<div dir="ltr">Dear Wien2k users,<br>I compiled the WIEN2k_16 with<span style="font-weight:normal"><font size="2"> Intel® Parallel Studio XE 2016 Cluster Edition for
Linux</font></span> 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?<br><br><pre>[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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