[Wien] ifort compiler options

James Peter jsqdmgleap at gmail.com
Wed Aug 6 19:01:55 CEST 2014 

Hi,
Recently, I recompiled WIEN2k_13 with -O3 option. (I used to use  the
default option O2). The full compiler option is as follows

-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -O3


I calculated the band structure of CsTlCl3 in high symmetry structure
(struct file is attached at the end of the email). It is surprising to find
splitting at  L point and along W-L. After a miserable week, I changed the
compiler option back to O2 and now the splitting at L goes away. A copy of
the bands structures calculated with O3 and O2 options can be downloaded
here https://www.dropbox.com/s/2xu0mx2z31djns0/testup%20copy.pdf.




Title
F   LATTICE,NONEQUIV.ATOMS:  4225_Fm-3m
MODE OF CALC=RELA unit=ang
 20.451758 20.451758 20.451758 90.000000 90.000000 90.000000
ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2
       1: X=0.75000000 Y=0.75000000 Z=0.75000000
Cs         NPT=  781  R0=0.00001000 RMT=   2.50000   Z: 55.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Tl1        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 81.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Tl2        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 81.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT=-2
      -4: X=0.75000000 Y=0.00000000 Z=0.00000000
      -4: X=0.00000000 Y=0.25000000 Z=0.00000000
      -4: X=0.00000000 Y=0.75000000 Z=0.00000000
      -4: X=0.00000000 Y=0.00000000 Z=0.25000000
      -4: X=0.00000000 Y=0.00000000 Z=0.75000000
Cl         NPT=  781  R0=0.00010000 RMT=   2.29      Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
  48      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 0-1 0.00000000
 0-1 0 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       4
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       7
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       9
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      11
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      12
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      15
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      16
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      17
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      18
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      19
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      20
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      21
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      22
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      24
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      25
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      26
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      27
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      28
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      29
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      30
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      31
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      32
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      33
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      34
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      35
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      36
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      37
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      38
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      39
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      40
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      41
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      42
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      43
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      44
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      45
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      46
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      47
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      48
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140806/a5064cec/attachment.htm>

More information about the Wien mailing list