<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false">Dear Wien2k developers and users</div><div dir="ltr" data-setdir="false">I want to converge RKmax for the monolayer MoSi2N4.</div><div dir="ltr" data-setdir="false">For Rkm=6, the scf is converged without problem, but when running the scf with Rkm=7, the error "<span>'LAPW2' - semicore band-ranges too large, ghostbands</span>" appears. I tried with changing muffin tin radii, but the problem remained. I appreciate for any help.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">MoSi2N4 structure is:</div><div dir="ltr" data-setdir="false"><div><div>MoSi2N4</div><div>H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2</div><div>MODE OF CALC=RELA unit=bohr</div><div> 5.502431 5.502431 38.534460 90.000000 90.000000120.000000</div><div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 4</div><div>Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000</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=0.66666666 Y=0.33333334 Z=0.14710600</div><div> MULT= 2 ISPLIT= 4</div><div> -2: X=0.66666668 Y=0.33333334 Z=0.85289400</div><div>Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000</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=0.33333333 Y=0.66666667 Z=0.82807700</div><div> MULT= 2 ISPLIT= 4</div><div> -3: X=0.33333334 Y=0.66666667 Z=0.17192300</div><div>N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000</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=0.66666666 Y=0.33333334 Z=0.93855400</div><div> MULT= 2 ISPLIT= 4</div><div> -4: X=0.66666668 Y=0.33333334 Z=0.06144600</div><div>N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000</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>-------------------------------------------------------------------------------------------</div><div dir="ltr" data-setdir="false">case.in1c is:</div><div dir="ltr" data-setdir="false"><div><div>WFFIL EF=.7144089124451760 Old .1144089124451760 1.5 (WFFIL, WFPRI, ENFIL, SUPWF)</div><div> 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)</div><div> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -4.62 0.0001 STOP 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 1 -2.65 0.0010 CONT 1</div><div> 2 0.30 0.0010 CONT 1</div><div> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -1.07 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 0 0.30 0.0000 CONT 1</div><div> 0 -1.07 0.0010 CONT 1</div><div> 1 0.30 0.0000 CONT 1</div></div><br></div></div></body></html>