mirror of https://gitlab.com/QEF/q-e.git
4601 lines
186 KiB
Modula-2
4601 lines
186 KiB
Modula-2
input_description -distribution {Quantum ESPRESSO} -package PWscf -program pw.x {
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toc {}
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intro {
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@b {Input data format:} { } = optional, [ ] = it depends, | = or
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All quantities whose dimensions are not explicitly specified are in
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RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
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by e); potentials are in energy units (i.e. they are multiplied by e).
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@b BEWARE: TABS, CRLF, ANY OTHER STRANGE CHARACTER, ARE A SOURCES OF TROUBLE
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@b USE ONLY PLAIN ASCII TEXT FILES (CHECK THE FILE TYPE WITH UNIX COMMAND "file")
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Namelists must appear in the order given below.
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Comment lines in @i namelists can be introduced by a "!", exactly as in
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fortran code. Comments lines in @i cards can be introduced by
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either a "!" or a "#" character in the first position of a line.
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Do not start any line in @i cards with a "/" character.
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Leave a space between card names and card options, e.g.
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ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr)
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@b {Structure of the input data:}
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===============================================================================
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@b &CONTROL
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...
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@b /
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@b &SYSTEM
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...
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@b /
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@b &ELECTRONS
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...
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@b /
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[ @b &IONS
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...
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@b / ]
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[ @b &CELL
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...
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@b / ]
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[ @b &FCP
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...
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@b / ]
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[ @b &RISM
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...
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@b / ]
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@b ATOMIC_SPECIES
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X Mass_X PseudoPot_X
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Y Mass_Y PseudoPot_Y
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Z Mass_Z PseudoPot_Z
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@b ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
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X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
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Y 0.5 0.0 0.0
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Z 0.0 0.2 0.2
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@b K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
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if (gamma)
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nothing to read
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if (automatic)
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nk1, nk2, nk3, k1, k2, k3
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if (not automatic)
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nks
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xk_x, xk_y, xk_z, wk
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if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
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[ @b CELL_PARAMETERS { alat | bohr | angstrom }
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v1(1) v1(2) v1(3)
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v2(1) v2(2) v2(3)
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v3(1) v3(2) v3(3) ]
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[ @b OCCUPATIONS
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f_inp1(1) f_inp1(2) f_inp1(3) ... f_inp1(10)
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f_inp1(11) f_inp1(12) ... f_inp1(nbnd)
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[ f_inp2(1) f_inp2(2) f_inp2(3) ... f_inp2(10)
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f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ]
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[ @b CONSTRAINTS
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nconstr { constr_tol }
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constr_type(.) constr(1,.) constr(2,.) [ constr(3,.) constr(4,.) ] { constr_target(.) } ]
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[ @b ATOMIC_VELOCITIES
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label(1) vx(1) vy(1) vz(1)
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.....
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label(n) vx(n) vy(n) vz(n) ]
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[ @b ATOMIC_FORCES
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label(1) Fx(1) Fy(1) Fz(1)
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.....
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label(n) Fx(n) Fy(n) Fz(n) ]
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[ @b ADDITIONAL_K_POINTS
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see: K_POINTS ]
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[ @b SOLVENTS
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label(1) Density(1) Molecule(1)
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label(2) Density(2) Molecule(2)
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.....
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label(nsolv) Density(nsolv) Molecule(nsolv) ]
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[ @b HUBBARD { atomic | ortho-atomic | norm-atomic | wf | pseudo }
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if (DFT+U)
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U label(1)-manifold(1) u_val(1)
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[ J0 label(1)-manifold(1) j0_val(1) ]
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.....
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U label(n)-manifold(n) u_val(n)
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[ J0 label(n)-manifold(n) j0_val(n) ]
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if (DFT+U+J)
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paramType(1) label(1)-manifold(1) paramValue(1)
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.....
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paramType(n) label(n)-manifold(n) paramValue(n)
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if (DFT+U+V)
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U label(I)-manifold(I) u_val(I)
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[ J0 label(I)-manifold(I) j0_val(I) ]
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V label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J)
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.....
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U label(N)-manifold(N) u_val(N)
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[ J0 label(N)-manifold(N) j0_val(N) ]
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V label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M)
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]
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All Hubbard parameters must be specified in eV.
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manifold = 3d, 2p, 4f...
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paramType = U, J, B, E2, or E3
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Check Doc/Hubbard_input.pdf for more details.
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}
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#
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# namelist CONTROL
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#
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namelist CONTROL {
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var calculation -type CHARACTER {
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default { 'scf' }
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options {
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info {
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A string describing the task to be performed. Options are:
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}
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opt -val 'scf' {}
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opt -val 'nscf' {}
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opt -val 'bands' {}
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opt -val 'relax' {}
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opt -val 'md' {}
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opt -val 'vc-relax' {}
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opt -val 'vc-md' {}
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info {
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(vc = variable-cell).
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}
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}
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}
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var title -type CHARACTER {
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default {' '}
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info {
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reprinted on output.
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}
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}
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var verbosity -type CHARACTER {
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default { 'low' }
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options {
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info {
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Currently two verbosity levels are implemented:
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}
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opt -val 'high' {}
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opt -val 'low' {}
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info {
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@b 'debug' and @b 'medium' have the same effect as @b 'high';
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@b 'default' and @b 'minimal' as @b 'low'
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}
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}
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}
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var restart_mode -type CHARACTER {
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default { 'from_scratch' }
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options {
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info { Available options are: }
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opt -val 'from_scratch' {
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From scratch. This is the normal way to perform a PWscf calculation
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}
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opt -val 'restart' {
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From previous interrupted run. Use this switch only if you want to
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continue, using the same number of processors and parallelization,
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an interrupted calculation. Do not use to start a new one, or to
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perform a non-scf calculations. Works only if the calculation was
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cleanly stopped using variable @ref max_seconds, or by user request
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with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
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"outdir"; see variables @ref prefix, @ref outdir). The default for
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@ref startingwfc and @ref startingpot is set to 'file'.
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}
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}
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}
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var wf_collect -type LOGICAL {
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info { OBSOLETE - NO LONGER IMPLEMENTED }
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}
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var nstep -type INTEGER {
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info {
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number of molecular-dynamics or structural optimization steps
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performed in this run. If set to 0, the code performs a quick
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"dry run", stopping just after initialization. This is useful
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to check for input correctness and to have the summary printed.
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NOTE: in MD calculations, the code will perform "nstep" steps
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even if restarting from a previously interrupted calculation.
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}
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default {
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1 if @ref calculation == 'scf', 'nscf', 'bands';
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50 for the other cases
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}
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}
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var iprint -type INTEGER {
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default { write only at convergence }
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info {
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When @ref calculation == 'md' (molecular dynamics)
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trajectory is written every @i iprint md steps.
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}
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}
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var tstress -type LOGICAL {
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default { .false. }
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info {
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calculate stress. It is set to .TRUE. automatically if
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@ref calculation == 'vc-md' or 'vc-relax'
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}
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}
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var tprnfor -type LOGICAL {
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info {
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calculate forces. It is set to .TRUE. automatically if
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@ref calculation == 'relax','md','vc-md'
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}
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}
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var dt -type REAL {
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default { 20.D0 }
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info {
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time step for molecular dynamics, in Rydberg atomic units
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(1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
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Hartree atomic units, half that much!!!)
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}
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}
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var outdir -type CHARACTER {
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default {
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value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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}
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info {
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input, temporary, output files are found in this directory,
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see also @ref wfcdir
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}
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}
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var wfcdir -type CHARACTER {
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default { same as @ref outdir }
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info {
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This directory specifies where to store files generated by
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each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
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machines without a parallel file system: set @ref wfcdir to
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a local file system, while @ref outdir should be a parallel
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or network file system, visible to all processors. Beware:
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in order to restart from interrupted runs, or to perform
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further calculations using the produced data files, you
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may need to copy files to @ref outdir. Works only for pw.x.
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}
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}
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var prefix -type CHARACTER {
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default { 'pwscf' }
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info {
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prepended to input/output filenames:
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prefix.wfc, prefix.rho, etc.
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}
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}
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var lkpoint_dir -type LOGICAL {
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info {
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OBSOLETE - NO LONGER IMPLEMENTED
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}
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}
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var max_seconds -type REAL {
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default { 1.D+7, or 150 days, i.e. no time limit }
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info {
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Jobs stops after @ref max_seconds CPU time. Use this option
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in conjunction with option @ref restart_mode if you need to
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split a job too long to complete into shorter jobs that
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fit into your batch queues.
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}
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}
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var etot_conv_thr -type REAL {
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default { 1.0D-4 }
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info {
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Convergence threshold on total energy (a.u) for ionic
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minimization: the convergence criterion is satisfied
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when the total energy changes less than @ref etot_conv_thr
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between two consecutive scf steps. Note that @ref etot_conv_thr
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is extensive, like the total energy.
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See also @ref forc_conv_thr - both criteria must be satisfied
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}
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}
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var forc_conv_thr -type REAL {
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default { 1.0D-3 }
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info {
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Convergence threshold on forces (a.u) for ionic minimization:
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the convergence criterion is satisfied when all components of
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all forces are smaller than @ref forc_conv_thr.
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See also @ref etot_conv_thr - both criteria must be satisfied
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}
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}
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var disk_io -type CHARACTER {
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default { see below }
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options {
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info {
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Specifies the amount of disk I/O activity:
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(only for binary files and xml data file in data directory;
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other files printed at each molecular dynamics / structural
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optimization step are not controlled by this option )
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}
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opt -val 'high' {
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save charge to disk at each SCF step,
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keep wavefunctions on disk (in "distributed" format),
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save mixing data as well.
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Do not use this option unless you have a good reason!
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It is no longer needed to specify 'high' in order to be able
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to restart from an interrupted calculation (see @ref restart_mode)
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}
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opt -val 'medium' {
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save charge to disk at each SCF step,
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keep wavefunctions on disk only if more than one k-point,
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per process is present, otherwise keep them in memory;
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save them to disk only at the end (in "portable" format)
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}
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opt -val 'low' {
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save charge to disk at each SCF step,
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keep wavefunctions in memory (for all k-points),
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save them to disk only at the end (in "portable" format).
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Reduces I/O but increases memory wrt the previous cases
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}
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opt -val 'nowf' {
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save to disk only the xml data file and the charge density
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at convergence, never save wavefunctions. Restarting from
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an interrupted calculation is not possible with this option.
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}
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opt -val 'minimal' {
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save to disk only the xml data file at convergence
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}
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opt -val 'none' {
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do not save anything to disk
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}
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info {
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@b Default is @b 'low' for the scf case, @b 'medium' otherwise.
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Note that the needed RAM increases as disk I/O decreases
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}
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}
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}
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var pseudo_dir -type CHARACTER {
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default {
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value of the $ESPRESSO_PSEUDO environment variable if set;
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'$HOME/espresso/pseudo/' otherwise
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}
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info {
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directory containing pseudopotential files
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}
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}
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var tefield -type LOGICAL {
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default { .FALSE. }
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info {
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If .TRUE. a saw-like potential simulating an electric field
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is added to the bare ionic potential. See variables @ref edir,
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@ref eamp, @ref emaxpos, @ref eopreg for the form and size of
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the added potential.
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}
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}
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var dipfield -type LOGICAL {
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default { .FALSE. }
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info {
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If .TRUE. and @ref tefield==.TRUE. a dipole correction is also
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added to the bare ionic potential - implements the recipe
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of L. Bengtsson, PRB 59, 12301 (1999). See variables @ref edir,
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@ref emaxpos, @ref eopreg for the form of the correction. Must
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be used ONLY in a slab geometry, for surface calculations,
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with the discontinuity FALLING IN THE EMPTY SPACE.
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}
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}
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var lelfield -type LOGICAL {
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default { .FALSE. }
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info {
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If .TRUE. a homogeneous finite electric field described
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through the modern theory of the polarization is applied.
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This is different from @ref tefield == .true. !
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}
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}
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var nberrycyc -type INTEGER {
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default { 1 }
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info {
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In the case of a finite electric field ( @ref lelfield == .TRUE. )
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it defines the number of iterations for converging the
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wavefunctions in the electric field Hamiltonian, for each
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external iteration on the charge density
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}
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}
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var lorbm -type LOGICAL {
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default { .FALSE. }
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info {
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If @b .TRUE. perform orbital magnetization calculation.
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If finite electric field is applied (@ref lelfield==.true.) only Kubo terms are computed
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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 @b 'nscf' and should be performed on an automatically
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generated uniform grid of k points.
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Works ONLY with norm-conserving pseudopotentials.
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}
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}
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var lberry -type LOGICAL {
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default { .FALSE. }
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info {
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If .TRUE. perform a Berry phase calculation.
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See the header of PW/src/bp_c_phase.f90 for documentation.
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}
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}
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var gdir -type INTEGER {
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info {
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For Berry phase calculation: direction of the k-point
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strings in reciprocal space. Allowed values: 1, 2, 3
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1=first, 2=second, 3=third reciprocal lattice vector
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For calculations with finite electric fields
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(@ref lelfield==.true.) "gdir" is the direction of the field.
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}
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}
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var nppstr -type INTEGER {
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info {
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For Berry phase calculation: number of k-points to be
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calculated along each symmetry-reduced string.
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The same for calculation with finite electric fields
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(@ref lelfield==.true.).
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}
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}
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var gate -type LOGICAL {
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default { .FALSE. }
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see { zgate, relaxz, block, block_1, block_2, block_height }
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info {
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In the case of charged cells (@ref tot_charge .ne. 0) setting gate = .TRUE.
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represents the counter charge (i.e. -tot_charge) not by a homogeneous
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background charge but with a charged plate, which is placed at @ref zgate
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(see below). Details of the gate potential can be found in
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T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014).
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Note, that in systems which are not symmetric with respect to the plate,
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one needs to enable the dipole correction! (@ref dipfield=.true.).
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Currently, symmetry can be used with gate=.true. but carefully check
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that no symmetry is included which maps @i z to -@i z even if in principle one
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could still use them for symmetric systems (i.e. no dipole correction).
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For @ref nosym=.false. verbosity is set to 'high'.
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Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
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}
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}
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var twochem -type LOGICAL {
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default { .FALSE. }
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see { nelec_cond, nbnd_cond, degauss_cond }
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info {
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IF .TRUE. , a two chemical potential calculation for the simulation of
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photoexcited systems is performed, constraining a fraction of the
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electrons in the conduction manifold.
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See G. Marini, M. Calandra; PRB 104, 144103 (2021).
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Note: requires @ref occupations to be set to 'smearing'.
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}
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}
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var lfcp -type LOGICAL {
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default { .FALSE. }
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info {
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If .TRUE. perform a constant bias potential (constant-mu) calculation
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for a system with ESM method. See the header of PW/src/fcp_module.f90
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for documentation. To perform the calculation, you must set a namelist FCP.
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NB:
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- The total energy displayed in output includes the potentiostat
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contribution (-mu*N).
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- @ref calculation must be 'relax' or 'md'.
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|
- @ref assume_isolated = 'esm' and @ref esm_bc = 'bc2' or 'bc3' must be set
|
|
in @ref SYSTEM namelist.
|
|
- ESM-RISM is also supported (@ref assume_isolated = 'esm' and @ref esm_bc = 'bc1'
|
|
and @ref trism = .TRUE.).
|
|
- @ref ignore_wolfe is always .TRUE., for BFGS.
|
|
}
|
|
}
|
|
|
|
var trism -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE. perform a 3D-RISM-SCF calculation
|
|
[for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564].
|
|
The solvent's distributions are calculated by 3D-RISM,
|
|
though solute is treated as SCF. The charge density and
|
|
the atomic positions are optimized, simultaneously with
|
|
the solvents. To perform the calculation, you must set
|
|
a namelist @ref RISM and a card @ref SOLVENTS.
|
|
|
|
If @ref assume_isolated = 'esm' and @ref esm_bc = 'bc1',
|
|
Laue-RISM is calculated instead of 3D-RISM
|
|
and coupled with ESM method (i.e. ESM-RISM).
|
|
[for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)].
|
|
|
|
The default of @ref mixing_beta is 0.2
|
|
for both 3D-RISM and Laue-RISM.
|
|
|
|
For structural relaxation with BFGS,
|
|
@ref ignore_wolfe is always .TRUE. .
|
|
}
|
|
}
|
|
|
|
}
|
|
|
|
|
|
#
|
|
# NAMELIST &SYSTEM
|
|
#
|
|
|
|
namelist SYSTEM {
|
|
|
|
var ibrav -type INTEGER {
|
|
status { REQUIRED }
|
|
info {
|
|
Bravais-lattice index. Optional only if space_group is set.
|
|
If ibrav /= 0, specify EITHER [ @ref celldm(1)-@ref celldm(6) ]
|
|
OR [ @ref A, @ref B, @ref C, @ref cosAB, @ref cosAC, @ref cosBC ]
|
|
but NOT both. The lattice parameter "alat" is set to
|
|
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
|
|
see below for the other parameters.
|
|
For ibrav=0 specify the lattice vectors in @ref CELL_PARAMETERS,
|
|
optionally the lattice parameter alat = celldm(1) (in a.u.)
|
|
or = A (in Angstrom). If not specified, the lattice parameter is
|
|
taken from @ref CELL_PARAMETERS
|
|
IMPORTANT NOTICE 1:
|
|
with ibrav=0 lattice vectors must be given with a sufficiently large
|
|
number of digits and with the correct symmetry, or else symmetry
|
|
detection may fail and strange problems may arise in symmetrization.
|
|
IMPORTANT NOTICE 2:
|
|
do not use celldm(1) or A as a.u. to Ang conversion factor,
|
|
use the true lattice parameters or nothing,
|
|
specify units in @ref CELL_PARAMETERS and @ref ATOMIC_POSITIONS
|
|
|
|
ibrav structure celldm(2)-celldm(6)
|
|
or: b,c,cosbc,cosac,cosab
|
|
0 free
|
|
crystal axis provided in input: see card @ref CELL_PARAMETERS
|
|
|
|
1 cubic P (sc)
|
|
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1)
|
|
|
|
2 cubic F (fcc)
|
|
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
|
|
|
|
3 cubic I (bcc)
|
|
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
|
|
-3 cubic I (bcc), more symmetric axis:
|
|
v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
|
|
|
|
4 Hexagonal and Trigonal P celldm(3)=c/a
|
|
v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
|
|
|
|
5 Trigonal R, 3fold axis c celldm(4)=cos(gamma)
|
|
The crystallographic vectors form a three-fold star around
|
|
the z-axis, the primitive cell is a simple rhombohedron:
|
|
v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz)
|
|
where c=cos(gamma) is the cosine of the angle gamma between
|
|
any pair of crystallographic vectors, tx, ty, tz are:
|
|
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
|
|
-5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma)
|
|
The crystallographic vectors form a three-fold star around
|
|
<111>. Defining a' = a/sqrt(3) :
|
|
v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u)
|
|
where u and v are defined as
|
|
u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty
|
|
and tx, ty, tz as for case ibrav=5
|
|
Note: if you prefer x,y,z as axis in the cubic limit,
|
|
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
|
|
See also the note in Modules/latgen.f90
|
|
|
|
6 Tetragonal P (st) celldm(3)=c/a
|
|
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
|
|
|
|
7 Tetragonal I (bct) celldm(3)=c/a
|
|
v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a)
|
|
|
|
8 Orthorhombic P celldm(2)=b/a
|
|
celldm(3)=c/a
|
|
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)
|
|
|
|
9 Orthorhombic base-centered(bco) celldm(2)=b/a
|
|
celldm(3)=c/a
|
|
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
|
|
-9 as 9, alternate description
|
|
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
|
|
91 Orthorhombic one-face base-centered A-type
|
|
celldm(2)=b/a
|
|
celldm(3)=c/a
|
|
v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2)
|
|
|
|
10 Orthorhombic face-centered celldm(2)=b/a
|
|
celldm(3)=c/a
|
|
v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2)
|
|
|
|
11 Orthorhombic body-centered celldm(2)=b/a
|
|
celldm(3)=c/a
|
|
v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2)
|
|
|
|
12 Monoclinic P, unique axis c celldm(2)=b/a
|
|
celldm(3)=c/a,
|
|
celldm(4)=cos(ab)
|
|
v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c)
|
|
where gamma is the angle between axis a and b.
