, nilofar hadaeghi <<a shape="rect" ymailto="mailto:n.hadaeghi@gmail.com" href="mailto:n.hadaeghi@gmail.com">n.hadaeghi@gmail.com</a>> wrote:<br clear="none">> <br clear="none">> I tried to implement this run this command :x w2w -up -so<br clear="none">> but I again faced the following error:<br clear="none">> <br clear="none">> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br clear="none">> Image PC Routine Line Source <br clear="none">> w2wc 000000000042E242 almgen_ 120 almgen.F<br clear="none">> w2wc 0000000000423E21 l2mmn_ 72 l2mmn.f<br clear="none">> w2wc 00000000004223C6 MAIN__ 226 main.f<br clear="none">> w2wc 00000000004038CC Unknown Unknown Unknown<br clear="none">> libc.so.6 0000003B06621735 Unknown Unknown Unknown<br clear="none">> w2wc 00000000004037A9 Unknown Unknown Unknown<br clear="none">> 1.859u 12.940s 0:46.40 31.8% 0+0k 2884224+160888io 19pf+0w<br clear="none">> error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed<br clear="none">> <br clear="none">> On Sun, Sep 6, 2015 at 6:09 AM, Oleg Rubel <<a shape="rect" ymailto="mailto:orubel@lakeheadu.ca" href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br clear="none">> 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.<br clear="none">> <br clear="none">> I assume that SCF cycle with SOC + orbital potential is completed error free prior to running BerryPI.<br clear="none">> <br clear="none">> 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.<br clear="none">> <br clear="none">> Oleg<br clear="none">> <br clear="none">> <br clear="none">> > On Sep 6, 2015, at 04:12, nilofar hadaeghi <<a shape="rect" ymailto="mailto:n.hadaeghi@gmail.com" href="mailto:n.hadaeghi@gmail.com">n.hadaeghi@gmail.com</a>> wrote:<br clear="none">> ><br clear="none">> > Dear all<br clear="none">> > I am working on the berryPI code and I have faced the following error.<br clear="none">> > Can anyine help me please?<br clear="none">> > Best regards,<br clear="none">> > [<a shape="rect" ymailto="mailto:hadaeghi@cm6" href="mailto:hadaeghi@cm6">hadaeghi@cm6</a> YbB6]$ berrypi -o -j -k10:10:10<br clear="none">> > [ BerryPI ] +++Version 1.2 (Mar 12, 2014)<br clear="none">> ><br clear="none">> > [ BerryPI ] Python version: 2.7.3<br clear="none">> > [ BerryPI ] Numpy version: 1.6.2<br clear="none">> > [ BerryPI ] Calculation with an additional orbital potential is activated<br clear="none">> > [ BerryPI ] Spin polarization is activated automatically with adding<br clear="none">> > orbital potential<br clear="none">> > [ BerryPI ] Calculation with spin-orbit coupling is activated<br clear="none">> > [ BerryPI ] Proceed with the k-mesh [10, 10, 10]<br clear="none">> > Please make sure that W2W is installed before trying to run BerryPI<br clear="none">> > [ BerryPI ] Starting BerryPI Automation for YbB6<br clear="none">> > [ BerryPI ] New working directory:<br clear="none">> > /home/hadaeghi/berry-for-thesis/YbB6/GGA/6/SE=-6/YbB6/YbB6<br clear="none">> > [ BerryPI ] w2kpath = /usr/local/codes/wien2k/v14.2<br clear="none">> > [ BerryPI ] pypath = /usr/bin/python2.7<br clear="none">> > [ BerryPI ] bppath = /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI<br clear="none">> > [ BerryPI ] Calling command: rm -f YbB6.broyd*<br clear="none">> > [ BerryPI ] Copied YbB6.struct to YbB6.ksym<br clear="none">> > [ BerryPI ] Calling command: echo "0 10 10 10 0" | x kgen -fbz<br clear="none">> > 1 symmetry operations without inversion<br clear="none">> > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br clear="none">> > length of reciprocal lattice vectors: 0.802 0.802 0.802 0.000<br clear="none">> > 0.000 0.000<br clear="none">> > Specify 3 mesh-divisions (n1,n2,n3):<br