[Wien] dstart error in init_lapw
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Feb 24 08:10:40 CET 2017
Your problem is in lstart.
Try x lstart again.
If the proplem persists, regenerate case.inst:
instgen_lapw
x lstart
Otherwise check compilation of lstart
On 02/24/2017 07:58 AM, Yong Woo Kim wrote:
> Dear Wien2k users,
>
> I have recently upgraded Wien2k from version 14.2 to 16.1.
>
> After the upgrade I have tried to run a calculation on wurtzite ZnO
> structure but got the following error during init_lapw.
>
> [1m next is setrmt (B [m
> [1m next is nn (B [m
> STOP NN ENDS
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
> DSTMAX: 20.000000000000000
> iix,iiy,iiz 4 4 3 24.561903999999998 24.561903999999998 29.501271000000003
>
> ATOM 1 Zn ATOM 2 O
> RMT( 1)=1.93000 AND RMT( 2)=1.66000
> SUMS TO 3.59000 LT. NN-DIST= 3.73028
>
> ATOM 2 O ATOM 1 Zn
> RMT( 2)=1.66000 AND RMT( 1)=1.93000
> SUMS TO 3.59000 LT. NN-DIST= 3.73028
> 0.0u 0.0s 0:00.00 0.0% 0+0k 2176+56io 9pf+0w
> [1m next is sgroup (B [m
>> sgroup (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> Names of point group: 3m1 3m1 C3v
> Names of point group: 3m1 3m1 C3v
> Number and name of space group: 186 (P 63 m c)
> [1m next is symmery (B [m
>> symmetry (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 208+40io 1pf+0w
> [1m next is lstart (B [m
> 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
> Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP LSTART ENDS
>> inputfiles prepared (11:26:29)
> [1m inputfiles prepared (B [m
> [1m next is kgen (B [m
> STOP KGEN ENDS
> 12 symmetry operations without inversion
> inversion added (non-spinpolarized non-so calculation)
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> length of reciprocal lattice vectors: 1.182 1.182 0.639 12.274 12.274 6.638
> 76 k-points generated, ndiv= 12 12 6
> [1m next is dstart (B [m
>> dstart -p (11:26:29) running dstart in single mode
> STOP DSTART - Error
> ** dstart crashed!
> cat: No match.
> 0.0u 0.0s 0:00.01 0.0% 0+0k 2096+48io 5pf+0w
> error: command /home/yw/Downloads/WIEN2K/dstartpara -c dstart.def failed
> [1m n stop error n (B [m
>
>
> The struct file I used was as follows.
>
> ZnO
> H LATTICE,NONEQUIV.ATOMS: 2 186_P63mc
> MODE OF CALC=RELA unit=bohr
> 6.140476 6.140476 9.833757 90.000000 90.000000120.000000
> ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000
> MULT= 2 ISPLIT= 4
> -1: X=0.66666666 Y=0.33333333 Z=0.50000000
> Zn NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 30.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.38200000
> MULT= 2 ISPLIT= 4
> -2: X=0.66666666 Y=0.33333333 Z=0.88200000
> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 12 NUMBER OF SYMMETRY OPERATIONS
> -1 1 0-0.00000001
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 1 0-0.00000001
> 0 1 0-0.00000000
> 0 0 1 0.00000000
> 2
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 3
> 0-1 0 0.00000000
> 1-1 0 0.00000001
> 0 0 1 0.00000000
> 4
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 5
> 1 0 0 0.00000000
> 1-1 0 0.00000001
> 0 0 1 0.00000000
> 6
> 0 1 0-0.00000001
> -1 1 0-0.00000001
> 0 0 1 0.50000000
> 7
> -1 0 0-0.00000001
> -1 1 0-0.00000001
> 0 0 1 0.50000000
> 8
> 0 1 0-0.00000001
> 1 0 0-0.00000000
> 0 0 1 0.50000000
> 9
> 1-1 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 10
> -1 0 0-0.00000001
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 11
> 1-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.50000000
> 12
>
>
> I have tried the calculation before the upgrade as well but at that time this error did not occur.
>
> Any help on why and how to solve this problem would be appreciated. Thank you very much.
>
> Yours Sincerely,
>
> Yong Woo Kim
>
>
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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