[Wien] runsp_c_lapw -orb -p error!
蔡 孟秋
caimengqiu at hotmail.com
Wed May 2 19:33:27 CEST 2007
Thank you very much!
>From: Hua Wu <wu at ph2.uni-koeln.de>
>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] runsp_c_lapw -orb -p error!
>Date: Wed, 2 May 2007 17:52:51 +0200
>
>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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> > > > Wien at zeus.theochem.tuwien.ac.at
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> > >
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