A very interesting inorb and indm file:
4 times the same atom ????
You should have only 1 atom and 1 line !!
And a U of 3 Ry ~ 40 eV forRh-d !!! ????
Am 15.04.2020 um 15:16 schrieb Luc Fruchter:
Dear all,
While running runsp_lapw -orb for GGA+U on Sr2RhO4, I get the following
error at the beginning of cycle 2:
"end-of-file during read, unit 10, file /... case.dmatup"
There is only one error file not empty, uporb.error with "Error in Vorb"
I have run also the same GGA+U on simple cases (TiC, Cu) in the same
way, to exclude general problems, and it worked fine (that is:
initialize from scratch, converge spin-polarized SCF, save result,
initso_lapw, runsp_lapw -orb).
The case.dmatup/dn, .indm and .inorb files are given below.
Should I checked something else ?
Thanks for your help.
___________________________________________________________________________
case.dmatup
3 atom density matrix
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
5.0580883957450E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.7548958095720E-01 6.9247904459190E-02
0.0000000000000E+00 0.0000000000000E+00
6.2740527186540E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.4142400883140E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
6.2740527186540E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.7548958095720E-01 -6.9247904459190E-02
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
5.0580883957450E-01 0.0000000000000E+00
case.dmatdn
3 atom density matrix
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
5.0581004470590E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.7549070948730E-01 6.9248321051420E-02
0.0000000000000E+00 0.0000000000000E+00
6.2740461155770E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.4142358275130E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
6.2740461155770E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.7549070948730E-01 -6.9248321051420E-02
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
5.0581004470590E-01 0.0000000000000E+00
case.inorb :
1 4 0 nmod, natorb, ipt
PRATT 1.0
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
1 nsic 0..AMF, 1..SIC, 2..HFM
3.0 0.0 U J (Ry)
3.0 0.0 U J (Ry)
3.0 0.0 U J (Ry)
3.0 0.0 U J (Ry)
case.indm :
-12.0 Emin cutoff
4 number of atoms
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
0 0 r-index,(l,s) index
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
