[Ape-users] Pseudopotential for uranium

[Василий Писарев]

Dear APE users,

I am trying to generate a PP for Uranium. AE calculation goes OK, but the
program crashes on generating PP.

APE 1.1.1, libxc 1.1.0, tried with GSL 1.13 and 1.14
Input for PP:
-----------------------------------------
CalculationMode = pp
Verbose = 40

PPScheme = rtm

%PPComponents
 6 | 0 | 1.20
 6 | 1 | 1.50
 5 | 3 | 1.00
 6 | 2 | 1.80
 7 | 0 | 2.40
%

ODEIntTolerance = 1e-07
PPCalculationTolerance = 1e-07
#################################

Program output:

                 APE - Atomic Pseudopotentials Engine

              Program started on 2011/12/07 at 12:22:01

Compilation Info
  Version: 1.1.1
  Revision: 5986 [fc_command_line.m4 2009-10-26]
  Build time: Mon Dec  5 14:18:28 MSK 2011
  C compiler: gcc
  C compiler flags: -g -O2 -I/usr/include
  Fortran compiler: gfortran
  Fortran compiler flags: -g -O2

Calculation Type:
  PseudoPotential Generation

Setting units
  Input units system:  Atomic Units
  Output units system: Atomic 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:  50000
  ODE Integrator minimum step size:  1.000E-15

Eigensolver Info
  Method:    Brent's method
  Tolerance:  1.000E-05


                   -- Pseudopotential Generation --

Pseudo atom information:
  PP generation scheme : Troullier-Martins Relativistic extension
  Wavefunction info:
    State   Occupation    Node radius   Peak radius   Default core radius
    6s0.5      2.00          0.802         1.342             0.000
    6p0.5      2.00          0.824         1.496             0.000
    6p1.5      4.00          0.919         1.667             0.000
    5f2.5      1.29          0.442         1.052             0.000
    5f3.5      1.71          0.442         1.081             0.000
    6d1.5      0.40          1.081         2.371             0.000
    6d2.5      0.60          1.110         2.503             0.000
    7s0.5      2.00          1.760         3.464             0.000

Pseudopotential Generation:
  State: 6s0.5
    Core radius:   1.200
      Iteration number:   1
      Coefficients:
        c0  =  3.999999474E-01   c2  = -3.509959070E+00
        c4  =  4.848535087E-01   c6  =  9.128076237E+00
        c8  = -1.117226099E+01   c10 =  5.123093791E+00
        c12 = -8.444621103E-01
      Residues:
        c2**2 + c4(2l+5)            =  7.715764818E-02
        ln(norm)[AE] - ln(norm)[PP] =  1.474408022E+01
...
Pseudopotentials Self-Consistency:
  State  Eigenvalue [H ]    Norm Test   Slope Test
Segmentation fault
#############################

Input for AE:
-----------------------------------------------------------
Title = "Uranium"
CalculationMode = ae

Verbose = 40

WaveEquation = dirac

XCFunctional = lda_x + lda_c_pw
XCCorrections = rel_x

NuclearCharge = 92
%Orbitals
 "Rn"
 5 | 3 | 3
 6 | 2 | 1
 7 | 0 | 2
%

ConvAbsDens = 5.0e-6

EigenSolverTolerance = 1e-07
ODEIntTolerance = 1e-07

MeshStartingPoint = 1.0e-7
MeshOutmostPoint = 250.0
MeshNumberOfPoints = 800

TypeOfMixing = broyden
Mixing = 0.5
MixNumberSteps = 5
######################################

I would appreciate any help.
Best regards,
Vasily