ABINIT Discussion Forums

hi abinites

i have a problem when i ran NLO tutorial with PAW
i get the following message:
chkneu : ERROR -
Initialization of occ, with occopt= 1
There are not enough bands to get charge balance right
Action : modify input file ...
(check the pseudopotential charges, the variable charge,
and the declared number of bands, nband)

leave_new : decision taken to exit ...

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=== Build Information ===
Version : 6.4.1
Build target : x86_64_linux_intel11.1
Build date : 20101019

=== Compiler Suite ===
C compiler : gnu4.2
CFLAGS : -m64 -g -O2 -march=prescott -mmmx -msse -msse2 -msse3
C++ compiler : gnu4.2
CXXFLAGS : -m64 -g -O2 -march=prescott -mmmx -msse -msse2 -msse3
Fortran compiler : intel11.1
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : intel_core2

=== MPI ===
Parallel build : yes
Parallel I/O : yes

=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no

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

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


firstly can i calculate non-linear properties with PAW if yes how can i solve this problem
thank you in advance

Need your input file. You have certainly modified it wrt the tutorial if you are running in PAW. You have probably conseved nband in the input file and used PAW datasets with more valence electrons than the norm-conserving potentials had.

M

thank you for your reply
yes I put nband = number of valence band
I have another question for you
I want to calculate the nonlinear optical coefficients and OE coefficients
by applying the PDFT where I need all three perturbations (EF, stress and atomic displacement) but I read that it is not yet possible with the PAW methods
thanks a gain

No question in that last statement... PAW+DFPT still is not in production.