accesswff : 0However, if mpi_io is available, <b>accesswff</b> will be set to 1 for the datasets for which [[paral_kgb]]=1, while an explicit mention of <b>accesswff</b> in the input file will override this intermediate default. [error reading default]
acell : real array acell(3), represented internally as acell(3,[[nimage]]) [error reading dimensions]
acell : 3*1 (in Bohr). [error reading default]
algalch : 1 for all indices [error reading default]
amu : provided by a database of atomic masses. [error reading default]
angdeg : No Default (use [[rprim]] as Default). [error reading default]
atvshift : a set of 0.0d0. [error reading default]
awtr : 1 (was 0 prior to 5.8) [error reading default]
bdgw : all 0's [error reading default]
cd_customnimfrqs : 0 (off) [error reading default]
cd_full_grid : 0 (off) [error reading default]
cd_imfrqs : none [error reading default]
cd_subset_freq : full set [error reading default]
cgtyphf : 0 if [[usefock]] &lt;=0, and 2 [[usefock]] &lt;=1. [error reading default]
chkexit : 0 (before v5.3, it was 2 for sequential version of ABINIT, 1 for parallel version of ABINIT.) [error reading default]
cineb_start : <b>cineb_start</b>=7 [error reading default]
cmlfile : no file. [error reading default]
dielng : 1.0774841d0 (Bohr), for historical reasons. [error reading default]
diemac : 10<sup>6</sup> (metallic damping). [error reading default]
diemix : 1.0 (norm-conserving psps or [[iprcel]]/=0) or 0.7 (PAW and [[iprcel]]=0). [error reading default]
diemixmag : diemixmag= <a href="vargs.html#diemixmag">diemix</a> when [[iprcel]]=0 or 70<[[iprcel]]<80 or [[iscf]]<10 (SCF mixing on potential), else diemixmag= - <a href="vargs.html#diemixmag">diemix</a> [error reading default]
dmatpawu : real array dmatpawu(2*max([[lpawu]])+1,2*max([[lpawu]])+1, max([[nsppol]],[[nspinor]]), %[[natpawu]]) <br>where %[[natpawu]] is the number of atoms on which LDA/GGA+U is applied.  [error reading dimensions]
dmatpawu : real array dmatpawu(2*max([[lpawu]])+1,2*max([[lpawu]])+1, max([[nsppol]],[[nspinor]]), %[[natpawu]]) <br>where %[[natpawu]] is the number of atoms on which LDA/GGA+U is applied.  [text after dimensions moved to text]
dmatpawu : -10(not defined) [error reading default]
dmftbandf : (to be described)   [error reading dimensions]
dmftbandf : (to be described)   [unknown type]
dmftbandi : (to be described)   [error reading dimensions]
dmftbandi : (to be described)   [unknown type]
dmftqmc_n : double precision   [unknown type]
dynimage : <b>dynimage(:)</b>=1; if [[imgmov]]=2 or 5 (String Method, NEB), <b>dynimage(1)</b>=0 and <b>dynimage([[nimage]])</b>=0. [error reading default]
ecut : None [error reading default]
ecutsm : real parameter (in Hartree)  [error reading dimensions]
ecutwfn : 0.0, although, if a screening or self-energy calculation is done ([[optdriver]]=3 or 4), <b>ecutwfn</b> is automatically set to [[ecut]] [error reading default]
effmass : one. [error reading default]
enunit : 0 (eigenvalues in hartree and phonon frequencies in hartree and cm-1). [error reading default]
eshift : zero. [error reading default]
f4of2_sla : 0.625 for d electron and 0.6681 for f electron [error reading default]
fband : 0.125 in case [[occopt]]==1 (insulating case), 0.500 for other values of [[occopt]] (metallic case) and 0in wavelet caseNot used in case [[occopt]]==0 or 2. [error reading default]
fft_opt_lob : 1If [[paral_kgb]]=1, default is 2. [error reading default]
