-
+
| calculation |
CHARACTER |
@@ -249,7 +249,7 @@ A string describing the task to be performed. Options are:
-
+
| title |
CHARACTER |
@@ -264,7 +264,7 @@ reprinted on output.
-
+
| verbosity |
CHARACTER |
@@ -295,7 +295,7 @@ Currently two verbosity levels are implemented:
-
+
| restart_mode |
CHARACTER |
@@ -329,7 +329,7 @@ and startingpot.
-
+
| wf_collect |
LOGICAL |
@@ -356,7 +356,7 @@ Note that this flag has no effect on reading, only on writing.
-
+
| nstep |
INTEGER |
@@ -374,7 +374,7 @@ performed in this run
-
+
| iprint |
INTEGER |
@@ -389,7 +389,7 @@ band energies are written every iprint iterations
-
+
| tstress |
LOGICAL |
@@ -405,7 +405,7 @@ calculate stress. It is set to .TRUE. automatically if
-
+
| tprnfor |
LOGICAL |
@@ -416,7 +416,7 @@ calculate forces. It is set to .TRUE. automatically if
-
+
| dt |
REAL |
@@ -433,7 +433,7 @@ time step for molecular dynamics, in Rydberg atomic units
-
+
| outdir |
CHARACTER |
@@ -451,7 +451,7 @@ see also wfcdir
-
+
| wfcdir |
CHARACTER |
@@ -473,7 +473,7 @@ may need to copy files to outdir. Works only for pw.x.
-
+
| prefix |
CHARACTER |
@@ -489,7 +489,7 @@ prefix.wfc, prefix.rho, etc.
-
+
| lkpoint_dir |
LOGICAL |
@@ -507,7 +507,7 @@ doesn't work together with wf_collect
-
+
| max_seconds |
REAL |
@@ -525,7 +525,7 @@ fit into your batch queues.
-
+
| etot_conv_thr |
REAL |
@@ -545,7 +545,7 @@ See also forc_conv_thr - both criteria must be sati
-
+
| forc_conv_thr |
REAL |
@@ -563,7 +563,7 @@ See also etot_conv_thr - both criteria must be sati
-
+
| disk_io |
CHARACTER |
@@ -615,7 +615,7 @@ but you cannot restart in disk_io=='none'
-
+
| pseudo_dir |
CHARACTER |
@@ -632,7 +632,7 @@ directory containing pseudopotential files
-
+
| tefield |
LOGICAL |
@@ -650,7 +650,7 @@ the added potential.
-
+
| dipfield |
LOGICAL |
@@ -670,7 +670,7 @@ with the discontinuity FALLING IN THE EMPTY SPACE.
-
+
| lelfield |
LOGICAL |
@@ -687,7 +687,7 @@ This is different from tefield == .true. !
-
+
| nberrycyc |
INTEGER |
@@ -705,7 +705,7 @@ external iteration on the charge density
-
+
| lorbm |
LOGICAL |
@@ -727,7 +727,7 @@ Works ONLY with norm-conserving pseudopotentials.
-
+
| lberry |
LOGICAL |
@@ -743,7 +743,7 @@ See the header of PW/src/bp_c_phase.f90 for documentation.
-
+
| gdir |
INTEGER |
@@ -757,7 +757,7 @@ For calculations with finite electric fields
-
+
| nppstr |
INTEGER |
@@ -770,7 +770,7 @@ The same for calculation with finite electric fields
-
+
| lfcpopt |
LOGICAL |
@@ -798,7 +798,7 @@ NB:
-
+
| gate |
LOGICAL |
@@ -832,11 +832,11 @@ Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
-
+
Namelist: &SYSTEM
|
|---|
-
+
| ibrav |
INTEGER |
@@ -968,7 +968,7 @@ ibrav structure celldm(2)-celldm(6)
|
Either:
-
+
| celldm(i), i=1,6 |
REAL |
@@ -992,7 +992,7 @@ cell vectors are read from card CELL_PARAMETERS
|
-A, B, C, cosAB, cosAC, cosBC |
+A, B, C, cosAB, cosAC, cosBC
REAL |
@@ -1019,7 +1019,7 @@ cell vectors are read from card CELL_PARAMETERS.
-
+
| nat |
INTEGER |
@@ -1035,7 +1035,7 @@ space_group is set, in which case, INEQUIVALENT atoms)
-
+
| ntyp |
INTEGER |
@@ -1050,7 +1050,7 @@ number of types of atoms in the unit cell
-
+
| nbnd |
INTEGER |
@@ -1070,7 +1070,7 @@ k-point, not the number of bands per k-point, is doubled
-
+
| tot_charge |
REAL |
@@ -1091,7 +1091,7 @@ inserted to remove divergences if the cell is not neutral.
-
+
| starting_charge(i), i=1,ntyp |
REAL |
@@ -1107,7 +1107,7 @@ to create starting potential with startingpot = 'atom
-
+
| tot_magnetization |
REAL |
@@ -1126,7 +1126,7 @@ the self-consistent cycle.
-
+
| starting_magnetization(i), i=1,ntyp |
REAL |
@@ -1157,7 +1157,7 @@ kept zero (the internal variable domag is .FALSE.).
