[Wien] runsp_c_lapw -orb -p error!
Hua Wu
wu at ph2.uni-koeln.de
Wed May 2 17:52:51 CEST 2007
there exists an inconsistence in the *.indm and *inorb
files. density matrix of Atom 5 (Ni4) is required by
the *inorb, but was not calculated by *.indm.
good luck -- H. Wu
On Wednesday 02 May 2007 17:35, 蔡 孟秋 wrote:
> Dear Prof. P. Blaha and wien2k user:
> As you mentioned in the prior mail,we can carry out the
> LDA+U calculation for non-ferromagmic case with the script
> runsp_c_lapw. I first setup our calculations as spinpolarized
> using a non-spinpolarized version of the XC-potential 13
> (GGA96) instead of 5 in case.in0.Then I run the command
> runsp_c_lapw -orb -p. In the first circle, there is no any
> error,but in the second circle, the error is coming for lapw1
> crashed. I have do it for a long time,could you helpe for
> this?
>
> Thank you in advance!
> Meng-Qiu Cai
>
> PS;
>
> case.struct
> Title
> P LATTICE,NONEQUIV.ATOMS: 13 47 Pmmm
> RELA
> 14.417916 14.417916 7.208958 90.000000 90.000000 90.000000
> ATOM -1: X=0.75000000 Y=0.75000000 Z=0.50000000
> MULT= 4 ISPLIT= 8
> -1: X=0.25000000 Y=0.25000000 Z=0.50000000
> -1: X=0.25000000 Y=0.75000000 Z=0.50000000
> -1: X=0.75000000 Y=0.25000000 Z=0.50000000
> Bi1 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 83.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.00000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni3 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni4 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.00000000 Y=0.75000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -6: X=0.00000000 Y=0.25000000 Z=0.00000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -7: X=0.75000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -7: X=0.25000000 Y=0.00000000 Z=0.00000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM -8: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 3 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.50000000 Y=0.75000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -9: X=0.50000000 Y=0.25000000 Z=0.00000000
> O 4 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -10: X=0.50000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 5 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.75000000 Y=0.50000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -11: X=0.25000000 Y=0.50000000 Z=0.00000000
> O 6 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 0.0000000 1.0000000 0.0000000
> -1.0000000 0.0000000 0.0000000
> ATOM -12: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 7 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 8 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 3
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 4
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 5
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 6
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 7
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 8
>
> case.inorb
> 1 4 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 2 1 2 iatom nlorb, lorb
> 3 1 2 iatom nlorb, lorb
> 4 1 2
> 5 1 2
> 1 nsic 0..AFM, 1..SIC, 2..HFM
> 0.37 0.00 U J (Ry) Note: we recommend to use U_eff
> = U-J and J=0
> 0.37 0.00 U J
> 0.37 0.00
> 0.37 0.00
>
> case.indm
>
> -9. Emin cutoff energy
> 4 number of atoms for which density
> matrix is calculated
> 1 1 2 index of 1st atom, number of L's, L1
> 2 1 2 dtto for 2nd atom, repeat NATOM times
> 3 1 2
> 4 1 2
> 0 0 r-index, (l,s)index
> ~
>
> >From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> >Reply-To: A Mailing list for WIEN2k users
>
> <wien at zeus.theochem.tuwien.ac.at>
>
> >To: A Mailing list for WIEN2k users
> > <wien at zeus.theochem.tuwien.ac.at> Subject: Re: [Wien]
> > case.tmp1
> >Date: Tue, 01 May 2007 20:15:39 +0200
> >
> >No, case.tmpM1 does not need to be removed.
> >
> >I hope you are aware that NEWT is the "least" recommended
> > option for structure optimization. PORT (as long as forces
> > are well converged with respect of k-mesh and RKmax) or NEW1
> > are much more "userfriendly", since they try to determine
> > the steps automatically.
> >
> >John Appleton schrieb:
> > > Dear Prof. P. Blaha and Prof. L. Marks
> > > I wish to ask a question about the NEWT option in
> > > mini. On the FAQ page it states that if a force changes
> > > sign when using NEWT, delta must be reduced in case.inM
> > > and case.tmpM must be removed. However, there is another
> > > file named case.tmpM1. Should that be removed as well?
> > > Thank you.
> > > J. A.
>
> --------------------------------------------------------------
>----------
>
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> >
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