fftalg : 112, except for VPP Fujitsu, for which the Default is 111, and for NEC, for which the default is 200Moreover, if the FFTW3 library has been enabled, the default becomes 312, EXCEPT if [[usedmft]] is non-zero for at least one dataset<br> Finally, If [[paral_kgb]]=1, <b>fftalg</b> is automatically set to 401, with the hightest precedence. [error reading default]
fftcache : 16Not yet machine-dependent. [error reading default]
freqspmin : -[[freqspmax]] [error reading default]
fxcartfactor : (Bohr^2)/Hartree [error reading default]
ga_opt_percent : double [unknown type]
goprecprm : real array of 3 elements [no dimension]
gw_customnfreqsp : 0 (off) [error reading default]
gw_freqsp : none [error reading default]
gw_frqim_inzgrid : 0 (off) [error reading default]
gw_frqre_inzgrid : 0 (off) [error reading default]
gw_frqre_tangrid : 0 (off) [error reading default]
gw_sctype : 0 so that no choice is done [error reading default]
gw_toldfeig : REAL  [unknown type]
gwencomp : energy  [unknown type]
gwpara : 1 <B>TODO: default should be 2</b>. [error reading default]
iatfix : integer arrays of length [[natfix]], [[natfixx]], [[natfixy]] or [[natfixz]]  [no dimension]
iatfix : No Default (ignored unless [[natfix]],[[natfixx]], [[natfixy]] or [[natfixz]] &gt; 0). [error reading default]
iatfixx : integer arrays of length [[natfix]], [[natfixx]], [[natfixy]] or [[natfixz]]  [no dimension]
iatfixx : No Default (ignored unless [[natfix]],[[natfixx]], [[natfixy]] or [[natfixz]] &gt; 0). [error reading default]
iatfixy : integer arrays of length [[natfix]], [[natfixx]], [[natfixy]] or [[natfixz]]  [no dimension]
iatfixy : No Default (ignored unless [[natfix]],[[natfixx]], [[natfixy]] or [[natfixz]] &gt; 0). [error reading default]
iatfixz : integer arrays of length [[natfix]], [[natfixx]], [[natfixy]] or [[natfixz]]  [no dimension]
iatfixz : No Default (ignored unless [[natfix]],[[natfixx]], [[natfixy]] or [[natfixz]] &gt; 0). [error reading default]
iatsph : integer array iatsph(1:[[natsph]])   [error reading dimensions]
iatsph : 1, 2, ..[[natsph]] [error reading default]
inclvkb : 1 <b>TODO: should be changed to 0 or 2</b> [error reading default]
iprcch : 2.If [[ionmov]]=4 and [[iscf]]=5,<b>iprcch</b> is automatically put to 3If [[paral_kgb]]=1, <b>iprcch</b> is automatically put to 6. [error reading default]
ird1den : 0 when iscf &#62 0, 1 when iscf &#60 0. [error reading default]
irdden : 0 when iscf &#62 0, 1 when iscf &#60 0. [error reading default]
iscf : 7 (norm-conserving), 17 (PAW) or 0 (WVL)(prior to v5.3 : 5 and 14) [error reading default]
istatimg : <b>istatimg</b>= 1 [error reading default]
istatr : 49, and 149 for Cray T3E (slow I/Os).Values lower than 10 may not work on some machinesDefault <b>istatshft</b> is 1. [error reading default]
istatshft : 49, and 149 for Cray T3E (slow I/Os).Values lower than 10 may not work on some machinesDefault <b>istatshft</b> is 1. [error reading default]
istwfk : 0 for all k points for GS calculationsFor RF calculations, the Default is not used : <b>istwfk</b> is forced to be 1 deep inside the code, for all k pointsFor spin-orbit calculations ([[nspinor]]=2), <b>istwfk</b> is also forced to be 1, for all k points. [error reading default]
ixc : <b>ixc</b>=1 (Teter parameterization)However, if all the pseudopotentials have the same value of pspxc, the initial value of <b>ixc</b> will be that common value. [error reading default]
jdtset : the series 1, 2, 3 ..[[ndtset]] . [error reading default]
jellslab : 0 (no jellium slab). [error reading default]
kberry : an array of 0 [error reading default]
kpt : 000(for just one k-point, adequate for one molecule in a supercell) [error reading default]
