[Wien] ifort compiler options
Laurence Marks
L-marks at northwestern.edu
Wed Aug 6 19:26:31 CEST 2014
Sadly, no surprise. Intel sometimes designs ifort for speed more than
accuracy, and they have done some things recently that can reduce accuracy.
Put -O3 immediately after -FR, the order matters. It may be better, or not.
On Aug 6, 2014 12:03 PM, "James Peter" <jsqdmgleap at gmail.com> wrote:
> 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/20140806/47cb09bf/attachment.htm>
More information about the Wien
mailing list