No subject
Sat Nov 1 09:24:58 CET 2008
--------------------------------------------------------------------------
QTL-B VALUE .EQ. 99.94027 in Band of energy -0.01792 ATOM= 10 L= 0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
---------------------------------------------------------------------------
The in1c-file is
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.33996 5 0 global e-param with N other choices, napw
0 0.198 0.000 CONT 1
0 -2.366 0.000 CONT 1
1 0.229 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.270 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.198 0.000 CONT 1
0 -2.366 0.000 CONT 1
1 0.229 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.270 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.198 0.000 CONT 1
0 -2.366 0.000 CONT 1
1 0.229 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.270 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -2.367 0.000 CONT 1
1 0.233 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.284 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -2.367 0.000 CONT 1
1 0.233 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.284 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -2.367 0.000 CONT 1
1 0.233 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.284 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.171 0.000 CONT 1
1 0.244 0.000 CONT 1
1 -3.656 0.002 STOP 1
2 0.449 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.151 0.000 CONT 1
1 0.235 0.000 CONT 1
1 -3.869 0.002 STOP 1
2 0.347 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.149 0.000 CONT 1
1 0.235 0.000 CONT 1
1 -2.957 0.000 CONT 1
2 0.213 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.142 0.000 CONT 1
1 0.234 0.000 CONT 1
1 -3.165 0.002 STOP 1
2 0.295 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.213 0.000 CONT 1
0 -0.780 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.213 0.000 CONT 1
0 -0.780 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.213 0.000 CONT 1
0 -0.780 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -0.785 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -0.785 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -0.785 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.242 0.000 CONT 1
0 -0.791 0.000 CONT 1
1 0.266 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.242 0.000 CONT 1
0 -0.791 0.000 CONT 1
1 0.266 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.242 0.000 CONT 1
0 -0.791 0.000 CONT 1
1 0.266 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.226 0.000 CONT 1
0 -0.793 0.000 CONT 1
1 0.270 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.226 0.000 CONT 1
0 -0.793 0.000 CONT 1
1 0.270 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.226 0.000 CONT 1
0 -0.793 0.000 CONT 1
1 0.270 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.0 221 emin/emax/nband
My inso file is:
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
0 number of atoms for which RLO is added
0 0 0 0 0 number of atoms for which SO is switch off; atoms
The atom 10, is Mn (Actually in the unit cell there are two Mn, one is spin-up, and the atom 10 is spin-down. So I am very
confuse why the Mn-9 can pass, but Mn-10 has trouble?). From the outputst of normal-calculation, I get
1S -472.43858 -472.43907
2S -54.67902 -54.58678
2P* -46.81988 -46.75101
2P -46.05421 -45.98344
3S -6.39738 -6.16967
3P* -4.15992 -3.93611
3P -4.06622 -3.84341
3D* -0.58024 -0.38465
3D -0.57139 -0.37639
4S -0.39511 -0.35007
When I do the regular scf-calculation, I select -6Ry to separate the valence band and core level.
The 3S is -6.4Ry, which is lower than -6Ry, so I believe 3S is core level. But anyway, since we had been
told by the scf2up-file, "ATOM= 10 L= 0" is in trouble, so I introduce a LO located at -5.9 Ry for atom-9 and atom1
The part of in1c for Mn-atom (atom9 and atom10) is:
.33996 5 0 global e-param with N other choices, napw
0 0.149 0.000 CONT 1
0 -5.900 0.000 CONT 1 (I add this line)
1 0.235 0.000 CONT 1
1 -2.957 0.000 CONT 1
2 0.213 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.142 0.000 CONT 1
0 -5.900 0.000 CONT 1 (I add this line)
1 0.234 0.000 CONT 1
1 -3.165 0.002 STOP 1
2 0.295 0.000 CONT 1
But this modification donot work, I still meet LAPW2-STOP due to QTL-B problem.
QTL-B VALUE .EQ. 16.87406 in Band of energy -3.12654 ATOM= 10 L= 0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
It is still L=0 of ATOM10, but the band of energy change.
