[Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread kadda AMARA 
dear Lyudmila Dobysheva

thanks for your replay. the problem comes from the the new version of fftw
"fftw-3.3.5".
Best wishes.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-21 Thread Lyudmila Dobysheva 

20.12.2016 22:27, kadda AMARA wrote:

I compiled the WIEN2k_16 withIntel® 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?


Does earlier version give 72 points with the struct file?
Attach the struct file in order that the error (?) could be reproduced.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] init_lapw (kgen) problem in WIEN2k_16

2016-12-20 Thread kadda AMARA 
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:   20.0
 iix,iiy,iiz   4   4   5   50.686256000
   50.68625600063.35782

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  -43mTd
  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: ZrZ=  40.00
  E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -1309.525136  -1309.525593  1.00  1.001.  T
  2S-181.402956   -181.392253  1.00  1.001.  T
  2P*   -166.048737   -166.041238  1.00  1.001.  T
  2P-159.738539   -159.730558  2.00  2.001.  T
  3S -29.718011-29.712360  1.00  1.001.  T
  3P*-24.003787-23.997311  1.00  1.001.  T
  3P -22.999070-22.992888  2.00  2.001.  T
  3D*-12.928958-12.919078  2.00  2.001.  T
  3D -12.745443-12.735596  3.00  3.001.  T
  4S  -4.022468 -3.951987  1.00  1.000.9899  F
  4P* -2.497664 -2.417226  1.00  1.000.9693  F
  4P  -2.368565 -2.285893  2.00  2.000.9640  F
  4D* -0.301518 -0.216006  2.00  0.000.6569  F
  5S  -0.344260 -0.296770  1.00  1.000.1450  F

Atomic configuration for atom: RhZ=  45.00
  E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S   -1692.389584  -1692.388445  1.00  1.001.  T
  2S-245.291143   -245.270370  1.00  1.001.  T
  2P*   -227.098137   -227.083021  1.00  1.001.  T
  2P-216.469422   -216.453254  2.00  2.001.  T
  3S -43.824988-43.813560  1.00  1.001.  T
  3P*-36.707740-36.694498  1.00  1.001.  T
  3P -34.878969-34.866172  2.00  2.001.  T
  3D*-22.284100-22.264527  2.00  2.001.  T
  3D -21.923472-21.903965  3.00  3.001.  T
  4S  -6.090127 -5.997291  1.00  1.000.9990  T
  4P* -3.933755 -3.835827  1.00  1.000.9961  F
  4P  -3.648475 -3.548462  2.00  2.000.9948  F
  4D* -0.493944 -0.383804  2.00  2.000.8832  F
  4D  -0.465311 -0.354986  3.00  1.000.8758  F
  5S  -0.349729 -0.259346  1.00  0.000.2909  F

Atomic configuration for atom: AlZ=  13.00
  E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
  1S-111.054057   -111.050698  1.00  1.001.  T
  2S  -7.944291 -7.940238  1.00  1.000.  T
  2P* -5.135132 -5.129935  1.00  1.000.9995  F
  2P  -5.102692 -5.097508  2.00  2.000.9995  F
  3S  -0.590943 -0.534679  1.00  1.000.4671  F
  3P* -0.221700 -0.163865  1.00  0.000.2446  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 : processo