[Wien] problem
AJAY SINGH VERMA
ajay_phy at hotmail.com
Mon Dec 3 08:00:34 CET 2012
Thank you very much for the reply sir, but is it isnot strange that this problem occurs only in a parallel run, not in the serial mode..for the same inputs.
Is there is any problem in parallel scripts...as i am doing some elastic constants problem and run TETRA.job scripts the problem occurs for c11-12, c44, and c66 not in c11+12, c33 and czz (if we run all in parallel,,,,,all works in serial mode)
> Date: Sat, 1 Dec 2012 10:14:59 +0100
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem
>
> 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
> >
> >
> >
> >
> > _______________________________________________
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> > 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
> -----------------------------------------
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> Wien at zeus.theochem.tuwien.ac.at
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