Happy new year to all,
Cheng, try to include 4 valence orbitals intead of 3, being the 4th one
the 4f even without use it.
Try yours in this way: (be careful with the format!)
pg Zn with 3d states in valence (as in TM paper)
tm2 2.60
n=Zn c=car
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.00 0.00
4 1 0.00 0.00
3 2 10.00 0.00
4 3 0.00 0.00
2.10 2.30 2.10 2.10
Juan
vorbei wrote:
Hi, All
Happy new year!
I can't visit http://www.eminerals.org/cgi-bin/pseudo_list.cgi?Zn to
get some basic Zn input file,
I am trying to make it myself, but SIESTA always says this:
.......................
atom: Called for Zn (Z = 30)
read_vps: ERROR: You must generate a pseudopotential
read_vps: ERROR: for each L up to 3
Stopping Program from Node: 0
I can't find anything to correct this, Zn.inp as follows:
#
# Zn
#
pg Zn with 3d states in valence (as in TM paper)
tm2 2.60
n=Zn c=car
0.0 0.0 0.0 0.0 0.0 0.0
5 3
4 0 2.00 0.00
4 1 0.00 0.00
3 2 10.00 0.00
4 2 0.00 0.00
4 3 0.00 0.00
3 3 0.00 0.00
2.10 2.30 2.10 2.10
#23456789012345678901234567890123456789012345678901234567890
Some lines in the original FDF:
XC.functional LDA # Exchange-correlation functional
type
XC.authors CA # Particular parametrization of
xc func
SpinPolarized No # Spin unpolarized calculation
MeshCutoff 200. Ry # Equivalent planewave cutoff for
the grid
MaxSCFIterations 100 # Maximum number of SCF
iterations per step
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 3 # Number of SCF steps between
pulay mixing
# Eigenvalue problem: order-N or diagonalization
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 5 K # Temp. for Fermi smearing
Thanks for your help. Or can anyone provide me an usable Zn.inp/psf
Cheng
--
************************************************************
* Juan I. Beltrán *
* Materials Science Institute of Madrid (ICMM-CSIC) *
* Dpt. Particulated Materials *
* Cantoblanco 28049 *
* Madrid *
* Spain *
* [EMAIL PROTECTED] *
* Tlf: +34 91 334 9000 Ext:366 *
* Fax: +34 91 372 0623 *
************************************************************
