[Wien] problem
AJAY SINGH VERMA
ajay_phy at hotmail.com
Sat Dec 1 06:21:30 CET 2012
can any body tell me what is the reason of the below error , i am working in a parallel environment it doesn't occurs in serial.
Start for AUTO intialization Styp6__2.0
##########################################
8 Atoms found: Cu Cu Tl Tl Se Se Se Se
generate atomic configuration for atom Cu
generate atomic configuration for atom Cu
generate atomic configuration for atom Tl
generate atomic configuration for atom Tl
generate atomic configuration for atom Se
generate atomic configuration for atom Se
generate atomic configuration for atom Se
generate atomic configuration for atom Se
next is setrmt
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
DSTMAX: 20.0000000000000
iix,iiy,iiz 2 2 2
ATOM 1 Cu ATOM 8 Se
RMT( 1)=2.20000 AND RMT( 8)=2.00000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 2 Cu ATOM 5 Se
RMT( 2)=2.20000 AND RMT( 5)=2.00000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 3 Tl ATOM 8 Se
RMT( 3)=2.30000 AND RMT( 8)=2.00000
SUMS TO 4.30000 LT. NN-DIST= 4.90264
ATOM 4 Tl ATOM 5 Se
RMT( 4)=2.30000 AND RMT( 5)=2.00000
SUMS TO 4.30000 LT. NN-DIST= 4.90264
ATOM 5 Se ATOM 2 Cu
RMT( 5)=2.00000 AND RMT( 2)=2.20000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 6 Se ATOM 1 Cu
RMT( 6)=2.00000 AND RMT( 1)=2.20000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 7 Se ATOM 2 Cu
RMT( 7)=2.00000 AND RMT( 2)=2.20000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 8 Se ATOM 1 Cu
RMT( 8)=2.00000 AND RMT( 1)=2.20000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
NN created a new cutlse2.struct_nn file
0.002u 0.002s 0:01.48 0.0% 0+0k 0+0io 0pf+0w
Original struct file is saved to cutlse2.struct_init
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
DSTMAX: 20.0000000000000
iix,iiy,iiz 2 2 2
NAMED ATOM: Cu1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Tl2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Se3 Z changed to IATNR+999 to determine equivalency
ATOM 1 Cu1 ATOM 3 Se3
RMT( 1)=2.20000 AND RMT( 3)=2.00000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
ATOM 2 Tl2 ATOM 3 Se3
RMT( 2)=2.30000 AND RMT( 3)=2.00000
SUMS TO 4.30000 LT. NN-DIST= 4.90264
ATOM 3 Se3 ATOM 1 Cu1
RMT( 3)=2.00000 AND RMT( 1)=2.20000
SUMS TO 4.20000 LT. NN-DIST= 4.73540
0.000u 0.007s 0:01.28 0.0% 0+0k 0+0io 0pf+0w
> sgroup (23:32:50) 0.000u 0.000s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
Names of point group: 2 2 C2
Names of point group: 2 2 C2
Names of point group: 1 1 C1
Number and name of space group: 43 (F d d 2)
warning: !!! Bravais lattice has changed.
> symmetry (23:32:51) alpha(3) .lt. 89.8; reset to 90.1
0.000u 0.000s 0:00.22 0.0% 0+0k 0+0io 0pf+0w
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (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
NUMBER OF ELECTRONS NE IZ 29.0000000000000 81
NUMBER OF ELECTRONS NE IZ 81.0000000000000 34
0.000u 0.000s 0:00.27 0.0% 0+0k 0+0io 0pf+0w
0.083u 0.058s 0:08.45 1.5% 0+0k 0+0io 0pf+0w
clmextrapol_lapw has generated a new cutlse2.clmsum
0.002u 0.005s 0:00.22 0.0% 0+0k 0+0io 0pf+0w
0.001u 0.003s 0:00.26 0.0% 0+0k 0+0io 0pf+0w
> stop error
>>> (min_lapw) status after run_lapw -I -fc 1.0 -i 60\: 9 -> exit
Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under Styp6__2.0
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