|
|
-12 Monoclinic P, unique axis b celldm(2)=b/a
|
|
celldm(3)=c/a,
|
|
celldm(5)=cos(ac)
|
|
v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
|
|
where beta is the angle between axis a and c
|
|
|
|
13 Monoclinic base-centered celldm(2)=b/a
|
|
(unique axis c) celldm(3)=c/a,
|
|
celldm(4)=cos(gamma)
|
|
v1 = ( a/2, 0, -c/2),
|
|
v2 = (b*cos(gamma), b*sin(gamma), 0 ),
|
|
v3 = ( a/2, 0, c/2),
|
|
where gamma=angle between axis a and b projected on xy plane
|
|
|
|
-13 Monoclinic base-centered celldm(2)=b/a
|
|
(unique axis b) celldm(3)=c/a,
|
|
celldm(5)=cos(beta)
|
|
v1 = ( a/2, b/2, 0),
|
|
v2 = ( -a/2, b/2, 0),
|
|
v3 = (c*cos(beta), 0, c*sin(beta)),
|
|
where beta=angle between axis a and c projected on xz plane
|
|
IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a
|
|
different definition: v1(old) =-v2(now), v2(old) = v1(now)
|
|
|
|
14 Triclinic celldm(2)= b/a,
|
|
celldm(3)= c/a,
|
|
celldm(4)= cos(bc),
|
|
celldm(5)= cos(ac),
|
|
celldm(6)= cos(ab)
|
|
v1 = (a, 0, 0),
|
|
v2 = (b*cos(gamma), b*sin(gamma), 0)
|
|
v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
|
|
c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
|
|
- cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
|
|
where alpha is the angle between axis b and c
|
|
beta is the angle between axis a and c
|
|
gamma is the angle between axis a and b
|
|
}
|
|
}
|
|
|
|
group {
|
|
label { Either: }
|
|
|
|
dimension celldm -start 1 -end 6 -type REAL {
|
|
see { ibrav }
|
|
info {
|
|
Crystallographic constants - see the @ref ibrav variable.
|
|
Specify either these OR @ref A,@ref B,@ref C,@ref cosAB,@ref cosBC,@ref cosAC NOT both.
|
|
Only needed values (depending on "ibrav") must be specified
|
|
alat = @ref celldm(1) is the lattice parameter "a" (in BOHR)
|
|
If @ref ibrav==0, only @ref celldm(1) is used if present;
|
|
cell vectors are read from card @ref CELL_PARAMETERS
|
|
}
|
|
}
|
|
|
|
label { Or: }
|
|
|
|
vargroup -type REAL {
|
|
var A
|
|
var B
|
|
var C
|
|
var cosAB
|
|
var cosAC
|
|
var cosBC
|
|
see { ibrav }
|
|
info {
|
|
Traditional crystallographic constants:
|
|
|
|
a,b,c in ANGSTROM
|
|
cosAB = cosine of the angle between axis a and b (gamma)
|
|
cosAC = cosine of the angle between axis a and c (beta)
|
|
cosBC = cosine of the angle between axis b and c (alpha)
|
|
|
|
The axis are chosen according to the value of @ref ibrav.
|
|
Specify either these OR @ref celldm but NOT both.
|
|
Only needed values (depending on @ref ibrav) must be specified.
|
|
|
|
The lattice parameter alat = A (in ANGSTROM ).
|
|
|
|
If @ref ibrav == 0, only A is used if present, and
|
|
cell vectors are read from card @ref CELL_PARAMETERS.
|
|
}
|
|
}
|
|
}
|
|
|
|
var nat -type INTEGER {
|
|
status { REQUIRED }
|
|
info {
|
|
number of atoms in the unit cell (ALL atoms, except if
|
|
space_group is set, in which case, INEQUIVALENT atoms)
|
|
}
|
|
}
|
|
|
|
var ntyp -type INTEGER {
|
|
status { REQUIRED }
|
|
info {
|
|
number of types of atoms in the unit cell
|
|
}
|
|
}
|
|
|
|
var nbnd -type INTEGER {
|
|
default {
|
|
for an insulator, @ref nbnd = number of valence bands
|
|
(@ref nbnd = # of electrons /2);
|
|
@br for a metal, 20% more (minimum 4 more)
|
|
}
|
|
info {
|
|
Number of electronic states (bands) to be calculated.
|
|
Note that in spin-polarized calculations the number of
|
|
k-point, not the number of bands per k-point, is doubled
|
|
}
|
|
}
|
|
|
|
var nbnd_cond -type INTEGER {
|
|
default { nbnd_cond = @ref nbnd - # of electrons / 2 in the collinear case;
|
|
nbnd_cond = @ref nbnd - # of electrons in the noncollinear case.
|
|
}
|
|
info {
|
|
Number of electronic states in the conduction manifold
|
|
for a two chemical-potential calculation (@ref twochem=.true.).
|
|
}
|
|
}
|
|
|
|
var tot_charge -type REAL {
|
|
default { 0.0 }
|
|
info {
|
|
Total charge of the system. Useful for simulations with charged cells.
|
|
By default the unit cell is assumed to be neutral (tot_charge=0).
|
|
tot_charge=+1 means one electron missing from the system,
|
|
tot_charge=-1 means one additional electron, and so on.
|
|
|
|
In a periodic calculation a compensating jellium background is
|
|
inserted to remove divergences if the cell is not neutral.
|
|
}
|
|
}
|
|
|
|
dimension starting_charge -start 1 -end ntyp -type REAL {
|
|
default { 0.0 }
|
|
info {
|
|
starting charge on atomic type 'i',
|
|
to create starting potential with @ref startingpot = 'atomic'.
|
|
}
|
|
}
|
|
|
|
var tot_magnetization -type REAL {
|
|
default { -10000 [unspecified] }
|
|
info {
|
|
Total majority spin charge - minority spin charge.
|
|
Used to impose a specific total electronic magnetization.
|
|
If unspecified then tot_magnetization variable is ignored and
|
|
the amount of electronic magnetization is determined during
|
|
the self-consistent cycle.
|
|
}
|
|
}
|
|
|
|
dimension starting_magnetization -start 1 -end ntyp -type REAL {
|
|
default { 0 }
|
|
info {
|
|
Starting spin polarization on atomic type 'i' in a spin-polarized
|
|
(LSDA or non-collinear/spin-orbit) calculation.
|
|
The input values can have an absolute value greater than or equal to 1,
|
|
which will be interpreted as the site's magnetic moment.
|
|
Alternatively, the values can range between -1 and 1,
|
|
which will be interpreted as the site magnetization per valence electron.
|
|
For QE-v7.2 and older versions, only the second option is allowed.
|
|
|
|
If you expect a nonzero magnetization in your ground state,
|
|
you MUST either specify a nonzero value for at least one
|
|
atomic type, or constrain the magnetization using variable
|
|
@ref tot_magnetization for LSDA, @ref constrained_magnetization
|
|
for noncollinear/spin-orbit calculations. If you don't,
|
|
you will get a nonmagnetic (zero magnetization) state.
|
|
In order to perform LSDA calculations for an antiferromagnetic
|
|
state, define two different atomic species corresponding to
|
|
sublattices of the same atomic type.
|
|
|
|
@b {NOTE 1:} @ref starting_magnetization is ignored in most BUT NOT ALL
|
|
cases in non-scf calculations: it is safe to keep the same
|
|
values for the scf and subsequent non-scf calculation.
|
|
|
|
@b {NOTE 2:} If you fix the magnetization with
|
|
@ref tot_magnetization, do not specify @ref starting_magnetization.
|
|
|
|
@b {NOTE 3:} In the noncollinear/spin-orbit case, starting with zero
|
|
starting_magnetization on all atoms imposes time reversal
|
|
symmetry. The magnetization is never calculated and is
|
|
set to zero (the internal variable domag is set to .FALSE.).
|
|
}
|
|
}
|
|
|
|
var ecutwfc -type REAL {
|
|
status { REQUIRED }
|
|
info {
|
|
kinetic energy cutoff (Ry) for wavefunctions
|
|
}
|
|
}
|
|
|
|
var ecutrho -type REAL {
|
|
default { 4 * @ref ecutwfc }
|
|
info {
|
|
Kinetic energy cutoff (Ry) for charge density and potential
|
|
For norm-conserving pseudopotential you should stick to the
|
|
default value, you can reduce it by a little but it will
|
|
introduce noise especially on forces and stress.
|
|
If there are ultrasoft PP, a larger value than the default is
|
|
often desirable (ecutrho = 8 to 12 times @ref ecutwfc, typically).
|
|
PAW datasets can often be used at 4*@ref ecutwfc, but it depends
|
|
on the shape of augmentation charge: testing is mandatory.
|
|
The use of gradient-corrected functional, especially in cells
|
|
with vacuum, or for pseudopotential without non-linear core
|
|
correction, usually requires an higher values of ecutrho
|
|
to be accurately converged.
|
|
}
|
|
}
|
|
|
|
var ecutfock -type REAL {
|
|
default { ecutrho }
|
|
info {
|
|
Kinetic energy cutoff (Ry) for the exact exchange operator in
|
|
EXX type calculations. By default this is the same as @ref ecutrho
|
|
but in some EXX calculations, a significant speed-up can be obtained
|
|
by reducing ecutfock, at the expense of some loss in accuracy.
|
|
Must be .gt. @ref ecutwfc. Not implemented for stress calculation
|
|
and for US-PP and PAW pseudopotentials.
|
|
Use with care, especially in metals where it may give raise
|
|
to instabilities.
|
|
}
|
|
}
|
|
|
|
vargroup -type INTEGER {
|
|
var nr1
|
|
var nr2
|
|
var nr3
|
|
info {
|
|
Three-dimensional FFT mesh (hard grid) for charge
|
|
density (and scf potential). If not specified
|
|
the grid is calculated based on the cutoff for
|
|
charge density (see also @ref ecutrho)
|
|
Note: you must specify all three dimensions for this setting to
|
|
be used.
|
|
}
|
|
}
|
|
|
|
vargroup -type INTEGER {
|
|
var nr1s
|
|
var nr2s
|
|
var nr3s
|
|
info {
|
|
Three-dimensional mesh for wavefunction FFT and for the smooth
|
|
part of charge density ( smooth grid ).
|
|
Coincides with @ref nr1, @ref nr2, @ref nr3 if @ref ecutrho = 4 * ecutwfc ( default )
|
|
Note: you must specify all three dimensions for this setting to
|
|
be used.
|
|
}
|
|
}
|
|
|
|
var nosym -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.TRUE.) symmetry is not used. Consequences:
|
|
|
|
- if a list of k points is provided in input, it is used
|
|
"as is": symmetry-inequivalent k-points are not generated,
|
|
and the charge density is not symmetrized;
|
|
|
|
- if a uniform (Monkhorst-Pack) k-point grid is provided in
|
|
input, it is expanded to cover the entire Brillouin Zone,
|
|
irrespective of the crystal symmetry.
|
|
Time reversal symmetry is assumed so k and -k are considered
|
|
as equivalent unless @ref noinv=.true. is specified.
|
|
|
|
Do not use this option unless you know exactly what you want
|
|
and what you get. May be useful in the following cases:
|
|
- in low-symmetry large cells, if you cannot afford a k-point
|
|
grid with the correct symmetry
|
|
- in MD simulations
|
|
- in calculations for isolated atoms
|
|
}
|
|
}
|
|
|
|
var nosym_evc -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.TRUE.) symmetry is not used, and k points are
|
|
forced to have the symmetry of the Bravais lattice;
|
|
an automatically generated Monkhorst-Pack grid will contain
|
|
all points of the grid over the entire Brillouin Zone,
|
|
plus the points rotated by the symmetries of the Bravais
|
|
lattice which were not in the original grid. The same
|
|
applies if a k-point list is provided in input instead
|
|
of a Monkhorst-Pack grid. Time reversal symmetry is assumed
|
|
so k and -k are equivalent unless @ref noinv=.true. is specified.
|
|
This option differs from @ref nosym because it forces k-points
|
|
in all cases to have the full symmetry of the Bravais lattice
|
|
(not all uniform grids have such property!)
|
|
}
|
|
}
|
|
|
|
var noinv -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.TRUE.) disable the usage of k => -k symmetry
|
|
(time reversal) in k-point generation
|
|
}
|
|
}
|
|
|
|
var no_t_rev -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.TRUE.) disable the usage of magnetic symmetry operations
|
|
that consist in a rotation + time reversal.
|
|
}
|
|
}
|
|
|
|
var force_symmorphic -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.TRUE.) force the symmetry group to be symmorphic by disabling
|
|
symmetry operations having an associated fractionary translation
|
|
}
|
|
}
|
|
|
|
var use_all_frac -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
if (.FALSE.) force real-space FFT grids to be commensurate with
|
|
fractionary translations of non-symmorphic symmetry operations,
|
|
if present (e.g.: if a fractional translation (0,0,c/4) exists,
|
|
the FFT dimension along the c axis must be multiple of 4).
|
|
if (.TRUE.) do not impose any constraints to FFT grids, even in
|
|
the presence of non-symmorphic symmetry operations.
|
|
BEWARE: use_all_frac=.TRUE. may lead to wrong results for
|
|
hybrid functionals and phonon calculations. Both cases use
|
|
symmetrization in real space that works for non-symmorphic
|
|
operations only if the real-space FFT grids are commensurate.
|
|
}
|
|
}
|
|
|
|
var occupations -type CHARACTER {
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'smearing' {
|
|
gaussian smearing for metals;
|
|
see variables @ref smearing and @ref degauss
|
|
}
|
|
opt -val 'tetrahedra' {
|
|
Tetrahedron method, Bloechl's version:
|
|
P.E. Bloechl, PRB 49, 16223 (1994)
|
|
Requires uniform grid of k-points, to be
|
|
automatically generated (see card @ref K_POINTS).
|
|
Well suited for calculation of DOS,
|
|
less so (because not variational) for
|
|
force/optimization/dynamics calculations.
|
|
}
|
|
opt -val 'tetrahedra_lin' {
|
|
Original linear tetrahedron method.
|
|
To be used only as a reference;
|
|
the optimized tetrahedron method is more efficient.
|
|
}
|
|
opt -val 'tetrahedra_opt' {
|
|
Optimized tetrahedron method:
|
|
see M. Kawamura, PRB 89, 094515 (2014).
|
|
Can be used for phonon calculations as well.
|
|
}
|
|
opt -val 'fixed' {
|
|
for insulators with a gap
|
|
}
|
|
opt -val 'from_input' {
|
|
The occupation are read from input file,
|
|
card @ref OCCUPATIONS. Option valid only for a
|
|
single k-point, requires @ref nbnd to be set
|
|
in input. Occupations should be consistent
|
|
with the value of @ref tot_charge.
|
|
}
|
|
}
|
|
}
|
|
|
|
var one_atom_occupations -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
This flag is used for isolated atoms (@ref nat=1) together with
|
|
@ref occupations='from_input'. If it is .TRUE., the wavefunctions
|
|
are ordered as the atomic starting wavefunctions, independently
|
|
from their eigenvalue. The occupations indicate which atomic
|
|
states are filled.
|
|
|
|
The order of the states is written inside the UPF pseudopotential file.
|
|
In the scalar relativistic case:
|
|
S -> l=0, m=0
|
|
P -> l=1, z, x, y
|
|
D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
|
|
|
|
In the noncollinear magnetic case (with or without spin-orbit),
|
|
each group of states is doubled. For instance:
|
|
P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
|
|
Up and down is relative to the direction of the starting
|
|
magnetization.
|
|
|
|
In the case with spin-orbit and time-reversal
|
|
(@ref starting_magnetization=0.0) the atomic wavefunctions are
|
|
radial functions multiplied by spin-angle functions.
|
|
For instance:
|
|
P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
|
|
m_j=-3/2, -1/2, 1/2, 3/2.
|
|
|
|
In the magnetic case with spin-orbit the atomic wavefunctions
|
|
can be forced to be spin-angle functions by setting
|
|
@ref starting_spin_angle to .TRUE..
|
|
}
|
|
}
|
|
|
|
var starting_spin_angle -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
In the spin-orbit case when @ref domag=.TRUE., by default,
|
|
the starting wavefunctions are initialized as in scalar
|
|
relativistic noncollinear case without spin-orbit.
|
|
|
|
By setting @ref starting_spin_angle=.TRUE. this behaviour can
|
|
be changed and the initial wavefunctions are radial
|
|
functions multiplied by spin-angle functions.
|
|
|
|
When @ref domag=.FALSE. the initial wavefunctions are always
|
|
radial functions multiplied by spin-angle functions
|
|
independently from this flag.
|
|
|
|
When @ref lspinorb is .FALSE. this flag is not used.
|
|
}
|
|
}
|
|
|
|
var degauss_cond -type REAL {
|
|
default { 0.D0 Ry }
|
|
info {
|
|
value of the gaussian spreading (Ry) for brillouin-zone
|
|
integration in the conduction manifold in a two-chemical
|
|
potential calculation (@ref twochem=.true.).
|
|
}
|
|
}
|
|
|
|
var nelec_cond -type REAL {
|
|
default { 0.D0 }
|
|
info {
|
|
Number of electrons placed in the conduction manifold in a two-chemical
|
|
potential calculation (@ref twochem=.true.). Of the total # of
|
|
electrons nelec, nelec-nelec_cond will occupy the valence
|
|
manifold and nelec_cond will be constrained in the conduction manifold.
|
|
}
|
|
}
|
|
|
|
var degauss -type REAL {
|
|
default { 0.D0 Ry }
|
|
info {
|
|
value of the gaussian spreading (Ry) for brillouin-zone
|
|
integration in metals.
|
|
}
|
|
}
|
|
|
|
var smearing -type CHARACTER {
|
|
default { 'gaussian' }
|
|
|
|
options {
|
|
info {
|
|
Available options are:
|
|
}
|
|
|
|
opt -val {'gaussian', 'gauss'} {
|
|
ordinary Gaussian spreading (Default)
|
|
}
|
|
|
|
opt -val {'methfessel-paxton', 'm-p', 'mp'} {
|
|
Methfessel-Paxton first-order spreading
|
|
(see PRB 40, 3616 (1989)).
|
|
}
|
|
|
|
opt -val {'marzari-vanderbilt', 'cold', 'm-v', 'mv'} {
|
|
Marzari-Vanderbilt-DeVita-Payne cold smearing
|
|
(see PRL 82, 3296 (1999))
|
|
}
|
|
|
|
opt -val {'fermi-dirac', 'f-d', 'fd'} {
|
|
smearing with Fermi-Dirac function
|
|
}
|
|
}
|
|
}
|
|
|
|
var nspin -type INTEGER {
|
|
default { 1 }
|
|
info {
|
|
nspin = 1 : non-polarized calculation (default)
|
|
|
|
nspin = 2 : spin-polarized calculation, LSDA
|
|
(magnetization along z axis)
|
|
|
|
nspin = 4 : spin-polarized calculation, noncollinear
|
|
(magnetization in generic direction)
|
|
DO NOT specify @ref nspin in this case;
|
|
specify @ref noncolin=.TRUE. instead
|
|
}
|
|
}
|
|
|
|
var sic_gamma -type REAL {
|
|
default { 0 }
|
|
info {
|
|
Strength of the gammaDFT potential.
