By looking at the error message ' forrtl: severe (24): end-of-file
during read, unit 11, file
/home3/e495/e495/tl439/siesta-4.0b-485/Util/Vibra/Src/big/H2O.FC', It
seems that there is some problem with .FC file.
I think H2O.FC is correct because of right number of row. I should tell
that I calculate the .FC in four parts and then 'cat 1.FC 2.FC 3.FC 4.FC
> H2O.FC' after deleting the first row of 2.FC 3.FC 4.FC
Could anyone suggest what's wrong with this calculation. Thanks.
Regards,
Tao
On 2016-07-28 11:49, T. Liu wrote:
Dear All,
I am using Vibra to calculate the Phonon frequency for ice (supercell
includes 648 atoms). But meet a short error 'Killed'
Here is how I did it, Please suggest me what to do.
Starting from ice unit cell (24 atoms), use fcbuild build a supercell
including 24*3*3*3 = 648 atoms (supercell_1=1 supercell_2=1,
supercell_3=1), calculate the Force constants by only displacing the
atom in the unit cell, get a .FC file with =648*6*24 +1 = 93313 rows.
modify maxa = 648, maxx/y/z=3, recompile vibra, run it and get a very
short error message 'killed'
if I change maxx/y/z=1, then the following error shows up.
....
recoor: 637 13.74701 17.64102 17.82023 1
recoor: 638 11.61543 19.85108 17.82135 1
recoor: 639 22.20267 16.98088 20.72229 1
recoor: 640 14.43389 20.51019 20.71991 1
recoor: 641 12.68131 12.97636 13.19783 2
recoor: 642 18.31772 18.74695 13.14676 2
recoor: 643 18.31898 12.97755 18.91589 2
recoor: 644 12.68097 18.74550 18.96677 2
recoor: 645 15.49943 15.88767 16.05524 2
recoor: 646 21.13456 21.60495 16.05808 2
recoor: 647 21.13570 15.83576 21.82704 2
recoor: 648 15.49918 21.65692 21.82454 2
lxmax = 0
lymax = 0
lzmax = 0
Number of unit cells in Supercell = 1
Eigenvectors = False
Computing Eigenvalues only
forrtl: severe (24): end-of-file during read, unit 11, file
/home3/e495/e495/tl439/siesta-4.0b-485/Util/Vibra/Src/big/H2O.FC
Image PC Routine Line
Source
vibra 0000000000436214 Unknown Unknown
Unknown
vibra 000000000045BD40 Unknown Unknown
Unknown
vibra 0000000000404EE7 Unknown Unknown
Unknown
vibra 0000000000402FDE Unknown Unknown
Unknown
libc.so.6 00002AAAAB182C36 Unknown Unknown
Unknown
vibra 0000000000402EE9 Unknown Unknown
Unknown
Is there any restrictions on max number of atoms for Vibra? what should
I do?
I also tested a small cell (unit cell only, 24 atoms) and it works if
maxa = 648, maxx/y/z=1. If I just change to maxx/y/z=3, it gives me
'Killed'. If I use maxa=24, and it works for both maxx/y/z=3 and
maxx/y/z=1. It seems that there is some restriction on maxasc? Hope I
have described enough clear.
Regards,
Tao
