Quoting Charles Chen <[EMAIL PROTECTED]>:
Hi, All Siesta users,
Can anyone help me on this?
I have compiled the gen-basis under Src. Following the manual, I tried
to generate the basis file under Ti/. Then the error comes out like this
[0] MPI Abort by user Aborting program !
[0] Aborting program!
==> Calculation completed for Ti The files necessary to plot the
Basis information for Ti
are now in directory Ti. You can use the Gnuplot
scripts to visualize the PAOs, KB projectors, and other interesting
functions.
*** (Be sure to use gnuplot -persist if using X
*** For postscript output, use the .gps files
mv: cannot stat `ORB.S?.?.Ti': No such file or directory
mv: cannot stat `KB.L?.?.Ti': No such file or directory
mv: cannot stat `CHLOCAL.Ti': No such file or directory
mv: cannot stat `RED_VLOCAL.Ti': No such file or directory
mv: cannot stat `VNA.Ti': No such file or directory
I check the directory, the Ti subdirectory is there and there is some
output files:
kbs.gplot orbs.gplot OUT suborb.gplot Ti.OUT@ vdens.gplot
kbs.gps orbs.gps subkb.gplot Ti.fdf Ti.psf@ vdens.gps
Then I checked OUT and found that it can not find the Ti.psf
Species number: 1 Label: Ti Atomic number: 22
Ground state valence configuration: 4s02 3d02
read_pseudo: ERROR: Pseudopotential file not found: Ti.psf
Stopping Program from Node: 0
But, Ti.psf is there and the file is fine.
Any suggestion?
Thanks!
As far as I remember with gen.basis you should use the Ti.vps (binary format)
and not the .psf text format. The .vps is produced in the pseudo
generation process.
Alexandre
Charles
--
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
NMR Dr. Qiang "Charles" Chen NMR
NMR Department of Physics and Astronomy NMR
NMR University of North Carolina NMR
NMR Phillips Hall, CB#3255 NMR
NMR Chapel Hill, NC 27599-3255 NMR
NMR Tel: 919-962-1571 (O) NMR
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