|
|
}
|
|
}
|
|
|
|
var pol_type -type CHARACTER {
|
|
options {
|
|
info {
|
|
Type of polaron in gammaDFT.
|
|
}
|
|
opt -val 'e' { electron polaron }
|
|
opt -val 'h' { hole polaron }
|
|
}
|
|
}
|
|
|
|
var sic_energy -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
Enable the calculation of the total energy in gammaDFT. When .true.,
|
|
a preliminary calculation is performed to calculate the electron density
|
|
in the absence of the polaron. When .false., the total energy printed in
|
|
output should not be considered. For structural relaxations, it is
|
|
recommended to use .false. to avoid doubling the computational cost.
|
|
}
|
|
}
|
|
|
|
var sci_vb -type REAL {
|
|
default { 0 }
|
|
info {
|
|
Valence band shift (in eV) through self-consistent
|
|
scissor operator. When performing gammaDFT calculations
|
|
of polarons, the polaron level is not shifted.
|
|
}
|
|
}
|
|
|
|
var sci_cb -type REAL {
|
|
default { 0 }
|
|
info {
|
|
Conduction band band shift (in eV) through self-consistent
|
|
scissor operator. When performing gammaDFT calculations
|
|
of polarons, the polaron level is not shifted.
|
|
}
|
|
}
|
|
|
|
var noncolin -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if .true. the program will perform a noncollinear calculation.
|
|
}
|
|
}
|
|
|
|
var ecfixed -type REAL { default { 0.0 }; see { q2sigma } }
|
|
var qcutz -type REAL { default { 0.0 }; see { q2sigma } }
|
|
var q2sigma -type REAL {
|
|
default { 0.1 }
|
|
info {
|
|
ecfixed, qcutz, q2sigma: parameters for modified functional to be
|
|
used in variable-cell molecular dynamics (or in stress calculation).
|
|
"ecfixed" is the value (in Rydberg) of the constant-cutoff;
|
|
"qcutz" and "q2sigma" are the height and the width (in Rydberg)
|
|
of the energy step for reciprocal vectors whose square modulus
|
|
is greater than "ecfixed". In the kinetic energy, G^2 is
|
|
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
|
|
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
|
|
doi:10.1016/0022-3697(94)00228-2
|
|
}
|
|
}
|
|
|
|
var input_dft -type CHARACTER {
|
|
default { read from pseudopotential files }
|
|
info {
|
|
Exchange-correlation functional: eg 'PBE', 'BLYP' etc
|
|
See Modules/funct.f90 for allowed values.
|
|
Overrides the value read from pseudopotential files.
|
|
Use with care and if you know what you are doing!
|
|
}
|
|
}
|
|
|
|
var ace -type LOGICAL {
|
|
default {true }
|
|
info {
|
|
Use Adaptively Compressed Exchange operator as in
|
|
Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092
|
|
|
|
Set to false to use standard Exchange (much slower)
|
|
}
|
|
}
|
|
|
|
|
|
var exx_fraction -type REAL {
|
|
default { it depends on the specified functional }
|
|
info {
|
|
Fraction of EXX for hybrid functional calculations. In the case of
|
|
@ref input_dft='PBE0', the default value is 0.25, while for @ref input_dft='B3LYP'
|
|
the @ref exx_fraction default value is 0.20.
|
|
}
|
|
}
|
|
|
|
var screening_parameter -type REAL {
|
|
default {0.106}
|
|
info {
|
|
screening_parameter for HSE like hybrid functionals.
|
|
For more information, see:
|
|
J. Chem. Phys. 118, 8207 (2003), doi:10.1063/1.1564060
|
|
J. Chem. Phys. 124, 219906 (2006), doi:10.1063/1.2204597
|
|
}
|
|
}
|
|
|
|
|
|
var exxdiv_treatment -type CHARACTER {
|
|
default {'gygi-baldereschi'}
|
|
options {
|
|
info {
|
|
Specific for EXX. It selects the kind of approach to be used
|
|
for treating the Coulomb potential divergencies at small q vectors.
|
|
}
|
|
|
|
opt -val 'gygi-baldereschi' {
|
|
appropriate for cubic and quasi-cubic supercells
|
|
}
|
|
|
|
opt -val 'vcut_spherical' {
|
|
appropriate for cubic and quasi-cubic supercells
|
|
(untested for non-orthogonal crystal axis)
|
|
}
|
|
|
|
opt -val 'vcut_ws' {
|
|
appropriate for strongly anisotropic supercells, see also @ref ecutvcut
|
|
(untested for non-orthogonal crystal axis)
|
|
}
|
|
|
|
opt -val 'none' {
|
|
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
|
}
|
|
}
|
|
}
|
|
|
|
var x_gamma_extrapolation -type LOGICAL {
|
|
default {.true.}
|
|
info {
|
|
Specific for EXX. If .true., extrapolate the G=0 term of the
|
|
potential (see README in examples/EXX_example for more)
|
|
Set this to .false. for GAU-PBE.
|
|
}
|
|
}
|
|
|
|
var ecutvcut -type REAL {
|
|
default { 0.0 Ry }
|
|
see { exxdiv_treatment }
|
|
info {
|
|
Reciprocal space cutoff for correcting Coulomb potential
|
|
divergencies at small q vectors.
|
|
}
|
|
}
|
|
|
|
vargroup -type INTEGER {
|
|
var nqx1
|
|
var nqx2
|
|
var nqx3
|
|
info {
|
|
Three-dimensional mesh for q (k1-k2) sampling of
|
|
the Fock operator (EXX). Can be smaller than
|
|
the number of k-points.
|
|
|
|
Currently this defaults to the size of the k-point mesh used.
|
|
In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
|
|
}
|
|
}
|
|
|
|
var localization_thr -type REAL {
|
|
default {0.0 }
|
|
info {
|
|
Overlap threshold over which the exchange integral over a pair of localized orbitals
|
|
is included in the evaluation of EXX operator. Any value greater than 0.0 triggers
|
|
the SCDM localization and the evaluation on EXX using the localized orbitals.
|
|
Very small value of the threshold should yield the same result as the default EXX
|
|
evaluation }
|
|
}
|
|
|
|
multidimension Hubbard_occ -start 1,1 -end ntyp,3 -indexes ityp,i -type REAL {
|
|
default { read from pseudopotentials }
|
|
info {
|
|
Hubbard occupations is the number of electrons in the
|
|
Hubbard manifold. By default they are initialized by
|
|
reading the occupations from pseudopotentials. If specified
|
|
from the input, then the values read from the pseudopotentials
|
|
will be overwritten.
|
|
The second index of the Hubbard_occ array corresponds to the
|
|
Hubbard manifold number. It is possible to specify up to
|
|
three Hubbard manifolds per Hubbard atom. However, if you want
|
|
to specify three manifolds then the second and the third manifolds
|
|
will be considered as one effective manifold (see Doc/Hubbard_input.pdf)
|
|
}
|
|
}
|
|
dimension Hubbard_alpha -start 1 -end ntyp -type REAL {
|
|
default { 0.D0 for all species }
|
|
info {
|
|
Hubbard_alpha(i) is the perturbation (on atom i, in eV)
|
|
used to compute U (and V) with the linear-response method of
|
|
Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
|
|
(only for DFT+U or DFT+U+V).
|
|
|
|
Note: Hubbard U and V can be computed using the HP code
|
|
which is based on density-functional perturbation theory,
|
|
and it gives exactly the same result as the method of
|
|
Cococcioni and de Gironcoli.
|
|
}
|
|
}
|
|
dimension Hubbard_beta -start 1 -end ntyp -type REAL {
|
|
default { 0.D0 for all species }
|
|
info {
|
|
Hubbard_beta(i) is the perturbation (on atom i, in eV)
|
|
used to compute J0 with the linear-response method of
|
|
Cococcioni and de Gironcoli, PRB 71, 035105 (2005)
|
|
(only for DFT+U or DFT+U+V). See also
|
|
PRB 84, 115108 (2011).
|
|
}
|
|
}
|
|
|
|
multidimension starting_ns_eigenvalue -indexes m,ispin,ityp -start 1,1,1 -end 2*lmax+1,nspin\ or\ npol,ntyp -type REAL {
|
|
default { -1.d0 that means NOT SET }
|
|
info {
|
|
In the first iteration of an DFT+U run it overwrites
|
|
the m-th eigenvalue of the ns occupation matrix for the
|
|
ispin component of atomic species ityp.
|
|
For the noncollinear case, the ispin index runs up to npol=2
|
|
The value lmax is given by the maximum angular momentum
|
|
number to which the Hubbard U is applied.
|
|
Leave unchanged eigenvalues that are not set.
|
|
This is useful to suggest the desired orbital occupations
|
|
when the default choice takes another path.
|
|
}
|
|
}
|
|
|
|
var dmft -type LOGICAL {
|
|
default { .FALSE. }
|
|
status {
|
|
Requires compilation with hdf5 support
|
|
}
|
|
info {
|
|
If true, nscf calculation will exit in restart mode, scf calculation
|
|
will restart from there if DMFT updates are provided as hdf5 archive.
|
|
Scf calculation should be used only with @ref electron_maxstep = 1.
|
|
@ref K_POINTS have to be identical and given explicitly with @ref nosym.
|
|
}
|
|
}
|
|
|
|
var dmft_prefix -type CHARACTER {
|
|
default { @ref prefix }
|
|
info {
|
|
prepended to hdf5 archive: dmft_prefix.h5
|
|
|
|
DMFT update should be provided in group/dataset as:
|
|
- dft_misc_input/band_window with dimension [1, number of k-points, 2 (real + complex)]
|
|
- dft_update/delta_N with dimension [number of k-points, number of correlated orbitals,
|
|
number of correlated orbitals, 2 (real + complex)]
|
|
}
|
|
}
|
|
|
|
var ensemble_energies -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
If @ref ensemble_energies = .true., an ensemble of xc energies
|
|
is calculated non-selfconsistently for perturbed
|
|
exchange-enhancement factors and LDA vs. PBE correlation
|
|
ratios after each converged electronic ground state
|
|
calculation.
|
|
|
|
Ensemble energies can be analyzed with the 'bee' utility
|
|
included with libbeef.
|
|
|
|
Requires linking against libbeef.
|
|
@ref input_dft must be set to a BEEF-type functional
|
|
(e.g. input_dft = 'BEEF-vdW')
|
|
}
|
|
}
|
|
|
|
var edir -type INTEGER {
|
|
info {
|
|
The direction of the electric field or dipole correction is
|
|
parallel to the bg(:,edir) reciprocal lattice vector, so the
|
|
potential is constant in planes defined by FFT grid points;
|
|
@ref edir = 1, 2 or 3. Used only if @ref tefield is .TRUE.
|
|
}
|
|
}
|
|
|
|
var emaxpos -type REAL {
|
|
default { 0.5D0 }
|
|
info {
|
|
Position of the maximum of the saw-like potential along crystal
|
|
axis @ref edir, within the unit cell (see below), 0 < emaxpos < 1
|
|
Used only if @ref tefield is .TRUE.
|
|
}
|
|
}
|
|
|
|
var eopreg -type REAL {
|
|
default { 0.1D0 }
|
|
info {
|
|
Zone in the unit cell where the saw-like potential decreases.
|
|
( see below, 0 < eopreg < 1 ). Used only if @ref tefield is .TRUE.
|
|
}
|
|
}
|
|
|
|
var eamp -type REAL {
|
|
default { 0.001 a.u. }
|
|
info {
|
|
Amplitude of the electric field, in ***Hartree*** a.u.;
|
|
1 a.u. = 51.4220632*10^10 V/m. Used only if @ref tefield==.TRUE.
|
|
The saw-like potential increases with slope @ref eamp in the
|
|
region from (@ref emaxpos+@ref eopreg-1) to (@ref emaxpos), then decreases
|
|
to 0 until (@ref emaxpos+@ref eopreg), in units of the crystal
|
|
vector @ref edir. Important: the change of slope of this
|
|
potential must be located in the empty region, or else
|
|
unphysical forces will result.
|
|
}
|
|
}
|
|
|
|
dimension angle1 -start 1 -end ntyp -type REAL {
|
|
info {
|
|
The angle expressed in degrees between the initial
|
|
magnetization and the z-axis. For noncollinear calculations
|
|
only; index i runs over the atom types.
|
|
}
|
|
}
|
|
|
|
dimension angle2 -start 1 -end ntyp -type REAL {
|
|
info {
|
|
The angle expressed in degrees between the projection
|
|
of the initial magnetization on x-y plane and the x-axis.
|
|
For noncollinear calculations only.
|
|
}
|
|
}
|
|
|
|
var lforcet -type LOGICAL {
|
|
info {
|
|
When starting a non collinear calculation using an existing density
|
|
file from a collinear lsda calculation assumes previous density points in
|
|
@i z direction and rotates it in the direction described by @ref angle1 and
|
|
@ref angle2 variables for atomic type 1
|
|
}
|
|
}
|
|
|
|
var constrained_magnetization -type CHARACTER {
|
|
see { lambda, fixed_magnetization }
|
|
default { 'none' }
|
|
options {
|
|
info {
|
|
Used to perform constrained calculations in magnetic systems.
|
|
Currently available choices:
|
|
}
|
|
|
|
opt -val 'none' {
|
|
no constraint
|
|
}
|
|
|
|
opt -val 'total' {
|
|
total magnetization is constrained by
|
|
adding a penalty functional to the total energy:
|
|
|
|
LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2
|
|
|
|
where the sum over i runs over the three components of
|
|
the magnetization. Lambda is a real number (see below).
|
|
Noncolinear case only. Use @ref tot_magnetization for LSDA
|
|
}
|
|
|
|
opt -val 'atomic' {
|
|
atomic magnetization are constrained to the defined
|
|
starting magnetization adding a penalty:
|
|
|
|
LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2
|
|
|
|
where i runs over the cartesian components (or just z
|
|
in the collinear case) and itype over the types (1-ntype).
|
|
mcons(:,:) array is defined from starting_magnetization,
|
|
(also from angle1, angle2 in the noncollinear case).
|
|
lambda is a real number
|
|
}
|
|
opt -val {'total direction'} {
|
|
the angle theta of the total magnetization
|
|
with the z axis (theta = fixed_magnetization(3))
|
|
is constrained:
|
|
|
|
LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2
|
|
|
|
where mag_tot is the modulus of the total magnetization.
|
|
}
|
|
opt -val {'atomic direction'} {
|
|
not all the components of the atomic
|
|
magnetic moment are constrained but only the cosine
|
|
of angle1, and the penalty functional is:
|
|
|
|
LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2
|
|
}
|
|
info {
|
|
N.B.: symmetrization may prevent to reach the desired orientation
|
|
of the magnetization. Try not to start with very highly symmetric
|
|
configurations or use the nosym flag (only as a last remedy)
|
|
}
|
|
}
|
|
}
|
|
|
|
dimension fixed_magnetization -start 1 -end 3 -type REAL {
|
|
see { constrained_magnetization }
|
|
default { 0.d0 }
|
|
info {
|
|
total magnetization vector (x,y,z components) to be kept
|
|
fixed when @ref constrained_magnetization=='total'
|
|
}
|
|
}
|
|
|
|
var lambda -type REAL {
|
|
see { constrained_magnetization }
|
|
default { 1.d0 }
|
|
info {
|
|
parameter used for constrained_magnetization calculations
|
|
N.B.: if the scf calculation does not converge, try to reduce lambda
|
|
to obtain convergence, then restart the run with a larger lambda
|
|
}
|
|
}
|
|
|
|
var report -type INTEGER {
|
|
default { -1 }
|
|
info {
|
|
determines when atomic magnetic moments are printed on output:
|
|
@b {report = 0} never
|
|
@b {report =-1} at the beginning of the scf and at convergence
|
|
@b {report = N} as -1, plus every N scf iterations
|
|
}
|
|
}
|
|
|
|
var lspinorb -type LOGICAL {
|
|
info {
|
|
if .TRUE. the noncollinear code can use a pseudopotential with
|
|
spin-orbit.
|
|
}
|
|
}
|
|
|
|
var assume_isolated -type CHARACTER {
|
|
default { 'none' }
|
|
options {
|
|
info {
|
|
Used to perform calculation assuming the system to be
|
|
isolated (a molecule or a cluster in a 3D supercell).
|
|
|
|
Currently available choices:
|
|
}
|
|
|
|
opt -val 'none' {
|
|
(default): regular periodic calculation w/o any correction.
|
|
}
|
|
opt -val {'makov-payne', 'm-p', 'mp'} {
|
|
the Makov-Payne correction to the
|
|
total energy is computed. An estimate of the vacuum
|
|
level is also calculated so that eigenvalues can be
|
|
properly aligned. ONLY FOR CUBIC SYSTEMS (@ref ibrav=1,2,3).
|
|
Theory: G.Makov, and M.C.Payne,
|
|
"Periodic boundary conditions in ab initio
|
|
calculations" , PRB 51, 4014 (1995).
|
|
}
|
|
|
|
opt -val {'martyna-tuckerman', 'm-t', 'mt'} {
|
|
Martyna-Tuckerman correction
|
|
to both total energy and scf potential. Adapted from:
|
|
G.J. Martyna, and M.E. Tuckerman,
|
|
"A reciprocal space based method for treating long
|
|
range interactions in ab-initio and force-field-based
|
|
calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
|
|
doi:10.1063/1.477923.
|
|
}
|
|
|
|
opt -val 'esm' {
|
|
Effective Screening Medium Method.
|
|
For polarized or charged slab calculation, embeds
|
|
the simulation cell within an effective semi-
|
|
infinite medium in the perpendicular direction
|
|
(along z). Embedding regions can be vacuum or
|
|
semi-infinite metal electrodes (use @ref esm_bc to
|
|
choose boundary conditions). If between two
|
|
electrodes, an optional electric field
|
|
(@ref esm_efield) may be applied. Method described in
|
|
M. Otani and O. Sugino, "First-principles calculations
|
|
of charged surfaces and interfaces: A plane-wave
|
|
nonrepeated slab approach", PRB 73, 115407 (2006).
|
|
|
|
NB:
|
|
- Two dimensional (xy plane) average charge density
|
|
and electrostatic potentials are printed out to
|
|
'prefix.esm1'.
|
|
|
|
- Requires cell with a_3 lattice vector along z,
|
|
normal to the xy plane, with the slab centered
|
|
around z=0.
|
|
|
|
- For bc2 with an electric field and bc3 boundary
|
|
conditions, the inversion symmetry along z-direction
|
|
is automatically eliminated.
|
|
|
|
- In case of calculation='vc-relax', use
|
|
@ref cell_dofree='2Dxy' or other parameters so that
|
|
c-vector along z-axis should not be moved.
|
|
|
|
See @ref esm_bc, @ref esm_efield, @ref esm_w, @ref esm_nfit.
|
|
}
|
|
opt -val '2D' {
|
|
Truncation of the Coulomb interaction in the z direction
|
|
for structures periodic in the x-y plane. Total energy,
|
|
forces and stresses are computed in a two-dimensional framework.
|
|
Linear-response calculations () done on top of a self-consistent
|
|
calculation with this flag will automatically be performed in
|
|
the 2D framework as well. Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017), "Density functional
|
|
perturbation theory for gated two-dimensional heterostructures:
|
|
Theoretical developments and application to flexural phonons in graphene",
|
|
PRB, 96, 075448 (2017).