kptbounds : real array kptbounds(3,abs([[kptopt]])+1)   [error reading dimensions]
kptbounds : No Default [error reading default]
kptgw : all 0.0's [error reading default]
kptns : None [error reading default]
kptopt : 1 (WARNING : was 0 prior to 5.8). [error reading default]
kptrlatt : No default. [error reading default]
kptrlen : 30.0d0 (WARNING : was 20 prior to v5.8). [error reading default]
kssform : 1, i.ethe KSS format [error reading default]
magconon : 0 (off) [error reading default]
max_ncpus : 0</b>. [error reading default]
mband : None [error reading default]
mdwall : 10000.0 Bohr (the walls are extremely far away). [error reading default]
mep_mxstep : <b>mep_mxstep</b>=0.4 Bohr if [[imgmov]]=5 (NEB) otherwise <b>mep_mxstep</b>=100Bohr [error reading default]
mep_solver : <b>mep_solver</b>=0 [error reading default]
mgfft : None [error reading default]
mgfftdg : None [error reading default]
mixalch : 0.d0 (will not accepted !) [error reading default]
mk1mem : [[nkpt]], i.ein-core solution. [error reading default]
mkmem : [[nkpt]], i.ein-core solution. [error reading default]
mkqmem : [[nkpt]], i.ein-core solution. [error reading default]
mpw : None [error reading default]
natcon : integer array of length [[nconeq]] [no dimension]
natfix : 0 (no atoms held fixed). [error reading default]
natfixx : 0 (no atoms held fixed). [error reading default]
natfixy : 0 (no atoms held fixed). [error reading default]
natfixz : 0 (no atoms held fixed). [error reading default]
natpawu : None [error reading default]
nbandhf : the estimated number of occupied states. [error reading default]
nbdbuf : 0However, the default is changed to 2 in some cases, see later. [error reading default]
ndivk : integer array ndivk(abs([[kptopt]]))   [error reading dimensions]
ndivk : No default. [error reading default]
ndivsm : No default. [error reading default]
ndtset : 0 (no multi-data set). [error reading default]
ndynimage : None [error reading default]
neb_algo : <b>neb_algo</b>=1 [error reading default]
nelect : None [error reading default]
nfft : None [error reading default]
nfftdg : None [error reading default]
nfreqmidm : No default [error reading default]
ngfft : 0 0 0 (so, automatic selection of optimal values) [error reading default]
ngfftdg : 0 0 0 (so, automatic selection of optimal values) [error reading default]
ngkpt : No Default [error reading default]
nkpt : 0 if [[kptopt]]/=0, and 1 if [[kptopt]]==0. [error reading default]
nkpthf : the total number of k-point in the full Brillouin zone [error reading default]
nloalg : 4 (norm-conserving psps) or 14 (PAW), except for the NEC where it is 2 (or 12). [error reading default]
nnsclohf : 0 if [[usefock]] &lt;=0, and 1 if [[usefock]] &lt;=1. [error reading default]
nobj : 0 (no use of the geometry builder). [error reading default]
noseft :  [unknown type]
noseft :  [error reading default]
noseinert :  [unknown type]
noseinert :  [error reading default]
npfft : nproc. [error reading default]
npimage : min(nproc,[[ndynimage]]) (see below). [error reading default]
npspalch : None [error reading default]
nscforder :  [unknown type]
nspden : the value of [[nsppol]]. [error reading default]
nspinor : 1 (2 if [[pawspnorb]]=1). [error reading default]
nstep : 30(was 1 before v5.3) [error reading default]
ntyppure : None [error reading default]
objaat : integer arrays objaat([[objan]]) and objbat(<a href="vargeo.html#objan">objbn</a>)  [error reading dimensions]
objaat : None [error reading default]
objaax : real arrays objaax(6) and objbax(6)  [error reading dimensions]
