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tinkie0411

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[交流] 【求助】WARNING: R0 for atom -1 Z= 22.00 too big 咋回事

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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1楼 2011-02-07 23:27:11

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

苦行客

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引用回帖:

5楼: Originally posted by yh3166 at 2012-03-27 08:55:17
WARNING: R0 for atom -1 Z= 22.00 too big
看它说的  你的-1号原子 R0太大把R0=0.00022391  改小点

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
      MULT= 2       ISPLIT= 8
   -1:  ...

请问这个R0在哪儿改？