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[Deyu Lu <deyulu@yahoo.com>]

Maurice:
       For such a big system, you want to use
"kssform=3" to generate .KSS file. The default takes 
a full/partial diagonalization procedure where the 
H matrix scales as npwn*npwn.

       Best
       Deyu
***************************************************************************
Deyu Lu (Ph.D)

190 Chemistry Building
University of California, Davis 
One Shields Avenue
Davis, CA 95616
Office phone: (530) 754-9663
Group Webpage: http://angstrom.ucdavis.edu/

***************************************************************************
--- Maurice de Koning <dekoning@ifi.unicamp.br> wrote:

> Hi,
> 
> I'm trying to carry out a GW calculation for
> hexagonal ice I, running abinip 5.3.4 on a 16-CPU 
> SGI Altix 
> system. I'm using a large proton-disordered cell
> containing 96 water molecules, Gamma point only, PBE
> GGA, Troullier-Martins 
> Pseudopotentials and a large ecut=850 eV. Based on
> the geometry-optimized structure I am trying 
> to carry out the 3 steps required in the GW
> calculation. The problem already occurs for the
> first step, 
> when trying to calculate the Kohn-Sham electronic
> structure by the diagonalization of the Kohn-Sham
> Hamiltonian based 
> on the converged density.
> 
> The SCF part of the calculation, parallelized over
> npbands*npftt=8*2=16, seems OK, but the problems
> seem to
> start when abinip starts writing the _DEN file,
> after which all hell breaks loose: 
> 
>
*************************************************************************************************
>  At SCF step   20, etot is converged :
>   for the second time, diff in etot=  1.632E-06 <
> toldfe=  1.000E-05
> 
>  Cartesian components of stress tensor
> (hartree/bohr^3)
>   sigma(1 1)=  1.48708394E-04  sigma(3 2)= 
> 6.91251884E-08
>   sigma(2 2)=  1.50207276E-04  sigma(3 1)=
> -1.23849931E-07
>   sigma(3 3)=  1.50516609E-04  sigma(2 1)= 
> 3.56082287E-08
> 
>  ioarr: writing density data
>  ioarr: file name is IhGWo_DS1_DEN
> *** glibc detected *** malloc(): memory corruption:
> 0x6000000004f71ab0 ***
> MPI: On host opala, Program
>
/home/esmeralda/dekoning/dekoning/abinit/abinit-5.3.4/src/main/abinip,
> Rank 3, Process 21986 received signal SIGSEGV(11)
> 
> 
> MPI: --------stack traceback-------
> *** glibc detected *** double free or corruption
> (out): 0x6000000004f67730 ***
> *** glibc detected *** free(): invalid next size
> (normal): 0x6000000004f20ec0 ***
> *** glibc detected *** free(): invalid next size
> (normal): 0x6000000004f1dc90 ***
> *** glibc detected *** free(): invalid next size
> (normal): 0x6000000004f6a3e0 ***
> *** glibc detected *** double free or corruption
> (!prev): 0x6000000004f6f740 ***
> *** glibc detected *** free(): invalid next size
> (normal): 0x6000000004fb6b30 ***
> *** glibc detected *** double free or corruption
> (out): 0x6000000005004830 ***
> *** glibc detected *** double free or corruption
> (!prev): 0x6000000004fbdfc0 ***
> *** glibc detected *** double free or corruption
> (!prev): 0x600000000500c840 ***
>  ioarr: data written to disk file IhGWo_DS1_DEN
>  bonds_lgth_angles : about to open file
> IhGWo_DS1_GEO
> 
>
======================================================================
>  Calculating and writing out Kohn-Sham electronic
> Structure file
>  Using diagonalized wavefunctions and energies
> (kssform=1)
> 
>  Additional amount of memory required by "outkss"
> routine= 1615.00 Mbytes.
> 
> 
> 
> 
>  Since the number of g's to be written on file
>  was 0 or too large, it has been set to the max.
> value.,
>  computed from the union of the sets of G vectors
> for the different k-points.
>  Number of g-vectors written on file is: 10068
> 
>  Since the number of bands to be computed was (-1)
> or
>  too large, it has been set to the max. value.
> allowed for each k,
>  thus, the minimum of the number of plane waves for
> each k point.
>  Number of bands written on file is: 10068
> 
>  Since the number of bands to be computed
>  is equal to the nb of G-vectors found for each
> k-pt,
>  the program will perform complete diagonalizations.
> 
>  Amount of disk space required by _STA file= 1547.12
> Mbytes.
> 
> 
>  Sorting g-vecs for an output of states on an unique
> "big" PW basis.
>  The inversion was not found in the symmetries list.
>  - outkss - COMMENT :
>    GW program uses the original set of symmetries
>  Shells found:
>  number of shell    number of G vectors      cut-off
> energy
>                1                      1             
>  0.024
>                2                      2             
>  0.024
>                3                      3             
>  0.051
>                4                      4             
>  0.051
>                5                      5             
>  0.056
>                6                      6             
>  0.056
>                7                      7             
>  0.056
>                8                      8             
>  0.056
>                9                      9             
>  0.083
>               10                     10             
>  0.083
>               11                     11             
>  0.083
>               12                     12             
>  0.083
>               13                     13             
>  0.132
>               14                     14             
>  0.132
>               15                     15             
>  0.152
>               16                     16             
>  0.152
>                .......
>             ****                  10048             
> 31.177
>             ****                  10049             
> 31.180
>             ****                  10050             
> 31.180
>             ****                  10051             
> 31.180
>             ****                  10052             
> 31.180
>             ****                  10053             
> 31.182
>             ****                  10054             
> 31.182
>             ****                  10055             
> 31.182
>             ****                  10056             
> 31.182
>             ****                  10057             
> 31.183
>             ****                  10058             
> 31.183
>             ****                  10059             
> 31.183
>             ****                  10060             
> 31.183
>             ****                  10061             
> 31.208
>             ****                  10062             
> 31.208
>             ****                  10063             
> 31.208
>             ****                  10064             
> 31.208
>             ****                  10065             
> 31.210
>             ****                  10066             
> 31.210
>             ****                  10067             
> 31.210
>             ****                  10068             
> 31.210
> 
> 
> 
>  Opening file for KS structure output: IhGWo_DS1_KSS
>  number of Gamma centered plane waves  10068
>  number of Gamma centered shells  10068
>  number of bands  10068
>  maximum angular momentum components      4
>  number of symmetry operations  1 (without
> inversion)
>    *   g( 1)=  0  1  0
>    *   g( 2)=  0 -1  0
> 
=== message truncated ===



 
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