|
|
|
|
NB:
|
|
- The length of the unit-cell along the z direction should
|
|
be larger than twice the thickness of the 2D material
|
|
(including electrons). A reasonable estimate for a
|
|
layer's thickness could be the interlayer distance in the
|
|
corresponding layered bulk material. Otherwise,
|
|
the atomic thickness + 10 bohr should be a safe estimate.
|
|
There is also a lower limit of 20 bohr imposed by the cutoff
|
|
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
|
|
|
|
- As for ESM above, only in-plane stresses make sense and one
|
|
should use @ref cell_dofree= '2Dxy' in a @b vc-relax calculation.
|
|
}
|
|
}
|
|
}
|
|
|
|
var esm_bc -type CHARACTER {
|
|
see { assume_isolated }
|
|
default { 'pbc' }
|
|
options {
|
|
info {
|
|
If @ref assume_isolated = 'esm', determines the boundary
|
|
conditions used for either side of the slab.
|
|
|
|
Currently available choices:
|
|
}
|
|
|
|
opt -val 'pbc' { (default): regular periodic calculation (no ESM). }
|
|
|
|
opt -val 'bc1' { Vacuum-slab-vacuum (open boundary conditions). }
|
|
|
|
opt -val 'bc2' {
|
|
Metal-slab-metal (dual electrode configuration).
|
|
See also @ref esm_efield.
|
|
}
|
|
opt -val 'bc3' { Vacuum-slab-metal }
|
|
}
|
|
}
|
|
|
|
var esm_w -type REAL {
|
|
see { assume_isolated }
|
|
default { 0.d0 }
|
|
info {
|
|
If @ref assume_isolated = 'esm', determines the position offset
|
|
[in a.u.] of the start of the effective screening region,
|
|
measured relative to the cell edge. (ESM region begins at
|
|
z = +/- [L_z/2 + esm_w] ).
|
|
}
|
|
}
|
|
|
|
var esm_efield -type REAL {
|
|
see { assume_isolated }
|
|
default { 0.d0 }
|
|
info {
|
|
If @ref assume_isolated = 'esm' and @ref esm_bc = 'bc2', gives the
|
|
magnitude of the electric field [Ry/a.u.] to be applied
|
|
between semi-infinite ESM electrodes.
|
|
}
|
|
}
|
|
|
|
var esm_nfit -type INTEGER {
|
|
see { assume_isolated }
|
|
default { 4 }
|
|
info {
|
|
If @ref assume_isolated = 'esm', gives the number of z-grid points
|
|
for the polynomial fit along the cell edge.
|
|
}
|
|
}
|
|
|
|
var lgcscf -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE. perform a constant bias potential (constant-mu) calculation
|
|
with Grand-Canonical SCF. (JCP 146, 114104 (2017), R.Sundararaman, et al.)
|
|
|
|
NB:
|
|
- The total energy displayed in output includes the potentiostat
|
|
contribution (-mu*N).
|
|
- @ref assume_isolated = 'esm' and @ref esm_bc = 'bc2' or 'bc3' must be set
|
|
in @ref SYSTEM namelist.
|
|
- ESM-RISM is also supported (@ref assume_isolated = 'esm' and @ref esm_bc = 'bc1'
|
|
and @ref trism = .TRUE.).
|
|
- @ref mixing_mode has to be 'TF' or 'local-TF', also its default is 'TF.'
|
|
- The default of @ref mixing_beta is 0.1 with ESM-RISM, 0.2 without ESM-RISM.
|
|
- The default of @ref diago_thr_init is 1.D-5.
|
|
- @ref diago_full_acc is always .TRUE. .
|
|
- @ref diago_rmm_conv is always .TRUE. .
|
|
}
|
|
}
|
|
|
|
var gcscf_mu -type REAL {
|
|
status { REQUIRED }
|
|
info {
|
|
The target Fermi energy (eV) of GC-SCF. One can start
|
|
with appropriate total charge of the system by giving @ref tot_charge .
|
|
}
|
|
}
|
|
|
|
var gcscf_conv_thr -type REAL {
|
|
default { 1.D-2 }
|
|
info {
|
|
Convergence threshold of Fermi energy (eV) for GC-SCF.
|
|
}
|
|
}
|
|
|
|
var gcscf_beta -type REAL {
|
|
default { 0.05D0 }
|
|
info {
|
|
Mixing factor for GC-SCF.
|
|
Larger values are recommended,
|
|
if systems with small DOS on Fermi surface as graphite.
|
|
}
|
|
}
|
|
|
|
var vdw_corr -type CHARACTER {
|
|
default { 'none' }
|
|
see {
|
|
london_s6, london_rcut, london_c6, london_rvdw,
|
|
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
|
|
}
|
|
options {
|
|
info {
|
|
Type of Van der Waals correction. Allowed values:
|
|
}
|
|
|
|
opt -val {'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d'} {
|
|
Semiempirical Grimme's DFT-D2. Optional variables:
|
|
@ref london_s6, @ref london_rcut, @ref london_c6, @ref london_rvdw
|
|
S. Grimme, J. Comp. Chem. 27, 1787 (2006), doi:10.1002/jcc.20495
|
|
V. Barone et al., J. Comp. Chem. 30, 934 (2009), doi:10.1002/jcc.21112
|
|
}
|
|
|
|
opt -val {'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' } {
|
|
Semiempirical Grimme's DFT-D3. Optional variables:
|
|
@ref dftd3_version, @ref dftd3_threebody
|
|
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1063/1.3382344
|
|
}
|
|
|
|
opt -val {'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler'} {
|
|
Tkatchenko-Scheffler dispersion corrections with first-principle derived
|
|
C6 coefficients.
|
|
Optional variables: @ref ts_vdw_econv_thr, @ref ts_vdw_isolated
|
|
See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).
|
|
}
|
|
|
|
opt -val {'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw'} {
|
|
Many-body dipersion (MBD) correction to long-range interactions.
|
|
Optional variables: @ref ts_vdw_isolated
|
|
A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140
|
|
18A508 (2014).
|
|
}
|
|
|
|
opt -val {'XDM', 'xdm'} {
|
|
Exchange-hole dipole-moment model. Optional variables: @ref xdm_a1, @ref xdm_a2
|
|
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), doi:10.1063/1.2795701
|
|
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 }
|
|
}
|
|
}
|
|
|
|
var london -type LOGICAL {
|
|
default { .FALSE. }
|
|
status {
|
|
OBSOLESCENT, same as @ref vdw_corr='DFT-D'
|
|
}
|
|
}
|
|
|
|
var london_s6 -type REAL {
|
|
default { 0.75 }
|
|
info {
|
|
global scaling parameter for DFT-D. Default is good for PBE.
|
|
}
|
|
}
|
|
dimension london_c6 -type REAL -start 1 -end ntyp {
|
|
default { standard Grimme-D2 values }
|
|
info {
|
|
atomic C6 coefficient of each atom type
|
|
|
|
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
|
doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 )
|
|
}
|
|
}
|
|
dimension london_rvdw -type REAL -start 1 -end ntyp {
|
|
default { standard Grimme-D2 values }
|
|
info {
|
|
atomic vdw radii of each atom type
|
|
|
|
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
|
doi:10.1002/jcc.20495 are used; see file Modules/mm_dispersion.f90 )
|
|
}
|
|
}
|
|
var london_rcut -type REAL {
|
|
default { 200 }
|
|
info {
|
|
cutoff radius (a.u.) for dispersion interactions
|
|
}
|
|
}
|
|
var dftd3_version -type integer {
|
|
default { 3 }
|
|
options {
|
|
info {
|
|
Version of Grimme implementation of Grimme-D3:
|
|
}
|
|
opt -val {dftd3_version = 2} {
|
|
Original Grimme-D2 parametrization
|
|
}
|
|
opt -val {dftd3_version = 3} {
|
|
Grimme-D3 (zero damping)
|
|
}
|
|
opt -val {dftd3_version = 4} {
|
|
Grimme-D3 (BJ damping)
|
|
}
|
|
opt -val {dftd3_version = 5} {
|
|
Grimme-D3M (zero damping)
|
|
}
|
|
opt -val {dftd3_version = 6} {
|
|
Grimme-D3M (BJ damping)
|
|
}
|
|
|
|
info {
|
|
NOTE: not all functionals are parametrized.
|
|
}
|
|
}
|
|
}
|
|
var dftd3_threebody -type LOGICAL {
|
|
default { TRUE }
|
|
info {
|
|
Turn three-body terms in Grimme-D3 on. If .false. two-body contributions
|
|
only are computed, using two-body parameters of Grimme-D3.
|
|
If dftd3_version=2, three-body contribution is always disabled.
|
|
}
|
|
}
|
|
var ts_vdw_econv_thr -type REAL {
|
|
default { 1.D-6 }
|
|
info {
|
|
Optional: controls the convergence of the vdW energy (and forces). The default value
|
|
is a safe choice, likely too safe, but you do not gain much in increasing it
|
|
}
|
|
}
|
|
|
|
var ts_vdw_isolated -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the
|
|
Many-Body dispersion (MBD) energy for an isolated (non-periodic) system.
|
|
}
|
|
}
|
|
|
|
var xdm -type LOGICAL {
|
|
default { .FALSE. }
|
|
status {
|
|
OBSOLESCENT, same as @ref vdw_corr='xdm'
|
|
}
|
|
}
|
|
|
|
var xdm_a1 -type REAL {
|
|
default { 0.6836 }
|
|
info {
|
|
Damping function parameter a1 (adimensional). It is NOT necessary to give
|
|
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
|
|
in this list, the coefficients are given in:
|
|
https://github.com/aoterodelaroza/postg/blob/master/xdm.param
|
|
or https://erin-r-johnson.github.io/software/
|
|
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
|
doi:10.1063/1.4705760
|
|
}
|
|
}
|
|
var xdm_a2 -type REAL {
|
|
default { 1.5045 }
|
|
info {
|
|
Damping function parameter a2 (angstrom). It is NOT necessary to give
|
|
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
|
|
in this list, the coefficients are given in:
|
|
https://github.com/aoterodelaroza/postg/blob/master/xdm.param
|
|
or https://erin-r-johnson.github.io/software/
|
|
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
|
doi:10.1063/1.4705760
|
|
}
|
|
}
|
|
|
|
var space_group -type INTEGER {
|
|
default { 0 }
|
|
info {
|
|
The number of the space group of the crystal, as given
|
|
in the International Tables of Crystallography A (ITA).
|
|
This allows to give in input only the inequivalent atomic
|
|
positions. The positions of all the symmetry equivalent atoms
|
|
are calculated by the code. Used only when the atomic positions
|
|
are of type crystal_sg. See also @ref uniqueb,
|
|
@ref origin_choice, @ref rhombohedral
|
|
}
|
|
}
|
|
|
|
var uniqueb -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
Used only for monoclinic lattices. If .TRUE. the b
|
|
unique @ref ibrav (-12 or -13) are used, and symmetry
|
|
equivalent positions are chosen assuming that the
|
|
twofold axis or the mirror normal is parallel to the
|
|
b axis. If .FALSE. it is parallel to the c axis.
|
|
}
|
|
}
|
|
|
|
var origin_choice -type INTEGER {
|
|
default { 1 }
|
|
info {
|
|
Used only for space groups that in the ITA allow
|
|
the use of two different origins. @ref origin_choice=1,
|
|
means the first origin, while @ref origin_choice=2 is the
|
|
second origin.
|
|
}
|
|
}
|
|
|
|
var rhombohedral -type LOGICAL {
|
|
default { .TRUE. }
|
|
info {
|
|
Used only for rhombohedral space groups.
|
|
When .TRUE. the coordinates of the inequivalent atoms are
|
|
given with respect to the rhombohedral axes, when .FALSE.
|
|
the coordinates of the inequivalent atoms are given with
|
|
respect to the hexagonal axes. They are converted internally
|
|
to the rhombohedral axes and @ref ibrav=5 is used in both cases.
|
|
}
|
|
}
|
|
|
|
group {
|
|
label { variables used only if @ref gate = .TRUE. }
|
|
|
|
var zgate -type REAL {
|
|
default { 0.5 }
|
|
info {
|
|
used only if @ref gate = .TRUE.
|
|
Specifies the position of the charged plate which represents
|
|
the counter charge in doped systems (@ref tot_charge .ne. 0).
|
|
In units of the unit cell length in @i z direction, @ref zgate in ]0,1[
|
|
Details of the gate potential can be found in
|
|
T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014).
|
|
}
|
|
}
|
|
|
|
var relaxz -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
used only if @ref gate = .TRUE.
|
|
Allows the relaxation of the system towards the charged plate.
|
|
Use carefully and utilize either a layer of fixed atoms or a
|
|
potential barrier (@ref block=.TRUE.) to avoid the atoms moving to
|
|
the position of the plate or the dipole of the dipole
|
|
correction (@ref dipfield=.TRUE.).
|
|
}
|
|
}
|
|
|
|
var block -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
used only if @ref gate = .TRUE.
|
|
Adds a potential barrier to the total potential seen by the
|
|
electrons to mimic a dielectric in field effect configuration
|
|
and/or to avoid electrons spilling into the vacuum region for
|
|
electron doping. Potential barrier is from @ref block_1 to @ref block_2 and
|
|
has a height of block_height.
|
|
If @ref dipfield = .TRUE. then @ref eopreg is used for a smooth increase and
|
|
decrease of the potential barrier.
|
|
}
|
|
}
|
|
|
|
var block_1 -type REAL {
|
|
default { 0.45 }
|
|
info {
|
|
used only if @ref gate = .TRUE. and @ref block = .TRUE.
|
|
lower beginning of the potential barrier, in units of the
|
|
unit cell size along @i z, @ref block_1 in ]0,1[
|
|
}
|
|
}
|
|
|
|
var block_2 -type REAL {
|
|
default { 0.55 }
|
|
info {
|
|
used only if @ref gate = .TRUE. and @ref block = .TRUE.
|
|
upper beginning of the potential barrier, in units of the
|
|
unit cell size along @i z, @ref block_2 in ]0,1[
|
|
}
|
|
}
|
|
|
|
var block_height -type REAL {
|
|
default { 0.1 }
|
|
info {
|
|
used only if @ref gate = .TRUE. and @ref block = .TRUE.
|
|
Height of the potential barrier in Rydberg.
|
|
}
|
|
}
|
|
}
|
|
|
|
var nextffield -type INTEGER {
|
|
default { 0 }
|
|
info {
|
|
Number of activated external ionic force fields.
|
|
See Doc/ExternalForceFields.tex for further explanation and parameterizations
|
|
}
|
|
}
|
|
|
|
|
|
}
|
|
|
|
#
|
|
# namelist ELECTRONS
|
|
#
|
|
|
|
namelist ELECTRONS {
|
|
|
|
var electron_maxstep -type INTEGER {
|
|
default { 100 }
|
|
info {
|
|
maximum number of iterations in a scf step. If exact exchange is active,
|
|
this will affect the inner loops.
|
|
}
|
|
}
|
|
|
|
var exx_maxstep -type INTEGER {
|
|
default { 100 }
|
|
info {
|
|
maximum number of outer iterations in a scf calculation with exact exchange.
|
|
}
|
|
}
|
|
|
|
var scf_must_converge -type LOGICAL {
|
|
default { .TRUE. }
|
|
info {
|
|
If .false. do not stop molecular dynamics or ionic relaxation
|
|
when electron_maxstep is reached. Use with care.
|
|
}
|
|
}
|
|
|
|
|
|
var conv_thr -type REAL {
|
|
default { 1.D-6 }
|
|
info {
|
|
Convergence threshold for selfconsistency:
|
|
estimated energy error < conv_thr
|
|
(note that conv_thr is extensive, like the total energy).
|
|
|
|
For non-self-consistent calculations, conv_thr is used
|
|
to set the default value of the threshold (ethr) for
|
|
iterative diagonalization: see @ref diago_thr_init
|
|
}
|
|
}
|
|
|
|
var adaptive_thr -type LOGICAL {
|
|
default { .FALSE }
|
|
info {
|
|
If .TRUE. this turns on the use of an adaptive @ref conv_thr for
|
|
the inner scf loops when using EXX.
|
|
}
|
|
}
|
|
|
|
var conv_thr_init -type REAL {
|
|
default { 1.D-3 }
|
|
info {
|
|
When @ref adaptive_thr = .TRUE. this is the convergence threshold
|
|
used for the first scf cycle.
|
|
}
|
|
}
|
|
|
|
var conv_thr_multi -type REAL {
|
|
default { 1.D-1 }
|
|
info {
|
|
When @ref adaptive_thr = .TRUE. the convergence threshold for
|
|
each scf cycle is given by:
|
|
max( @ref conv_thr, @ref conv_thr_multi * dexx )
|
|
}
|
|
}
|
|
|
|
var mixing_mode -type CHARACTER {
|
|
default { 'plain' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'plain' { charge density Broyden mixing }
|
|
|
|
opt -val 'TF' {
|
|
as above, with simple Thomas-Fermi screening
|
|
(for highly homogeneous systems)
|
|
}
|
|
opt -val 'local-TF' {
|
|
as above, with local-density-dependent TF screening
|
|
(for highly inhomogeneous systems)
|
|
}
|
|
}
|
|
}
|
|
|
|
var mixing_beta -type REAL {
|
|
default { 0.7D0 }
|
|
info {
|
|
mixing factor for self-consistency
|
|
}
|
|
}
|
|
|
|
var mixing_ndim -type INTEGER {
|
|
default { 8 }
|
|
info {
|
|
number of iterations used in mixing scheme.
|
|
If you are tight with memory, you may reduce it to 4 or so.
|
|
}
|
|
}
|
|
|
|
var mixing_fixed_ns -type INTEGER {
|
|
default { 0 }
|
|
info {
|
|
For DFT+U : number of iterations with fixed ns ( ns is the
|
|
atomic density appearing in the Hubbard term ).
|
|
}
|
|
}
|
|
|
|
var diagonalization -type CHARACTER {
|
|
default { 'david' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'david' {
|
|
Davidson iterative diagonalization with overlap matrix
|
|
(default). Fast, may in some rare cases fail.
|
|
}
|
|
|
|
opt -val 'cg' {
|
|
Conjugate-gradient-like band-by-band diagonalization.
|
|
MUCH slower than 'david' but uses less memory and is
|
|
(a little bit) more robust.
|
|
}
|
|
|
|
opt -val {'ppcg'} {
|
|
PPCG iterative diagonalization
|
|
}
|
|
|
|
opt -val {'paro', 'ParO'} {
|
|
ParO iterative diagonalization
|
|
}
|
|
|
|
opt -val {'rmm-davidson', 'rmm-paro'} {
|
|
RMM-DIIS iterative diagonalization.
|
|
To stabilize the SCF loop
|
|
RMM-DIIS is alternated with calls to Davidson or
|
|
ParO solvers depending on the string used.
|
|
Other variables that can be used to tune the behavior of
|
|
RMM-DIIS are: @ref diago_rmm_ndim and @ref diago_rmm_conv
|
|
}
|
|
}
|
|
}
|
|
|
|
var diago_thr_init -type REAL {
|
|
info {
|
|
Convergence threshold (ethr) for iterative diagonalization
|
|
(the check is on eigenvalue convergence).
|
|
|
|
For scf calculations: default is 1.D-2 if starting from a
|
|
superposition of atomic orbitals; 1.D-5 if starting from a
|
|
charge density. During self consistency the threshold
|
|
is automatically reduced (but never below 1.D-13) when
|
|
approaching convergence.
|
|
|
|
For non-scf calculations: default is (@ref conv_thr/N elec)/10.