So I also put the LO at 2.00 Ry to consider higher S-character, and also change the EMAX in in1c to 4Ry.
The part of in1c for Mn-atom (atom9 and atom10) is:
.33996 5 0 global e-param with N other choices, napw
0 0.149 0.000 CONT 1
0 2.000 0.000 CONT 1 (I add this line)
1 0.235 0.000 CONT 1
1 -2.957 0.000 CONT 1
2 0.213 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.142 0.000 CONT 1
0 2.000 0.000 CONT 1 (I add this line)
1 0.234 0.000 CONT 1
1 -3.165 0.002 STOP 1
2 0.295 0.000 CONT 1
The calculation also stop at LAPW2, now the ERROR-informations in scf2up is:
QTL-B VALUE .EQ. 663.74170 in Band of energy -3.27785 ATOM= 9 L= 0
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
So now the atom9 is in trouble!!!!!
I also put LO at -2.3Ry, but similar to the case mentioned above this selection cannot solve this problem.
I also worry that this is due to I donot set LO in inso-files. SO I try to do it like the following way.
The in1c files of the regular-scf calculation is:
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.33996 5 0 global e-param with N other choices, napw
0 0.198 0.000 CONT 1
0 -2.366 0.000 CONT 1
1 0.229 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.270 0.000 CONT 1
.33996 5 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -2.367 0.000 CONT 1
1 0.233 0.000 CONT 1
1 -0.976 0.000 CONT 1
2 0.284 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.171 0.000 CONT 1
1 0.244 0.000 CONT 1
1 -3.656 0.002 STOP 1
2 0.449 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.151 0.000 CONT 1
1 0.235 0.000 CONT 1
1 -3.869 0.002 STOP 1
2 0.347 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.149 0.000 CONT 1
1 0.235 0.000 CONT 1
1 -2.957 0.000 CONT 1
2 0.213 0.000 CONT 1
.33996 4 0 global e-param with N other choices, napw
0 0.142 0.000 CONT 1
1 0.234 0.000 CONT 1
1 -3.165 0.002 STOP 1
2 0.295 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.213 0.000 CONT 1
0 -0.780 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.203 0.000 CONT 1
0 -0.785 0.000 CONT 1
1 0.265 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.242 0.000 CONT 1
0 -0.791 0.000 CONT 1
1 0.266 0.000 CONT 1
.33996 3 0 global e-param with N other choices, napw
0 0.226 0.000 CONT 1
0 -0.793 0.000 CONT 1
1 0.270 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 221 emin/emax/nband
It is clear that for atom of 1 2 3 4 5 6, there is LO for p-state. So I use the following inso-file when I do the initso
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
6 number of atoms for which RLO is added
1 -0.976 0.000 CONT 1
2 -0.976 0.000 CONT 1
3 -3.656 0.002 STOP 1
4 -3.869 0.002 STOP 1
5 -2.957 0.000 CONT 1
6 -3.165 0.002 STOP 1
0 0 0 0 0 number of atoms for which SO is switch off; atoms
But the same problem still exist, i.e. LAPW2 stop!
Is there any body can help me?
