The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear Deyu Lu,

AT the moment you can not calculate the KSS structure in parallel using
conjugate gradient algorithm (kssform 3). This feature still not
implemented. you may consider to change your PPs and use kssform 1 or 2
(matrix diagonalization method) if you still want to calculate the KSS
structure in parallel.  

best regards

Riad

On Wed, 2006-09-13 at 08:51 +0200, dylu@ucdavis.edu wrote:
> Dear abinit users:
>        I recently compiled abinit 5.2.2 on IBM AIX/power4+ machine using 
> "./configure --enable-fortran-wrapper FC=mpxlf90_r CC=/usr/bin/cc --with-
> mpi-prefix=/usr/lpp/ppe.poe --enable-mpi --with-mpi-
> run=/usr/lpp/ppe.poe/bin/mpiexec --with-mpi-fc=mpxlf90_r TRUE_CPPFLAGS="
> " AR="/usr/bin/ar -X 64" --enable-64bit-flags --with-fc-optflags="-g -
> O2 -qnoipa -q64 -qarch=pwr4 -qtune=pwr4"
>        The abinis passed the internal tests, and a number of ground state 
> calculations were successfully finished with abinip. 
>        The problem comes when I tried to generate a KSS file for water with
> 8 molecules in the supercell from an existing density file. The job crashed 
> while writing half of the KSS file with the error message blow. Maybe 
> people with more experience can give me some help. The input files are 
> attached at 
> the end.
>        Thanks
>        Deyu Lu
> 
> --------------------------------------------------------------------------
>  Writing out eigenvalues/vectors for ikpt= 13.
>  Occupation numbers for ikpt= 13:
>   13      2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
> 2.0000
>           2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
> 2.0000
>           2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  2.0000  
> 2.0000
>           2.0000  2.0000  2.0000  2.0000  2.0000  0.0000  0.0000
> -P-0000
> -P-0000  k-point  14
> ERROR: 0031-250  task 0: Segmentation fault
> ERROR: 0031-250  task 5: Terminated
> ERROR: 0031-250  task 1: Terminated
> ERROR: 0031-250  task 2: Terminated
> ERROR: 0031-250  task 3: Terminated
> ERROR: 0031-250  task 4: Terminated
> ERROR: 0031-250  task 6: Terminated
> ERROR: 0031-250  task 7: Terminated
> -------------------------Input for density file----------------------------
> acell 3*11.732
> ecut  30
> ixc  11
> 
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
> znucl 1 8           # The keyword "znucl" refers to the atomic number of the
> 
> #Definitioon of the k-point grid
> kptopt  1
> ngkpt   4 4 4
> nshiftk 1
> shiftk  0.5 0.5 0.5
> 
> nstep 100          # Maximal number of SCF cycles
> diemac 3.5        # Although this is not mandatory, it is worth to
> diemix 0.5        # function used as the standard preconditioner
> iscf  5
> nband  34
> 
> # Definition of parameters for the calculation of the KSS file
> istwfk     32*1
> prtden 1
> 
> # Use only symmorphic operations
> symmorphi 0
> 
> #Definition of the atoms
> natom 24
> typat 16*1 8*2
> toldfe  1.0d-8
> xangst -1.770915920   1.256839825  -1.079211626
>        -1.156326844   2.649702174  -1.720622083
>        -1.180102192  -2.885145227  -0.015882150
>         0.268978367  -2.217143196   0.420187286
>         0.815634914   0.556314882   1.500261495
>         0.432901744   1.858703091   2.612469201
>        -1.687632397  -1.257557546   1.839956586
>        -1.153134808   0.254543639   2.195829065
>         0.988552101  -3.115473480  -1.580657088
>         0.463591779  -2.106859074  -2.941603535
>         2.721494031   2.989959718  -0.706831304
>         1.837223196   2.019236764   0.195625936
>         2.745692539   0.034601097  -0.228571029
>         2.981538651   0.272971339   1.348134702
>        -2.171870314  -0.590821640  -2.364215811
>        -1.429592969  -0.888051080  -0.748716697
>        -1.838512467   2.369269478  -1.016291640
>        -0.728936694  -1.987319326   0.495856040
>         0.167830160   0.901308139   2.252217434
>        -2.021407178  -0.356002232   2.335649903
>         0.335619632  -3.074532487  -2.523892064
>         1.777997704   3.008397218  -0.245787912
>         2.241855244   0.459793227   0.602171653
>        -2.131412127  -0.322996196  -1.201685489
> ---------------------Input for KSS file------------------------
> acell 3*11.732
> ecut  30
> ixc  11
> istwfk  32*1              # Option needed for special k-points like Gamma
> symmorphi 0               # Use only symmorphic operations
> 
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
> znucl 1 8           # The keyword "znucl" refers to the atomic number of the
> 
> # Definition of parameters for the calculation of the kss file
> nbandkss 1000        # Number of bands in KSS file (the maximum possible)
> kssform  3
> 
> #Definitioon of the k-point grid
> kptopt  1
> ngkpt   4 4 4
> nshiftk 1
> shiftk  0.5 0.5 0.5
> 
> # Definition of the SCF procedure
> iscf    -2             # Non self-consistent calculation
> getden  1             # Read previous density file
> nstep   50
> tolwfr  1.0d-10        # Still get it converged
> nband  34
> diemac 3.5        # Although this is not mandatory, it is worth to
> diemix 0.5        # function used as the standard preconditioner
> 
> 
> #Definition of the atoms
> natom 24
> typat 16*1 8*2
> toldfe  1.0d-8
> xangst -1.770915920   1.256839825  -1.079211626
>        -1.156326844   2.649702174  -1.720622083
>        -1.180102192  -2.885145227  -0.015882150
>         0.268978367  -2.217143196   0.420187286
>         0.815634914   0.556314882   1.500261495
>         0.432901744   1.858703091   2.612469201
>        -1.687632397  -1.257557546   1.839956586
>        -1.153134808   0.254543639   2.195829065
>         0.988552101  -3.115473480  -1.580657088
>         0.463591779  -2.106859074  -2.941603535
>         2.721494031   2.989959718  -0.706831304
>         1.837223196   2.019236764   0.195625936
>         2.745692539   0.034601097  -0.228571029
>         2.981538651   0.272971339   1.348134702
>        -2.171870314  -0.590821640  -2.364215811
>        -1.429592969  -0.888051080  -0.748716697
>        -1.838512467   2.369269478  -1.016291640
>        -0.728936694  -1.987319326   0.495856040
>         0.167830160   0.901308139   2.252217434
>        -2.021407178  -0.356002232   2.335649903
>         0.335619632  -3.074532487  -2.523892064
>         1.777997704   3.008397218  -0.245787912
>         2.241855244   0.459793227   0.602171653
>        -2.131412127  -0.322996196  -1.201685489
> 
-- 
Riad Shaltaf                       UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 28 50            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)