rubel75/berrypi

Software to study polarization and topological properties of crystalline solids

berrypi's Issues

LinAlgError

I've been trying to run WloopPHI.py, first on TaAs which worked fine, then on different materials, e.g. TaTe4. For the latter I receive the following error which I cannot resolve:

 LAPW1 END
13.269u 0.539s 0:13.97 98.7%	0+0k 11728+163416io 64pf+0w
 LAPW1 END
13.289u 0.575s 0:13.92 99.4%	0+0k 0+163416io 0pf+0w
LAPWSO END
13.801u 0.214s 0:14.08 99.5%	0+0k 8+385224io 0pf+0w
case_name=NbTe4
W2W END
0.261u 0.024s 0:00.29 96.5%	0+0k 0+40io 0pf+0w
case_name=NbTe4
W2W END
0.246u 0.028s 0:00.28 92.8%	0+0k 0+40io 0pf+0w
0.000u 0.005s 0:00.00 0.0%	0+0k 0+16io 0pf+0w
Traceback (most recent call last):
  File "/home/md/rds/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 1078, in <module>
    [bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
  File "/home/md/rds/WIEN2k/SRC_BerryPI/BerryPI/berrypi", line 759, in rawBerryPhase
    pathPhases = mmn2pathphase.main(args)
  File "/home/md/rds/WIEN2k/SRC_BerryPI/BerryPI/mmn2pathphase.py", line 267, in main
    leign, vect = numpy.linalg.eig(L)
  File "<__array_function__ internals>", line 6, in eig
  File "/home/md/.local/lib/python3.7/site-packages/numpy/linalg/linalg.py", line 1317, in eig
    _assert_finite(a)
  File "/home/md/.local/lib/python3.7/site-packages/numpy/linalg/linalg.py", line 208, in _assert_finite
    raise LinAlgError("Array must not contain infs or NaNs")
numpy.linalg.LinAlgError: Array must not contain infs or NaNs
Output will also be written in NbTe4.outputberry

I've tried different locations in the Brillouin zone and various materials, but I end up with the same error above. Is this a known issue and if so, is there a solution to it? As the linalg-library is affected, it is quite difficult for me to see what the problem is and therefore any help would be highly appreciated!

Why this package only supports density functional all-electron package?

I noticed the following description of this package:

BerryPI is a software for the calculation of Berry phase and related properties of solids
(including topological materials) with WIEN2k density functional package.

But I really wonder why this package only supports density functional all-electron package?

Regards,
HZ

Second Weyl point in Te

This isn't an issue but more a general question about "Tutorial 6: Weyl point characterization in Te". I am fairly new to this field and I was wondering whether we shouldn't expect a second Weyl point in Te since they usually come in pairs. The Weyl point that we found here is at Gamma, and I am wondering where I should expect the Weyl point with opposite chirality to be located at.

polarization-orthorhombic

how to calculate the spontaneous polarization for orthorhombic structure by Berry PI software?

Error while installation of BerryPI

Hi all,

While installing BerryPI , I am getting this error..

bzip2: (stdin) is not a bzip2 file.
tar: Child returned status 2
tar: Error is not recoverable: exiting now
./init.sh: line 187: cd: Python-2.7.4: No such file or directory
make: *** No rule to make target 'clean'. Stop.
./init.sh: line 189: ./configure: No such file or directory
make: *** No targets specified and no makefile found. Stop.
make: *** No rule to make target 'install'. Stop.
rm: cannot remove 'Python-2.7.4': No such file or directory
Python 2.7 directory not found
BerryPI initialization can not continue
Aborted

Kindly help me out to solve this issue

Regards
Dr Jisha A Abraham

Non-orthogonal lattice vectors

Distinguish between projections of polarization to

• primitive lattice vectors
• conventional lattice vectors
• cartesian coordinates

Prerequisite check

BerryPI fails after w2w when case.scf file is absent. Need to check for all required files prior to start of lapw1