|
|
}
|
|
}
|
|
|
|
var diago_cg_maxiter -type INTEGER {
|
|
info {
|
|
For conjugate gradient diagonalization: max number of iterations
|
|
}
|
|
}
|
|
|
|
var diago_ppcg_maxiter -type INTEGER {
|
|
info {
|
|
For @b ppcg diagonalization: max number of iterations
|
|
}
|
|
}
|
|
|
|
var diago_david_ndim -type INTEGER {
|
|
default { 2 }
|
|
info {
|
|
For Davidson diagonalization: dimension of workspace
|
|
(number of wavefunction packets, at least 2 needed).
|
|
A larger value may yield a smaller number of iterations in
|
|
the algorithm but uses more memory and more CPU time in
|
|
subspace diagonalization (cdiaghg/rdiaghg). You may try
|
|
@ref diago_david_ndim=4 if you are not tight on memory
|
|
and if the time spent in subspace diagonalization is small
|
|
compared to the time spent in h_psi
|
|
}
|
|
}
|
|
|
|
var diago_rmm_ndim -type INTEGER {
|
|
default { 4 }
|
|
info {
|
|
For RMM-DIIS diagonalization: dimension of workspace
|
|
(number of wavefunction packets, at least 2 needed).
|
|
}
|
|
}
|
|
|
|
var diago_rmm_conv -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE., RMM-DIIS is performed up to converge.
|
|
If .FALSE., RMM-DIIS is performed only once.
|
|
}
|
|
}
|
|
|
|
var diago_gs_nblock -type INTEGER {
|
|
default { 16 }
|
|
info {
|
|
For RMM-DIIS diagonalization:
|
|
blocking size of Gram-Schmidt orthogonalization
|
|
}
|
|
}
|
|
|
|
var diago_full_acc -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE. all the empty states are diagonalized at the same level
|
|
of accuracy of the occupied ones. Otherwise the empty states are
|
|
diagonalized using a larger threshold (this should not affect
|
|
total energy, forces, and other ground-state properties).
|
|
}
|
|
}
|
|
|
|
|
|
var efield -type REAL {
|
|
default { 0.D0 }
|
|
info {
|
|
Amplitude of the finite electric field (in Ry a.u.;
|
|
1 a.u. = 36.3609*10^10 V/m). Used only if @ref lelfield==.TRUE.
|
|
and if k-points (@ref K_POINTS card) are not automatic.
|
|
}
|
|
}
|
|
|
|
dimension efield_cart -start 1 -end 3 -type REAL {
|
|
default { (0.D0, 0.D0, 0.D0) }
|
|
info {
|
|
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
|
|
cartesian axis. Used only if @ref lelfield==.TRUE. and if
|
|
k-points (@ref K_POINTS card) are automatic.
|
|
}
|
|
}
|
|
|
|
var efield_phase -type CHARACTER {
|
|
default { 'none' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'read' {
|
|
set the zero of the electronic polarization (with @ref lelfield==.true..)
|
|
to the result of a previous calculation
|
|
}
|
|
opt -val 'write' {
|
|
write on disk data on electronic polarization to be read in another
|
|
calculation
|
|
}
|
|
opt -val 'none' {
|
|
none of the above points
|
|
}
|
|
}
|
|
}
|
|
|
|
var startingpot -type CHARACTER {
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'atomic' {
|
|
starting potential from atomic charge superposition
|
|
(default for scf, *relax, *md)
|
|
}
|
|
|
|
opt -val 'file' {
|
|
start from existing "charge-density.xml" file in the
|
|
directory specified by variables @ref prefix and @ref outdir
|
|
For nscf and bands calculation this is the default
|
|
and the only sensible possibility.
|
|
}
|
|
}
|
|
}
|
|
|
|
var startingwfc -type CHARACTER {
|
|
default { 'atomic+random' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'atomic' {
|
|
Start from superposition of atomic orbitals.
|
|
If not enough atomic orbitals are available,
|
|
fill with random numbers the remaining wfcs
|
|
The scf typically starts better with this option,
|
|
but in some high-symmetry cases one can "loose"
|
|
valence states, ending up in the wrong ground state.
|
|
}
|
|
opt -val 'atomic+random' {
|
|
As above, plus a superimposed "randomization"
|
|
of atomic orbitals. Prevents the "loss" of states
|
|
mentioned above.
|
|
}
|
|
opt -val 'random' {
|
|
Start from random wfcs. Slower start of scf but safe.
|
|
It may also reduce memory usage in conjunction with
|
|
@ref diagonalization='cg'.
|
|
}
|
|
opt -val 'file' {
|
|
Start from an existing wavefunction file in the
|
|
directory specified by variables @ref prefix and @ref outdir.
|
|
}
|
|
}
|
|
}
|
|
|
|
var tqr -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .true., use a real-space algorithm for augmentation
|
|
charges of ultrasoft pseudopotentials and PAWsets.
|
|
Faster but numerically less accurate than the default
|
|
G-space algorithm. Use with care and after testing!
|
|
}
|
|
}
|
|
|
|
var real_space -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .true., exploit real-space localization to compute
|
|
matrix elements for nonlocal projectors. Faster and in
|
|
principle better scaling than the default G-space algorithm,
|
|
but numerically less accurate, may lead to some loss of
|
|
translational invariance. Use with care and after testing!
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
#
|
|
# NAMELIST IONS
|
|
#
|
|
|
|
namelist IONS {
|
|
label {
|
|
REQUIRED if @ref calculation == 'relax', 'md', 'vc-relax', or 'vc-md'
|
|
OPTIONAL for @ref calculation == 'scf' (only @ref ion_positions is used)
|
|
}
|
|
|
|
|
|
var ion_positions -type CHARACTER {
|
|
default { 'default' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'default' {
|
|
if restarting, use atomic positions read from the
|
|
restart file; in all other cases, use atomic
|
|
positions from standard input.
|
|
}
|
|
opt -val 'from_input' {
|
|
read atomic positions from standard input, even if restarting.
|
|
}
|
|
}
|
|
}
|
|
|
|
var ion_velocities -type CHARACTER {
|
|
default { 'default' }
|
|
options {
|
|
info {
|
|
Initial ionic velocities. Available options are:
|
|
}
|
|
|
|
opt -val 'default' {
|
|
start a new simulation from random thermalized
|
|
distribution of velocities if @ref tempw is set,
|
|
with zero velocities otherwise; restart from
|
|
atomic velocities read from the restart file
|
|
}
|
|
opt -val 'from_input' {
|
|
start or continue the simulation with atomic
|
|
velocities read from standard input - see card
|
|
@ref ATOMIC_VELOCITIES
|
|
}
|
|
}
|
|
}
|
|
|
|
var ion_dynamics -type CHARACTER {
|
|
options {
|
|
info {
|
|
Specify the type of ionic dynamics.
|
|
|
|
For different type of calculation different possibilities are
|
|
allowed and different default values apply:
|
|
|
|
@b CASE ( @ref calculation == 'relax' )
|
|
}
|
|
opt -val 'bfgs' {
|
|
@b (default) use BFGS quasi-newton algorithm,
|
|
based on the trust radius procedure,
|
|
for structural relaxation
|
|
}
|
|
opt -val 'damp' {
|
|
use damped (quick-min Verlet)
|
|
dynamics for structural relaxation
|
|
Can be used for constrained
|
|
optimisation: see @ref CONSTRAINTS card
|
|
}
|
|
opt -val 'fire' {
|
|
use the FIRE minimization algorithm employing the
|
|
semi-implicit Euler integration scheme
|
|
see:
|
|
Bitzek et al.,PRL, 97, 170201, (2006), doi: 10.1103/PhysRevLett.97.170201
|
|
Guenole et al.,CMS, 175, 109584, (2020), doi: 10.1016/j.commatsci.2020.109584
|
|
|
|
Can be used for constrained
|
|
optimisation: see @ref CONSTRAINTS card
|
|
}
|
|
info {
|
|
@b CASE ( @ref calculation == 'md' )
|
|
}
|
|
opt -val 'verlet' {
|
|
@b (default) use Verlet algorithm to integrate
|
|
Newton's equation. For constrained
|
|
dynamics, see @ref CONSTRAINTS card
|
|
}
|
|
opt -val 'langevin' {
|
|
ion dynamics is over-damped Langevin
|
|
}
|
|
opt -val 'langevin-smc' {
|
|
over-damped Langevin with Smart Monte Carlo:
|
|
see R.J. Rossky, JCP, 69, 4628 (1978), doi:10.1063/1.436415
|
|
}
|
|
info {
|
|
@b CASE ( @ref calculation == 'vc-relax' )
|
|
}
|
|
opt -val 'bfgs' {
|
|
@b (default) use BFGS quasi-newton algorithm;
|
|
@ref cell_dynamics must be 'bfgs' too
|
|
}
|
|
opt -val 'damp' {
|
|
use damped (Beeman) dynamics for
|
|
structural relaxation
|
|
}
|
|
info {
|
|
@b CASE ( @ref calculation == 'vc-md' )
|
|
}
|
|
opt -val 'beeman' {
|
|
@b (default) use Beeman algorithm to integrate
|
|
Newton's equation
|
|
}
|
|
}
|
|
}
|
|
|
|
var pot_extrapolation -type CHARACTER {
|
|
default { 'atomic' }
|
|
options {
|
|
info {
|
|
Used to extrapolate the potential from preceding ionic steps.
|
|
}
|
|
opt -val 'none' { no extrapolation }
|
|
|
|
opt -val 'atomic' {
|
|
extrapolate the potential as if it was a sum of
|
|
atomic-like orbitals
|
|
}
|
|
opt -val 'first_order' {
|
|
extrapolate the potential with first-order
|
|
formula
|
|
}
|
|
|
|
opt -val 'second_order' {
|
|
as above, with second order formula
|
|
}
|
|
info {
|
|
Note: 'first_order' and 'second-order' extrapolation make sense
|
|
only for molecular dynamics calculations
|
|
}
|
|
}
|
|
}
|
|
|
|
var wfc_extrapolation -type CHARACTER {
|
|
default { 'none' }
|
|
options {
|
|
info {
|
|
Used to extrapolate the wavefunctions from preceding ionic steps.
|
|
}
|
|
opt -val 'none' { no extrapolation }
|
|
|
|
opt -val 'first_order' {
|
|
extrapolate the wave-functions with first-order formula.
|
|
}
|
|
|
|
opt -val 'second_order' {
|
|
as above, with second order formula.
|
|
}
|
|
info {
|
|
Note: @b 'first_order' and @b 'second-order' extrapolation make sense
|
|
only for molecular dynamics calculations
|
|
}
|
|
}
|
|
}
|
|
|
|
var remove_rigid_rot -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
This keyword is useful when simulating the dynamics and/or the
|
|
thermodynamics of an isolated system. If set to true the total
|
|
torque of the internal forces is set to zero by adding new forces
|
|
that compensate the spurious interaction with the periodic
|
|
images. This allows for the use of smaller supercells.
|
|
|
|
BEWARE: since the potential energy is no longer consistent with
|
|
the forces (it still contains the spurious interaction with the
|
|
repeated images), the total energy is not conserved anymore.
|
|
However the dynamical and thermodynamical properties should be
|
|
in closer agreement with those of an isolated system.
|
|
Also the final energy of a structural relaxation will be higher,
|
|
but the relaxation itself should be faster.
|
|
}
|
|
}
|
|
|
|
group {
|
|
label {
|
|
variables used for molecular dynamics
|
|
}
|
|
|
|
var ion_temperature -type CHARACTER {
|
|
default { 'not_controlled' }
|
|
options {
|
|
info { Available options are: }
|
|
|
|
opt -val 'rescaling' {
|
|
control ionic temperature via velocity rescaling
|
|
(first method) see parameters @ref tempw, @ref tolp, and
|
|
@ref nraise (for VC-MD only). This rescaling method
|
|
is the only one currently implemented in VC-MD
|
|
}
|
|
opt -val 'rescale-v' {
|
|
control ionic temperature via velocity rescaling
|
|
(second method) see parameters @ref tempw and @ref nraise
|
|
}
|
|
opt -val 'rescale-T' {
|
|
scale temperature of the thermostat every @ref nraise steps
|
|
by @ref delta_t, starting from @ref tempw.
|
|
The temperature is controlled via velocitiy rescaling.
|
|
}
|
|
opt -val 'reduce-T' {
|
|
reduce temperature of the thermostat every @ref nraise steps
|
|
by the (negative) value @ref delta_t, starting from @ref tempw.
|
|
If @ref delta_t is positive, the target temperature is augmented.
|
|
The temperature is controlled via velocitiy rescaling.
|
|
}
|
|
opt -val 'berendsen' {
|
|
control ionic temperature using "soft" velocity
|
|
rescaling - see parameters @ref tempw and @ref nraise
|
|
}
|
|
opt -val 'andersen' {
|
|
control ionic temperature using Andersen thermostat
|
|
see parameters @ref tempw and @ref nraise
|
|
}
|
|
opt -val 'svr' {
|
|
control ionic temperature using stochastic-velocity rescaling
|
|
(Donadio, Bussi, Parrinello, J. Chem. Phys. 126, 014101, 2007),
|
|
with parameters @ref tempw and @ref nraise.
|
|
}
|
|
opt -val 'initial' {
|
|
initialize ion velocities to temperature @ref tempw
|
|
and leave uncontrolled further on
|
|
}
|
|
opt -val 'not_controlled' {
|
|
(default) ionic temperature is not controlled
|
|
}
|
|
}
|
|
}
|
|
|
|
var tempw -type REAL {
|
|
default { 300.D0 }
|
|
info {
|
|
Starting temperature (Kelvin) in MD runs
|
|
target temperature for most thermostats.
|
|
}
|
|
}
|
|
|
|
var tolp -type REAL {
|
|
default { 100.D0 }
|
|
info {
|
|
Tolerance for velocity rescaling. Velocities are rescaled if
|
|
the run-averaged and target temperature differ more than tolp.
|
|
}
|
|
}
|
|
|
|
var delta_t -type REAL {
|
|
default { 1.D0 }
|
|
info {
|
|
if @ref ion_temperature == 'rescale-T' :
|
|
at each step the instantaneous temperature is multiplied
|
|
by delta_t; this is done rescaling all the velocities.
|
|
|
|
if @ref ion_temperature == 'reduce-T' :
|
|
every 'nraise' steps the instantaneous temperature is
|
|
reduced by -@ref delta_t (i.e. @ref delta_t < 0 is added to T)
|
|
|
|
The instantaneous temperature is calculated at the end of
|
|
every ionic move and BEFORE rescaling. This is the temperature
|
|
reported in the main output.
|
|
|
|
For @ref delta_t < 0, the actual average rate of heating or cooling
|
|
should be roughly C*delta_t/(nraise*dt) (C=1 for an
|
|
ideal gas, C=0.5 for a harmonic solid, theorem of energy
|
|
equipartition between all quadratic degrees of freedom).
|
|
}
|
|
}
|
|
|
|
var nraise -type INTEGER {
|
|
default { 1 }
|
|
info {
|
|
if @ref ion_temperature == 'reduce-T' :
|
|
every @ref nraise steps the instantaneous temperature is
|
|
reduced by -@ref delta_t (i.e. @ref delta_t is added to the temperature)
|
|
|
|
if @ref ion_temperature == 'rescale-v' :
|
|
every @ref nraise steps the average temperature, computed from
|
|
the last @ref nraise steps, is rescaled to @ref tempw
|
|
|
|
if @ref ion_temperature == 'rescaling' and @ref calculation == 'vc-md' :
|
|
every @ref nraise steps the instantaneous temperature
|
|
is rescaled to @ref tempw
|
|
|
|
if @ref ion_temperature == 'berendsen' :
|
|
the "rise time" parameter is given in units of the time step:
|
|
tau = nraise*dt, so dt/tau = 1/nraise
|
|
|
|
if @ref ion_temperature == 'andersen' :
|
|
the "collision frequency" parameter is given as nu=1/tau
|
|
defined above, so nu*dt = 1/nraise
|
|
|
|
if @ref ion_temperature == 'svr' :
|
|
the "characteristic time" of the thermostat is set to
|
|
tau = nraise*dt
|
|
}
|
|
}
|
|
|
|
var refold_pos -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
This keyword applies only in the case of molecular dynamics or
|
|
damped dynamics. If true the ions are refolded at each step into
|
|
the supercell.
|
|
}
|
|
}
|
|
}
|
|
|
|
group {
|
|
label {
|
|
keywords used only in BFGS calculations
|
|
}
|
|
|
|
var upscale -type REAL {
|
|
default { 100.D0 }
|
|
info {
|
|
Max reduction factor for @ref conv_thr during structural optimization
|
|
@ref conv_thr is automatically reduced when the relaxation
|
|
approaches convergence so that forces are still accurate,
|
|
but @ref conv_thr will not be reduced to less that @ref conv_thr / @ref upscale.
|
|
}
|
|
}
|
|
|
|
var bfgs_ndim -type INTEGER {
|
|
default { 1 }
|
|
info {
|
|
Number of old forces and displacements vectors used in the
|
|
PULAY mixing of the residual vectors obtained on the basis
|
|
of the inverse hessian matrix given by the BFGS algorithm.
|
|
When @ref bfgs_ndim = 1, the standard quasi-Newton BFGS method is
|
|
used.
|
|
(bfgs only)
|
|
}
|
|
}
|
|
|
|
var trust_radius_max -type REAL {
|
|
default { 0.8D0 }
|
|
info {
|
|
Maximum ionic displacement in the structural relaxation.
|
|
(bfgs only)
|
|
}
|
|
}
|
|
|
|
var trust_radius_min -type REAL {
|
|
default { 1.D-3 }
|
|
info {
|
|
Minimum ionic displacement in the structural relaxation
|
|
BFGS is reset when @ref trust_radius < @ref trust_radius_min.
|
|
(bfgs only)
|
|
}
|
|
}
|
|
|
|
var trust_radius_ini -type REAL {
|
|
default { 0.5D0 }
|
|
info {
|
|
Initial ionic displacement in the structural relaxation.
|
|
(bfgs only)
|
|
}
|
|
}
|
|
|
|
var w_1 -type REAL { default { 0.01D0 }; see { w_2 } }
|
|
var w_2 -type REAL {
|
|
default { 0.5D0 }
|
|
info {
|
|
Parameters used in line search based on the Wolfe conditions.
|
|
(bfgs only)
|
|
}
|
|
}
|
|
}
|
|
group {
|
|
label {
|
|
keywords used only in the FIRE minimization algorithm
|
|
}
|
|
|
|
var fire_alpha_init -type REAL {
|
|
default { 0.2D0 }
|
|
info {
|
|
Initial value of the alpha mixing factor in the FIRE minimization scheme;
|
|
recommended values are between 0.1 and 0.3
|
|
}
|
|
}
|
|
var fire_falpha -type REAL {
|
|
default { 0.99D0 }
|
|
info {
|
|
Scaling of the alpha mixing parameter for steps with P > 0;
|
|
}
|
|
}
|
|
var fire_nmin -type INTEGER {
|
|
default { 5 }
|
|
info {
|
|
Minimum number of steps with P > 0 before increase of @ref dt
|
|
}
|
|
}
|
|
var fire_f_inc -type REAL {
|
|
default { 1.1D0 }
|
|
info {
|
|
Factor for increasing @ref dt
|
|
}
|
|
}
|
|
var fire_f_dec -type REAL {
|
|
default { 0.5D0 }
|
|
info {
|
|
Factor for decreasing @ref dt
|
|
}
|
|
}
|
|
var fire_dtmax -type REAL {
|
|
default { 10.D0 }
|
|
info {
|
|
Determines the maximum value of @ref dt in the FIRE minimization;
|
|
dtmax = fire_dtmax*@ref dt
|
|
}
|
|
}
|
|
}
|
|
|
|
}
|
|
|
|
#
|
|
# namelist CELL
|
|
#
|
|
|
|
namelist CELL {
|
|
label {
|
|
input this namelist only if @ref calculation == 'vc-relax' or 'vc-md'
|
|
}
|
|
|
|
var cell_dynamics -type CHARACTER {
|
|
options {
|
|
info {
|
|
Specify the type of dynamics for the cell.
