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