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

[Axel Kohlmeyer]

On Wed, 22 Dec 2004, Eduardo J. Lamas wrote:

dear eduardo,


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

yep. found that one some time ago. it is already fixed in the
soon to be released version 3.9.2. thanks for the tip anyways.

EL> When trying to use this method I get the following error :
EL> 
EL>  ***  CALC_ALM| THE NEW SIZE OF THE PROGRAM IS  549460/1837104 kBYTES ***
EL> 
EL>  DEGREES OF FREEDOM FOR SYSTEM:                                36
EL> 
EL>  CPU TIME FOR WAVEFUNCTION INITIALIZATION:        1743.29 SECONDS
EL>  ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS 1653852/1837104 kBYTES ***
EL>   EWALD| SUM IN REAL SPACE OVER                     7* 7* 7 CELLS
EL> DDRHO   1.000000E+00  TOL   5.000000E-05
EL> p0_26498:  p4_error: interrupt SIGSEGV: 11
EL> p3_26502:  p4_error: interrupt SIGSEGV: 11
EL> p5_29019:  p4_error: net_recv read:  probable EOF on socket: 1
EL> p0_26498: (2234.738281) net_send: could not write to fd=4, errno = 32


hmmm, is this a 32-bit or a 64-bit binary? 
it looks as if you are running out of memory (in the MPI library), 
which would be plausible in case of a 32-bit binary. 
does it work after reducing the plane wave cutoff (or using more nodes)?

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

for the few times, that i have used the free energy functional 
code (successfully), it was always with lanczos diagonalization.

best regards,
	axel.


EL> Does anybody has any suggestion about how to solve this problem ?
EL> 
EL> Thanks in advance,
EL> 
EL> Eduardo
EL> 
EL> &INFO
EL>   Wavefunction optimization bulk platinum
EL> &END
EL> &CPMD
EL>     rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST
EL>     oPTIMIZE GEOMETRY
EL>     OPTIMIZE WAVEFUNCTIONS
EL>     FIXRHO UPWFN
EL>     LSD
EL>     FREE ENERGY FUNCTIONAL
EL>     ELECTRON TEMPERATURE
EL>       1000.
EL>     STORE
EL>       5
EL>     STRUCTURE BONDS
EL>     PRINT LSCAL COORDINATES ON
EL>     rEAL SPACE WFN KEEP 1000
EL>     ELECTROSTATIC POTENTIAL
EL>     RHOOUT
EL> &END
EL> &DFT
EL>    FUNCTIONAL BLYP
EL> &END
EL> &SYSTEM
EL>    POINT GROUP
EL>     AUTO
EL>    SYMMETRY
EL>     14
EL>    CELL DEGREE
EL>      5.54846   1   2.2   90   90  120
EL>    CUTOFF
EL>      120.000
EL>    ANGSTROMS
EL>    TESR
EL>      3
EL>    KPOINTS MONKHORST-PACK
EL>      5  5   1
EL> &END
EL> &ATOMS
EL> *Pt_TM_BLYPspd5.psp GAUSS-HERMIT=35 NLCC
EL>  LMAX=D LOC=S
EL>  12
EL> .........
EL> .........
EL> *O_TM_BLYP4.psp GAUSS-HERMIT=35
EL>  LMAX=D LOC=S
EL>  1
EL> .........
EL> .........
EL> &END
EL> &BASIS
EL>  PSEUDO AO 2 OCUPPATION
EL> 0   2
EL> 1   9
EL> SKIP
EL> &END
EL> 
EL> 
EL> _______________________________________________
EL> CPMD-list mailing list
EL> CPMD-list at cpmd.org
EL> http://cpmd.org/mailman/listinfo/cpmd-list
EL> 
EL> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.