<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/0fa17cca2a54a5d67a057a2655e9c757c8506171.png?u=2844509"><div>Dear Professor Peter Blaha,<br></div><div></div><div><br></div>Thank you very much for suggestions! I will follow your suggestion and let you know.<div><br></div><div>Regards</div><div><br></div><div>Sandeep<br><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar <<a href="mailto:sandeepk.phy@gmail.com">sandeepk.phy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><img width="0" height="0" class="m_1275139655030250242mailtrack-img" alt="" style="display:flex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div></div><div></div><div>Dear Professor Peter Blaha and WIEN2k Users,</div><div><br></div><div>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:</div><div><br></div><div><div>:WARNING: 0.051 P CORE electrons leak out of MT-sphere !!!!</div><div>:WARNING: touch .lcore and run scf-cycle with core density superposition</div><div>:WARNING: Or: rerun lstart with lower E-core separation energy </div><div>:WARNING: ORBITAL: 2P* -9.194 -9.194</div><div>:WARNING: ORBITAL: 2P -9.126 -9.126</div></div><div><br></div><div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1314 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1288 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1252 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1235 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1221 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1028 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1055 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1084 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1151 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1202 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1068 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1159 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1099 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1171 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1009 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1079 mRy/bohr</div><div>:WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1191 mRy/bohr</div><div>:WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1051 mRy/bohr</div></div><div><br></div><div>But when I took -9.5 Ry, I did not get these warning but this made calculations more expensive. I have some questions below:</div><div><br></div><div>Can I ignore 0.051 P CORE electrons leak out of MT-sphere?</div><div>Is this occurred because of small RMT of P?</div><div>Could you please suggest about RMT of P and cut-off energy for this systems?</div><div><br></div><div>For your convenience , below are the case.struct file (after setrmt_lapwscript)<br></div><div><br></div><div><div>blebleble</div><div>P LATTICE,NONEQUIV.ATOMS 21 33 Pn21a</div><div>MODE OF CALC=RELA unit=bohr</div><div> 38.544744 10.227198 17.311781 90.000000 90.000000 90.000000</div><div>ATOM -1: X=0.50110000 Y=0.26000000 Z=0.79890000</div><div> MULT= 4 ISPLIT= 8</div><div> -1: X=0.49890000 Y=0.76000000 Z=0.20110000</div><div> -1: X=0.99890000 Y=0.76000000 Z=0.29890000</div><div> -1: X=0.00110000 Y=0.26000000 Z=0.70110000</div><div>Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.66740000 Y=0.22780000 Z=0.70570000</div><div> MULT= 4 ISPLIT= 8</div><div> -2: X=0.33260000 Y=0.72780000 Z=0.29430000</div><div> -2: X=0.83260000 Y=0.72780000 Z=0.20570000</div><div> -2: X=0.16740000 Y=0.22780000 Z=0.79430000</div><div>Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -3: X=0.83560000 Y=0.20510000 Z=0.79770000</div><div> MULT= 4 ISPLIT= 8</div><div> -3: X=0.16440000 Y=0.70510000 Z=0.20230000</div><div> -3: X=0.66440000 Y=0.70510000 Z=0.29770000</div><div> -3: X=0.33560000 Y=0.20510000 Z=0.70230000</div><div>Ca2+ NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -4: X=0.55590000 Y=0.26240000 Z=0.42810000</div><div> MULT= 4 ISPLIT= 8</div><div> -4: X=0.44410000 Y=0.76240000 Z=0.57190000</div><div> -4: X=0.94410000 Y=0.76240000 Z=0.92810000</div><div> -4: X=0.05590000 Y=0.26240000 Z=0.07190000</div><div>Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -5: X=0.72160000 Y=0.22120000 Z=0.07230000</div><div> MULT= 4 ISPLIT= 8</div></div><div><div> -5: X=0.27840000 Y=0.72120000 Z=0.92770000</div><div> -5: X=0.77840000 Y=0.72120000 Z=0.57230000</div><div> -5: X=0.22160000 Y=0.22120000 Z=0.42770000</div><div>Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -6: X=0.89200000 Y=0.23680000 Z=0.42960000</div><div> MULT= 4 ISPLIT= 8</div><div> -6: X=0.10800000 Y=0.73680000 Z=0.57040000</div><div> -6: X=0.60800000 Y=0.73680000 Z=0.92960000</div><div> -6: X=0.39200000 Y=0.23680000 Z=0.07040000</div><div>Na1+ NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -7: X=0.90710000 Y=0.25390000 Z=0.08560000</div><div> MULT= 4 ISPLIT= 8</div><div> -7: X=0.09290000 Y=0.75390000 Z=0.91440000</div><div> -7: X=0.59290000 Y=0.75390000 Z=0.58560000</div><div> -7: X=0.40710000 Y=0.25390000 Z=0.41440000</div><div>P 5+ NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -8: X=0.74040000 Y=0.22260000 Z=0.41810000</div><div> MULT= 4 ISPLIT= 8</div><div> -8: X=0.25960000 Y=0.72260000 Z=0.58190000</div><div> -8: X=0.75960000 Y=0.72260000 Z=0.91810000</div><div> -8: X=0.24040000 Y=0.22260000 Z=0.08190000</div><div>P 5+ NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -9: X=0.57620000 Y=0.22380000 Z=0.09030000</div><div> MULT= 4 ISPLIT= 8</div><div> -9: X=0.42380000 Y=0.72380000 Z=0.90970000</div><div> -9: X=0.92380000 Y=0.72380000 Z=0.59030000</div><div> -9: X=0.07620000 Y=0.22380000 Z=0.40970000</div><div> P 5+ NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -10: X=0.83380000 Y=0.27610000 Z=0.05830000</div><div> MULT= 4 ISPLIT= 8</div><div> -10: X=0.16620000 Y=0.77610000 Z=0.94170000</div><div> -10: X=0.66620000 Y=0.77610000 Z=0.55830000</div><div> -10: X=0.33380000 Y=0.27610000 Z=0.44170000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -11: X=0.94530000 Y=0.25880000 Z=0.94200000</div><div> MULT= 4 ISPLIT= 8</div><div> -11: X=0.05470000 Y=0.75880000 Z=0.05800000</div><div> -11: X=0.55470000 Y=0.75880000 Z=0.44200000</div><div> -11: X=0.44530000 Y=0.25880000 Z=0.55800000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -12: X=0.92410000 Y=0.01400000 Z=0.16520000</div><div> MULT= 4 ISPLIT= 8</div><div> -12: X=0.07590000 Y=0.51400000 Z=0.83480000</div><div> -12: X=0.57590000 Y=0.51400000 Z=0.66520000</div><div> -12: X=0.42410000 Y=0.01400000 Z=0.33480000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -13: X=0.92890000 Y=0.47690000 Z=0.18100000</div><div> MULT= 4 ISPLIT= 8</div><div> -13: X=0.07110000 Y=0.97690000 Z=0.81900000</div><div> -13: X=0.57110000 Y=0.97690000 Z=0.68100000</div><div> -13: X=0.42890000 Y=0.47690000 Z=0.31900000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -14: X=0.66980000 Y=0.27580000 Z=0.43740000</div></div><div><div> MULT= 4 ISPLIT= 8</div><div> -14: X=0.33020000 Y=0.77580000 Z=0.56260000</div><div> -14: X=0.83020000 Y=0.77580000 Z=0.93740000</div><div> -14: X=0.16980000 Y=0.27580000 Z=0.06260000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -15: X=0.77500000 Y=0.17050000 Z=0.56700000</div><div> MULT= 4 ISPLIT= 8</div><div> -15: X=0.22500000 Y=0.67050000 Z=0.43300000</div><div> -15: X=0.72500000 Y=0.67050000 Z=0.06700000</div><div> -15: X=0.27500000 Y=0.17050000 Z=0.93300000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -16: X=0.75310000 Y=0.00930000 Z=0.31140000</div><div> MULT= 4 ISPLIT= 8</div><div> -16: X=0.24690000 Y=0.50930000 Z=0.68860000</div><div> -16: X=0.74690000 Y=0.50930000 Z=0.81140000</div><div> -16: X=0.25310000 Y=0.00930000 Z=0.18860000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -17: X=0.77170000 Y=0.46500000 Z=0.34530000</div><div> MULT= 4 ISPLIT= 8</div><div> -17: X=0.22830000 Y=0.96500000 Z=0.65470000</div><div> -17: X=0.72830000 Y=0.96500000 Z=0.84530000</div><div> -17: X=0.27170000 Y=0.46500000 Z=0.15470000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -18: X=0.50110000 Y=0.17200000 Z=0.05660000</div><div> MULT= 4 ISPLIT= 8</div><div> -18: X=0.49890000 Y=0.67200000 Z=0.94340000</div><div> -18: X=0.99890000 Y=0.67200000 Z=0.55660000</div></div><div><div> -18: X=0.00110000 Y=0.17200000 Z=0.44340000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -19: X=0.60710000 Y=0.26860000 Z=0.93750000</div><div> MULT= 4 ISPLIT= 8</div><div> -19: X=0.39290000 Y=0.76860000 Z=0.06250000</div><div> -19: X=0.89290000 Y=0.76860000 Z=0.43750000</div><div> -19: X=0.10710000 Y=0.26860000 Z=0.56250000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -20: X=0.60390000 Y=0.99740000 Z=0.15590000</div><div> MULT= 4 ISPLIT= 8</div><div> -20: X=0.39610000 Y=0.49740000 Z=0.84410000</div><div> -20: X=0.89610000 Y=0.49740000 Z=0.65590000</div><div> -20: X=0.10390000 Y=0.99740000 Z=0.34410000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -21: X=0.58360000 Y=0.45530000 Z=0.18440000</div><div> MULT= 4 ISPLIT= 8</div><div> -21: X=0.41640000 Y=0.95530000 Z=0.81560000</div><div> -21: X=0.91640000 Y=0.95530000 Z=0.68440000</div><div> -21: X=0.08360000 Y=0.45530000 Z=0.31560000</div><div>O 2- NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 4 NUMBER OF SYMMETRY OPERATIONS</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1</div><div>-1 0 0 0.00000000</div><div> 0 1 0 0.50000000</div><div> 0 0-1-0.00000000</div><div> 2</div></div><div><div>-1 0 0 0.50000000</div><div> 0 1 0 0.50000000</div><div> 0 0 1 0.50000000</div><div> 3</div><div> 1 0 0 0.50000000</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.50000000</div><div> 4</div></div><div><br></div><div><br></div><div>Please suggest! I would be thankful to all of you!</div><div><br></div><div><br></div><div>Thanks</div><div><br></div><div>Sandeep</div><div><br></div>-- <br><div dir="ltr" class="m_1275139655030250242gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div><br></div><br></div><br></div><br></div><br></div><br></div><br></div><br></div><br></div><br></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div>