|
|
For different type of calculation different possibilities
|
|
are allowed and different default values apply:
|
|
|
|
@b CASE ( @ref calculation == 'vc-relax' )
|
|
}
|
|
opt -val 'none' { no dynamics }
|
|
opt -val 'sd' { steepest descent ( not implemented ) }
|
|
opt -val 'damp-pr' {
|
|
damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian
|
|
}
|
|
opt -val 'damp-w' {
|
|
damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian
|
|
}
|
|
opt -val 'bfgs' {
|
|
BFGS quasi-newton algorithm @b (default)
|
|
@ref ion_dynamics must be @b 'bfgs' too
|
|
}
|
|
info {
|
|
@b CASE ( @ref calculation == 'vc-md' )
|
|
}
|
|
opt -val 'none' { no dynamics }
|
|
opt -val 'pr' {
|
|
(Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian
|
|
}
|
|
opt -val 'w' {
|
|
(Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian
|
|
}
|
|
}
|
|
}
|
|
|
|
var press -type REAL {
|
|
default { 0.D0 }
|
|
info {
|
|
Target pressure [KBar] in a variable-cell md or relaxation run.
|
|
}
|
|
}
|
|
|
|
var wmass -type REAL {
|
|
default {
|
|
0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD;
|
|
0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
|
|
}
|
|
info {
|
|
Fictitious cell mass [amu] for variable-cell simulations
|
|
(both 'vc-md' and 'vc-relax')
|
|
}
|
|
}
|
|
|
|
var cell_factor -type REAL {
|
|
default { 2.0 for variable-cell calculations, 1.0 otherwise }
|
|
info {
|
|
Used in the construction of the pseudopotential tables.
|
|
It should exceed the maximum linear contraction of the
|
|
cell during a simulation.
|
|
}
|
|
}
|
|
|
|
var press_conv_thr -type REAL {
|
|
default { 0.5D0 Kbar }
|
|
info {
|
|
Convergence threshold on the pressure for variable cell
|
|
relaxation ('vc-relax' : note that the other convergence
|
|
thresholds for ionic relaxation apply as well).
|
|
}
|
|
}
|
|
|
|
var cell_dofree -type CHARACTER {
|
|
default { 'all' }
|
|
options {
|
|
info {
|
|
Select which of the cell parameters should be moved:
|
|
}
|
|
opt -val 'all' { all axis and angles are moved }
|
|
opt -val 'ibrav' { all axis and angles are moved,
|
|
but the lattice remains consistent
|
|
with the initial ibrav choice. You can use this option in combination
|
|
with any other one by specifying "ibrav+option". Please note that some
|
|
combinations do not make sense for some crystals and will guarantee that
|
|
the relax will never converge. E.g. 'ibrav+2Dxy' is not a problem for
|
|
hexagonal cells, but will never converge for cubic ones. }
|
|
opt -val 'a' { the x component of axis 1 (v1_x) is fixed }
|
|
opt -val 'b' { the y component of axis 2 (v2_y) is fixed }
|
|
opt -val 'c' { the z component of axis 3 (v3_z) is fixed }
|
|
opt -val 'fixa' { axis 1 (v1_x,v1_y,v1_z) is fixed }
|
|
opt -val 'fixb' { axis 2 (v2_x,v2_y,v2_z) is fixed }
|
|
opt -val 'fixc' { axis 3 (v3_x,v3_y,v3_z) is fixed }
|
|
opt -val 'x' { only the x component of axis 1 (v1_x) is moved }
|
|
opt -val 'y' { only the y component of axis 2 (v2_y) is moved }
|
|
opt -val 'z' { only the z component of axis 3 (v3_z) is moved }
|
|
opt -val 'xy' { only v1_x and v2_y are moved }
|
|
opt -val 'xz' { only v1_x and v3_z are moved }
|
|
opt -val 'yz' { only v2_y and v3_z are moved }
|
|
opt -val 'xyz' { only v1_x, v2_y, v3_z are moved }
|
|
opt -val 'shape' { all axis and angles, keeping the volume fixed }
|
|
opt -val 'volume' { the volume changes, keeping all angles fixed (i.e. only celldm(1) changes) }
|
|
opt -val '2Dxy' { only x and y components are allowed to change }
|
|
opt -val '2Dshape' { as above, keeping the area in xy plane fixed }
|
|
opt -val 'epitaxial_ab' {fix axis 1 and 2 while allowing axis 3 to move }
|
|
opt -val 'epitaxial_ac' {fix axis 1 and 3 while allowing axis 2 to move }
|
|
opt -val 'epitaxial_bc' {fix axis 2 and 3 while allowing axis 1 to move }
|
|
info {
|
|
BEWARE: if axis are not orthogonal, some of these options do not
|
|
work (symmetry is broken). If you are not happy with them,
|
|
edit subroutine init_dofree in file Modules/cell_base.f90
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# namelist FCP
|
|
#
|
|
|
|
namelist FCP {
|
|
label {
|
|
Input this namelist only if @ref lfcp = .TRUE.
|
|
}
|
|
|
|
var fcp_mu -type REAL {
|
|
status { REQUIRED }
|
|
info {
|
|
The target Fermi energy (eV). One can start
|
|
with appropriate total charge of the system by giving @ref tot_charge .
|
|
}
|
|
}
|
|
|
|
var fcp_dynamics -type CHARACTER {
|
|
options {
|
|
info {
|
|
Specify the type of dynamics for the Fictitious Charge Particle (FCP).
|
|
|
|
For different type of calculation different possibilities
|
|
are allowed and different default values apply:
|
|
|
|
@b CASE ( @ref calculation == 'relax' )
|
|
}
|
|
opt -val 'bfgs' {
|
|
@b (default) BFGS quasi-newton algorithm, coupling with ions relaxation
|
|
@ref ion_dynamics must be @b 'bfgs' too
|
|
}
|
|
opt -val 'newton' {
|
|
Newton-Raphson algorithm with DIIS
|
|
@ref ion_dynamics must be @b 'damp' too
|
|
}
|
|
opt -val 'damp' {
|
|
damped (quick-min Verlet) dynamics for FCP relaxation
|
|
@ref ion_dynamics must be @b 'damp' too
|
|
}
|
|
opt -val 'lm' {
|
|
Line-Minimization algorithm for FCP relaxation
|
|
@ref ion_dynamics must be @b 'damp' too
|
|
}
|
|
info {
|
|
@b CASE ( @ref calculation == 'md' )
|
|
}
|
|
opt -val 'velocity-verlet' {
|
|
@b (default) Velocity-Verlet algorithm to integrate Newton's equation.
|
|
@ref ion_dynamics must be @b 'verlet' too
|
|
}
|
|
opt -val 'verlet' {
|
|
@b Verlet algorithm to integrate Newton's equation.
|
|
@ref ion_dynamics must be @b 'verlet' too
|
|
}
|
|
}
|
|
}
|
|
|
|
var fcp_conv_thr -type REAL {
|
|
default { 1.D-2 }
|
|
info {
|
|
Convergence threshold on force (eV) for FCP relaxation.
|
|
}
|
|
}
|
|
|
|
var fcp_ndiis -type INTEGER {
|
|
default { 4 }
|
|
info {
|
|
Size of DIIS for FCP relaxation,
|
|
used only if @ref fcp_dynamics = 'newton'.
|
|
}
|
|
}
|
|
|
|
group {
|
|
label {
|
|
Variables used for FCP dynamics.
|
|
}
|
|
|
|
var fcp_mass -type REAL {
|
|
default {
|
|
5.D+6 / (xy area) for ESM only;
|
|
5.D+4 / (xy area) for ESM-RISM
|
|
}
|
|
info {
|
|
Mass of the FCP.
|
|
}
|
|
}
|
|
|
|
var fcp_velocity -type REAL {
|
|
default { determined by @ref fcp_temperature }
|
|
info {
|
|
Initial velocity of the FCP.
|
|
}
|
|
}
|
|
|
|
var fcp_temperature -type CHARACTER {
|
|
default { @ref ion_temperature }
|
|
options {
|
|
info { Available options are: }
|
|
opt -val 'rescaling' {
|
|
control FCP's temperature via velocity rescaling
|
|
(first method) see parameters @ref fpc_tempw and @ref fcp_tolp.
|
|
}
|
|
opt -val 'rescale-v' {
|
|
control FCP's temperature via velocity rescaling
|
|
(second method) see parameters @ref fcp_tempw and @ref fcp_nraise
|
|
}
|
|
opt -val 'rescale-T' {
|
|
control FCP's temperature via velocity rescaling
|
|
(third method) see parameter @ref fcp_delta_t
|
|
}
|
|
opt -val 'reduce-T' {
|
|
reduce FCP's temperature every @ref fcp_nraise steps
|
|
by the (negative) value @ref fcp_delta_t
|
|
}
|
|
opt -val 'berendsen' {
|
|
control FCP's temperature using "soft" velocity
|
|
rescaling - see parameters @ref fcp_tempw and @ref fcp_nraise
|
|
}
|
|
opt -val 'andersen' {
|
|
control FCP's temperature using Andersen thermostat
|
|
see parameters @ref fcp_tempw and @ref fcp_nraise
|
|
}
|
|
opt -val 'initial' {
|
|
initialize FCP's velocities to temperature @ref fcp_tempw
|
|
and leave uncontrolled further on
|
|
}
|
|
opt -val 'not_controlled' {
|
|
@b (default) FCP's temperature is not controlled
|
|
}
|
|
}
|
|
}
|
|
|
|
var fcp_tempw -type REAL {
|
|
default { @ref tempw }
|
|
info {
|
|
Starting temperature (Kelvin) in FCP dynamics runs
|
|
target temperature for most thermostats.
|
|
}
|
|
}
|
|
|
|
var fcp_tolp -type REAL {
|
|
default { @ref tolp }
|
|
info {
|
|
Tolerance for velocity rescaling. Velocities are rescaled if
|
|
the run-averaged and target temperature differ more than tolp.
|
|
}
|
|
}
|
|
|
|
var fcp_delta_t -type REAL {
|
|
default { @ref delta_t }
|
|
info {
|
|
if @ref fcp_temperature == 'rescale-T' :
|
|
at each step the instantaneous temperature is multiplied
|
|
by fcp_delta_t; this is done rescaling all the velocities.
|
|
|
|
if @ref fcp_temperature == 'reduce-T' :
|
|
every @ref fcp_nraise steps the instantaneous temperature is
|
|
reduced by -@ref fcp_delta_t (i.e. @ref fcp_delta_t < 0 is added to T)
|
|
|
|
The instantaneous temperature is calculated at the end of
|
|
FCP's move and BEFORE rescaling. This is the temperature
|
|
reported in the main output.
|
|
|
|
For @ref fcp_delta_t < 0, the actual average rate of heating or cooling
|
|
should be roughly C*fcp_delta_t/(fcp_nraise*dt) (C=1 for an
|
|
ideal gas, C=0.5 for a harmonic solid, theorem of energy
|
|
equipartition between all quadratic degrees of freedom).
|
|
}
|
|
}
|
|
|
|
var fcp_nraise -type INTEGER {
|
|
default { @ref nraise }
|
|
info {
|
|
if @ref fcp_temperature == 'reduce-T' :
|
|
every @ref fcp_nraise steps the instantaneous temperature is
|
|
reduced by -@ref fcp_delta_t (i.e. @ref fcp_delta_t is added to the temperature)
|
|
|
|
if @ref fcp_temperature == 'rescale-v' :
|
|
every @ref fcp_nraise steps the average temperature, computed from
|
|
the last @ref fcp_nraise steps, is rescaled to @ref fcp_tempw
|
|
|
|
if @ref fcp_temperature == 'berendsen' :
|
|
the "rise time" parameter is given in units of the time step:
|
|
tau = fcp_nraise*dt, so dt/tau = 1/fcp_nraise
|
|
|
|
if @ref fcp_temperature == 'andersen' :
|
|
the "collision frequency" parameter is given as nu=1/tau
|
|
defined above, so nu*dt = 1/fcp_nraise
|
|
}
|
|
}
|
|
}
|
|
|
|
var freeze_all_atoms -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE., freeze all atoms
|
|
to perform relaxation or dynamics only with FCP.
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# namelist RISM
|
|
#
|
|
|
|
namelist RISM {
|
|
label {
|
|
Input this namelist only if @ref trism = .TRUE.
|
|
}
|
|
|
|
var nsolv -type INTEGER {
|
|
status { REQUIRED }
|
|
info {
|
|
The number of solvents (i.e. molecular species) in the unit cell
|
|
}
|
|
}
|
|
|
|
var closure -type CHARACTER {
|
|
default { 'kh' }
|
|
options {
|
|
info {
|
|
Specify the type of closure equation:
|
|
}
|
|
opt -val 'kh' {
|
|
The Kovalenko and Hirata's model.
|
|
[A.Kovalenko, F.Hirata, JCP 110, 10095 (1999), doi:10.1063/1.478883]
|
|
}
|
|
opt -val 'hnc' {
|
|
The HyperNetted-Chain model, which is
|
|
suitable only for solvents without charge.
|
|
[J.P.Hansen et al., Theory of simple liquids. Academic Press, London, 1990]
|
|
}
|
|
}
|
|
}
|
|
|
|
var tempv -type REAL {
|
|
default { 300.D0 }
|
|
info {
|
|
Temperature (Kelvin) of solvents.
|
|
}
|
|
}
|
|
|
|
var ecutsolv -type REAL {
|
|
default { 4 * @ref ecutwfc }
|
|
info {
|
|
Kinetic energy cutoff (Ry) for solvent's correlation functions.
|
|
If a solute is an isolated system or slab, you may allowed to
|
|
use default value. For a frameworked or porous solute (e.g. Zeolite, MOF),
|
|
it is desirable to apply a larger value. Solvents confined in a framework
|
|
often have a high frequency.
|
|
}
|
|
}
|
|
|
|
dimension solute_lj -start 1 -end ntyp -type CHARACTER {
|
|
default { 'uff' }
|
|
options {
|
|
info {
|
|
Specify the Lennard-Jones potential of solute on atomic type 'i':
|
|
}
|
|
opt -val 'none' {
|
|
The Lennard-Jones potential is not specified here.
|
|
you must set @ref solute_epsilon and @ref solute_sigma.
|
|
}
|
|
opt -val 'uff' {
|
|
Universal Force Field.
|
|
[A.K.Rappe et al., JACS 144, 10024 (1992), doi:10.1021/ja00051a040]
|
|
}
|
|
opt -val 'clayff' {
|
|
Clay's Force Field
|
|
[R.T.Cygan et al., JPC B 108, 1255 (2004), doi:10.1021/jp0363287]
|
|
}
|
|
opt -val 'opls-aa' {
|
|
OPLS-AA (generic parameters for QM/MM)
|
|
}
|
|
}
|
|
}
|
|
|
|
dimension solute_epsilon -start 1 -end ntyp -type REAL {
|
|
info {
|
|
The Lennard-Jones potential of solute on atomic type 'i'.
|
|
Here, you can set the parameter 'epsilon' (kcal/mol).
|
|
}
|
|
}
|
|
|
|
dimension solute_sigma -start 1 -end ntyp -type REAL {
|
|
info {
|
|
The Lennard-Jones potential of solute on atomic type 'i'.
|
|
Here, you can set the parameter 'sigma' (Angstrom).
|
|
}
|
|
}
|
|
|
|
var starting1d -type CHARACTER {
|
|
options {
|
|
opt -val 'zero' {
|
|
Starting correlation functions of 1D-RISM from zero.
|
|
( default for scf, *relax, *md )
|
|
}
|
|
opt -val 'file' {
|
|
Start from existing "1d-rism_csvv_r.xml" file in the
|
|
directory specified by variables "prefix" and "outdir".
|
|
}
|
|
opt -val 'fix' {
|
|
Read from existing "1d-rism_csvv_r.xml" file in the
|
|
directory specified by variables "prefix" and "outdir",
|
|
and never calculate 1D-RISM.
|
|
For nscf and bands calculation this is the default.
|
|
}
|
|
}
|
|
}
|
|
|
|
var starting3d -type CHARACTER {
|
|
options {
|
|
opt -val 'zero' {
|
|
Starting correlation functions of 3D-RISM from zero.
|
|
( default for scf, *relax, *md )
|
|
}
|
|
opt -val 'file' {
|
|
Start from existing "3d-rism_csuv_r.dat" file in the
|
|
directory specified by variables "prefix" and "outdir".
|
|
For nscf and bands calculation this is the default.
|
|
}
|
|
}
|
|
}
|
|
|
|
var smear1d -type REAL {
|
|
default { 2.D0 }
|
|
info {
|
|
Coulomb smearing radius (a.u.) for 1D-RISM.
|
|
}
|
|
}
|
|
|
|
var smear3d -type REAL {
|
|
default { 2.D0 }
|
|
info {
|
|
Coulomb smearing radius (a.u.) for 3D-RISM.
|
|
}
|
|
}
|
|
|
|
var rism1d_maxstep -type INTEGER {
|
|
default { 50000 }
|
|
info {
|
|
Maximum number of iterations in a 1D-RISM step.
|
|
}
|
|
}
|
|
|
|
var rism3d_maxstep -type INTEGER {
|
|
default { 5000 }
|
|
info {
|
|
Maximum number of iterations in a 3D-RISM step.
|
|
}
|
|
}
|
|
|
|
var rism1d_conv_thr -type REAL {
|
|
default { 1.D-8 }
|
|
info {
|
|
Convergence threshold for 1D-RISM.
|
|
}
|
|
}
|
|
|
|
var rism3d_conv_thr -type REAL {
|
|
default {
|
|
1.D-5 if @ref lgcscf == .FALSE.;
|
|
5.D-6 if @ref lgcscf == .TRUE.
|
|
}
|
|
info {
|
|
Convergence threshold for 3D-RISM.
|
|
}
|
|
}
|
|
|
|
var mdiis1d_size -type INTEGER {
|
|
default { 20 }
|
|
info {
|
|
Size of Modified DIIS (MDIIS) for 1D-RISM.
|
|
}
|
|
}
|
|
|
|
var mdiis3d_size -type INTEGER {
|
|
default { 10 }
|
|
info {
|
|
Size of Modified DIIS (MDIIS) for 3D-RISM.
|
|
}
|
|
}
|
|
|
|
var mdiis1d_step -type REAL {
|
|
default { 0.5D0 }
|
|
info {
|
|
Step of Modified DIIS (MDIIS) for 1D-RISM.
|
|
}
|
|
}
|
|
|
|
var mdiis3d_step -type REAL {
|
|
default { 0.8D0 }
|
|
info {
|
|
Step of Modified DIIS (MDIIS) for 3D-RISM.
|
|
}
|
|
}
|
|
|
|
var rism1d_bond_width -type REAL {
|
|
info {
|
|
Gaussian width of bonds to smear intra-molecular correlation for 1D-RISM.
|
|
If 3D-RISM calculation, default is 0.
|
|
If Laue-RISM calculation, default is 2 / SQRT(@ref ecutwfc).
|
|
}
|
|
}
|
|
|
|
var rism1d_dielectric -type REAL {
|
|
default { -1.0D0 }
|
|
info {
|
|
Dielectric constant for 1D-RISM.
|
|
If @ref rism1d_dielectric > 0, dielectrically consistent RISM (DRISM) is performed.
|
|
|
|
For details of DRISM, see:
|
|
J.S.Perkyns and B.M.Pettitt, CPL 1992, 190, 626, doi:10.1016/0009-2614(92)85201-K
|
|
}
|
|
}
|
|
|
|
var rism1d_molesize -type REAL {
|
|
default { 2.0D0 }
|
|
info {
|
|
Size of solvent molecules (a.u.) for 1D-RISM.
|
|
This is used only if @ref rism1d_dielectric > 0.
|
|
If you have large molecules, you have to set ~ 20 a.u. .
|
|
}
|
|
}
|
|
|
|
var rism1d_nproc -type INTEGER {
|
|
default { 128 }
|
|
info {
|
|
Number of processes to calculate 1D-RISM.
|
|
}
|
|
}
|
|
|
|
var rism3d_conv_level -type REAL {
|
|
default {
|
|
0.1 if @ref laue_both_hands == .FALSE. .AND. @ref lgcscf == .FALSE.;
|
|
0.3 if @ref laue_both_hands == .FALSE. .AND. @ref lgcscf == .TRUE.;
|
|
0.5 if @ref laue_both_hands == .TRUE.
|
|
}
|
|
options {
|
|
info {
|
|
Convergence level of 3D-RISM.
|
|
}
|
|
opt -val 0.0 {
|
|
Convergence level is 'low'.
|
|
Convergence threshold of 3D-RISM is greater than
|
|
@ref rism3d_conv_thr, when estimated energy error >> @ref conv_thr .
|
|
The threshold becomes @ref rism3d_conv_thr, when
|
|
estimated energy error is enough small.
|
|
}
|
|
opt -val 0.0<x<1.0 {
|
|
Convergence level is 'medium'.
|
|
Convergence threshold of 3D-RISM is intermediate value
|
|
between 'low' and 'high', where @ref rism3d_conv_level is mixing rate.
|
|
}
|
|
opt -val 1.0 {
|
|
Convergence level is 'high'.
|
|
Convergence threshold of 3D-RISM is always @ref rism3d_conv_thr .
|
|
}
|
|
}
|
|
}
|
|
|
|
var rism3d_planar_average -type LOGICAL {
|
|
info {
|
|
If .TRUE., planar averages of solvent densities and potentials
|
|
are calculated and written to 'prefix.rism1'.
|
|
For 3D-RISM, default is .FALSE.
|
|
For Laue-RISM, default is .TRUE.
|
|
}
|
|
}
|
|
|
|
var laue_nfit -type INTEGER {
|
|
default { 4 }
|
|
info {
|
|
The number of z-grid points for the polynomial fit along the cell edge.