By the way, the struct-file is:
Ca3CoMnO6
R 22 146
RELA
17.261625 17.261625 20.003213 90.000000 90.000000120.000000
ATOM -1: X=0.36210000 Y=0.63790000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ca1 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
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=0.36210000 Z=0.63790000
MULT= 1 ISPLIT= 8
Ca1 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.63790000 Y=0.00000000 Z=0.36210000
MULT= 1 ISPLIT= 8
Ca1 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.13790000 Y=0.86210000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
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=0.13790000 Z=0.86210000
MULT= 1 ISPLIT= 8
Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.86210000 Y=0.50000000 Z=0.13790000
MULT= 1 ISPLIT= 8
Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=.000100000 RMT= 1.85000 Z: 27.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=.000100000 RMT= 1.85000 Z: 27.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Mn1 NPT= 781 R0=.000100000 RMT= 1.90000 Z: 25.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Mn2 NPT= 781 R0=.000100000 RMT= 1.90000 Z: 25.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.03590000 Y=0.70480000 Z=0.83330000
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.83330000 Y=0.03590000 Z=0.70480000
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.70480000 Y=0.83330000 Z=0.03590000
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.16670000 Y=0.29520000 Z=0.96410000
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.96410000 Y=0.16670000 Z=0.29520000
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.29520000 Y=0.96410000 Z=0.16670000
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.46410000 Y=0.79520000 Z=0.66670000
MULT= 1 ISPLIT= 8
O 3 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.66670000 Y=0.46410000 Z=0.79520000
MULT= 1 ISPLIT= 8
O 3 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.79520000 Y=0.66670000 Z=0.46410000
MULT= 1 ISPLIT= 8
O 3 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.33330000 Y=0.20480000 Z=0.53590000
MULT= 1 ISPLIT= 8
O 4 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.53590000 Y=0.33330000 Z=0.20480000
MULT= 1 ISPLIT= 8
O 4 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.20480000 Y=0.53590000 Z=0.33330000
MULT= 1 ISPLIT= 8
O 4 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1 A 1 so. oper. type orig. index
Thank you very much.
Xiangang
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<pre>Dear all,<br><br>I am trying to perform the calculation with spin-orbital interaction. So exactly following the userguide, <br>I first do the normal scf calculaction without SO-effect. The calculation finish smoothly without any warnning <br>in all output and scf files.<br><br>Then I save the calculation, and do initso. <br><br>After that, I run "runsp_lapw -so"<br><br>The calculation always stop at LAPW2:<br>--------------------------------------------------------------------------<br> LAPW1 END<br> LAPW1 END<br>LAPWSO END<br>L2main - QTL-B Error<br> <br>> stop error<br> <br>[1]+ Exit 9 runsp_lapw -so<br>---------------------------------------------------------------------------<br><br>From the case.scf2up, I find the following lines:<br><br>--------------------------------------------------------------------------<br> QTL-B VALUE .EQ. 99.94027 in Band of energy -0.01792 ATOM= 10 L= 0<br> Check for ghostbands or EIGENVALUES BELO!
W XX messages<br> Adjust your Energy-parameters or use -in1new switch, check RMTs !!!<br><br>---------------------------------------------------------------------------<br><br>The in1c-file is<br><br>WFFIL (WFPRI, SUPWF)<br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.198 0.000 CONT 1 <br> 0 -2.366 0.000 CONT 1 <br> 1 0.229 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.270 0.000 CONT 1 <br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.198 0.000 CONT 1 <br> 0 -2.366 0.000 CONT 1 <br> 1 0.229 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.270 0.000 CONT 1 <br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.198 0.000 CONT 1 <br> 0 -2.366 0.000 CONT 1 <br> 1 0.229 0.000 CONT 1 <br> 1 -0.976 0.0!
00 CONT 1 <br> 2 0.270 0.000 CONT 1 <br> .33996 5 0 gl
obal e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -2.367 0.000 CONT 1 <br> 1 0.233 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.284 0.000 CONT 1 <br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -2.367 0.000 CONT 1 <br> 1 0.233 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.284 0.000 CONT 1 <br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -2.367 0.000 CONT 1 <br> 1 0.233 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.284 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.171 0.000 CONT 1 <br> 1 0.244 0.000 CONT 1 <br> 1 -3.656 0.002 STOP 1 <br> 2 0.449 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choi!
ces, napw <br> 0 0.151 0.000 CONT 1 <br> 1 0.235 0.000 CONT 1 <br> 1 -3.869 0.002 STOP 1 <br> 2 0.347 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.149 0.000 CONT 1 <br> 1 0.235 0.000 CONT 1 <br> 1 -2.957 0.000 CONT 1 <br> 2 0.213 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.142 0.000 CONT 1 <br> 1 0.234 0.000 CONT 1 <br> 1 -3.165 0.002 STOP 1 <br> 2 0.295 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.213 0.000 CONT 1 <br> 0 -0.780 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.213 0.000 CONT 1 <br> 0 -0.780 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-pa!
ram with N other choices, napw <br> 0 0.213 0.0
00 CONT 1 <br> 0 -0.780 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -0.785 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -0.785 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -0.785 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.242 0.000 CONT 1 <br> 0 -0.791 0.000 CONT 1 <br> 1 0.266 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.242 0.000 CONT 1 <br> 0 -0.791 0.000 CONT 1 <br> 1 0.266 0.000 CONT 1 <br!
