[Wien] linear energy of Re

翠玉 耿 cygeng77 at yahoo.com.cn
Mon Aug 11 07:47:58 CEST 2003


Dear all:

I wonder how to select Re linear energy automatically. Is it just execute run_lapw ¨Cin1new5, once the SCF cycle has converged, from file *.in1new I can get my desired linear energy? am I right? Is there anything else I should do? How about the ¨Cql LIMIT?

The following is the Re.struct and the Re.in1new (after executing run_lapw ¨Cin1new5): 

Re.struct

Title                                                                          

H   LATTICE,NONEQUIV.ATOMS:  1                                                 

MODE OF CALC=RELA unit=bohr                                                    

  5.215740  5.215740  8.428340 90.000000 90.000000120.000000                   

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000

          MULT= 1          ISPLIT= 4

Re         NPT=  781  R0=0.00000500 RMT=    2.4000   Z: 75.0                   

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

  24      NUMBER OF SYMMETRY OPERATIONS

-1 0 0 0.0000000

-1 1 0 0.0000000

 0 0-1 0.0000000

       1

-1 0 0 0.0000000

-1 1 0 0.0000000

 0 0 1 0.0000000

       2

-1 1 0 0.0000000

-1 0 0 0.0000000

 0 0-1 0.0000000

       3

-1 1 0 0.0000000

-1 0 0 0.0000000

 0 0 1 0.0000000

       4

-1 0 0 0.0000000

 0-1 0 0.0000000

 0 0-1 0.0000000

       5

-1 0 0 0.0000000

 0-1 0 0.0000000

 0 0 1 0.0000000

       6

-1 1 0 0.0000000

 0 1 0 0.0000000

 0 0-1 0.0000000

       7

-1 1 0 0.0000000

 0 1 0 0.0000000

 0 0 1 0.0000000

       8

 0-1 0 0.0000000

-1 0 0 0.0000000

 0 0-1 0.0000000

       9

 0-1 0 0.0000000

-1 0 0 0.0000000

 0 0 1 0.0000000

      10

 0 1 0 0.0000000

-1 1 0 0.0000000

 0 0-1 0.0000000

      11

 0 1 0 0.0000000

-1 1 0 0.0000000

 0 0 1 0.0000000

      12

 0-1 0 0.0000000

 1-1 0 0.0000000

 0 0-1 0.0000000

      13

 0-1 0 0.0000000

 1-1 0 0.0000000

 0 0 1 0.0000000

      14

 0 1 0 0.0000000

 1 0 0 0.0000000

 0 0-1 0.0000000

      15

 0 1 0 0.0000000

 1 0 0 0.0000000

 0 0 1 0.0000000

      16

 1-1 0 0.0000000

 0-1 0 0.0000000

 0 0-1 0.0000000

      17

 1-1 0 0.0000000

 0-1 0 0.0000000

 0 0 1 0.0000000

      18

 1 0 0 0.0000000

 0 1 0 0.0000000

 0 0-1 0.0000000

      19

 1 0 0 0.0000000

 0 1 0 0.0000000

 0 0 1 0.0000000

      20

 1-1 0 0.0000000

 1 0 0 0.0000000

 0 0-1 0.0000000

      21

 1-1 0 0.0000000

 1 0 0 0.0000000

 0 0 1 0.0000000

      22

 1 0 0 0.0000000

 1-1 0 0.0000000

 0 0-1 0.0000000

      23

 1 0 0 0.0000000

 1-1 0 0.0000000

 0 0 1 0.0000000

24

 

Re.in1new

WFFIL        (WFPRI, SUPWF)

  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

 .05797   6   0      global e-param with N other choices, napw 

 0    0.089     0.000 CONT 0 

 1    0.222     0.000 CONT 0 

 1   -2.728     0.000 CONT 0 

 2    0.217     0.000 CONT 0 

 3    0.230     0.000 CONT 0 

 3   -2.374     0.000 CONT 0 

K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window

Is it reasonable?




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