ABINIT Discussion Forums

I keep getting the same error when I try my input file:
chkneu: nelect_occ= 0.12000000E+02, zval= 0.24000000E+02,
and input value of charge= 0.00000000000000E+00,
nelec_occ is computed from occ and wtk
zval is nominal charge of all nuclei, computed from zion (read in psp),
charge is an input variable (usually 0).

ERROR - These must obey zval-nelect_occ=charge to better than 0.10E-07
This is not the case.
Action : check input file for occ,wtk, and charge.
Note that wtk is NOT automatically normalized when occopt=2,
but IS automatically normalized otherwise.

I am befuddled. My pseudopotential is of the semi-core variety and total valence states are 3s, 3p, 4s, 3d, 4s, 4p. So, 3s, 3p and 4s are filled up; 3d has 2 electrons, and 4p is empty.
By my reasoning, I should have a minimum of 10 bands up and 10 bands down (1 for 3s, 3 for 3p, 5 for 3d, and 1 for 4s).
Here are the relevant input parameters:
spinat 0.0 0.0 2.0
natom 1
nsppol 2
occopt 2
nband 10 10
occ 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0
1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0
kptopt 0
nkpt 1
kpt 0 0 0
wtk 1.0

what in the world am I doing wrong?

Thanks,
John

There seems to be something wrong with your pseudo-potential as zval is greater than 22 (the nuclear charge of Ti).

Can you post the full log (from ABINIT) so we can get a better idea what is going on?

Cheers,

Simon

Simon,
Sorry for the long delay -- here is the log file (it is short so I'll paste it right below) . after that I will paste the 1st few lines of my ti.fhi too:

ABINIT

Give name for formatted input file:
jm.in
Give name for formatted output file:
jm.out
Give root name for generic input files:
gs_i
Give root name for generic output files:
gs_o
Give root name for generic temporary files:
gs_g

isfile : WARNING -
Finds that output file jm.out
already exists.
new name assigned:jm.outA


isfile : WARNING -
Finds that output file jm.outA
already exists.
new name assigned:jm.outB


isfile : WARNING -
Finds that output file jm.outB
already exists.
new name assigned:jm.outC


isfile : WARNING -
Finds that output file jm.outC
already exists.
new name assigned:jm.outD


isfile : WARNING -
Finds that output file jm.outD
already exists.
new name assigned:jm.outE


isfile : WARNING -
Finds that output file jm.outE
already exists.
new name assigned:jm.outF


isfile : WARNING -
Finds that output file jm.outF
already exists.
new name assigned:jm.outG

leave_test : synchronization done...

.Version 6.4.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel11.0 computer)

.Copyright (C) 1998-2010 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Mon 12 Sep 2011.
- ( at 7h58 )


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.4.1
Build target : x86_64_linux_intel11.0
Build date : 20101102

=== Compiler Suite ===
C compiler : gnu
CFLAGS : -m64 -g -O3
C++ compiler : gnu11.0
CXXFLAGS : -m64 -g -O3
Fortran compiler : intel11.0
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

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

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

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

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

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

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O3 -xHost


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_GNU CXX_GNU FC_INTEL

HAVE_BIGDFT HAVE_ETSF_IO HAVE_FC_ETIME

HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GETENV

HAVE_FC_GETPID HAVE_FC_ISO_C_BINDING HAVE_FC_NULL

HAVE_LIBXC HAVE_MPI HAVE_MPI2

HAVE_MPI_IO HAVE_NETCDF HAVE_OS_LINUX

HAVE_STDIO_H HAVE_WANNIER90 USE_MACROAVE

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> jm.in
- output file -> jm.outG
- root for input files -> gs_i
- root for output files -> gs_o

instrng : 50 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ti.fhi
read the values zionpsp= 12.0 , pspcod= 6 , lmax= 3

inpspheads : deduce mpsang = 4, n1xccc = 0.
leave_test : synchronization done...

invars1m : enter jdtset= 1
invars1 : treat image number 1

symlatt : the Bravais lattice is cP (primitive cubic)
xcart is defined in input file
ingeo : takes atomic coordinates from input array xcart

symlatt : the Bravais lattice is cP (primitive cubic)

symlatt : the Bravais lattice is cP (primitive cubic)

symbrav : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 7, is more symmetric
than the real one, iholohedry= 4, obtained by taking into
account the atomic positions. Start deforming the primitive vector set.

symlatt : the Bravais lattice is tP (primitive tetragonal)
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2-axis
symplanes : the symmetry operation no. 4 is a mirror plane
symaxes : the symmetry operation no. 5 is a 2-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2-axis
symplanes : the symmetry operation no. 8 is a mirror plane
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a tertiary 2-axis
symspgr : the symmetry operation no. 11 is a -4 axis
symaxes : the symmetry operation no. 12 is a 4-axis
symplanes : the symmetry operation no. 13 is a mirror plane
symaxes : the symmetry operation no. 14 is a tertiary 2-axis
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 4-axis
symspgr : spgroup= 123 P4/m m m (=D4h^1)
inkpts: Sum of 1 k point weights is 1.000000
npfft, npband and npkpt 1 1 1
mpi_enreg%sizecart(1),np_fft 1 1
mpi_enreg%sizecart(2),np_band 1 1
mpi_enreg%sizecart(3),np_kpt 1 1
in initmpi_grid : me_fft, me_band, me_kpt are 0 0
0
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in core.

DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
inkpts: Sum of 1 k point weights is 1.000000
invars2: reading occ(nband*nkpt*nsppol) explicitly

chkneu: nelect_occ= 0.12000000E+02, zval= 0.24000000E+02,
and input value of charge= 0.00000000000000E+00,
nelec_occ is computed from occ and wtk
zval is nominal charge of all nuclei, computed from zion (read in psp),
charge is an input variable (usually 0).

ERROR - These must obey zval-nelect_occ=charge to better than 0.10E-07
This is not the case.
Action : check input file for occ,wtk, and charge.
Note that wtk is NOT automatically normalized when occopt=2,
but IS automatically normalized otherwise.


leave_new : decision taken to exit ...

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.4.1
Build target : x86_64_linux_intel11.0
Build date : 20101102

=== Compiler Suite ===
C compiler : gnu
CFLAGS : -m64 -g -O3
C++ compiler : gnu11.0
CXXFLAGS : -m64 -g -O3
Fortran compiler : intel11.0
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

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

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

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

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

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

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


END LOG FILE
SHOWING 1st few lines of ti.fhi:
________________________________


_________________________________

OPIUM generated Ti potential
22.00000 12.00000 110717 zatom,zion,pspdat
6 7 3 3 1156 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000 0.00000 0.00000 rchrg,fchrg,qchrg
5 --- reserved for future features
6 --- reserved for future features
7 --- Here follows the cpi file in the fhi98pp format -
12.000000000 4
0.0000 0.0000 0.0000 0.0000
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
0.0000 .00e+00 .00e+00
1156 1.013084867359809e+00
1 3.568829277518041e-05 5.362770961361201e-05 -1.229668854827899e+01
2 3.615526935244168e-05 5.432942108092441e-05 -1.229668854776401e+01
3 3.662835625627655e-05 5.504031434971970e-05 -1.229668854723547e+01
4 3.710763343949776e-05 5.576050956265277e-05 -1.229668854669300e+