[Wien] Spin-orbital calculation always stop at LAPW2
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Dec 4 08:47:07 CET 2008
Maybe similar problems as in the other SO problem in the list.
Try to restart by creating a new charge density after initso.
Make sure your case.inst file is ok (maybe you have more inequivalent
sites now!!)
x lstart
x dstart -c
x dstart -c -up
x dstart -c -dn
runsp -so
Lo_wan_2005XW schrieb:
> Dear all,
>
> I am trying to perform the calculation with spin-orbital interaction. So exactly following the userguide,
> I first do the normal scf calculaction without SO-effect. The calculation finish smoothly without any warnning
> in all output and scf files.
>
> Then I save the calculation, and do initso.
>
> After that, I run "runsp_lapw -so"
>
> The calculation always stop at LAPW2:
> --------------------------------------------------------------------------
> LAPW1 END
> LAPW1 END
> LAPWSO END
> L2main - QTL-B Error
>
>> stop error
>
> [1]+ Exit 9 runsp_lapw -so
> ---------------------------------------------------------------------------
>
> From the case.scf2up, I find the following lines:
>
> --------------------------------------------------------------------------
> QTL-B VALUE .EQ. 99.94027 in Band of energy -0.01792 ATOM= 10 L= 0
> Check for ghostbands or EIGENVALUES BELO!
> W 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 0.0!
> 00 CONT 1
> 2 0.270 0.000 CONT 1
> .33996 5 0 gl
> obal 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 choi!
> ces, 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-pa!
> ram with N other choices, napw
> 0 0.213 0.0
> 00 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. directi!
> on 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 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
> 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 4!
> Ry.
> 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 tha
> t 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 C!
> ONT 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 choi
> ces, 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-fil!
> e 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
> M!
> ULT= 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= 78!
> 1 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 RO
> T 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
>
>
> ------------------------------------------------------------------------
> 使用新一代 Windows Live Messenger 轻松交流和共享！ 立刻下载！
> <http://im.live.cn/>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
More information about the Wien
mailing list