[Wien] problem
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sat Dec 1 10:14:59 CET 2012
You cannot simply IGNORE warnings and errors during init_lapw.
Whenever an error occurs, it is quite natural that following steps
(like run_lapw) will not work.
The first WARNINGS after nn means, that your atoms had wrong equivalency and were
automatically regrouped. While this has been fixed automatically, apparently
your case.inst file is now wrong (it should not exist at this moment, but somehow
(previous steps ???) you have it. rm case.inst
Also the message of sgroup needs an investigation !
For "man-made structures" (which are not simple crystals or imported from cif files,...)
I recommend to run manually
x nn
! and if there is an error,
cp case.struct_nn case.struct
x nn
! repeat these two steps until there is no error left. Notice the number of non-equivalent atoms!
x sgroup ! check the outputsgroup file. Most likely you should accept case.struct_sgroup,
! unless you "know what you are doing" (i.e. want to run in a non-standard setting)
x symmetry ! check case.outputs: are the number of sym.ops identically to thos from sgroup ?
any "error" popped up because of "MULTIPLICITY wrong" ???
Once these 3 steps passed, you can initialize also in batch mode
init_lapw -b -......
Am 01.12.2012 06:21, schrieb AJAY SINGH VERMA:
> 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------
More information about the Wien
mailing list