objaax : None [error reading default]
objan : None [error reading default]
objarf : integer arrays objarf(3) and objbrf(3)  [error reading dimensions]
objaro : real arrays objaro(4) and objbro(4)  [error reading dimensions]
objaro : 4*0.0d0 (no rotation). [error reading default]
objatr : real arrays objatr(3,4) and objbtr(3,4) [error reading dimensions]
objatr : 12*0.0d0 (no translation). [error reading default]
occ : 0's. [error reading default]
occopt : <b>occopt</b>=1 [error reading default]
optcell : <b>optcell</b>=0 [error reading default]
optdriver : <b>optdriver</b>=0 [error reading default]
optforces : 2However, <b>optforces</b> is automatically set to 1 when [[toldff]] or [[tolrff]] are non-zero. [error reading default]
ortalg : 2 when [[wfoptalg]] &lt; 10,<br> -2 when [[wfoptalg]] >=10. [error reading default]
pawcpxocc : 1, except for Ground-state static calculations ([[optdriver]]=0, [[ionmov]]<6) with spin-orbit coupling ([[pawspnorb]]=1), density mixing ([[iscf]]>=10) and time-reversal symmetry desactivated for k-points ([[kptopt]]/=1 or 2) [error reading default]
pawecutdg : -1, so pawecutdg MUST be specified for PAW calculations. [error reading default]
pawmixdg : 0 if [[npfft]]=1 (else 1) [error reading default]
pawujat : 1, i.ethe first atom treated with PAW+U. [error reading default]
plowan_it : integer array plowan_it(plowan_nt*3)  [error reading dimensions]
plowan_lcalc : integer array plowan_lcalc(\sum_plowan_natom plowan_nbl(iatom))  [error reading dimensions]
plowan_projcalc : integer array plowan_projcalc(\sum_plowan_natom plowan_nbl(iatom))  [error reading dimensions]
prtatlist : integer array  [no dimension]
prtden : 1(was 0 before v5.3), except when [[nimage]]>1 [error reading default]
prtdensph : 0 except when antiferro-magnetism is activated ([[nsppol]]=1, [[nspden]]=2). [error reading default]
prteig : 1 (was 0 before v5.3), except when [[nimage]]>1 [error reading default]
prtwf : 1, except when [[nimage]]>1 [error reading default]
prtxml : 0 or 1   [unknown type]
qprtrb : integer array of three values [no dimension]
qpt : real array of 3 elements   [no dimension]
qptdm : 000(for just one q-point) [error reading default]
qptn : None [error reading default]
qptrlatt : No default. [error reading default]
ratsph : 2.0 Bohr for norm-conserving psps, PAW radius (found in PAW dataset file) for PAW [error reading default]
rectolden : 0.0E00 (to change) [error reading default]
rf1atpol : integer array of 2 elements   [no dimension]
rf1dir : integer array of 3 elements   [no dimension]
rf2atpol : integer array of 2 elements   [no dimension]
rf2dir : integer array of 3 elements   [no dimension]
rf3atpol : integer array of 2 elements   [no dimension]
rf3dir : integer array of 3 elements   [no dimension]
rfatpol : integer array of 2 elements   [no dimension]
rfdir : integer array of 3 elements   [no dimension]
rprim : real array rprim(3,3), represented internally as rprim(3,3,[[nimage]]) [error reading dimensions]
rprim : 3x3 unity matrix. [error reading default]
rprimd : real array rprimd(3,3), represented internally as rprimd(3,3,[[nimage]]) [error reading dimensions]
rprimd : None [error reading default]
scphon_supercell : integer array of 3 elements [no dimension]
shiftk : 0.5 0.5 0.5 ..0.5 [error reading default]
shiftq : 0.5 0.5 0.5 ..0.5 [error reading default]
spinat : real array spinat(3,[[natom]]) or spinat(3,[[natrd]]) if the symmetriser is used   [error reading dimensions]
