[Wien] seclr4.f

[morteza rafiee]

Dear WIEN community,
  We have encountered the following error after 11 iterations for the case of  surface calculations containing 20-layers:
  Cholesky INFO =         1992
   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
  This is in the case that we had performed successful calculations for the case of 16-layers containing 16 atoms. 
  I will be thankful to everyone who would help us to overcome this problem.
  Below you would find the following information that maybe useful to receive your contributions:
  1) WIEN2k version. 2) Hardware and memory information. 3) param.inc 4):ITE  to emphasize that my structure file is most likely correct. 5):DIS
  Your,
  Morteza Rafiee.
   
  I am running WIEN2k_06.4 (Release 24/8/2006). 
  My hardware is:
  processor       : 0
  vendor_id       : GenuineIntel
  cpu family      : 15
  model           : 4
  model name      :                   Intel(R) Xeon(TM) CPU 3.20GHz
  stepping        : 1
  cpu MHz         : 3200.245
  cache size      : 1024 KB
  fpu             : yes
  fpu_exception   : yes
  cpuid level     : 5
  wp              : yes
  flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm syscall lm constant_tsc pni monitor ds_cpl cid cx16 xtpr
  bogomips        : 6409.92
  clflush size    : 64
  cache_alignment : 128
  address sizes   : 36 bits physical, 48 bits virtual
  power management:
   
  processor       : 1
  vendor_id       : GenuineIntel
  cpu family      : 15
  model           : 4
  model name      :                   Intel(R) Xeon(TM) CPU 3.20GHz
  stepping        : 1
  cpu MHz         : 3200.245
  cache size      : 1024 KB
  fpu             : yes
  fpu_exception   : yes
  cpuid level     : 5
  wp              : yes
  flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm syscall lm constant_tsc pni monitor ds_cpl cid cx16 xtpr
  bogomips        : 6400.83
  clflush size    : 64
  cache_alignment : 128
  address sizes   : 36 bits physical, 48 bits virtual
  power management:
   
   
  My memory is:
  MemTotal:      1028828 kB
  MemFree:        845352 kB
  Buffers:         24996 kB
  Cached:          72244 kB
  SwapCached:          0 kB
  Active:          93592 kB
  Inactive:        43276 kB
  HighTotal:           0 kB
  HighFree:            0 kB
  LowTotal:      1028828 kB
  LowFree:        845352 kB
  SwapTotal:     2931852 kB
  SwapFree:      2931852 kB
  Dirty:               0 kB
  Writeback:           0 kB
  Mapped:          58696 kB
  Slab:            21204 kB
  CommitLimit:   3446264 kB
  Committed_AS:    89244 kB
  PageTables:       3592 kB
  VmallocTotal: 34359738367 kB
  VmallocUsed:    271396 kB
  VmallocChunk: 34359466955 kB
   
  My used parameters are:
  !
  !     Constant parameter definition
  !
        INTEGER            KMAX1START, KMAX2START, KMAX3START, LMAX,  LMMX, LOMAX
        INTEGER            NATO, NDIF,  NGAU, NKPTSTART, NMATMAX,  NRAD
        INTEGER            NSLMAX, NSYM, NUME,NVEC1, NVEC2, NVEC3
        INTEGER            NWAV,NMATIT,NUMEIT,HB,NMATBL,nloat
        PARAMETER          (KMAX1START=   50)
        PARAMETER          (KMAX2START=   50)
        PARAMETER          (KMAX3START=   50)
        PARAMETER          (LMAX=   13)
        PARAMETER          (LMMX=  120)
        PARAMETER          (LOMAX=   3)
        PARAMETER          (NGAU= 2350)
        PARAMETER          (NKPTSTART= 100)
        PARAMETER          (NMATMAX=   3500)
        PARAMETER          (NRAD=  881)
        PARAMETER          (NSLMAX=  5)
        PARAMETER          (NSYM=   48)
        PARAMETER          (NUME=   500)
        PARAMETER          (NVEC1=  25)
        PARAMETER          (NVEC2=  25)
        PARAMETER          (NVEC3=   35)
        PARAMETER          (nloat= 3)
   
  My number of iterations are:
  :ITE001:  1. ITERATION
  :ITE002:  2. ITERATION
  :ITE003:  3. ITERATION
  :ITE004:  4. ITERATION
  :ITE005:  5. ITERATION
  :ITE006:  6. ITERATION
  :ITE007:  7. ITERATION
  :ITE008:  8. ITERATION
  :ITE009:  9. ITERATION
  :ITE010: 10. ITERATION
  :ITE011: 11. ITERATION
   
  My :DIS is as follows:
  :DIS  :  CHARGE DISTANCE       0.1787150
  :DIS  :  CHARGE DISTANCE       0.1580084
  :DIS  :  CHARGE DISTANCE       0.1346429
  :DIS  :  CHARGE DISTANCE       1.1955860
  :DIS  :  CHARGE DISTANCE       0.5412492
  :DIS  :  CHARGE DISTANCE       1.2707034
  :DIS  :  CHARGE DISTANCE       1.3846031
  :DIS  :  CHARGE DISTANCE       1.2863854
  :DIS  :  CHARGE DISTANCE       0.6754428
  :DIS  :  CHARGE DISTANCE       2.0671331
  :DIS  :  CHARGE DISTANCE       2.3132493
   
   
   

 
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