[CPMD-list] Error when trying FIXRHO UPWFN for wfn optimization

[Eduardo J. Lamas]

Dear List members I am trying to use FIXRHO UPWFN 
for wave function optimization. I think that there is a typo in the manual
where it says :
FIXRHO UPDWF It should say: FIXRHO UPWFN

When trying to use this method I get the following error :

 ***  CALC_ALM| THE NEW SIZE OF THE PROGRAM IS  549460/1837104 kBYTES ***

 DEGREES OF FREEDOM FOR SYSTEM:                                36

 CPU TIME FOR WAVEFUNCTION INITIALIZATION:        1743.29 SECONDS
 ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653852/1837104 kBYTES ***
  EWALD| SUM IN REAL SPACE OVER                     7* 7* 7 CELLS
DDRHO   1.000000E+00  TOL   5.000000E-05
p0_26498:  p4_error: interrupt SIGSEGV: 11
p3_26502:  p4_error: interrupt SIGSEGV: 11
p5_29019:  p4_error: net_recv read:  probable EOF on socket: 1
p0_26498: (2234.738281) net_send: could not write to fd=4, errno = 32

This error is not present if I use PCG MINIMIZE (I tried different
timesteps)
but PCG MINIMIZE fails to converge.


Does anybody has any suggestion about how to solve this problem ?

Thanks in advance,

Eduardo

&INFO
  Wavefunction optimization bulk platinum
&END
&CPMD
    rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST
    oPTIMIZE GEOMETRY
    OPTIMIZE WAVEFUNCTIONS
    FIXRHO UPWFN
    LSD
    FREE ENERGY FUNCTIONAL
    ELECTRON TEMPERATURE
      1000.
    STORE
      5
    STRUCTURE BONDS
    PRINT LSCAL COORDINATES ON
    rEAL SPACE WFN KEEP 1000
    ELECTROSTATIC POTENTIAL
    RHOOUT
&END
&DFT
   FUNCTIONAL BLYP
&END
&SYSTEM
   POINT GROUP
    AUTO
   SYMMETRY
    14
   CELL DEGREE
     5.54846   1   2.2   90   90  120
   CUTOFF
     120.000
   ANGSTROMS
   TESR
     3
   KPOINTS MONKHORST-PACK
     5  5   1
&END
&ATOMS
*Pt_TM_BLYPspd5.psp GAUSS-HERMIT=35 NLCC
 LMAX=D LOC=S
 12
.........
.........
*O_TM_BLYP4.psp GAUSS-HERMIT=35
 LMAX=D LOC=S
 1
.........
.........
&END
&BASIS
 PSEUDO AO 2 OCUPPATION
0   2
1   9
SKIP
&END