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【求助】WARNING: R0 for atom -1 Z= 22.00 too big 咋回事
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大家好 wien2k新手 请问在计算wien2k user's guide4.3中的例子 我的StructGen是 View only mode -->edit STRUCT file Title: TiO2 Lattice: Type: P Spacegroups from Bilbao Cryst Server Lattice parameters in bohr a=8.681750 b=8.681750 c=5.591610 α=90.000000 β=90.000000 γ=90.000000 Inequivalent Atoms: 2 Atom 1:Ti -1 Z=22.0 RMT=2.0000 Pos 1: x=0.00000000 y=0.00000000 z=0.00000000 Pos 2: x=0.50000000 y=0.50000000 z=0.50000000 Atom 2:O -2 Z=8.0 RMT=1.6000 Pos 1: x=0.30500000 y=0.30500000 z=0.00000000 Pos 2: x=0.69500000 y=0.69500000 z=0.00000000 Pos 3: x=0.80500000 y=0.19500000 z=0.50000000 Pos 4: x=0.19500000 y=0.80500000 z=0.50000000 Number of symmetry operations:16 View only mode -->edit STRUCT file set automatically RMT and continue editing : Reduce RMTs by 0% save file and clean up 将绿色变成粉色 查看structure file中的每个文件 进行修改 TiO2 P LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=bohr 8.681750 8.681750 5.591610 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti-1 NPT= 781 R0=0.00022391 RMT= 2.0000 Z: 22.0 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.30500000 Y=0.30500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.69500000 Y=0.69500000 Z=0.00000000 -2: X=0.80500000 Y=0.19500000 Z=0.50000000 -2: X=0.19500000 Y=0.80500000 Z=0.50000000 O -2 NPT= 781 R0=0.00017913 RMT= 1.6000 Z: 8.0 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 16 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 0.00000000 0 0 1 0.00000000 2 0-1 0 0.50000000 1 0 0 0.50000000 0 0 1 0.50000000 3 0 1 0 0.50000000 -1 0 0 0.50000000 0 0 1 0.50000000 4 -1 0 0 0.50000000 0 1 0 0.50000000 0 0-1 0.50000000 5 1 0 0 0.50000000 0-1 0 0.50000000 0 0-1 0.50000000 6 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 8 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 9 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 10 0 1 0 0.50000000 -1 0 0 0.50000000 0 0-1 0.50000000 11 0-1 0 0.50000000 1 0 0 0.50000000 0 0-1 0.50000000 12 1 0 0 0.50000000 0-1 0 0.50000000 0 0 1 0.50000000 13 -1 0 0 0.50000000 0 1 0 0.50000000 0 0 1 0.50000000 14 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 15 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16 initialize calc.分别进行每一步 但是到I start后显示一下内容 Commandline: x lstart -up Program input is: "13 -6.0 " SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state WARNING: R0 for aSample Text -1 Z= 22.00 too big forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 00000000004A4CF8 Unknown Unknown Unknown Stack trace terminated abnormally. 0.000u 0.002s 0:00.01 0.0% 0+0k 0+136io 0pf+0w Sample Text Continue with 请问我错在哪里 应如何改正呢 view outputst 提示 WARNING: R0 for atom -1 Z= 22.00 too big Check TiO2.outputst for which atom/states the core-leakage occurs and rerun lstart with lower core-seperation energy (or increase RMT) 请教各位应如何改正 谢谢!!! |
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