clear="none">> > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br clear="none">> > 1000 k-points generated, ndiv= 10 10 10<br clear="none">> > KGEN ENDS<br clear="none">> > 0.021u 0.001s 0:00.04 50.0% 0+0k 8+1320io 0pf+0w<br clear="none">> > [ BerryPI ] Calling command: cp YbB6.klist YbB6.klist_w90<br clear="none">> > [ BerryPI ] Calling command: x lapw1 -up -orb<br clear="none">> > LAPW1 END<br clear="none">> > 508.786u 14.630s 9:19.76 93.5% 0+0k 1400+1637312io 0pf+0w<br clear="none">> > [ BerryPI ] Calling command: x lapw1 -dn -orb<br clear="none">> > LAPW1 END<br clear="none">> > 501.829u 62.532s 10:30.68 89.4% 0+0k 1376+1794624io 0pf+0w<br clear="none">> > [ BerryPI ] Calling command: x lapwso -up -orb<br clear="none">> > LAPWSO END<br clear="none">> > 302.212u 3.411s 6:10.04 82.5% 0+0k 29552+3724216io 7pf+0w<br clear="none">> > [ BerryPI ] Determine number of bloch bands in spin-polarized mode<br clear="none">> > based on *.scf2(up/dn)<br clear="none">> > [ BerryPI ] spin = up<br clear="none">> > [ BerryPI ] Number of bloch bands is [1, 42]<br clear="none">> > [ BerryPI ] spin = dn<br clear="none">> > [ BerryPI ] Number of bloch bands is [1, 42]<br clear="none">> > [ BerryPI ] Calling command: /usr/bin/python2.7<br clear="none">> > /usr/local/codes/wien2k/v14.2/write_inwf -mode MMN -bands 1 42<br clear="none">> > [ BerryPI ] Calling command: write_win<br clear="none">> > [ BerryPI ] Calling command: /usr/bin/python2.7<br clear="none">> > /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/win2nnkp.py YbB6<br clear="none">> > [ BerryPI ] file YbB6.scf2up found; will extract the Fermi energy<br clear="none">> > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5478304981<br clear="none">> > [ BerryPI ] Ef = 0.5478304981 Ry<br clear="none">> > [ BerryPI ] YbB6.fermiup is present and will be removed<br clear="none">> > ... done<br clear="none">> > [ BerryPI ] Fermi energy is written to YbB6.fermiup<br clear="none">> > [ BerryPI ] Calling command: x w2w -so -up<br clear="none">> > forrtl: severe (174): SIGSEGV, segmentation fault occurred<br clear="none">> > Image PC Routine Line<br clear="none">> > Source<br clear="none">> > w2wc 000000000042D9ED almgen_ 70 almgen.F<br clear="none">> > w2wc 0000000000423E21 l2mmn_ 72 l2mmn.f<br clear="none">> > w2wc 00000000004223C6 MAIN__ 226 main.f<br clear="none">> > w2wc 00000000004038CC Unknown Unknown Unknown<br clear="none">> > libc.so.6 0000003B06621735 Unknown Unknown Unknown<br clear="none">> > w2wc 00000000004037A9 Unknown Unknown Unknown<br clear="none">> > 2.519u 1.093s 0:04.25 84.7% 0+0k 2696+7392io 10pf+0w<br clear="none">> > error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed<br clear="none">> > [ BerryPI ] ERROR: in automation of YbB6<br clear="none">> > [ BerryPI ] ERROR --> x w2w -so -up<br clear="none">> > Command 'x w2w -so -up' returned non-zero exit status 9<br clear="none">> > Traceback (most recent call last):<br clear="none">> > File "/usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/berrypi",<br clear="none">> > line 917, in <module><br clear="none">> > [bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)<br clear="none">> > TypeError: 'bool' object is not iterable<br clear="none">> > [<a shape="rect" ymailto="mailto:hadaeghi@cm6" href="mailto:hadaeghi@cm6">hadaeghi@cm6</a> YbB6]$<br clear="none">> > _______________________________________________<br clear="none">> > Wien mailing list<br clear="none">> > <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> > <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> > SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt2536658208" id="yqtfd64297"><br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>