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adding several doi references 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13343 c92efa57-630b-4861-b058-cf58834340f0
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kokalj 2017-02-24 10:43:55 +00:00
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commit 12a785d74b
1 changed files with 33 additions and 30 deletions
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PW/Doc/INPUT_PW.def
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@ -17,7 +17,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
Do not start any line in @i cards with a "/" character. Do not start any line in @i cards with a "/" character.
@b {Structure of the input data:} @b {Structure of the input data:}
=============================================================================== ===============================================================================
@b &CONTROL @b &CONTROL
@ -155,17 +155,13 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
info { info {
This flag controls the way wavefunctions are stored to disk : This flag controls the way wavefunctions are stored to disk :
@b .TRUE. collect wavefunctions from all processors, store them .TRUE. collect wavefunctions from all processors, store them
into the output data directory "outdir"/"prefix".save, into the output data directory "outdir"/"prefix".save,
one wavefunction per k-point in subdirs K000001/, ...
K000001/, etc.. Use this if you want wavefunctions
to be readable on a different number of processors.
@b .FALSE. do not collect wavefunctions, leave them in temporary .FALSE. do not collect wavefunctions, leave them in temporary
local files (one per processor). The resulting format local files (one per processor). The resulting format
will be readable only by jobs running on the same ...
number of processors and pools. Requires less I/O
than the previous case.
Note that this flag has no effect on reading, only on writing. Note that this flag has no effect on reading, only on writing.
} }
@ -385,7 +381,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
If .TRUE. perform orbital magnetization calculation. If .TRUE. perform orbital magnetization calculation.
If finite electric field is applied (@ref lelfield==.true.) If finite electric field is applied (@ref lelfield==.true.)
only Kubo terms are computed only Kubo terms are computed
[for details see New J. Phys. 12, 053032 (2010)]. [ for details see New J. Phys. 12, 053032 (2010), doi:10.1088/1367-2630/12/5/053032 ].
The type of calculation is 'nscf' and should be performed The type of calculation is 'nscf' and should be performed
on an automatically generated uniform grid of k points. on an automatically generated uniform grid of k points.
Works ONLY with norm-conserving pseudopotentials. Works ONLY with norm-conserving pseudopotentials.
@ -999,7 +995,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
of the energy step for reciprocal vectors whose square modulus of the energy step for reciprocal vectors whose square modulus
is greater than "ecfixed". In the kinetic energy, G^2 is is greater than "ecfixed". In the kinetic energy, G^2 is
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) ) replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995) See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
doi:10.1016/0022-3697(94)00228-2
} }
} }
@ -1026,8 +1023,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
default {0.106} default {0.106}
info { info {
screening_parameter for HSE like hybrid functionals. screening_parameter for HSE like hybrid functionals.
See J. Chem. Phys. 118, 8207 (2003) For more information, see:
and J. Chem. Phys. 124, 219906 (2006) for more informations. J. Chem. Phys. 118, 8207 (2003), doi:10.1063/1.1564060
J. Chem. Phys. 124, 219906 (2006), doi:10.1063/1.2204597
} }
} }
@ -1394,7 +1392,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
G.J. Martyna, and M.E. Tuckerman, G.J. Martyna, and M.E. Tuckerman,
"A reciprocal space based method for treating long "A reciprocal space based method for treating long
range interactions in ab-initio and force-field-based range interactions in ab-initio and force-field-based
calculation in clusters", J.Chem.Phys. 110, 2810 (1999). calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
doi:10.1063/1.477923.
} }
opt -val 'esm' { opt -val 'esm' {
@ -1503,8 +1502,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
opt -val {'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' } { opt -val {'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' } {
Semiempirical Grimme's DFT-D2. Semiempirical Grimme's DFT-D2.
Optional variables: @ref london_s6, @ref london_rcut, @ref london_c6, @ref london_rvdw, Optional variables: @ref london_s6, @ref london_rcut, @ref london_c6, @ref london_rvdw,
S. Grimme, J. Comp. Chem. 27, 1787 (2006), S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495
V. Barone et al., J. Comp. Chem. 30, 934 (2009). V. Barone et al., J. Comp. Chem. 30, 934 (2009), doi:10.1002/jcc.21112
} }
opt -val {'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler'} { opt -val {'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler'} {
@ -1516,8 +1515,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
opt -val {'XDM', 'xdm'} { opt -val {'XDM', 'xdm'} {
Exchange-hole dipole-moment model. Optional variables: @ref xdm_a1, @ref xdm_a2 Exchange-hole dipole-moment model. Optional variables: @ref xdm_a1, @ref xdm_a2
A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007) A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), doi:10.1063/1.2795701
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 136, 174109 (2012) A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
doi:10.1063/1.4705760
} }
info { Note that non-local functionals (eg vdw-DF) are NOT specified here but in @ref input_dft } info { Note that non-local functionals (eg vdw-DF) are NOT specified here but in @ref input_dft }
} }
@ -1541,8 +1541,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
info { info {
atomic C6 coefficient of each atom type atomic C6 coefficient of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006) are used; ( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
see file Modules/mm_dispersion.f90 ) doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 )
} }
} }
dimension london_rvdw -type REAL -start 1 -end ntyp { dimension london_rvdw -type REAL -start 1 -end ntyp {
@ -1550,8 +1550,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
info { info {
atomic vdw radii of each atom type atomic vdw radii of each atom type
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006) are used; ( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
see file Modules/mm_dispersion.f90 ) doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 )
} }
} }
var london_rcut -type REAL { var london_rcut -type REAL {
@ -1591,7 +1591,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
PW86PBE. PW86PBE.
For other functionals, see: For other functionals, see:
http://schooner.chem.dal.ca/wiki/XDM http://schooner.chem.dal.ca/wiki/XDM
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013) A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
doi:10.1063/1.4705760
} }
} }
var xdm_a2 -type REAL { var xdm_a2 -type REAL {
@ -1602,7 +1603,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
PW86PBE. PW86PBE.
For other functionals, see: For other functionals, see:
http://schooner.chem.dal.ca/wiki/XDM http://schooner.chem.dal.ca/wiki/XDM
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013) A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
doi:10.1063/1.4705760
} }
} }
@ -2040,10 +2042,10 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
} }
opt -val 'langevin' { opt -val 'langevin' {
ion dynamics is over-damped Langevin ion dynamics is over-damped Langevin
} }
opt -val 'langevin-smc' { opt -val 'langevin-smc' {
over-damped Langevin with Smart Monte Carlo: over-damped Langevin with Smart Monte Carlo:
see R.J. Rossky, JCP, 69, 4628(1978) see R.J. Rossky, JCP, 69, 4628 (1978), doi:10.1063/1.436415
} }
info { info {
@b CASE ( @ref calculation == 'vc-relax' ) @b CASE ( @ref calculation == 'vc-relax' )
@ -2876,7 +2878,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
constraint on the projection onto a given direction constraint on the projection onto a given direction
of the vector defined by the position of one atom of the vector defined by the position of one atom
minus the center of mass of the others. minus the center of mass of the others.
G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010) G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
doi:10.1016/j.jnucmat.2010.06.001
} }
} }
} }