[Wien] runsp_c_lapw -orb -p error!
蔡 孟秋
caimengqiu at hotmail.com
Wed May 2 17:35:30 CEST 2007
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.
> >
> >
> >
------------------------------------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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