[Wien] Problems with parallel hybrid functional calculation

[Paul Fons]

Hi All,
  I am trying to run a hybrid functional calculation on a 96 atom system using PBE0.  I successfully used a PBE functional using the test machines file below that is a hybrid k-point/MPI parallel job.  While I posted a day ago about a failure due to missing ibz fbz files when I attempted to use the web interface, this time, I strictly used the terminal.  The output is shown below.  There were no problems with the fbz/ibz file generation, however, the run still terminated with an error.  The error was that case.vectorhf_old was not found.  I am not sure where this file show have been generated or why it was not.  I expect this calculation to take some time to run and am planning on using 96-cores for the real PBE0 calculation, but at the moment, I am in troubleshooting mode.  Does anyone have any idea of what might have gone wrong.  I used a shifted 2x2x2 MP grid and 770 bands as I have 1536 electrons.

Thanks,
	     Paul Fons


(.machines file)

lapw0:localhost:24
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
1:localhost:2
#1:draco-ib:12
granularity:1
extrafine:1


TERMINAL OUTPUT

matstud at gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>init_hf_lapw
:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
         Bandranges (emin - emax) and occupancy:
:BAN00759: 759    0.353028    0.368374  2.00000000
:BAN00760: 760    0.354099    0.369025  2.00000000
:BAN00761: 761    0.357944    0.370696  2.00000000
:BAN00762: 762    0.360732    0.374369  2.00000000
:BAN00763: 763    0.362890    0.377049  2.00000000
:BAN00764: 764    0.366857    0.378864  2.00000000
:BAN00765: 765    0.370671    0.382529  2.00000000
:BAN00766: 766    0.374310    0.386296  2.00000000
:BAN00767: 767    0.379037    0.388138  2.00000000
:BAN00768: 768    0.383069    0.392822  1.61356106
:BAN00769: 769    0.387515    0.396096  0.38643894
:BAN00770: 770    0.392627    0.399987  0.00000000
:BAN00771: 771    0.396049    0.406404  0.00000000
:BAN00772: 772    0.399687    0.414211  0.00000000
:BAN00773: 773    0.410564    0.422211  0.00000000
:BAN00774: 774    0.419101    0.430560  0.00000000
        Energy to separate low and high energystates:   -0.09012


:NOE  : NUMBER OF ELECTRONS          =1536.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.3906577224
You must set NBAND to at least  NB_occ + 1  and you have 1536.00 electrons
edit aCGT.inhf …   (SET NUMBER OF BANDS TO 770)
PS: For very accurate calc. and large NBAND you may have to increase EMAX in aCGT.in1 by hand

Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? 
n
 This script runs   x kgen   twice and generates equivalent meshes in the
 IBZ and FBZ.



KGEN ENDS
KGEN ENDS
How many k-points in full BZ?
If you type 0 you can give 3 numbers for nx,ny,nz
0
How many in x?
2
How many in y?
2
How many in z?
2
Do you want to shift? (yes=1, no=0)
1
           1  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.246   0.245   0.247   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)
           4  k-points generated, ndiv=           2           2           2
KGEN ENDS
0.002u 0.008s 0:00.07 0.0%	0+0k 24+128io 0pf+0w
           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:   0.246   0.245   0.247   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)
           8  k-points generated, ndiv=           2           2           2
KGEN ENDS
0.000u 0.008s 0:00.39 0.0%	0+0k 72+40io 0pf+0w
aCGT.in0_grr and aCGT.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf  ...  
matstud at gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>run_lapw -hf -p
 LAPW0 END
 LAPW0 END
 LAPW1 END
mv: cannot stat `aCGT.vector': No such file or directory
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
mv: cannot stat `aCGT.vectorhf_old': No such file or directory
forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031
Image              PC                Routine            Line        Source             
lapw2c             0000000000648027  Unknown               Unknown  Unknown
lapw2c             0000000000669FF3  Unknown               Unknown  Unknown
lapw2c             0000000000482FEE  outp_                     180  outp.f
lapw2c             00000000004701EC  l2main_                  2125  l2main_tmp_.F
lapw2c             000000000047CEA5  MAIN__                    607  lapw2_tmp_.F
lapw2c             000000000040407E  Unknown               Unknown  Unknown
libc.so.6          000000343F61ED5D  Unknown               Unknown  Unknown
lapw2c             0000000000403F89  Unknown               Unknown  Unknown

>   stop error
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