> .33996 3 0 global e-param with N other choices, napw <br> 0 0.242 0.000 CONT 1 <br> 0 -0.791 0.000 CONT 1 <br> 1 0.266 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.226 0.000 CONT 1 <br> 0 -0.793 0.000 CONT 1 <br> 1 0.270 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.226 0.000 CONT 1 <br> 0 -0.793 0.000 CONT 1 <br> 1 0.270 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.226 0.000 CONT 1 <br> 0 -0.793 0.000 CONT 1 <br> 1 0.270 0.000 CONT 1 <br>K-VECTORS FROM UNIT:4 -9.0 3.0 221 emin/emax/nband<br><br><br>My inso file is:<br><br>WFFIL<br> 4 1 0 llmax,ipr,kpot <br> -10.0000 1.50000 emin,emax (output energy window)<br> 0. 0. 1. directi!
on of magnetization (lattice vectors)<br> 0
number of atoms for which RLO is added<br> 0 0 0 0 0 number of atoms for which SO is switch off; atoms<br><br><br>The atom 10, is Mn (Actually in the unit cell there are two Mn, one is spin-up, and the atom 10 is spin-down. So I am very <br>confuse why the Mn-9 can pass, but Mn-10 has trouble?). From the outputst of normal-calculation, I get <br> 1S -472.43858 -472.43907<br> 2S -54.67902 -54.58678<br> 2P* -46.81988 -46.75101<br> 2P -46.05421 -45.98344<br> 3S -6.39738 -6.16967<br> 3P* -4.15992 -3.93611<br> 3P -4.06622 -3.84341<br> 3D* -0.58024 -0.38465<br> 3D -0.57139 -0.37639<br> 4S -0.39511 -0.35007<br><br>When I do the regular scf-calculation, I select -6Ry to separate the valence band and core level.<br>The 3S is -6.4Ry, which is lower than -6Ry, so I believe 3S is core level. But anyway, since we had been <br>told by the scf2!
up-file, "ATOM= 10 L= 0" is in trouble, so I introduce a LO located at -5.9 Ry for atom-9 and atom1<br>The part of in1c for Mn-atom (atom9 and atom10) is:
<br> .33996 5 0 global e-param with N other choices, napw<br> 0 0.149 0.000 CONT 1<br> 0 -5.900 0.000 CONT 1 (I add this line)<br> 1 0.235 0.000 CONT 1<br> 1 -2.957 0.000 CONT 1<br> 2 0.213 0.000 CONT 1<br> .33996 5 0 global e-param with N other choices, napw<br> 0 0.142 0.000 CONT 1<br> 0 -5.900 0.000 CONT 1 (I add this line)<br> 1 0.234 0.000 CONT 1<br> 1 -3.165 0.002 STOP 1<br> 2 0.295 0.000 CONT 1<br><br><br>But this modification donot work, I still meet LAPW2-STOP due to QTL-B problem.<br><br> QTL-B VALUE .EQ. 16.87406 in Band of energy -3.12654 ATOM= 10 L= 0<br> Check for ghostbands or EIGENVALUES BELOW XX messages<br> Adjust your Energy-parameters or use -in1new switch, check RMTs !!! <br><br>It is still L=0 of ATOM10, but the band of energy change.<br><br><br>So I also put the LO at 2.00 Ry to consider higher S-character, and also change the EMAX in in1c to 4!
