[Wien] SECLR4 lapw1 error

[Gilles Hug]

Dear All Wienners,
I have lapw1 crashing with a compound like Hf2InC and I have no clue in 
which direction to search for the error.
The struc file works well for other compositions.
Thanks for help
Gilles



This are the dayfile and lapw1.error files :

     start       (mar ao╴ 26 16:45:35 UTC 2003) with lapw0 (20/20 to go)
 >   lapw0 -p    (16:45:35) starting parallel lapw0 at mar ao╴ 26 
16:45:35 UTC 2003
--------
running lapw0 in single mode
10.060u 0.140s 0:10.24 99.6%    0+0k 0+0io 2311pf+0w
 >   lapw1  -p   (16:45:45) starting parallel lapw1 at mar ao╴ 26 
16:45:45 UTC 2003
->  starting parallel LAPW1 jobs at mar ao╴ 26 16:45:45 UTC 2003
running LAPW1 in parallel mode (using .machines)
8 number_of_parallel_jobs
**  LAPW1 crashed!
0.160u 0.260s 9:50.21 0.0%      0+0k 0+0io 25775pf+0w

 >   stop error


**  Error in Parallel LAPW1
**  LAPW1 STOPPED at mar ao╴ 26 16:55:35 UTC 2003
**  check ERROR FILES!
  Cholesky INFO =          1020
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1037
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1041
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1034
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1062
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.


and Struct file
     1020
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1037
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1041
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1034
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  Cholesky INFO =          1062
  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
[hug at master0 hf2inc]$ ls
dstart.def       hf2inc.in2_ls          hf2inc.output1       
hf2inc.scf1_1         hf2inc.vector_4  lapw1_3.def
dstart.error     hf2inc.in2_st          hf2inc.output1_1     
hf2inc.scf1_2         hf2inc.vector_5  lapw1_3.error
fort.95          hf2inc.in2_sy          hf2inc.output1_2     
hf2inc.scf1_3         hf2inc.vector_6  lapw1_4.def
head.diff        hf2inc.inc             hf2inc.output1_3     
hf2inc.scf1_4         hf2inc.vector_7  lapw1_4.error
hf2inc.clmdn     hf2inc.inc_st          hf2inc.output1_4     
hf2inc.scf1_5         hf2inc.vector_8  lapw1_5.def
hf2inc.clmsum    hf2inc.inm             hf2inc.output1_5     
hf2inc.scf1_6         hf2inc.vns       lapw1_5.error
hf2inc.clmup     hf2inc.inm_restart_st  hf2inc.output1_6     
hf2inc.scf1_7         hf2inc.vnsdn     lapw1_6.def
hf2inc.dayfile   hf2inc.inm_st          hf2inc.output1_7     
hf2inc.scf1_8         hf2inc.vorbup    lapw1_6.error
hf2inc.energy    hf2inc.inst            hf2inc.output1_8     
hf2inc.sigma          hf2inc.vrespdn   lapw1_7.def
hf2inc.energy_1  hf2inc.kgen            hf2inc.outputd       
hf2inc.struct         hf2inc.vrespsum  lapw1_7.error
hf2inc.energy_2  hf2inc.klist           hf2inc.outputkgen    
hf2inc.struct_nn      hf2inc.vrespup   lapw1_8.def
hf2inc.energy_3  hf2inc.klist_1         hf2inc.outputnn      
hf2inc.struct_orig    hf2inc.vsp       lapw1_8.error
hf2inc.energy_4  hf2inc.klist_2         hf2inc.outputs       
hf2inc.struct_sgroup  hf2inc.vspdn     lapw1.def
hf2inc.energy_5  hf2inc.klist_3         hf2inc.outputsgroup  
hf2inc.struct_st      hf2inc.vspdn_st  lapw1.error
hf2inc.energy_6  hf2inc.klist_4         hf2inc.outputst      hf2inc.tmp 
            hf2inc.vsp_st    :log
hf2inc.energy_7  hf2inc.klist_5         hf2inc.r2v           
hf2inc.tmpden         kgen.def         lstart.def
hf2inc.energy_8  hf2inc.klist_6         hf2inc.rsigma        
hf2inc.vcoul          lapw0.def        nn.def
hf2inc.in0       hf2inc.klist_7         hf2inc.rsp           hf2inc.vec 
            lapw0.error      nohup.out
hf2inc.in0_st    hf2inc.klist_8         hf2inc.rspdn         
hf2inc.vector         lapw1_1.def      :parallel
hf2inc.in1       hf2inc.klist.tmp       hf2inc.rspup         
hf2inc.vector_1       lapw1_1.error    :parallel_lapw0
hf2inc.in1_st    hf2inc.nsh             hf2inc.scf0          
hf2inc.vector_2       lapw1_2.def      script
hf2inc.in2       hf2inc.output0         hf2inc.scf1          
hf2inc.vector_3       lapw1_2.error    symmetry.def
[hug at master0 hf2inc]$ vi hf2inc.struct

Hf2InC
H   LATTICE,NONEQUIV.ATOMS:  3194_P63/mmc
MODE OF CALC=RELA unit=bohr
   6.238190  6.238190 27.845000 90.000000 90.000000120.000000
ATOM  -1: X=0.33333334 Y=0.66666669 Z=0.08333333
           MULT= 4          ISPLIT= 4
       -1: X=0.66666666 Y=0.33333331 Z=0.91666667
       -1: X=0.66666665 Y=0.33333334 Z=0.58333333
       -1: X=0.33333335 Y=0.66666666 Z=0.41666667
Hf         NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 72.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.66666700 Y=0.33333300 Z=0.25000000
           MULT= 2          ISPLIT= 4
       -2: X=0.33333300 Y=0.66666700 Z=0.75000000
In         NPT=  781  R0=0.00010000 RMT=    1.9000   Z: 49.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 2          ISPLIT= 4
       -3: X=0.00000000 Y=0.00000000 Z=0.50000000
C          NPT=  781  R0=0.00010000 RMT=    1.8000   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000