spinat : real array spinat(3,[[natom]]) or spinat(3,[[natrd]]) if the symmetriser is used   [text after dimensions moved to text]
spmeth : 0  </b> [error reading default]
strfact : 100.0 (Bohr^2) [error reading default]
string_algo : <b>string_algo</b>=1 [error reading default]
strtarget : 6*0.0 (Ha/Bohr**3) [error reading default]
symrel : the identity matrix for one symmetry. [error reading default]
timopt : 1 for sequential code, 0 for parallel code. [error reading default]
tnons : None [error reading default]
toldfe : 0.0 (stopping condition ignored) [error reading default]
toldff : 0.0 (stopping condition ignored) [error reading default]
tolimg : 5.0d-5 hartree [error reading default]
tolmxf : 5.0d-5 hartree/Bohr. [error reading default]
tolrff : 0.0 (stopping condition ignored) [error reading default]
tolvrs : 0.0 (stopping condition ignored) [error reading default]
tolwfr : 0.0d0 (stopping criterion ignored) [error reading default]
typat : integer array typat([[natom]]) (or : typat([[natrd]]), if the geometry builder is used)  [error reading dimensions]
typat : 1 (for [[natom]]=1) [error reading default]
udtset : No Default (since it is not used when it is not defined). [error reading default]
use_gemm_nonlop : 0 because it is not usually worth using it unless bandpp is large and it requires additional memory [error reading default]
use_gpu_cuda : 1 for ground-state calculations ([[optdriver]]=0) when ABINIT has been compiled using cuda, 0 otherwise [error reading default]
use_nonscf_gkk : 0 for the moment (do not use non-scf method) For old behavior set to 0. [error reading default]
userec : Value is 0 [error reading default]
usewvl : integer (0 or 1) [error reading dimensions]
usewvl : 0 (use plane-wave basis set). [error reading default]
useylm : 0 for norm-conserving pseudopotential(s), 1 for Projector Augmented-Wave (PAW), 1 when the recursion method is used ([[tfkinfunc]]=1). [error reading default]
vaclst : No Default. [error reading default]
vacuum : No Default [error reading default]
vdw_tol : 10^-10 [error reading default]
vel : real array vel(3,[[natom]]) represented internally as vel(3,[[natom]],[[nimage]]) [error reading dimensions]
vel : 3*[[natom]] 0's. [error reading default]
vel_cell : real array vel_cell(3,3) represented internally as vel_cell(3,3,[[nimage]]) [error reading dimensions]
vel_cell : 3*3 0's. [error reading default]
vprtrb : real array of 2 elements   [no dimension]
w90iniprj : 1 (random projections). [error reading default]
w90prtunk : set to zero. [error reading default]
wfoptalg : 0 when [[usepaw]]=0 (norm-conserving pseudopotentials),<br>10 when [[usepaw]]=1 (PAW).<br>Default is 14 if [[paral_kgb]]=1. [error reading default]
xangst : real array xangst(3,[[natom]]) (or xangst(3,[[natrd]]) if the geometry builder is used) [error reading dimensions]
xangst : None [error reading default]
xc_tb09_c : all 99.99d0 [error reading default]
xcart : real array xcart(3,[[natom]]) (or xcart(3,[[natrd]]) if the geometry builder is used)  [error reading dimensions]
xcart : None [error reading default]
xred : real array xred(3,[[natom]]) (or xred(3,[[natrd]]) if the geometry builder is used), represented internally as xred(3,[[natom]],[[nimage]])  [error reading dimensions]
xred : all 0.0d0 [error reading default]
xredsph_extra : unallocated unless [[natsph_extra]] is greater than 0 [error reading default]
xyzfile : No default [error reading default]
zcut : 0.1 eV = 3.67493260d-03Ha [error reading default]
ziontypat : value is set by the pseudopotential files. [error reading default]
znucl : None [error reading default]
