[Ape-users] Palladium pseudopotential

[Zhou, Chenggang]

Dear All,

Very nice to join the APE group.  Previously, I was using ATOM utility to
generate pseudopotentials for SIESTA. Yesterday I found APE...it looks very
great than ATOM..but I am a little confused on the usage.

I had installed APE on my computer and the test of Cu runs pretty good.

Now, my question is, how to generate a GOOD pseudopotential for Palladium
with excellent transferability?

I modified the input file from the sample of Cu, something like that:

========================================================

##################################################
Title = "Palladium"
CalculationMode = ae
Verbose = 40
UnitsInput = 1
UnitsOutput = 2

##################################################
# Hamiltonian
##################################################
WaveEquation = schrodinger
SpinMode = polarized

XFunctional = gga_x_pbe
CFunctional = gga_c_pbe

##################################################
# Specie
##################################################
NuclearCharge = 46

%Orbitals
"Xe"
 5 | 0 | 0 | 0
 5 | 1 | 0 | 0
 4 | 2 | 10 | 0
 4 | 3 | 0 | 0
%

...

=========================================================

I didn't change the rest lines.

When I run $ape < Pd.ae

the following errors appear:

=======================================================
ape < Pd.ae
         APE - Atomic Pseudopotentials Engine - Version 0.7.2

              Program started on 2007/05/06 at 20:23:34

Calculation Type:
  Atomic Calculation

Setting units
  Input units system:  Atomic Units
  Output units system: Atomic Rydberg Units

Initializing Wave-Equations Integrator
  Stepping function: Embedded 8th order Runge-Kutta Prince-Dormand
                     method with 9th order error estimate
  ODE Integrator tolerance:  1.000E-07
  ODE Integrator maximum number of steps:   5000
  ODE Integrator minimum step size:  1.000E-15

Reading info about the atom
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
ape                0000000000406427  Unknown               Unknown  Unknown
ape                0000000000409568  Unknown               Unknown  Unknown
ape                0000000000418352  Unknown               Unknown  Unknown
ape                000000000041B2DC  Unknown               Unknown  Unknown
ape                000000000041D9AE  Unknown               Unknown  Unknown
ape                0000000000422B1A  Unknown               Unknown  Unknown
ape                00000000004872AF  Unknown               Unknown  Unknown
ape                00000000004A2415  Unknown               Unknown  Unknown
ape                00000000004A2E5F  Unknown               Unknown  Unknown
ape                0000000000405CF6  Unknown               Unknown  Unknown
libc.so.6          0000002A95EBB197  Unknown               Unknown  Unknown
ape                0000000000405C2A  Unknown               Unknown  Unknown

============================================

What is wrong with that?

And, how can I judge the quality of the generated pseudopotential? i.e. the
transferibility...

I knew we can use the bulk cohesive energy as a benchmark to evaluate the
quality. I tried many times using the ATOM tool to generate Pd pps, but....I
never get a result comparable with experimental value. HELP!! Could anyone
kindly tell me how can I generate a GGA-PBE pseudopotential of Pd?

Any suggestions and solutions will be highly appreciated.

Thanks,

Chenggang Zhou
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