ABINIT, developper input variables:
List and description.
This document lists and provides the description
of the name (keywords) of the input
variables "for developpers" to be used in the
main input file of the abinis code.
The new user is advised to read first the
new user's guide,
before reading the present file. It will be easier to discover the
present file with the help of the tutorial.
When the user is sufficiently familiarized with ABINIT, the reading of the
~ABINIT/Infos/tuning file might be useful. For responsefunction calculations using
abinis, the complementary file ~ABINIT/Infos/respfn_help is needed.
Copyright (C) 19982004 ABINIT group (DCA, XG, RC)
This file is distributed under the terms of the GNU General Public License, see
~ABINIT/Infos/copyright or
http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~ABINIT/Infos/contributors .
Goto :
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Help files :
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Abinis (main)

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Mrgddb

Anaddb

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Cut3D
Files that describe other input variables:
 Basic variables, VARBAS
 File handling variables, VARFIL
 Geometry builder + symmetry related variables, VARGEO
 Groundstate calculation variables, VARGS
 GW variables, VARGW
 Internal variables, VARINT
 Parallelisation variables, VARPAR
 ProjectorAugmented Wave variables, VARPAW
 Response Function variables, VARRF
 Structure optimization variables, VARRLX
Content of the file : alphabetical list of developper variables.
A.
accesswff
B.
C.
ceksph
D.
dedlnn
densty
E.
effmass
eshift
exchn2n3
F.
fftalg
fftcache
freqsusin
freqsuslo
G.
H.
I.
idyson
ikhxc
intexact
intxc
iprcch
iprcfc
isecur
istatr
istatshft
istwfk
J.
K.
L.
ldgapp
M.
mqgrid
N.
nbandsus
nbdblock
ndyson
nloalg
nnsclo
noseft
noseinert
noseit
O.
optforces
ortalg
P.
Q.
qprtrb
R.
S.
T.
U.
useria, userib, useric, userid, userie
userra, userrb, userrc, userrd, userre
useylm
V.
vprtrb
W.
wfoptalg
X.
Y.
Z.
accesswff
Mnemonics: ACCESS to WaveFunction Files
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
Governs the method of access to the
internal wavefunction files. Relevant only for the wavefunctions
files for which the corresponding "mkmem"type variable is zero, that
is, for the wavefunctions that are not kept in core memory.
 0 => Use standard Fortran IO routines
 1 => Use MPI/IO routines (this option is only available in parallel)
 2 => Use NetCDF routines (this option is not yet available)
The MPI/IO routines might be much more efficient than usual Fortran IO
routines in the case of a large number of processors, with a pool of
disks attached globally to the processors, but not one disk attached
to each processor. For a cluster of workstations, where each processor
has his own temporaries, the use of accesswff=0 might be perfectly
allright.
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 Complete list of input variables
ceksph
Mnemonics: CEnter K SPHere
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
Control the set of plane waves
in a sphere, generated for each k point.
 0 => do not center the sphere on Gamma
 1 => do center the sphere on Gamma (this option
is allowed only in the program newsp, not in abinis or abinip)
The value 0 is desirable for all usual band structure
calculation, since this choice allows the symmetry to
be preserved at each kpoints, so that degeneracies are correct.
The value 1 is used to generate input wavefunctions
to the GW code of Rex Gody and coworkers. This option
is only allowed in newsp.
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 Complete list of input variables
dedlnn
Mnemonics:
Characteristic: ENERGY
Variable type: real parameter
Default dedlnn is 0, i.e. no correction.
Gives a value for derivative
d(Etotal)/d(log(Npw)) for given value of ecut.
Here "log" refers to a natural, base "e" logarithm.
Since Etotal is an energy, dedlnn is also an energy.
Can be specified in Ha (the default), Ry, eV or Kelvin, since
ecut has the
'ENERGY' characteristics.
