<div dir="ltr"><div> I tried to implement this run this command :x w2w -up -so</div><div>but I again faced the following error:</div><div><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>w2wc 000000000042E242 almgen_ 120 almgen.F<br>w2wc 0000000000423E21 l2mmn_ 72 l2mmn.f<br>w2wc 00000000004223C6 MAIN__ 226 main.f<br>w2wc 00000000004038CC Unknown Unknown Unknown<br>libc.so.6 0000003B06621735 Unknown Unknown Unknown<br>w2wc 00000000004037A9 Unknown Unknown Unknown<br>1.859u 12.940s 0:46.40 31.8% 0+0k 2884224+160888io 19pf+0w<br>error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Sep 6, 2015 at 6:09 AM, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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>
<br>
I assume that SCF cycle with SOC + orbital potential is completed error free prior to running BerryPI.<br>
<br>
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>
<br>
Oleg<br>
<div><div class="h5"><br>
<br>
> On Sep 6, 2015, at 04:12, nilofar hadaeghi <<a href="mailto:n.hadaeghi@gmail.com">n.hadaeghi@gmail.com</a>> wrote:<br>
><br>
> Dear all<br>
> I am working on the berryPI code and I have faced the following error.<br>
> Can anyine help me please?<br>
> Best regards,<br>
> [hadaeghi@cm6 YbB6]$ berrypi -o -j -k10:10:10<br>
> [ BerryPI ] +++Version 1.2 (Mar 12, 2014)<br>
><br>
> [ BerryPI ] Python version: 2.7.3<br>
> [ BerryPI ] Numpy version: 1.6.2<br>
> [ BerryPI ] Calculation with an additional orbital potential is activated<br>
> [ BerryPI ] Spin polarization is activated automatically with adding<br>
> orbital potential<br>
> [ BerryPI ] Calculation with spin-orbit coupling is activated<br>
> [ BerryPI ] Proceed with the k-mesh [10, 10, 10]<br>
> Please make sure that W2W is installed before trying to run BerryPI<br>
> [ BerryPI ] Starting BerryPI Automation for YbB6<br>
> [ BerryPI ] New working directory:<br>
> /home/hadaeghi/berry-for-thesis/YbB6/GGA/6/SE=-6/YbB6/YbB6<br>
> [ BerryPI ] w2kpath = /usr/local/codes/wien2k/v14.2<br>
> [ BerryPI ] pypath = /usr/bin/python2.7<br>
> [ BerryPI ] bppath = /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI<br>
> [ BerryPI ] Calling command: rm -f YbB6.broyd*<br>
> [ BerryPI ] Copied YbB6.struct to YbB6.ksym<br>
> [ BerryPI ] Calling command: echo "0 10 10 10 0" | x kgen -fbz<br>
> 1 symmetry operations without inversion<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.802 0.802 0.802 0.000<br>
> 0.000 0.000<br>
> Specify 3 mesh-divisions (n1,n2,n3):<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 1000 k-points generated, ndiv= 10 10 10<br>
> KGEN ENDS<br>
> 0.021u 0.001s 0:00.04 50.0% 0+0k 8+1320io 0pf+0w<br>
> [ BerryPI ] Calling command: cp YbB6.klist YbB6.klist_w90<br>
> [ BerryPI ] Calling command: x lapw1 -up -orb<br>
> LAPW1 END<br>
> 508.786u 14.630s 9:19.76 93.5% 0+0k 1400+1637312io 0pf+0w<br>
> [ BerryPI ] Calling command: x lapw1 -dn -orb<br>
> LAPW1 END<br>
> 501.829u 62.532s 10:30.68 89.4% 0+0k 1376+1794624io 0pf+0w<br>
> [ BerryPI ] Calling command: x lapwso -up -orb<br>
> LAPWSO END<br>
> 302.212u 3.411s 6:10.04 82.5% 0+0k 29552+3724216io 7pf+0w<br>
> [ BerryPI ] Determine number of bloch bands in spin-polarized mode<br>
> based on *.scf2(up/dn)<br>
> [ BerryPI ] spin = up<br>
> [ BerryPI ] Number of bloch bands is [1, 42]<br>
> [ BerryPI ] spin = dn<br>
> [ BerryPI ] Number of bloch bands is [1, 42]<br>
> [ BerryPI ] Calling command: /usr/bin/python2.7<br>
> /usr/local/codes/wien2k/v14.2/write_inwf -mode MMN -bands 1 42<br>
> [ BerryPI ] Calling command: write_win<br>
> [ BerryPI ] Calling command: /usr/bin/python2.7<br>
> /usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/win2nnkp.py YbB6<br>
> [ BerryPI ] file YbB6.scf2up found; will extract the Fermi energy<br>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5478304981<br>
> [ BerryPI ] Ef = 0.5478304981 Ry<br>
> [ BerryPI ] YbB6.fermiup is present and will be removed<br>
> ... done<br>
> [ BerryPI ] Fermi energy is written to YbB6.fermiup<br>
> [ BerryPI ] Calling command: x w2w -so -up<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line<br>
> Source<br>
> w2wc 000000000042D9ED almgen_ 70 almgen.F<br>
> w2wc 0000000000423E21 l2mmn_ 72 l2mmn.f<br>
> w2wc 00000000004223C6 MAIN__ 226 main.f<br>
> w2wc 00000000004038CC Unknown Unknown Unknown<br>
> libc.so.6 0000003B06621735 Unknown Unknown Unknown<br>
> w2wc 00000000004037A9 Unknown Unknown Unknown<br>
> 2.519u 1.093s 0:04.25 84.7% 0+0k 2696+7392io 10pf+0w<br>
> error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed<br>
> [ BerryPI ] ERROR: in automation of YbB6<br>
> [ BerryPI ] ERROR --> x w2w -so -up<br>
> Command 'x w2w -so -up' returned non-zero exit status 9<br>
> Traceback (most recent call last):<br>
> File "/usr/local/codes/wien2k/v14.2/SRC_BerryPI/BerryPI/berrypi",<br>
> line 917, in <module><br>
> [bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)<br>
> TypeError: 'bool' object is not iterable<br>
> [hadaeghi@cm6 YbB6]$<br>
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