[Wien] Regarding structure convergence
sandeep Kumar
sandeepk.phy at gmail.com
Fri Sep 28 21:40:49 CEST 2018
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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