(1 Ha=27.2113961 eV).
dedlnn is used to compute the Pulay correction
to the stress tensor using:
correction=(1/ucvol)*dedlnn.
See the discussion on the stress tensor given below.
This value must be computed independently by making
several runs at fixed geometry and variable ecut,
generally within +/ 3% of the desired ecut,
and using the Etotal(npw) data to compute the
derivative.
NOTE: ABINIT computes the stress tensor whenever
a selfconsistent energy run is performed, but the values
along the diagonal of the stress tensor can have large
systematic errors unless a userprovided value of dedlnn
is input so that the appropriate Pulay correction to the
diagonal stress tensor is computed.
An alternative (and more elegant) way to correct these
systematic errors is provided through the use of the
ecutsm input variable.
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 Complete list of input variables
densty
Mnemonics: initial DENSity for each TYpe of atom
Characteristic: DEVELOP
Variable type: real array densty(ntypat)
Default is 0.0d0.
Gives a rough description
of the initial GS density, for each type of atom.
This value is only used to create
the first exchange and correlation potential,
and is not used anymore afterwards.
For the time being, it corresponds to an average
radius (a.u.) of the density, and is used to generate
a gaussian density. If set to 0.0d0, an optimized value is used.
No meaning for RF calculations.
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 Complete list of input variables
effmass
Mnemonics: EFFective MASS
Characteristic: DEVELOP
Variable type: real number
Default value is one.
This parameter allows to change the electron mass, with respect to its
experimental value.
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 Complete list of input variables
eshift
Mnemonics: Energy SHIFT
Characteristic: DEVELOP, ENERGY
Variable type: real number
Default value is zero.
Used only if wfoptalg=3 .
eshift gives the shift of the energy used in the
shifted Hamiltonian squared.
The algorithm will determine eigenvalues and eigenvectors centered
on eshift.
Can be specified in Ha (the default), Ry, eV or Kelvin, since
ecut has the
'ENERGY' characteristics.
(1 Ha=27.2113961 eV)
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 Complete list of input variables
exchn2n3
Mnemonics: EXCHange N2 and N3
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
If exchn2n3 is 1, the internal representation of the FFT arrays
in reciprocal space will be array(n1,n3,n2), where the second and
third dimensions have been switched. This is to allow to be coherent with the
exchn2n3=4xx FFT treatment.
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 Complete list of input variables
fftalg
Mnemonics: Fast Fourier Transform ALGorithm
Characteristic: DEVELOP
Variable type: integer parameter
Default is 112, except for VPP Fujitsu, for which
the Default is 111, and for NEC, for which the default is 200.
Allows to choose the algorithm
for Fast Fourier Transforms. These have to be used
when applied to wavefunctions (routine fourwf.f),
as well as when
applied to densities and potentials (routine fourdp.f).
Presently, it is the concatenation of three digits,
labelled (A), (B) and (C).
The first digit (A) is to be chosen among 1, 2, 3 and 4 :
 1=> use FFT routines written by S. Goedecker.
 2=> use machinedependent FFT algorithm, taken from the vendor
library, if it exists and if it has been implemented.
The bare fftalg=200 has little chance to be
faster than fftalg=112,
but it might be tried. Implementing library
subroutines with fftalg/=200 has not yet been done.
Currently implemented library subroutines (fftalg=200)
are:
 on HP, z3dfft from Veclib;
 on DEC Alpha, zfft_3d from DXML;
 on NEC, ZFC3FB from ASL lib;
 on SGI, zfft3d from complib.sgimath

3=> use serial or multithreaded FFTW fortran routines (http://www.fftw.org).
Currently implemented with fftalg=300.
 4=> use FFT routines written by S. Goedecker, 2002 version, that will
be suited for MPI and OpenMP parallelism.
