[Wien] berryPI code
Aftab Khan
aftabfsa at yahoo.com
Wed Sep 9 14:38:23 CEST 2015
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 <orubel at 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.hadaeghi at 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 <orubel at 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.hadaeghi at 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 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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