The ABINIT Users Mailing List ( CLOSED )

[Latévi Max LAWSON DAKU <Max.Lawson@unige.ch>]

Dear Abinit developers,

I'm giving a try to Abinit-601. The compilation went fine.
But, while trying to chain SCF calculations, a bug showed
up on going from the first to the second dataset. Here is
the tail of the output with the error message:

<output>
[..]
-P-0000  hdr_check: WARNING -
-P-0000   Restart of self-consistent calculation need translated 
wavefunctions.
-P-0000   Indeed, critical differences between current calculation and
-P-0000   restart file have been detected in:
-P-0000         * the plane-wave cutoff
-P-0000 ===============================================================
-P-0000  leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000  Subroutine Unknown:0:BUG
-P-0000    Reading option of rwwf. One should have npw=npw1
-P-0000   However, npw=  140, and npw1=  144.
-P-0000
-P-0000  leave_new : decision taken to exit ...
</output>


The involved routine is rwwf() in src/59_io_mpi/rwwf.F90.
I've enabled parallelization with paral_kgb=1 et didn't used
MPI I/O routine. I've attached the relevant part of my input.


Best regards,
Max


P.S. Please find below the build information.


=== Build Information ===
 Version       : 6.0.1
 Build target  : x86_64_linux_gnu4.4
 Build date    : 20100213

=== Compiler Suite ===
 C compiler       : gnu4.4
 CFLAGS           :  -g  -O2 -march=opteron
 C++ compiler     : gnu4.4
 CXXFLAGS         :  -g  -O2 -march=opteron
 Fortran compiler : gnu4.4
 FCFLAGS          : -O3 -funroll-loops -ffast-math -march=barcelona
 FC_LDFLAGS       :

=== Optimizations ===
 Debug level        : yes
 Optimization level : standard
 Architecture       : amd_opteron

=== MPI ===
 Parallel build : yes
 Parallel I/O   : no

=== Linear algebra ===
 Library type  : abinit
 Use ScaLAPACK : no

=== Plug-ins ===
 BigDFT    : yes
 ETSF I/O  : yes
 LibXC     : yes
 FoX       : no
 NetCDF    : yes
 Wannier90 : yes

=== Experimental features ===
 Bindings            : no
 Error handlers      : no
 Exports             : no
 GW double-precision : no
 Macroave build      : yes



--
***********************************************
Latevi Max LAWSON DAKU
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet  
CH-1211 Geneve 4 
Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************

! ------------------------------------------------------- !
! Determining the optimal grid and kinetic energy cut-off !
! ------------------------------------------------------- !

!ndtset 15
!udtset 3 5

ndtset 5
jdtset 11 12 13 14 15


ngkpt1? 2 2 2                 ! The different grids.
ngkpt2? 4 4 4                 ! 
ngkpt3? 6 6 6                 ! 
                              !
ecut?: 20 ecut?+ 10           ! Values 20, 30, 40, 50, ... 
                              !
getwfk  -1                    ! Chaining the calculations... 
getxred -1                    ! ...



! ------------ !
! Common data. !
! ------------ !

! ...


! Exchange-correlation functional 
!------------------------------------

ixc 11                        ! PBE  


! Definition of the k-point grid
! ------------------------------

kptopt 1                      ! Automatic generation of k points, taking 
                              ! into account the symmetry.



! Definition of the planewave basis set
! -------------------------------------

ecut 40                       ! Maximal kinetic energy cut-off, in Hartree



! Definition of the SCF procedure
! -------------------------------

nstep 50                      ! Maximal number of SCF cycles.
                              !
tolvrs 1.0d-10                ! Tolerance on the potential (strict).
                              !
diemac 3.0                    ! Speeding up the SCF procedure: the  
diemix 0.8                    ! The model dielectric preconditioner
                              ! precondition used  as the standard 
                              ! is described in the "dielng" input 
                              ! variable section.
                              !
nband 120



! Additional Output
! -----------------

prtgeo  6                     ! Geometry analysis.
prtcml  1                     ! output results in CML format
prtden  1                     ! Print the density.



! Parallelisation 
! ---------------

!paral_kgb  -1024              ! Parallelisation: K point, G vectors and Bands
paral_kgb      1              ! Parallelisation: K point, G vectors and Bands
                              ! 
                              ! =>  1 <-> Activated
                              ! => -N <-> Test the cpu numbers between 2 and N
                              ! 
                              ! >> Mandatory options <<
                              ! 
wfoptalg      4               ! Wavefunction optimisation algorithm: LOBPCG 
nloalg        4               ! Algorithm for non-local operator application 
fftalg      401               ! FFT algorithm 
intxc         0               ! Interpolcation for XC
fft_opt_lob   2               ! FFT parallelisation: option for LOB algorithm
                              ! 
accesswff     0               ! Access to wavefunctions: MPI/IO routines