The second digit (B) is related to fourdp.f :
 0=> only use Complextocomplex FFT
 1=> realtocomplex is also allowed (only coded for A==1)
The third digit (C) is related to fourwf.f :
 0=> no use of zero padding
 1=> use of zero padding (only coded for A==1 and A==4)
 2=> use of zero padding, and also combines actual
FFT operations (using 2 routines from S. Goedecker)
with important pre and postprocessing
operations, in order to maximize cache data reuse.
This is very efficient for cache architectures.
(coded for A==1 and A==4, but A==4 is not yet sufficiently tested)
Internal representation as ngfft(7).
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 Complete list of input variables
fftcache
Mnemonics: Fast Fourier Transform CACHE size
Characteristic: DEVELOP
Variable type: integer parameter
Default is 16. Not yet machinedependent.
Gives the cache size of the current
machine, in Kbytes.
Internal representation as ngfft(8).
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 Complete list of input variables
freqsusin
Mnemonics:
FREQuencies for the SUSceptibility matrix : the INcrement
Characteristic: DEVELOP
Variable type: real parameter, positive or zero
Default is 0.0
Define, with
freqsuslo, the series of imaginary frequencies at which
the susceptibility matrix should be computed.
This is still under development.
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 Complete list of input variables
freqsuslo
Mnemonics:
FREQuencies for the SUSceptibility matrix : the LOwest frequency
Characteristic: DEVELOP
Variable type: real parameter, positive or zero
Default is 0.0
Define, with
freqsusin,
the series of imaginary frequencies at which
the susceptibility matrix should be computed.
This is still under development.
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 Complete list of input variables
idyson
Mnemonics: Integer giving the choice of method for the DYSON equation
Characteristic: DEVELOP
Variable type: integer parameter
Default value is 1.
Choice for the method used to solve the Dyson equation in the calculation
of the interacting susceptibility matrix or/and in the calculation of the ACFD exchangecorrelation energy:
 idyson=1 : Solve the Dyson equation by direct matrix inversion
 idyson=2 : Solve the Dyson equation as a firstorder differential equation
with respect to the coupling constant lambda  only implemented for the RPA at the
present stage (see header of dyson_de.f for details)
 idyson=3 : Calculate only the diagonal of the interacting susceptibility matrix
by selfconsistently computing the linear density change in response to a set
of perturbations. Only implemented for the RPA at the present stage,
and entirely experimental (see dyson_sc.f for details).
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 Complete list of input variables
ikhxc
Mnemonics:
Integer option for KHXC = Hartree XC kernel
Characteristic:
Variable type: integer parameter
Default value is 1.
Define the HXC kernel, in the cases for which it can be
dissociated with the choice of the HXC functional given by
ixc, namely the TDDFT computation of excited
states (iscf=1), and the computation of the
susceptibility matrix (for ACFD purposes). Options 2 to 6 are for the
ACFD only.
 0 => RPA for the TDDFT but no kernel for the ACFD (testing purposes).
 1 => RPA for the TDDFT and ACFD.
 2 => ALDA (PW92) for the ACFD
 3 => PGG for the ACFD [M. Petersilka, U.J. Gossmann and E.K.U. Gross, PRL 76,1212 (1996)]
 4 => BPG for the ACFD. This amounts to half the PGG kernel plus half
the ALDA kernel for spincompensated systems [K. Burke, M. Petersilka and E.K.U. Gross,
in "Recent Advances in Density FUnctional Methods", Vol. III, edited by P. Fantucci and A. Bencini
(World Scientific, Singapore, 2002)]
 5 => Linear energy optimized kernel [J. Dobson and J. Wang, PRB 62, 10038 (2000)]
 6 => Nonlinear energy optimized kernel [J. Dobson and J. Wang, PRB 62, 10038 (2000)]
For ACFDALDA, BPG and energy optimized kernels are highly experimental and not tested yet !!!
For ACFD calculations, a cutoff density has been defined for the ALDA, BPG and
energy optimized kernels : let rhomin = userre*rhomax (where rhomax is the maximum density
in space) ; then the actual density used to calculate the local part of these kernels
at point r is max(rho(r),rhomin.