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_expand_right -type REAL {
|
|
default { -1.0 }
|
|
info {
|
|
If positive value, set the ending position offset [in a.u.]
|
|
of the solvent region on right-hand side of the unit cell,
|
|
measured relative to the unit cell edge.
|
|
(the solvent region ends at z = + [L_z/2 + @ref laue_expand_right].)
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_expand_left -type REAL {
|
|
default { -1.0 }
|
|
info {
|
|
If positive value, set the ending position offset [in a.u.]
|
|
of the solvent region on left-hand side of the unit cell,
|
|
measured relative to the unit cell edge.
|
|
(the solvent region ends at z = - [L_z/2 + @ref laue_expand_left].)
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_starting_right -type REAL {
|
|
default { 0.0 }
|
|
info {
|
|
Set the starting position [in a.u.] of the solvent region
|
|
on right-hand side of the unit cell. Then the solvent region is
|
|
defined as [ @ref laue_starting_right , L_z/2 + @ref laue_expand_right ],
|
|
where distribution functions are finite.
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_starting_left -type REAL {
|
|
default { 0.0 }
|
|
info {
|
|
Set the starting position [in a.u.] of the solvent region
|
|
on left-hand side of the unit cell. Then the solvent region is
|
|
defined as [ -L_z/2 - @ref laue_expand_left , @ref laue_starting_left ],
|
|
where distribution functions are finite.
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_buffer_right -type REAL {
|
|
default {
|
|
8.0 if @ref laue_expand_right > 0.0;
|
|
-1.0 if @ref laue_expand_right <= 0.0
|
|
}
|
|
info {
|
|
If positive value, set the buffering length [in a.u.]
|
|
of the solvent region on right-hand side of the unit cell.
|
|
Then correlation functions are defined inside of
|
|
[ @ref laue_starting_right - @ref laue_buffer_right , L_z/2 + @ref laue_expand_right ].
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_buffer_left -type REAL {
|
|
default {
|
|
8.0 if @ref laue_expand_left > 0.0;
|
|
-1.0 if @ref laue_expand_left <= 0.0
|
|
}
|
|
info {
|
|
If positive value, set the buffering length [in a.u.]
|
|
of the solvent region on left-hand side of the unit cell.
|
|
Then correlation functions are defined inside of
|
|
[ -L_z/2 - @ref laue_expand_left , @ref laue_starting_left + @ref laue_buffer_left ].
|
|
This is only for Laue-RISM.
|
|
}
|
|
}
|
|
|
|
var laue_both_hands -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE., you can set different densities
|
|
to the solvent regions of right-hand side and left-hand side.
|
|
See @ref SOLVENTS card.
|
|
}
|
|
}
|
|
|
|
var laue_wall -type CHARACTER {
|
|
default { 'auto' }
|
|
options {
|
|
info {
|
|
Set the repulsive wall with (1/r)^12 term of Lennard-Jones potential.
|
|
This is only for Laue-RISM.
|
|
}
|
|
opt -val 'none' {
|
|
The repulsive wall is not defined.
|
|
}
|
|
opt -val 'auto' {
|
|
The repulsive wall is defined, whose edge position is set automatically.
|
|
One does not have to set @ref laue_wall_z (the edge position).
|
|
}
|
|
opt -val 'manual' {
|
|
The repulsive wall is defined, whose edge position is set manually.
|
|
One have to set @ref laue_wall_z (the edge position).
|
|
}
|
|
}
|
|
}
|
|
|
|
var laue_wall_z -type REAL {
|
|
default { 0.0 }
|
|
info {
|
|
Set the edge position [in a.u.] of the repulsive wall.
|
|
If @ref laue_expand_right > 0.0, the repulsive wall is defined on [ -inf , @ref laue_wall_z ].
|
|
If @ref laue_expand_left > 0.0, the repulsive wall is defined on [ @ref laue_wall_z , inf ].
|
|
This is only for Laue-RISM and @ref laue_wall == 'manual' .
|
|
}
|
|
}
|
|
|
|
var laue_wall_rho -type REAL {
|
|
default { 0.01 }
|
|
info {
|
|
The density (1/bohr^3) of the repulsive wall.
|
|
This is only for Laue-RISM and @ref laue_wall /= 'none' .
|
|
}
|
|
}
|
|
|
|
var laue_wall_epsilon -type REAL {
|
|
default { 0.1 }
|
|
info {
|
|
The Lennard-Jones potential of the repulsive wall.
|
|
Here, you can set the parameter 'epsilon' (kcal/mol).
|
|
This is only for Laue-RISM and @ref laue_wall /= 'none' .
|
|
}
|
|
}
|
|
|
|
var laue_wall_sigma -type REAL {
|
|
default { 4.0 }
|
|
info {
|
|
The Lennard-Jones potential of the repulsive wall.
|
|
Here, you can set the parameter 'sigma' (Angstrom).
|
|
This is only for Laue-RISM and @ref laue_wall /= 'none' .
|
|
}
|
|
}
|
|
|
|
var laue_wall_lj6 -type LOGICAL {
|
|
default { .FALSE. }
|
|
info {
|
|
If .TRUE., the attractive term -(1/r)^6 of Lennard-Jones potential is added.
|
|
This is only for Laue-RISM and @ref laue_wall /= 'none' .
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
|
|
#
|
|
# card ATOMIC_SPECIES
|
|
#
|
|
card ATOMIC_SPECIES {
|
|
syntax {
|
|
table atomic_species {
|
|
rows -start 1 -end ntyp {
|
|
col X -type CHARACTER {
|
|
info {
|
|
label of the atom. Acceptable syntax:
|
|
chemical symbol X (1 or 2 characters, case-insensitive)
|
|
or chemical symbol plus a number or a letter, as in
|
|
"Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h;
|
|
max total length cannot exceed 3 characters)
|
|
}
|
|
}
|
|
col Mass_X -type REAL {
|
|
info {
|
|
mass of the atomic species [amu: mass of C = 12]
|
|
Used only when performing Molecular Dynamics run
|
|
or structural optimization runs using Damped MD.
|
|
Not actually used in all other cases (but stored
|
|
in data files, so phonon calculations will use
|
|
these values unless other values are provided)
|
|
}
|
|
}
|
|
col PseudoPot_X -type CHARACTER {
|
|
info {
|
|
File containing PP for this species.
|
|
|
|
The pseudopotential file is assumed to be in the new UPF format.
|
|
If it doesn't work, the pseudopotential format is determined by
|
|
the file name:
|
|
|
|
*.vdb or *.van Vanderbilt US pseudopotential code
|
|
*.RRKJ3 Andrea Dal Corso's code (old format)
|
|
none of the above old PWscf norm-conserving format
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# card ATOMIC_POSITIONS
|
|
#
|
|
|
|
card ATOMIC_POSITIONS {
|
|
|
|
flag atompos_unit -use optional {
|
|
enum { alat | bohr | angstrom | crystal | crystal_sg }
|
|
default { (DEPRECATED) alat }
|
|
options {
|
|
info {
|
|
Units for ATOMIC_POSITIONS:
|
|
}
|
|
opt -val alat {
|
|
atomic positions are in cartesian coordinates, in
|
|
units of the lattice parameter (either celldm(1)
|
|
or A). If no option is specified, 'alat' is assumed;
|
|
not specifying units is DEPRECATED and will no
|
|
longer be allowed in the future
|
|
}
|
|
|
|
opt -val bohr {
|
|
atomic positions are in cartesian coordinate,
|
|
in atomic units (i.e. Bohr radii)
|
|
}
|
|
|
|
opt -val angstrom {
|
|
atomic positions are in cartesian coordinates, in Angstrom
|
|
}
|
|
|
|
opt -val crystal {
|
|
atomic positions are in crystal coordinates, i.e.
|
|
in relative coordinates of the primitive lattice
|
|
vectors as defined either in card @ref CELL_PARAMETERS
|
|
or via the ibrav + celldm / a,b,c... variables
|
|
}
|
|
|
|
opt -val crystal_sg {
|
|
atomic positions are in crystal coordinates, i.e.
|
|
in relative coordinates of the primitive lattice.
|
|
This option differs from the previous one because
|
|
in this case only the symmetry inequivalent atoms
|
|
are given. The variable @ref space_group must indicate
|
|
the space group number used to find the symmetry
|
|
equivalent atoms. The other variables that control
|
|
this option are uniqueb, origin_choice, and
|
|
rhombohedral.
|
|
}
|
|
}
|
|
}
|
|
|
|
choose {
|
|
when -test "calculation == 'bands' OR calculation == 'nscf'" {
|
|
message {
|
|
Specified atomic positions will be IGNORED and those from the
|
|
previous scf calculation will be used instead !!!
|
|
}
|
|
}
|
|
otherwise {
|
|
syntax {
|
|
|
|
table atomic_coordinates {
|
|
rows -start 1 -end nat {
|
|
col X -type CHARACTER {
|
|
info { label of the atom as specified in @ref ATOMIC_SPECIES }
|
|
}
|
|
|
|
colgroup -type REAL {
|
|
info {
|
|
atomic positions
|
|
|
|
NOTE: each atomic coordinate can also be specified as a simple algebraic expression.
|
|
To be interpreted correctly expression must NOT contain any blank
|
|
space and must NOT start with a "+" sign. The available expressions are:
|
|
|
|
+ (plus), - (minus), / (division), * (multiplication), ^ (power)
|
|
|
|
All numerical constants included are considered as double-precision numbers;
|
|
i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
|
|
not available, although sqrt can be replaced with ^(1/2).
|
|
|
|
Example:
|
|
C 1/3 1/2*3^(-1/2) 0
|
|
|
|
is equivalent to
|
|
|
|
C 0.333333 0.288675 0.000000
|
|
|
|
Please note that this feature is NOT supported by XCrysDen (which will
|
|
display a wrong structure, or nothing at all).
|
|
|
|
When atomic positions are of type crystal_sg coordinates can be given
|
|
in the following four forms (Wyckoff positions):
|
|
C 1a
|
|
C 8g x
|
|
C 24m x y
|
|
C 48n x y z
|
|
The first form must be used when the Wyckoff letter determines uniquely
|
|
all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3
|
|
coordinates respectively are needed.
|
|
|
|
The forms:
|
|
C 8g x x x
|
|
C 24m x x y
|
|
are not allowed, but
|
|
C x x x
|
|
C x x y
|
|
C x y z
|
|
are correct.
|
|
}
|
|
col x
|
|
col y
|
|
col z
|
|
}
|
|
|
|
optional {
|
|
colgroup -type INTEGER {
|
|
info {
|
|
component i of the force for this atom is multiplied by if_pos(i),
|
|
which must be either 0 or 1. Used to keep selected atoms and/or
|
|
selected components fixed in MD dynamics or
|
|
structural optimization run.
|
|
|
|
With crystal_sg atomic coordinates the constraints are copied in all equivalent
|
|
atoms.
|
|
}
|
|
default { 1 }
|
|
|
|
col if_pos(1)
|
|
col if_pos(2)
|
|
col if_pos(3)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
#
|
|
# K_POINTS
|
|
#
|
|
card K_POINTS {
|
|
flag kpoint_type -use optional {
|
|
enum { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
|
|
default { tbipa }
|
|
options {
|
|
info {
|
|
K_POINTS options are:
|
|
}
|
|
opt -val tpiba {
|
|
read k-points in cartesian coordinates,
|
|
in units of 2 pi/a (default)
|
|
}
|
|
|
|
opt -val automatic {
|
|
automatically generated uniform grid of k-points, i.e,
|
|
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.
|
|
nk1, nk2, nk3 as in Monkhorst-Pack grids
|
|
k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced
|
|
by half a grid step in the corresponding direction )
|
|
BEWARE: only grids having the full symmetry of the crystal
|
|
work with tetrahedra. Some grids with offset may not work.
|
|
}
|
|
|
|
opt -val crystal {
|
|
read k-points in crystal coordinates, i.e. in relative
|
|
coordinates of the reciprocal lattice vectors
|
|
}
|
|
|
|
opt -val gamma {
|
|
use k = 0 (no need to list k-point specifications after card)
|
|
In this case wavefunctions can be chosen as real,
|
|
and specialized subroutines optimized for calculations
|
|
at the gamma point are used (memory and cpu requirements
|
|
are reduced by approximately one half).
|
|
}
|
|
|
|
opt -val tpiba_b {
|
|
Used for band-structure plots.
|
|
See Doc/brillouin_zones.pdf for usage of BZ labels;
|
|
otherwise, k-points are in units of 2 pi/a.
|
|
nks points specify nks-1 lines in reciprocal space.
|
|
Every couple of points identifies the initial and
|
|
final point of a line. pw.x generates N intermediate
|
|
points of the line where N is the weight of the first point.
|
|
}
|
|
|
|
opt -val crystal_b {
|
|
As tpiba_b, but k-points are in crystal coordinates.
|
|
See Doc/brillouin_zones.pdf for usage of BZ labels.
|
|
}
|
|
|
|
opt -val tpiba_c {
|
|
Used for band-structure contour plots.
|
|
k-points are in units of 2 @i pi/a. nks must be 3.
|
|
3 k-points k_0, k_1, and k_2 specify a rectangle
|
|
in reciprocal space of vertices k_0, k_1, k_2,
|
|
k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
|
|
\beta (k_2-k_0) with 0 <\alpha,\beta < 1.
|
|
The code produces a uniform mesh n1 x n2
|
|
k points in this rectangle. n1 and n2 are
|
|
the weights of k_1 and k_2. The weight of k_0
|
|
is not used.
|
|
}
|
|
|
|
opt -val crystal_c {
|
|
As tpiba_c, but k-points are in crystal coordinates.
|
|
}
|
|
}
|
|
}
|
|
|
|
choose {
|
|
when -test "tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c" {
|
|
syntax -flag {tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } {
|
|
line {
|
|
var nks -type INTEGER {
|
|
info {Number of supplied special k-points.}
|
|
}
|
|
}
|
|
table kpoints {
|
|
rows -start 1 -end nks {
|
|
colgroup -type REAL {
|
|
col xk_x
|
|
col xk_y
|
|
col xk_z
|
|
col wk
|
|
info {
|
|
Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
|
|
(IBZ) of the lattice (with all symmetries) and weights (wk)
|
|
See the literature for lists of special points and
|
|
the corresponding weights.
|
|
|
|
If the symmetry is lower than the full symmetry
|
|
of the lattice, additional points with appropriate
|
|
weights are generated. Notice that such procedure
|
|
assumes that ONLY k-points in the IBZ are provided in input
|
|
|
|
In a non-scf calculation, weights do not affect the results.
|
|
If you just need eigenvalues and eigenvectors (for instance,
|
|
for a band-structure plot), weights can be set to any value
|
|
(for instance all equal to 1).
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
elsewhen -test "automatic" {
|
|
syntax -flag {automatic} {
|
|
line {
|
|
vargroup -type INTEGER {
|
|
var nk1
|
|
var nk2
|
|
var nk3
|
|
info {
|
|
These parameters specify the k-point grid
|
|
(nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
|
|
}
|
|
}
|
|
vargroup -type INTEGER {
|
|
var sk1
|
|
var sk2
|
|
var sk3
|
|
info {
|
|
The grid offsets; sk1, sk2, sk3 must be
|
|
0 ( no offset ) or 1 ( grid displaced by
|
|
half a grid step in the corresponding direction ).
