[Wien] init_lapw (kgen) problem in WIEN2k_16

Tue Dec 20 19:27:36 CET 2016

Dear Wien2k users,
I compiled the WIEN2k_16 with Intel® Parallel Studio XE 2016 Cluster
Edition for Linux without any apparent problems, but I had the problem in
running init_lapw. It seems that kgen dont work well (it generate 163
kpoint instead 72 kpoint at least in my example Zr2RhAl full heusler) see
output of init_lapw above. any suggestion please?

[1m next is setrmt  (B [m
 [1m next is nn  (B [m
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           4           4           5   50.6862560000000
   50.6862560000000        63.3578200000000

    ATOM  1  Zr         ATOM  3  Al
 RMT(  1)=2.45000 AND RMT(  3)=2.32000
 SUMS TO 4.77000  LT.  NN-DIST= 5.48695

    ATOM  2  Rh         ATOM  1  Zr
 RMT(  2)=2.48000 AND RMT(  1)=2.45000
 SUMS TO 4.93000  LT.  NN-DIST= 5.48695

    ATOM  3  Al         ATOM  1  Zr
 RMT(  3)=2.32000 AND RMT(  1)=2.45000
 SUMS TO 4.77000  LT.  NN-DIST= 5.48695
NN ENDS
0.004u 0.000s 0:00.00 0.0%	0+0k 0+56io 0pf+0w
 [1m next is sgroup  (B [m
>   sgroup	(20:00:35) 0.000u 0.000s 0:00.00 0.0%	0+0k 0+16io 0pf+0w
  Names of point group: -43m  -43m    Td
  Names of point group: m-3m   4/m -3 2/m   Oh
  Names of point group: m-3m   4/m -3 2/m   Oh
Number and name of space group: 225 (F m -3 m)
 [1m next is symmery  (B [m
>   symmetry	(20:00:35)  SPACE GROUP CONTAINS INVERSION
0.004u 0.000s 0:00.00 0.0%	0+0k 0+80io 0pf+0w
 [1m next is lstart  (B [m
 3 Atoms found: Zr Rh Al
generate atomic configuration for atom 1 : Zr
generate atomic configuration for atom 2 : Rh
generate atomic configuration for atom 3 : Al
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state

Atomic configuration for atom: Zr    Z=  40.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -1309.525136  -1309.525593  1.00  1.00    1.0000  T
  2S    -181.402956   -181.392253  1.00  1.00    1.0000  T
  2P*   -166.048737   -166.041238  1.00  1.00    1.0000  T
  2P    -159.738539   -159.730558  2.00  2.00    1.0000  T
  3S     -29.718011    -29.712360  1.00  1.00    1.0000  T
  3P*    -24.003787    -23.997311  1.00  1.00    1.0000  T
  3P     -22.999070    -22.992888  2.00  2.00    1.0000  T
  3D*    -12.928958    -12.919078  2.00  2.00    1.0000  T
  3D     -12.745443    -12.735596  3.00  3.00    1.0000  T
  4S      -4.022468     -3.951987  1.00  1.00    0.9899  F
  4P*     -2.497664     -2.417226  1.00  1.00    0.9693  F
  4P      -2.368565     -2.285893  2.00  2.00    0.9640  F
  4D*     -0.301518     -0.216006  2.00  0.00    0.6569  F
  5S      -0.344260     -0.296770  1.00  1.00    0.1450  F

Atomic configuration for atom: Rh    Z=  45.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -1692.389584  -1692.388445  1.00  1.00    1.0000  T
  2S    -245.291143   -245.270370  1.00  1.00    1.0000  T
  2P*   -227.098137   -227.083021  1.00  1.00    1.0000  T
  2P    -216.469422   -216.453254  2.00  2.00    1.0000  T
  3S     -43.824988    -43.813560  1.00  1.00    1.0000  T
  3P*    -36.707740    -36.694498  1.00  1.00    1.0000  T
  3P     -34.878969    -34.866172  2.00  2.00    1.0000  T
  3D*    -22.284100    -22.264527  2.00  2.00    1.0000  T
  3D     -21.923472    -21.903965  3.00  3.00    1.0000  T
  4S      -6.090127     -5.997291  1.00  1.00    0.9990  T
  4P*     -3.933755     -3.835827  1.00  1.00    0.9961  F
  4P      -3.648475     -3.548462  2.00  2.00    0.9948  F
  4D*     -0.493944     -0.383804  2.00  2.00    0.8832  F
  4D      -0.465311     -0.354986  3.00  1.00    0.8758  F
  5S      -0.349729     -0.259346  1.00  0.00    0.2909  F

Atomic configuration for atom: Al    Z=  13.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S    -111.054057   -111.050698  1.00  1.00    1.0000  T
  2S      -7.944291     -7.940238  1.00  1.00    0.9999  T
  2P*     -5.135132     -5.129935  1.00  1.00    0.9995  F
  2P      -5.102692     -5.097508  2.00  2.00    0.9995  F
  3S      -0.590943     -0.534679  1.00  1.00    0.4671  F
  3P*     -0.221700     -0.163865  1.00  0.00    0.2446  F
LSTART ENDS
>   inputfiles prepared	(20:00:35)
 [1m inputfiles prepared  (B [m
 [1m next is kgen  (B [m
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.859   0.859   0.859  12.599
 12.599  12.599
         163  k-points generated, ndiv=          12          12          12
KGEN ENDS
 [1m next is dstart  (B [m
>   dstart  -p	(20:00:35) starting parallel dstart at Tue 20 Dec 20:00:35 CET 2016
-------- .machine0 : processors
running dstart in single mode
DSTART ENDS
2.540u 0.004s 0:02.88 88.1%	0+0k 16992+792io 37pf+0w

-----> new Zr2RhAl_AlCu2Mn_PBE_FM.in0 generated
>   dstart -up  -p	(20:00:38) starting parallel dstart at Tue 20 Dec 20:00:38 CET 2016
-------- .machine0 : processors
running dstart in single mode
DSTART ENDS
2.472u 0.008s 0:02.51 98.4%	0+0k 0+784io 0pf+0w
>   dstart -dn  -p	(20:00:41) starting parallel dstart at Tue 20 Dec 20:00:41 CET 2016
-------- .machine0 : processors
running dstart in single mode
DSTART ENDS
2.404u 0.008s 0:02.44 98.3%	0+0k 0+784io 0pf+0w
 [1m  init_lapw finished ok   (B [m
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