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 Complete list of input variables
intexact
Mnemonics: INTegration using an EXACT scheme
Characteristic: DEVELOP
Variable type: integer parameter
Default value is 0.
Relates to the ACFD xc functionals only.
If intexact > 0, the integration over the coupling constant
will be performed analytically in the RPA and in the twoelectron PGG
approximation for the ACFD exchangecorrelation energy.
Otherwise, the integration over the coupling constant will be performed
numerically (also see
ndyson and
idyson.
Note that the program will stop in intexact > 0 and
ikhxc/=1 (RPA) or
ikhxc/=3 (PGG, with two electrons)
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 Complete list of input variables
intxc
Mnemonics: INTerpolation for eXchangeCorrelation
Characteristic: DEVELOP
Variable type: integer parameter
Default value is 0.
 0=> do "usual" xc quadrature on fft grid
 1=> do higher accuracy xc quadrature using fft grid
and additional points at the centers of each cube
(doubles number of grid points)the high accuracy version
is only valid for boxcut>=2. If boxcut < 2, the code stops.
For RF calculations only intxc=0 is allowed yet. Moreover,
the GS preparation runs (giving the density file and zeroorder
wavefunctions) must be done with intxc=0
Prior to ABINITv2.3, the choice intxc=1 was favoured (it was the default),
but the continuation of the development of the code lead to prefer
the default intxc=0 . Indeed, the benefit of intxc=1 is
rather small, while making it available for all cases is a
nonnegligible development effort. Other targets are prioritary...
You will notice that many automatice tests use intxc=1. Please,
do not follow this historical choice for your production runs.
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 Complete list of input variables
iprcch
Mnemonics: Integer for PReConditioning of CHarge response
Characteristic: DEVELOP
Variable type: integer parameter
Default for iprcch is 2, unless ionmov=4
and iscf=5, in which
case iprcch is automatically put to 3.
Used when iscf>0, to define the SCF preconditioning scheme.
Potentialbased preconditioning schemes for the SCF loop
are still under development.
The present parameter (charge part : mixed electronicatomic)
describe the way a change of density
is derived from a change of atomic position.
Supported values :
 0 => fixed charge
 1 => rigid ion hypothesis (atomic charge moves with atom)
used to correct the forces
 2 => rigid ion hypothesis (atomic charge moves with atom)
used to correct forces and density
 3 => a different implementation of the rigid ion
hypothesis (atomic charge moves with atom)
used to correct forces and density
For the time being, the choice 3 must be used with ionmov=4
and iscf=5. Otherwise, use the choice 2.
No meaning for RF calculations.
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 Complete list of input variables
iprcfc
Mnemonics: Integer for PReConditioner of Force Constants
Characteristic: DEVELOP
Variable type: integer parameter
Default for iprcfc is 0.
Used when iscf>0, to define the SCF preconditioning scheme.
Potentialbased preconditioning schemes for the SCF loop
are still under development.
The present parameter (force constant part)
describe the way the a change of force
is derived from a change of atomic position.
Supported values :
 0 => hessian is the identity matrix
 1 => hessian is 0.5 times the identity matrix
 2 => hessian is 0.25 times the identity matrix
 1=> hessian is twice the identity matrix
 ... (simply corresponding power of 2 times the identity matrix)
No meaning for RF calculations.
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isecur
Mnemonics: Integer for level of SECURity choice
Characteristic: DEVELOP
Variable type: integer
Default is 0.
In the presently used algorithms, there is a compromise
between speed and robustness, that can be tuned by
using isecur.
If isecur=0, an extrapolation of outofline
data is allowed, and might save one nonSCF calculation every
two line minimisation when some stability conditions
are fulfilled (since there are 2 nonSCF calculations
per line minimisation, 1 out of 4 is saved)
Using isecur=1 or higher integers will raise gradually
the threshold to make extrapolation.