Ry.<br>The part of in1c for Mn-atom (atom9 and atom10) is:<br><br> .33996 5 0 global e-param with N other choices, napw<br> 0 0.149 0.000 CONT 1<br> 0 2.000 0.000 CONT 1 (I add this line)<br> 1 0.235 0.000 CONT 1<br> 1 -2.957 0.000 CONT 1<br> 2 0.213 0.000 CONT 1<br> .33996 5 0 global e-param with N other choices, napw<br> 0 0.142 0.000 CONT 1<br> 0 2.000 0.000 CONT 1 (I add this line)<br> 1 0.234 0.000 CONT 1<br> 1 -3.165 0.002 STOP 1<br> 2 0.295 0.000 CONT 1<br><br><br>The calculation also stop at LAPW2, now the ERROR-informations in scf2up is:<br><br> QTL-B VALUE .EQ. 663.74170 in Band of energy -3.27785 ATOM= 9 L= 0<br> Check for ghostbands or EIGENVALUES BELOW XX messages<br> Adjust your Energy-parameters or use -in1new switch, check RMTs !!!<br><br>So now the atom9 is in trouble!!!!!<br><br><br>I also put LO at -2.3Ry, but similar to the case mentioned above!
this selection cannot solve this problem.<br><br><br>I also worry tha
t this is due to I donot set LO in inso-files. SO I try to do it like the following way.<br><br>The in1c files of the regular-scf calculation is:<br>WFFIL (WFPRI, SUPWF)<br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.198 0.000 CONT 1 <br> 0 -2.366 0.000 CONT 1 <br> 1 0.229 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.270 0.000 CONT 1 <br> .33996 5 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -2.367 0.000 CONT 1 <br> 1 0.233 0.000 CONT 1 <br> 1 -0.976 0.000 CONT 1 <br> 2 0.284 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.171 0.000 CONT 1 <br> 1 0.244 0.000 CONT 1 <br> 1 -3.656 0.002 STOP 1 <br> 2 0.449 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.151 0.000 C!
ONT 1 <br> 1 0.235 0.000 CONT 1 <br> 1 -3.869 0.002 STOP 1 <br> 2 0.347 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.149 0.000 CONT 1 <br> 1 0.235 0.000 CONT 1 <br> 1 -2.957 0.000 CONT 1 <br> 2 0.213 0.000 CONT 1 <br> .33996 4 0 global e-param with N other choices, napw <br> 0 0.142 0.000 CONT 1 <br> 1 0.234 0.000 CONT 1 <br> 1 -3.165 0.002 STOP 1 <br> 2 0.295 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.213 0.000 CONT 1 <br> 0 -0.780 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.203 0.000 CONT 1 <br> 0 -0.785 0.000 CONT 1 <br> 1 0.265 0.000 CONT 1 <br> .33996 3 0 global e-param with N other choices, napw <br> 0 0.242 0.000 CONT 1 <br> 0 -0.791 0.000 CONT 1 <br> 1 0.266 !
0.000 CONT 1 <br> .33996 3 0 global e-param with N other choi
ces, napw <br> 0 0.226 0.000 CONT 1 <br> 0 -0.793 0.000 CONT 1 <br> 1 0.270 0.000 CONT 1 <br>K-VECTORS FROM UNIT:4 -9.0 2.0 221 emin/emax/nband<br><br>It is clear that for atom of 1 2 3 4 5 6, there is LO for p-state. So I use the following inso-file when I do the initso<br><br>WFFIL<br> 4 1 0 llmax,ipr,kpot <br> -10.0000 1.50000 emin,emax (output energy window)<br> 0. 0. 1. direction of magnetization (lattice vectors)<br> 6 number of atoms for which RLO is added<br> 1 -0.976 0.000 CONT 1<br> 2 -0.976 0.000 CONT 1<br> 3 -3.656 0.002 STOP 1<br> 4 -3.869 0.002 STOP 1<br> 5 -2.957 0.000 CONT 1<br> 6 -3.165 0.002 STOP 1<br> 0 0 0 0 0 number of atoms for which SO is switch off; atoms<br><br><br>But the same problem still exist, i.e. LAPW2 stop!<br><br>Is there any body can help me?<br><br>By the way, the struct-fil!
e is:<br><br>Ca3CoMnO6 <br>R 22 146 <br> RELA <br> 17.261625 17.261625 20.003213 90.000000 90.000000120.000000 <br>ATOM -1: X=0.36210000 Y=0.63790000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Ca1 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.00000000 Y=0.36210000 Z=0.63790000<br> MULT= 1 ISPLIT= 8<br>Ca1 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -3: X=0.63790000 Y=0.00000000 Z=!
