[Wien] Berrypi_GGA+U+SO

[tarek]

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.




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>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