Using isecur=2 will allow to save 2 nonSCF calculations
every three line minimisation, but this can make the
algorithm unstable. Lower values of isecur allows
for more (tentative) savings. In any case, there must
be one nonSCF computation per line minimisation.
No meaning for RF calculations yet.
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 Complete list of input variables
istatr
Mnemonics: Integer for STATus file repetition Rate
istatshft
Mnemonics: Integer for STATus file SHiFT
Characteristic: DEVELOP, NO MULTI
Variable type: integer parameter
Default istatr is 49, and 149 for Cray T3E (slow I/Os).
Values lower than 10 may not work on some machines. Default istatshft is 1.
Govern the rate of output of the status file.
This status file is written when the number of the
call to the status
subroutine is equal to 'istatshft' modulo 'istatr', so that
it is written once every 'istatr' call.
There is also a writing for each of the 5 first calls,
and the 10th call.
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 Complete list of input variables
istwfk
Mnemonics: Integer for choice of STorage of WaveFunction at each k point
Characteristic:
Variable type: integer array istwfk(nkpt)
Default is 0 for all k points for GS calculations.
For RF calculations, the Default is not used :
istwfk is forced to be 1 deep inside the code, for all k points.
For spinorbit calculations (nspinor=2),
istwfk is also forced to be 1, for all k points.
Control the way the
wavefunction for each kpoint is stored inside ABINIT,
in reciprocal space.
For the GS calculations, in the "cg" array containing the
wavefunction coefficients, there is for each kpoint
and each band, a segment cg(1:2,1:npw). The 'full' number
of plane wave is determined by ecut.
However, if the kpoint coordinates are build
only from zeroes and halves (see list below),
the use of timereversal symmetry (that connects coefficients)
has been implemented, in order to use realtocomplex
FFTs (see fftalg), and to treat explicitly only half
of the number of plane waves (this being used as 'npw').
For the RF calculations, there is not only the "cg"
array, but also the "cgq" and "cg1" arrays. For the
timereversal symmetry to decrease the number of
plane waves of these arrays, the q vector MUST be (0 0 0).
Then, for each k point, the same rule as for the
RF can be applied.
WARNING (991018) : for the time being, the timereversal
symmetry cannot be used in the RF calculations.
 1=> do NOT take advantage of the timereversal symmetry
 2=> use timereversal symmetry for k=( 0 0 0 )
 3=> use timereversal symmetry for k=(1/2 0 0 )
 4=> use timereversal symmetry for k=( 0 0 1/2)
 5=> use timereversal symmetry for k=(1/2 0 1/2)
 6=> use timereversal symmetry for k=( 0 1/2 0 )
 7=> use timereversal symmetry for k=(1/2 1/2 0 )
 8=> use timereversal symmetry for k=( 0 1/2 1/2)
 9=> use timereversal symmetry for k=(1/2 1/2 1/2)
 0=> (preprocessed) for each k point, choose automatically
the appropriate timereversal option when it is allowed,
and chose istwfk=1 for all the other k points.
Note that the input variable "mkmem" also controls
the wavefunction storage, but at the
level of core memory versus disk space.
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 Complete list of input variables
ldgapp
Mnemonics:
LeinDobsonGross approximation
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
Concern only the ACFD computation of the correlation energy
(optdriver=3).
If ldgapp > 0, the Lein, Dobson and Gross firstorder
approximation to the correlation energy is also computed during the ACFD run.
[See Lein, Dobson and Gross, J. Comput. Chem. 20,12 (1999)]. This
is only implemented for the RPA, for the PGG kernel and
for the linear energy optimized kernel at the present time.
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 Complete list of input variables
mqgrid
Mnemonics:
Maximum number of Qspace GRID points for pseudopotentials
Characteristic: DEVELOP
Variable type: integer parameter
Default is 1201.