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
elsewhen -test "gamma" {
|
|
syntax -flag {gamma} {}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# card ADDITIONAL_K_POINTS
|
|
#
|
|
card ADDITIONAL_K_POINTS {
|
|
message {
|
|
Optional card. Adds a list of k-points with zero weight, after those used for
|
|
the scf calculation. When doing an EXX calculation and @ref nq1x, @ref nq2x or @ref nq3x are
|
|
different from one, also include the required @b k+q points. The main use of this
|
|
card is to do band plots with EXX.
|
|
}
|
|
flag additional_kpoints_type -use optional {
|
|
enum { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c }
|
|
default { tbipa }
|
|
info {
|
|
for the explanation of the K_POINTS' options, see @ref K_POINTS
|
|
}
|
|
}
|
|
|
|
syntax -flag {tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } {
|
|
line {
|
|
var nks_add -type INTEGER {
|
|
info {Number of supplied "additional" k-points.}
|
|
}
|
|
}
|
|
table kpoints {
|
|
rows -start 1 -end nks_add {
|
|
colgroup -type REAL {
|
|
col k_x
|
|
col k_y
|
|
col k_z
|
|
col wk_
|
|
info {
|
|
for the respective explanation, see the @ref xk_x, @ref xk_y, @ref xk_z, @ref wk
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
#
|
|
# CELL_PARAMETERS
|
|
#
|
|
card CELL_PARAMETERS {
|
|
flag lattice_type -use optional {
|
|
enum { alat | bohr | angstrom }
|
|
info {
|
|
Unit for lattice vectors; options are:
|
|
|
|
@b 'bohr' / @b 'angstrom':
|
|
lattice vectors in bohr-radii / angstrom.
|
|
In this case the lattice parameter alat = sqrt(v1*v1).
|
|
|
|
@b 'alat' / nothing specified:
|
|
lattice vectors in units of the lattice parameter (either
|
|
@ref celldm(1) or @ref A). Not specifying units is DEPRECATED
|
|
and will not be allowed in the future.
|
|
|
|
If neither unit nor lattice parameter are specified,
|
|
'bohr' is assumed - DEPRECATED, will no longer be allowed
|
|
}
|
|
}
|
|
|
|
label {
|
|
Optional card, must be present if @ref ibrav == 0, must be absent otherwise
|
|
}
|
|
|
|
syntax {
|
|
table lattice {
|
|
cols -start 1 -end 3 {
|
|
rowgroup -type REAL {
|
|
info {
|
|
Crystal lattice vectors (in cartesian axis):
|
|
v1(1) v1(2) v1(3) ... 1st lattice vector
|
|
v2(1) v2(2) v2(3) ... 2nd lattice vector
|
|
v3(1) v3(2) v3(3) ... 3rd lattice vector
|
|
}
|
|
row v1
|
|
row v2
|
|
row v3
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
#
|
|
# CONSTRAINTS
|
|
#
|
|
|
|
card CONSTRAINTS {
|
|
label {
|
|
Optional card, used for constrained dynamics or constrained optimizations
|
|
(only if @ref ion_dynamics=='damp' or 'verlet', variable-cell excepted)
|
|
}
|
|
message {
|
|
When this card is present the SHAKE algorithm is automatically used.
|
|
}
|
|
|
|
syntax {
|
|
line {
|
|
var nconstr -type INTEGER {
|
|
info { Number of constraints. }
|
|
}
|
|
|
|
optional {
|
|
var constr_tol -type REAL {
|
|
info { Tolerance for keeping the constraints satisfied. }
|
|
}
|
|
}
|
|
}
|
|
|
|
table constraints_table {
|
|
rows -start 1 -end nconstr {
|
|
col constr_type -type CHARACTER {
|
|
options {
|
|
info {
|
|
Type of constraint :
|
|
}
|
|
opt -val 'type_coord' {
|
|
constraint on global coordination-number, i.e. the
|
|
average number of atoms of type B surrounding the
|
|
atoms of type A. The coordination is defined by
|
|
using a Fermi-Dirac.
|
|
(four indexes must be specified).
|
|
}
|
|
opt -val 'atom_coord' {
|
|
constraint on local coordination-number, i.e. the
|
|
average number of atoms of type A surrounding a
|
|
specific atom. The coordination is defined by
|
|
using a Fermi-Dirac.
|
|
(four indexes must be specified).
|
|
}
|
|
opt -val 'distance' {
|
|
constraint on interatomic distance
|
|
(two atom indexes must be specified).
|
|
}
|
|
opt -val 'planar_angle' {
|
|
constraint on planar angle
|
|
(three atom indexes must be specified).
|
|
}
|
|
opt -val 'torsional_angle' {
|
|
constraint on torsional angle
|
|
(four atom indexes must be specified).
|
|
}
|
|
opt -val 'bennett_proj' {
|
|
constraint on the projection onto a given direction
|
|
of the vector defined by the position of one atom
|
|
minus the center of mass of the others.
|
|
G. Roma, J.P. Crocombette: J. Nucl. Mater. 403, 32 (2010),
|
|
doi:10.1016/j.jnucmat.2010.06.001
|
|
}
|
|
opt -val 'potential_wall' {
|
|
(experimental) add a potential wall at the origin
|
|
normal to the the z-axis.
|
|
}
|
|
}
|
|
}
|
|
colgroup {
|
|
col constr(1)
|
|
col constr(2)
|
|
conditional {
|
|
col constr(3)
|
|
col constr(4)
|
|
}
|
|
info {
|
|
These variables have different meanings for different constraint types:
|
|
|
|
@b 'type_coord' :
|
|
@i constr(1) is the first index of the atomic type involved
|
|
@i constr(2) is the second index of the atomic type involved
|
|
@i constr(3) is the cut-off radius for estimating the coordination
|
|
@i constr(4) is a smoothing parameter
|
|
|
|
@b 'atom_coord' :
|
|
@i constr(1) is the atom index of the atom with constrained coordination
|
|
@i constr(2) is the index of the atomic type involved in the coordination
|
|
@i constr(3) is the cut-off radius for estimating the coordination
|
|
@i constr(4) is a smoothing parameter
|
|
|
|
@b 'distance' :
|
|
atoms indices object of the constraint, as they appear in
|
|
the @ref ATOMIC_POSITIONS card
|
|
|
|
@b 'planar_angle', @b 'torsional_angle' :
|
|
atoms indices object of the constraint, as they appear in the
|
|
@ref ATOMIC_POSITIONS card (beware the order)
|
|
|
|
@b 'bennett_proj' :
|
|
@i constr(1) is the index of the atom whose position is constrained.
|
|
@i constr(2:4) are the three coordinates of the vector that specifies
|
|
the constraint direction.
|
|
@b 'potential_wall' :
|
|
Formula is: External force = prefac * exponent * Exp(-exponent). Force is only applied
|
|
on atoms within the cutoff.
|
|
@i constr(1) is the prefactor
|
|
@i constr(2) is the value in the exponent
|
|
@i constr(3) is the cutoff (in a.u.)
|
|
}
|
|
}
|
|
|
|
optional {
|
|
col constr_target -type REAL {
|
|
info {
|
|
Target for the constrain ( angles are specified in degrees ).
|
|
This variable is optional.
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# card OCCUPATIONS
|
|
#
|
|
card OCCUPATIONS {
|
|
label { Optional card, used only if @ref occupations == 'from_input', ignored otherwise ! }
|
|
syntax {
|
|
table occupations_table {
|
|
cols -start 1 -end nbnd {
|
|
row f_inp1 -type REAL {
|
|
info {
|
|
Occupations of individual states (MAX 10 PER ROW).
|
|
For spin-polarized calculations, these are majority spin states.
|
|
}
|
|
}
|
|
conditional {
|
|
row f_inp2 -type REAL {
|
|
info {
|
|
Occupations of minority spin states (MAX 10 PER ROW)
|
|
To be specified only for spin-polarized calculations.
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# ATOMIC_VELOCITIES
|
|
#
|
|
card ATOMIC_VELOCITIES {
|
|
flag atomvel_type -use optional {
|
|
enum { a.u }
|
|
}
|
|
|
|
label {
|
|
Optional card, reads velocities from standard input
|
|
}
|
|
|
|
syntax {
|
|
table atomic_velocities {
|
|
rows -start 1 -end nat {
|
|
col V -type CHARACTER {
|
|
info { label of the atom as specified in ATOMIC_SPECIES }
|
|
}
|
|
|
|
colgroup -type REAL {
|
|
info { atomic velocities along x y and z direction}
|
|
col vx
|
|
col vy
|
|
col vz
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# card ATOMIC_FORCES
|
|
#
|
|
|
|
card ATOMIC_FORCES {
|
|
label { Optional card used to specify external forces acting on atoms. }
|
|
message {
|
|
BEWARE: if the sum of external forces is not zero, the center of mass of
|
|
the system will move
|
|
}
|
|
syntax {
|
|
table atomic_forces {
|
|
rows -start 1 -end nat {
|
|
col X -type CHARACTER {
|
|
info { label of the atom as specified in @ref ATOMIC_SPECIES }
|
|
}
|
|
colgroup -type REAL {
|
|
info { external force on atom X (cartesian components, Ry/a.u. units)
|
|
}
|
|
col fx
|
|
col fy
|
|
col fz
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# card SOLVENTS
|
|
#
|
|
|
|
card SOLVENTS {
|
|
flag solvents_unit -use optional {
|
|
enum { 1/cell | mol/L | g/cm^3 }
|
|
options {
|
|
opt -val 1/cell {
|
|
solvent's densities are specified
|
|
as number of molecules in the unit cell.
|
|
}
|
|
opt -val mol/L {
|
|
solvent's densities are specified as molar concentrations.
|
|
}
|
|
opt -val g/cm^3 {
|
|
solvent's densities are in gram per cm^3.
|
|
}
|
|
}
|
|
}
|
|
|
|
label {
|
|
Optional card, used only if @ref trism = .TRUE., ignored otherwise !
|
|
}
|
|
|
|
choose {
|
|
when -test "laue_both_hands = .FALSE." {
|
|
syntax {
|
|
table solvent {
|
|
rows -start 1 -end nsolv {
|
|
col X -type CHARACTER {
|
|
info {
|
|
label of the solvent molecule.
|
|
}
|
|
}
|
|
col Density -type REAL {
|
|
info {
|
|
density of the solvent molecule.
|
|
if not positive value is set, density is read from MOL-file.
|
|
}
|
|
}
|
|
col Molecule -type CHARACTER {
|
|
info {
|
|
MOL-file of the solvent molecule.
|
|
in the MOL-file, molecular structure and some other data are written.
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
elsewhen -test "laue_both_hands = .TRUE." {
|
|
syntax {
|
|
table solvent {
|
|
rows -start 1 -end nsolv {
|
|
col X -type CHARACTER {
|
|
info {
|
|
label of the solvent molecule.
|
|
}
|
|
}
|
|
col Density_Left -type REAL {
|
|
info {
|
|
density of the solvent molecule in the left-hand side.
|
|
if not positive value is set, density is read from MOL-file.
|
|
}
|
|
}
|
|
col Density_Right -type REAL {
|
|
info {
|
|
density of the solvent molecule in the right-hand side.
|
|
if not positive value is set, density is read from MOL-file.
|
|
}
|
|
}
|
|
col Molecule -type CHARACTER {
|
|
info {
|
|
MOL-file of the solvent molecule.
|
|
in the MOL-file, molecular structure and some other data are written.
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
#
|
|
# HUBBARD
|
|
#
|
|
card HUBBARD {
|
|
set Hflags { atomic | ortho-atomic | norm-atomic | wf | pseudo }
|
|
flag hubbard_type {
|
|
enum $Hflags
|
|
options {
|
|
info {
|
|
@b HUBBARD options are:
|
|
}
|
|
opt -val atomic {
|
|
use atomic orbitals (read from pseudopotential) to build the
|
|
Hubbard projectors
|
|
}
|
|
|
|
opt -val ortho-atomic {
|
|
use Lowdin orthogonalized atomic orbitals. This option is
|
|
recommended to be used whenever possible instead of atomic
|
|
because it allows to avoid applying Hubbard corrections twice
|
|
in the orbital overlap regions.
|
|
}
|
|
|
|
opt -val norm-atomic {
|
|
Lowdin normalization of atomic orbitals. Keep in mind:
|
|
atomic orbitals are not orthogonalized in this case.
|
|
This is a "quick and dirty" trick to be used when
|
|
atomic orbitals from the pseudopotential are not
|
|
normalized (and thus produce occupation whose
|
|
value exceeds unity).
|
|
}
|
|
|
|
opt -val wf {
|
|
use Wannier functions to built Hubbard projectors.
|
|
The information about the Wannier functionas are read
|
|
from file "prefix".hub that must be generated using pmw.x
|
|
(see PP/src/poormanwannier.f90 for details).
|
|
Note: these are not maximally localized Wannier functions.
|
|
(see PP/examples/example05)
|
|
}
|
|
|
|
opt -val pseudo {
|
|
use the pseudopotential projectors. The charge density
|
|
outside the atomic core radii is excluded.
|
|
N.B.: for atoms with +U, a pseudopotential with the
|
|
all-electron atomic orbitals are required (i.e.,
|
|
as generated by ld1.x with lsave_wfc flag).
|
|
}
|
|
|
|
info {
|
|
NB: forces and stress are currently implemented only for the
|
|
'atomic', 'ortho-atomic', and 'pseudo' Hubbard projectors.
|
|
}
|
|
|
|
info {
|
|
Check Doc/Hubbard_input.pdf to see how to specify Hubbard parameters
|
|
U, J0, J, B, E2, E3, V in the HUBBARD card.
|
|
}
|
|
|
|
}
|
|
}
|
|
|
|
choose {
|
|
when -test "DFT+U" {
|
|
syntax -flag $Hflags {
|
|
|
|
# atom-1 specs
|
|
|
|
line {
|
|
vargroup -type {CHARACTER-LITERAL, CHARACTER, REAL} {
|
|
keyword U
|
|
var label(1)-manifold(1)
|
|
var u_val(1)
|
|
info {
|
|
@b Syntax:
|
|
@b U @i {label-manifold u_val}
|
|
|
|
@b Where:
|
|
@b U = string constant "U"; indicates the specs for the @i U parameter will be given
|
|
@i label = label of the atom (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold = specs of the manifold (e.g., 3d, 2p...)
|
|
@i u_val = value of the @i U parameter (in eV)
|
|
|
|
@b Example:
|
|
HUBBARD (ortho-atomic)
|
|
U Mn-3d 5.0
|
|
U Ni-3d 6.0
|
|
}
|
|
}
|
|
}
|
|
line {
|
|
conditional {
|
|
vargroup -type {CHARACTER-LITERAL, CHARACTER, REAL} {
|
|
keyword J0
|
|
var label(1)-manifold(1)
|
|
var j0_val(1)
|
|
info {
|
|
@b Remark: specs of @b J0 parameters are optional
|
|
|
|
@b Syntax:
|
|
@b J0 @i {label-manifold j0_val}
|
|
|
|
@b Where:
|
|
@b J0 = string constant "J0"; indicates the specs for the @i J0 parameter will be given
|
|
@i label = label of the atom (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold = specs of the manifold (e.g., 3d, 2p...)
|
|
@i j0_val = value of the @i J0 parameter (in eV)
|
|
|
|
@b Example:
|
|
HUBBARD (ortho-atomic)
|
|
U Mn-3d 5.0
|
|
J0 Mn-3d 1.0
|
|
U Ni-3d 6.0
|
|
J0 Ni-3d 1.2
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
# print ". . ." on a separate line
|
|
|
|
line { etc }
|
|
|
|
line {
|
|
vargroup -type {CHARACTER-LITERAL, CHARACTER, REAL} {
|
|
keyword U
|
|
var label(n)-manifold(n)
|
|
var u_val(n)
|
|
}
|
|
}
|
|
line {
|
|
conditional {
|
|
vargroup -type {CHARACTER-LITERAL, CHARACTER, REAL} {
|
|
keyword J0
|
|
var label(n)-manifold(n)
|
|
var j0_val(n)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
elsewhen -test "DFT+U+J" {
|
|
syntax -flag $Hflags {
|
|
|
|
# atom-1 specs
|
|
|
|
line {
|
|
vargroup -type {CHARACTER, CHARACTER, REAL} {
|
|
var paramType(1)
|
|
var label(1)-manifold(1)
|
|
var paramValue(1)
|
|
info {
|
|
@b Syntax of the line:
|
|
|
|
@i {paramType label-manifold paramValue}
|
|
|
|
@b Where:
|
|
@i paramType = character describing the type of Hubbard parameter
|
|
allowed values: @b U, @b J and either @b B (for d-orbitals) or @b E2 and @b E3 (for f-orbitals)
|
|
@i label = label of the atom (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold = specs of the manifold (e.g., 3d, 2p...)
|
|
@i paramValue = value of the parameter (in eV)
|
|
|
|
@b Example:
|
|
HUBBARD (ortho-atomic)
|
|
U Mn-3d 5.0
|
|
J Mn-3d 1.0
|
|
B Mn-3d 1.1
|
|
U Ni-3d 6.0
|
|
J Ni-3d 1.2
|
|
B Ni-3d 1.3
|
|
}
|
|
}
|
|
}
|
|
|
|
# print ". . ." on a separate line
|
|
line { etc }
|
|
|
|
# atom-n specs
|
|
|
|
line {
|
|
vargroup -type {CHARACTER, CHARACTER, REAL} {
|
|
var paramType(n)
|
|
var label(n)-manifold(n)
|
|
var paramValue(n)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
elsewhen -test "DFT+U+V" {
|
|
syntax -flag $Hflags {
|
|
line {
|
|
vargroup -type {CHARACTER, REAL} {
|
|
keyword U
|
|
var label(I)-manifold(I)
|
|
var u_val(I)
|
|
info {
|
|
@b Syntax of the line:
|
|
|
|
@b U @i {label-manifold u_val}
|
|
|
|
@b Where:
|
|
@b U = string constant "U"; indicates the specs for the @i U parameter will be given
|
|
@i label = label of the atom (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold = specs of the manifold (e.g., 3d, 2p...)
|
|
@i u_val = value of the @i U parameter (in eV)
|
|
}
|
|
}
|
|
}
|
|
|
|
line {
|
|
conditional {
|
|
vargroup -type {CHARACTER, REAL} {
|
|
keyword J0
|
|
var label(I)-manifold(I)
|
|
var j0_val(I)
|
|
info {
|
|
@b Remark: specs of @b J0 parameters are optional
|
|
|
|
@b Syntax of the line:
|
|
|
|
@b J0 @i {label(I)-manifold(I) j0_val(I)}
|
|
|
|
@b Where:
|
|
@b J0 = string constant "J0"; indicates the specs for the @i J0 parameter will be given
|
|
@i label = label of the atom (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold = specs of the manifold (e.g., 3d, 2p...)
|
|
@i j0_val = value of the @i J0 parameter (in eV)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
line {
|
|
vargroup -type {CHARACTER, CHARACTER, INTEGER, INTEGER, REAL} {
|
|
keyword V
|
|
var label(I)-manifold(I)
|
|
var label(J)-manifold(J)
|
|
var I
|
|
var J
|
|
var v_val(I,J)
|
|
info {
|
|
@b Syntax of the line:
|
|
|
|
@b V @i {label(I)-manifold(J) label(J)-manifold(J) I J v_val(I,J)}
|
|
|
|
@b Where:
|
|
@b V = string constant "V"; indicates the specs for the @i V parameter will be given
|
|
@i label(I) = label of the atom @i I (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold(I) = specs of the manifold for atom @i I (e.g., 3d, 2p...)
|
|
@i label(J) = label of the atom @i J (as defined in @ref ATOMIC_SPECIES)
|
|
@i manifold(J) = specs of the manifold for atom @i J (e.g., 3d, 2p...)
|
|
@i I = index of the atom @i I
|
|
@i J = index of the atom @i J
|
|
@i v_val(I,J) = value of the @i V parameter for the atom pair @i I,J (in eV)
|
|
|
|
@b Example:
|
|
HUBBARD (ortho-atomic)
|
|
U Co-3d 7.70
|
|
V Co-3d O-2p 1 19 0.75
|
|
V Co-3d O-2p 1 46 0.75
|
|
V Co-3d O-2p 1 43 0.75
|
|
V Co-3d O-2p 1 54 0.75
|
|
V Co-3d O-2p 1 11 0.75
|
|
V Co-3d O-2p 1 22 0.75
|
|
}
|
|
}
|
|
}
|
|
|
|
line { etc }
|
|
|
|
line {
|
|
vargroup -type {CHARACTER, REAL} {
|
|
keyword U
|
|
var label(N)-manifold(N)
|
|
var u_val(N)
|
|
}
|
|
}
|
|
|
|
line {
|
|
conditional {
|
|
vargroup -type {CHARACTER, REAL} {
|
|
keyword J0
|
|
var label(N)-manifold(N)
|
|
var j0_val(N)
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
line {
|
|
vargroup -type {CHARACTER, REAL} {
|
|
keyword V
|
|
var label(N)-manifold(N)
|
|
var label(M)-manifold(M)
|
|
var N
|
|
var M
|
|
var v_val(N,M)
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
###
|
|
}
|