Dear Wien2k developers and usersI want to converge RKmax for the monolayer MoSi2N4.For Rkm=6, the scf is converged without problem, but when running the scf with Rkm=7, the error "'LAPW2' - semicore band-ranges too large, ghostbands" appears. I tried with changing muffin tin radii, but the problem remained. I appreciate for any help. MoSi2N4 structure is:MoSi2N4H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2MODE OF CALC=RELA unit=bohr 5.502431 5.502431 38.534460 90.000000 90.000000120.000000ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600 MULT= 2 ISPLIT= 4 -2: X=0.66666668 Y=0.33333334 Z=0.85289400Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700 MULT= 2 ISPLIT= 4 -3: X=0.33333334 Y=0.66666667 Z=0.17192300N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400 MULT= 2 ISPLIT= 4 -4: X=0.66666668 Y=0.33333334 Z=0.06144600N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000-------------------------------------------------------------------------------------------case.in1c is:WFFIL EF=.7144089124451760 Old .1144089124451760 1.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -4.62 0.0001 STOP 1 1 0.30 0.0000 CONT 1 1 -2.65 0.0010 CONT 1 2 0.30 0.0010 CONT 1 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0.0000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.0000 CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0.0000 CONT 1
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
