Dear wien2k team/users
I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and
wien2k_14.2.
I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO
successfully.
Therefore I applied Berrypi command as below:
>berrypi -o -j -k3:2:2 -p it failed .......... then
>berrypi -o -j -k2:2:2 -p it failed .......... then even with
>berrypi -o -j -k1:1:1 No way,the calculations again crushed.
I attached the file containing my last results herein.
I hope if you can help me.
Thanks a lot for your help.
Yours sincerely
Tarek Hammad.
>berrypi -o -j -k1:1:1
[ 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 [1, 1, 1]
[ BerryPI ] Starting BerryPI Automation for lambda1
[ BerryPI ] New working directory:
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/tutorials/MnI2/lambda1
[ BerryPI ] w2kpath = /home/tarek/software/wien2k_14
[ BerryPI ] pypath = /usr/bin/python2.7
[ BerryPI ] bppath = /home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version 1.3.2 (Feb 17, 2016)
[ BerryPI ] Python version: 2.7.6
[ BerryPI ] Numpy version: 1.8.2
[ BerryPI ] Calling command: rm -f lambda1.broyd*
[ BerryPI ] Copied lambda1.struct to lambda1.ksym
[ BerryPI ] Calling command: echo "0 1 1 1 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: 0.231 0.231 0.244 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)
1 k-points generated, ndiv= 1 1 1
KGEN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
[ BerryPI ] Calling command: cp lambda1.klist lambda1.klist_w90
[ BerryPI ] Calling command: x lapw1 -up -orb
LAPW1 END
92.5u 0.5s 1:33.09 99.9% 0+0k 0+199312io 0pf+0w
[ BerryPI ] Calling command: x lapw1 -dn -orb
LAPW1 END
92.6u 0.5s 1:33.20 100.0% 0+0k 0+199312io 0pf+0w
[ BerryPI ] Calling command: x lapwso -up -orb
LAPWSO END
235.9u 0.6s 3:56.68 99.9% 0+0k 0+197288io 0pf+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, 752]
[ BerryPI ] spin = dn
[ BerryPI ] Number of bloch bands is [1, 752]
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/tarek/software/wien2k_14/write_inwf -mode MMN -bands 1 752
[ BerryPI ] lambda1.win is present and will be removed
... done
[ BerryPI ] Calling command: write_win
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/win2nnkp.py lambda1
[ BerryPI ] file lambda1.scf2up found; will extract the Fermi energy
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2003144317
[ BerryPI ] Ef = 0.2003144317 Ry
[ BerryPI ] lambda1.fermiup is present and will be removed
... done
[ BerryPI ] Fermi energy is written to lambda1.fermiup
[ BerryPI ] Calling command: x w2w -so -up
W2W END
2382.7u 0.5s 39:43.41 99.9% 0+0k 0+122872io 0pf+0w
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/tarek/software/wien2k_14/write_inwf -mode MMN -bands 1 752
[ BerryPI ] lambda1.win is present and will be removed
... done
[ BerryPI ] Calling command: write_win
[ BerryPI ] Calling command: /usr/bin/python2.7
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/win2nnkp.py lambda1
[ BerryPI ] file lambda1.scf2dn found; will extract the Fermi energy
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2003144317
[ BerryPI ] Ef = 0.2003144317 Ry
[ BerryPI ] lambda1.fermidn is present and will be removed
... done
[ BerryPI ] Fermi energy is written to lambda1.fermidn
[ BerryPI ] Calling command: x w2w -so -dn
W2W END
2381.9u 0.3s 39:42.37 99.9% 0+0k 0+122872io 0pf+0w
[ BerryPI ] Calling command: x w2waddsp
>>> (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit
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