Govern the size of the onedimensional information
related to pseudopotentials, in reciprocal space :
potentials, or projector functions.
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 Complete list of input variables
nbandsus
Mnemonics: Number of BANDs to compute the SUSceptibility
Characteristic:
Variable type: integer parameter
Default value is nband.
Number of bands to be used in the calculation of the susceptibility matrix (ACFD only).
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nbdblock
Mnemonics:
Number of BanDs in a BLOCK
Characteristic: DEVELOP
Variable type: integer parameter
Default is 1
In case of nonstandard, blocked algorithms for the
optimization of the wavefunctions (that is, if
wfoptalg/=0),
nbdblock defines the number of bands (or states)
in a block.
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 Complete list of input variables
ndyson
Mnemonics: Number of points to be added for the solution of the DYSON equation
Characteristic:
Variable type: integer parameter
Default value is 1.
Number of points to be added to lambda=0 and lambda=1 (that are always calculated
for the integration ober the coupling constant lambda in the ACFD calculation of the
exchangecorrelation energy.
 ndyson=1 : let the code decide how many points to use (presently, 3 points
for idyson=1 or 3, and 9 points for
idyson=2)
 ndyson=0 : only compute the noninteracting and fullyinteracting
susceptibility matrices.
 ndyson>0 : use ndyson more points in ]0,1[
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 Complete list of input variables
nfreqsus
Mnemonics:
Number of FREQuencies for the SUSceptibility matrix
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0
If 0, no computation of frequencydependent susceptibility matrix.
If 1 or larger, will read freqsuslo and
freqsusin
to define the frequencies
(1 is currently the only value allowed)
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nloalg
Mnemonics: Non Local ALGorithm
Characteristic: DEVELOP
Variable type: integer variable
Default is 4, except for the NEC where it is 2.
Allows to choose the algorithm
for nonlocal operator application.
On superscalar architectures, the Default nloalg=4 is the best,
but you can save memory by using nloalg=4 .
More detailed explanations :
 nloalg=2 : Should be efficient on vector machines. It is
indeed the fastest algorithm for the NEC, but
actual tests on Fujitsu machine did not gave better
performances than the other options.
 nloalg=3 : same as nloalg==2, but the loop order is inverted.
 nloalg=4 : same as nloalg==3, but maximal use of registers
has been coded. This should be especially efficient on
scalar and superscalar machines. This has been
confirmed by tests.
Negative values of nloalg correspond positive ones,
where the phase precomputation has been suppressed,
in order to save memory space:
an array double precision :: ph3d(2,npw,natom)
is saved (typically half the space needed
for the wavefunctions at 1 k point  this corresponds
to the silicon case). However, the computation of phases
inside nonlop is somehow timeconsuming.
Note : internally, nloalg is an array nloalg(1:4),
that also allows to initialize, in order,
jump, mblkpw, and mincat (not documented). However, only the
first component nloalg(1) is read as an input variable.
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 Complete list of input variables
nnsclo
Mnemonics: Number of NonSelf Consistent LOops
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
Gives the maximum number of
nonselfconsistent loops of nline line minimisations,
in the SCF case (when iscf >0). In the case iscf<=0 ,
the number of nonselfconsistent loops is determined
by nstep.
The Default value of 0 correspond to make
the two first fixed potential determinations
of wavefunctions have 2 nonself consistent loops,
and the next ones to have only 1 nonself consistent loop.
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 Complete list of input variables
optforces
Mnemonics: OPTions for the calculation of FORCES
Characteristic: DEVELOP
Variable type: integer parameter
Default is 1.
Allows to choose options for the calculation of forces.
 optforces=0 : the forces are set to zero, and many steps of the
computation of forces are skipped
 optforces=1 : calculation of forces at each SCF iteration, allowing
to use forces as criterion to stop the SCF cycles
 optforces=2 : calculation of forces at the end of the SCF iterations
(like the stresses)  NOT YET IMPLEMENTED
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ortalg
Mnemonics: ORThogonalisation ALGorithm
Characteristic: DEVELOP
Variable type: integer parameter
Default is 2.
