[Wien] Regarding structure convergence
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Oct 1 09:29:41 CEST 2018
This core leakage is probably a bit large, even with core superposition
(.lcore)
a) Are you sure that the calculations with E-cut -10 are more expensive
??? The increase should be marginal.
b) Try what happens when O and P spheres are of the same size (reduce O
and increase P) or even swap the O and P radii. If you are using RKmax=7
and increase GMAX (case.in2) to 16, this should be fine.
Make 2 or 3 different calculations and compare the results.
On 9/28/18 9:40 PM, sandeep Kumar wrote:
> Dear Professor Peter Blaha and WIEN2k Users,
>
> I am working on the electronic structure of NaCaPO4 but I am confused
> about RMT and RKMAX for this structure. Actually, the RMT value of P is
> small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got
> these warning:
>
> :WARNING: 0.051 P CORE electrons leak out of MT-sphere !!!!
> :WARNING: touch .lcore and run scf-cycle with core density superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
> :WARNING: ORBITAL: 2P* -9.194 -9.194
> :WARNING: ORBITAL: 2P -9.126 -9.126
>
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1314 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1288 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1252 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1235 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1221 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1026 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1028 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1055 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1084 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1151 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1202 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1068 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1159 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1026 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1099 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1171 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1009 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1079 mRy/bohr
> :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy:
> 0.1191 mRy/bohr
> :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy:
> 0.1051 mRy/bohr
>
> But when I took -9.5 Ry, I did not get these warning but this made
> calculations more expensive. I have some questions below:
>
> Can I ignore 0.051 P CORE electrons leak out of MT-sphere?
> Is this occurred because of small RMT of P?
> Could you please suggest about RMT of P and cut-off energy for this systems?
>
> For your convenience , below are the case.struct file (after
> setrmt_lapwscript)
>
> blebleble
> P LATTICE,NONEQUIV.ATOMS 21 33 Pn21a
> MODE OF CALC=RELA unit=bohr
> 38.544744 10.227198 17.311781 90.000000 90.000000 90.000000
> ATOM -1: X=0.50110000 Y=0.26000000 Z=0.79890000
> MULT= 4 ISPLIT= 8
> -1: X=0.49890000 Y=0.76000000 Z=0.20110000
> -1: X=0.99890000 Y=0.76000000 Z=0.29890000
> -1: X=0.00110000 Y=0.26000000 Z=0.70110000
> Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 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=0.66740000 Y=0.22780000 Z=0.70570000
> MULT= 4 ISPLIT= 8
> -2: X=0.33260000 Y=0.72780000 Z=0.29430000
> -2: X=0.83260000 Y=0.72780000 Z=0.20570000
> -2: X=0.16740000 Y=0.22780000 Z=0.79430000
> Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 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=0.83560000 Y=0.20510000 Z=0.79770000
> MULT= 4 ISPLIT= 8
> -3: X=0.16440000 Y=0.70510000 Z=0.20230000
> -3: X=0.66440000 Y=0.70510000 Z=0.29770000
> -3: X=0.33560000 Y=0.20510000 Z=0.70230000
> Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 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=0.55590000 Y=0.26240000 Z=0.42810000
> MULT= 4 ISPLIT= 8
> -4: X=0.44410000 Y=0.76240000 Z=0.57190000
> -4: X=0.94410000 Y=0.76240000 Z=0.92810000
> -4: X=0.05590000 Y=0.26240000 Z=0.07190000
> Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.72160000 Y=0.22120000 Z=0.07230000
> MULT= 4 ISPLIT= 8
> -5: X=0.27840000 Y=0.72120000 Z=0.92770000
> -5: X=0.77840000 Y=0.72120000 Z=0.57230000
> -5: X=0.22160000 Y=0.22120000 Z=0.42770000
> Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.89200000 Y=0.23680000 Z=0.42960000
> MULT= 4 ISPLIT= 8
> -6: X=0.10800000 Y=0.73680000 Z=0.57040000
> -6: X=0.60800000 Y=0.73680000 Z=0.92960000
> -6: X=0.39200000 Y=0.23680000 Z=0.07040000
> Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.90710000 Y=0.25390000 Z=0.08560000
> MULT= 4 ISPLIT= 8
> -7: X=0.09290000 Y=0.75390000 Z=0.91440000
> -7: X=0.59290000 Y=0.75390000 Z=0.58560000
> -7: X=0.40710000 Y=0.25390000 Z=0.41440000
> P 5+ NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.74040000 Y=0.22260000 Z=0.41810000
> MULT= 4 ISPLIT= 8
> -8: X=0.25960000 Y=0.72260000 Z=0.58190000
> -8: X=0.75960000 Y=0.72260000 Z=0.91810000
> -8: X=0.24040000 Y=0.22260000 Z=0.08190000
> P 5+ NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.57620000 Y=0.22380000 Z=0.09030000
> MULT= 4 ISPLIT= 8
> -9: X=0.42380000 Y=0.72380000 Z=0.90970000
> -9: X=0.92380000 Y=0.72380000 Z=0.59030000
> -9: X=0.07620000 Y=0.22380000 Z=0.40970000
> P 5+ NPT= 781
> R0=.000100000 RMT= 1.32 Z: 15.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.83380000 Y=0.27610000 Z=0.05830000
> MULT= 4 ISPLIT= 8
> -10: X=0.16620000 Y=0.77610000 Z=0.94170000
> -10: X=0.66620000 Y=0.77610000 Z=0.55830000
> -10: X=0.33380000 Y=0.27610000 Z=0.44170000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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 -11: X=0.94530000 Y=0.25880000 Z=0.94200000
> MULT= 4 ISPLIT= 8
> -11: X=0.05470000 Y=0.75880000 Z=0.05800000
> -11: X=0.55470000 Y=0.75880000 Z=0.44200000
> -11: X=0.44530000 Y=0.25880000 Z=0.55800000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.92410000 Y=0.01400000 Z=0.16520000
> MULT= 4 ISPLIT= 8
> -12: X=0.07590000 Y=0.51400000 Z=0.83480000
> -12: X=0.57590000 Y=0.51400000 Z=0.66520000
> -12: X=0.42410000 Y=0.01400000 Z=0.33480000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.92890000 Y=0.47690000 Z=0.18100000
> MULT= 4 ISPLIT= 8
> -13: X=0.07110000 Y=0.97690000 Z=0.81900000
> -13: X=0.57110000 Y=0.97690000 Z=0.68100000
> -13: X=0.42890000 Y=0.47690000 Z=0.31900000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.66980000 Y=0.27580000 Z=0.43740000
> MULT= 4 ISPLIT= 8
> -14: X=0.33020000 Y=0.77580000 Z=0.56260000
> -14: X=0.83020000 Y=0.77580000 Z=0.93740000
> -14: X=0.16980000 Y=0.27580000 Z=0.06260000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.77500000 Y=0.17050000 Z=0.56700000
> MULT= 4 ISPLIT= 8
> -15: X=0.22500000 Y=0.67050000 Z=0.43300000
> -15: X=0.72500000 Y=0.67050000 Z=0.06700000
> -15: X=0.27500000 Y=0.17050000 Z=0.93300000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.75310000 Y=0.00930000 Z=0.31140000
> MULT= 4 ISPLIT= 8
> -16: X=0.24690000 Y=0.50930000 Z=0.68860000
> -16: X=0.74690000 Y=0.50930000 Z=0.81140000
> -16: X=0.25310000 Y=0.00930000 Z=0.18860000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.77170000 Y=0.46500000 Z=0.34530000
> MULT= 4 ISPLIT= 8
> -17: X=0.22830000 Y=0.96500000 Z=0.65470000
> -17: X=0.72830000 Y=0.96500000 Z=0.84530000
> -17: X=0.27170000 Y=0.46500000 Z=0.15470000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.50110000 Y=0.17200000 Z=0.05660000
> MULT= 4 ISPLIT= 8
> -18: X=0.49890000 Y=0.67200000 Z=0.94340000
> -18: X=0.99890000 Y=0.67200000 Z=0.55660000
> -18: X=0.00110000 Y=0.17200000 Z=0.44340000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.60710000 Y=0.26860000 Z=0.93750000
> MULT= 4 ISPLIT= 8
> -19: X=0.39290000 Y=0.76860000 Z=0.06250000
> -19: X=0.89290000 Y=0.76860000 Z=0.43750000
> -19: X=0.10710000 Y=0.26860000 Z=0.56250000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.60390000 Y=0.99740000 Z=0.15590000
> MULT= 4 ISPLIT= 8
> -20: X=0.39610000 Y=0.49740000 Z=0.84410000
> -20: X=0.89610000 Y=0.49740000 Z=0.65590000
> -20: X=0.10390000 Y=0.99740000 Z=0.34410000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 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=0.58360000 Y=0.45530000 Z=0.18440000
> MULT= 4 ISPLIT= 8
> -21: X=0.41640000 Y=0.95530000 Z=0.81560000
> -21: X=0.91640000 Y=0.95530000 Z=0.68440000
> -21: X=0.08360000 Y=0.45530000 Z=0.31560000
> O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0 1 0 0.50000000
> 0 0-1-0.00000000
> 2
> -1 0 0 0.50000000
> 0 1 0 0.50000000
> 0 0 1 0.50000000
> 3
> 1 0 0 0.50000000
> 0 1 0 0.00000000
> 0 0-1 0.50000000
> 4
>
>
> Please suggest! I would be thankful to all of you!
>
>
> Thanks
>
> Sandeep
>
> --
> Dr. Sandeep Kumar (Postdoctoral Research Fellow)
> Institute for Nanotechnology & Advanced Materials,
> Department of Chemistry,
> Bar-Ilan University, Ramat-Gan 52900, Israel
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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