0.36210000<br> MULT= 1 ISPLIT= 8<br>Ca1 NPT=
781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -4: X=0.13790000 Y=0.86210000 Z=0.50000000<br> MULT= 1 ISPLIT= 8<br>Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -5: X=0.50000000 Y=0.13790000 Z=0.86210000<br> MULT= 1 ISPLIT= 8<br>Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -6: X=0.86210000 Y=0.50000000 Z=0.13790000<br> MULT= 1 ISPLIT=!
8<br>Ca2 NPT= 781 R0=.000100000 RMT= 2.00000 Z: 20.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Co1 NPT= 781 R0=.000100000 RMT= 1.85000 Z: 27.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT= 8<br>Co2 NPT= 781 R0=.000100000 RMT= 1.85000 Z: 27.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -9: X=0.75000000 Y=0.75000000 Z=0.75000000<br> M!
ULT= 1 ISPLIT= 8<br>Mn1 NPT= 781 R0=.000100000 RMT=
1.90000 Z: 25.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -10: X=0.25000000 Y=0.25000000 Z=0.25000000<br> MULT= 1 ISPLIT= 8<br>Mn2 NPT= 781 R0=.000100000 RMT= 1.90000 Z: 25.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -11: X=0.03590000 Y=0.70480000 Z=0.83330000<br> MULT= 1 ISPLIT= 8<br>O 1 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -12: X=0.83330000 Y=0.03590000 Z=0.70480000<br> MULT= 1 ISPLIT= 8<br>O 1 NPT= 78!
1 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -13: X=0.70480000 Y=0.83330000 Z=0.03590000<br> MULT= 1 ISPLIT= 8<br>O 1 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -14: X=0.16670000 Y=0.29520000 Z=0.96410000<br> MULT= 1 ISPLIT= 8<br>O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -15: X=0.96410000 Y=0.16670000 Z=0.29520000<br> MULT= 1 ISPLIT= 8!
<br>O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000
<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -16: X=0.29520000 Y=0.96410000 Z=0.16670000<br> MULT= 1 ISPLIT= 8<br>O 2 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -17: X=0.46410000 Y=0.79520000 Z=0.66670000<br> MULT= 1 ISPLIT= 8<br>O 3 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -18: X=0.66670000 Y=0.46410000 Z=0.79520000<br> MULT= 1 ISPLIT= 8<br>O 3 NPT= 781 R0=.000100000 RMT= 1!
.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -19: X=0.79520000 Y=0.66670000 Z=0.46410000<br> MULT= 1 ISPLIT= 8<br>O 3 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -20: X=0.33330000 Y=0.20480000 Z=0.53590000<br> MULT= 1 ISPLIT= 8<br>O 4 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -21: X=0.53590000 Y=0.33330000 Z=0.20480000<br> MULT= 1 ISPLIT= 8<br>O 4 NPT= 781 !
R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL RO
T MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -22: X=0.20480000 Y=0.53590000 Z=0.33330000<br> MULT= 1 ISPLIT= 8<br>O 4 NPT= 781 R0=.000100000 RMT= 1.60000 Z: 8.00000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 1 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.0000000<br> 0 1 0 0.0000000<br> 0 0 1 0.0000000<br> 1 A 1 so. oper. type orig. index<br><br>Thank you very much.<br><br>Xiangang<br><br></pre><br /><hr />ʹÓÃÐÂÒ»´ú Windows Live Messenger ÇáËɽ»Á÷ºÍ¹²Ïí£¡ <a href='http://im.live.cn/' target='_new'>Á¢¿ÌÏÂÔØ£¡</a></body>
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