Allows to choose the algorithm
for orthogonalisation.
Positive or zero values make two projections per
line minimisation, one before the preconditioning, one
after. This is the clean application of the bandbyband
CG gradient for finding eigenfunctions.
Negative values make only one projection per line mininisation.
The orthogonalisation step is twice faster, but the
convergence is less good. This actually calls to
a better understanding of this effect.
ortalg=0, 1 or 1 is the conventional coding, actually
identical to the one in versions prior to 1.7
ortalg=2 or 2 try to make better use of existing registers
on the particular machine one is running.
More demanding use of registers
is provided by ortalg=3 or 3, and so on.
The maximal value is presently 4 and 4.
Tests have shown that ortalg=2 or 2 is suitable for
use on the available platforms.
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 Complete list of input variables
qprtrb
Mnemonics: Qwavevector of the PERTurbation
Characteristic: DEVELOP
Variable type: integer array of three values
Default wavevector is 0 0 0.
Gives the wavevector,
in units of reciprocal lattice primitive translations,
of a perturbing potential of strength vprtrb. See vprtrb
for more explanation.
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useria, userib, useric, userid, userie
Mnemonics: USER Integer variables A, B, C, D and E
Characteristic:
Variable type: integers
Default values are 0 .
These are userdefinable integers which the user may
input and then utilize in subroutines of his/her own
design. They are not used in the official versions
of the ABINIT code, and should ease independent
developments (hopefully integrated in the official
version afterwards).
Internally, they are available in the dtset structured datatype,
e.g. dtset%useria .
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 Complete list of input variables
userra, userrb, userrc, userrd, userre
Mnemonics: USER Real variables A, B, C, D, and E
Characteristic:
Variable type: real numbers
These are userdefinable with the same purpose
as useri above.
Default value is 0.0 .
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useylm
Mnemonics: USE YLM (the spherical harmonics)
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
(Not working yet: purely for developpers)
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vprtrb
Mnemonics: potential V for the PeRTuRBation
Characteristic: DEVELOP, ENERGY
Variable type: real array of 2 elements
Default value is 0.d0 0.d0.
Gives the real and imaginary
parts of a scalar potential perturbation.
Can be specified in Ha (the default), Ry, eV or Kelvin, since
ecut has the
'ENERGY' characteristics.
This is made
available for testing responses to such perturbations.
The form of the perturbation, which is added to the local
potential, is:
 (vprtrb(1)+I*vprtrb(2))/2 at G=qprtrb and
 (vprtrb(1)I*vprtrb(2))/2 at G=qprtrb
(see qprtrb also).
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wfoptalg
Mnemonics: WaveFunction OPTimisation ALGorithm
Characteristic: DEVELOP
Variable type: integer parameter
Default is 0.
Allows to choose the algorithm
for the optimisation of the wavefunctions.
The different possibilities are :
 wfoptalg=0 : standard statebystate conjugate gradient algorithm,
with no possibility to parallelize over the states;
 wfoptalg=1 : blocked conjugate gradient algorithm,
with possibility to parallelize over the states (or bands), but at the expense
of a few more operations
when a block of states has been optimized separately, to obtain a coherent
set of wavefunctions. The number of states in a block
is defined in nbdblock
 wfoptalg=2 : minimisation of the residual with respect
to different shifts, in order to cover the whole set of occupied
bands, with possibility to parallelize over blocks of states (or bands).
The number of states in a block
is defined in nbdblock.
THIS IS STILL IN DEVELOPMENT.
 wfoptalg=3 : minimisation of the residual with respect
to a shift. Available only in the nonselfconsistent case
iscf=2,
in order to find eigenvalues and wavefunctions close to a
prescribed value.
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