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Dear all,<br>
<br>
<br>
While running runsp_lapw -orb for GGA+U on Sr2RhO4, I get the
following error at the beginning of cycle 2:<br>
<br>
"end-of-file during read, unit 10, file /... case.dmatup"<br>
<br>
There is only one error file not empty, uporb.error with "Error in
Vorb"<br>
<br>
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).<br>
<br>
The case.dmatup/dn, .indm and .inorb files are given below.<br>
<br>
Should I checked something else ?<br>
<br>
Thanks for your help.<br>
<br>
___________________________________________________________________________<br>
case.dmatup<br>
<br>
3 atom density matrix<br>
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal
system<br>
5.0580883957450E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
1.7548958095720E-01 6.9247904459190E-02<br>
0.0000000000000E+00 0.0000000000000E+00
6.2740527186540E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
3.4142400883140E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
6.2740527186540E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
1.7548958095720E-01 -6.9247904459190E-02
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
5.0580883957450E-01 0.0000000000000E+00<br>
<br>
case.dmatdn<br>
<br>
3 atom density matrix<br>
2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal
system<br>
5.0581004470590E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
1.7549070948730E-01 6.9248321051420E-02<br>
0.0000000000000E+00 0.0000000000000E+00
6.2740461155770E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
3.4142358275130E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
6.2740461155770E-01 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00<br>
1.7549070948730E-01 -6.9248321051420E-02
0.0000000000000E+00 0.0000000000000E+00<br>
0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00<br>
5.0581004470590E-01 0.0000000000000E+00<br>
<br>
case.inorb :<br>
<br>
1 4 0 nmod, natorb, ipt<br>
PRATT 1.0 <br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
3.0 0.0 U J (Ry)<br>
3.0 0.0 U J (Ry)<br>
3.0 0.0 U J (Ry)<br>
3.0 0.0 U J (Ry)<br>
<br>
case.indm :<br>
<br>
-12.0 Emin cutoff<br>
4 number of atoms<br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
3 1 2 index of atom, number of l, l<br>
0 0 r-index,(l,s) index<br>
<br>
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