-
+
| ecutwfc |
REAL |
@@ -1172,7 +1172,7 @@ kinetic energy cutoff (Ry) for wavefunctions
-
+
| ecutrho |
REAL |
@@ -1198,7 +1198,7 @@ to be accurately converged.
-
+
| ecutfock |
REAL |
@@ -1222,7 +1222,7 @@ to instabilities.
|
-nr1, nr2, nr3 |
+nr1, nr2, nr3
INTEGER |
@@ -1238,7 +1238,7 @@ be used.
|
-nr1s, nr2s, nr3s |
+nr1s, nr2s, nr3s
INTEGER |
@@ -1250,7 +1250,7 @@ be used.
|
-
+
| nosym |
LOGICAL |
@@ -1282,7 +1282,7 @@ and what you get. May be useful in the following cases:
-
+
| nosym_evc |
LOGICAL |
@@ -1308,7 +1308,7 @@ in all cases to have the full symmetry of the Bravais lattice
-
+
| noinv |
LOGICAL |
@@ -1324,7 +1324,7 @@ if (.TRUE.) disable the usage of k => -k symmetry
-
+
| no_t_rev |
LOGICAL |
@@ -1340,7 +1340,7 @@ that consist in a rotation + time reversal.
-
+
| force_symmorphic |
LOGICAL |
@@ -1356,7 +1356,7 @@ symmetry operations having an associated fractionary translation
-
+
| use_all_frac |
LOGICAL |
@@ -1377,7 +1377,7 @@ in real space.
-
+
| occupations |
CHARACTER |
@@ -1439,7 +1439,7 @@ with the value of tot_charge.
-
+
| one_atom_occupations |
LOGICAL |
@@ -1481,7 +1481,7 @@ can be forced to be spin-angle functions by setting
-
+
| starting_spin_angle |
LOGICAL |
@@ -1508,7 +1508,7 @@ When lspinorb is .FALSE. this flag is not used.
-
+
| degauss |
REAL |
@@ -1524,7 +1524,7 @@ integration in metals.
-
+
| smearing |
CHARACTER |
@@ -1567,7 +1567,7 @@ smearing with Fermi-Dirac function
-
+
| nspin |
INTEGER |
@@ -1590,7 +1590,7 @@ nspin = 4 : spin-polarized calculation, noncollinear
-
+
| noncolin |
LOGICAL |
@@ -1605,7 +1605,7 @@ if .true. the program will perform a noncollinear calculation.
-
+
| ecfixed |
REAL |
@@ -1621,7 +1621,7 @@ if .true. the program will perform a noncollinear calculation.
-
+
| qcutz |
REAL |
@@ -1637,7 +1637,7 @@ if .true. the program will perform a noncollinear calculation.
-
+
| q2sigma |
REAL |
@@ -1660,7 +1660,7 @@ See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
-
+
| input_dft |
CHARACTER |
@@ -1678,7 +1678,7 @@ Use with care and if you know what you are doing!
-
+
| exx_fraction |
REAL |
@@ -1695,7 +1695,7 @@ the exx_fraction default value is 0.20.
-
+
| screening_parameter |
REAL |
@@ -1713,7 +1713,7 @@ J. Chem. Phys. 124, 219906 (2006),
-
+
| exxdiv_treatment |
CHARACTER |
@@ -1751,7 +1751,7 @@ for treating the Coulomb potential divergencies at small q vectors.
-
+
| x_gamma_extrapolation |
LOGICAL |
@@ -1768,7 +1768,7 @@ Set this to .false. for GAU-PBE.
-
+
| ecutvcut |
REAL |
@@ -1791,7 +1791,7 @@ divergencies at small q vectors.
|
-nqx1, nqx2, nqx3 |
+nqx1, nqx2, nqx3
INTEGER |
@@ -1804,7 +1804,7 @@ In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
|
-
+
-
+
| lda_plus_u_kind |
INTEGER |
@@ -1855,7 +1855,7 @@ Specifies the type of DFT+U calculation:
-
+
| Hubbard_U(i), i=1,ntyp |
REAL |
@@ -1870,7 +1870,7 @@ Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
-
+
| Hubbard_J0(i), i=1,ntype |
REAL |
@@ -1886,7 +1886,7 @@ see P
-
+
| Hubbard_alpha(i), i=1,ntyp |
REAL |
@@ -1904,7 +1904,7 @@ Cococcioni and de Gironcoli, [Back to Top]
-
+
| Hubbard_beta(i), i=1,ntyp |
REAL |
@@ -1923,7 +1923,7 @@ Cococcioni and de Gironcoli, [Back to Top]
-
+
| Hubbard_J(i,ityp), (i,ityp) = (1,1) ... (3,ntyp)
|
@@ -1946,7 +1946,7 @@ calculated from J using atomic ratios.
-
+
| starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) ... (2*lmax+1,nspin or npol,ntyp)
|
@@ -1970,7 +1970,7 @@ when the default choice takes another path.
-
+
| U_projection_type |
CHARACTER |
@@ -2035,7 +2035,7 @@ NB: forces and stress currently implemented only for the
-
+
| edir |
INTEGER |
@@ -2048,7 +2048,7 @@ potential is constant in planes defined by FFT grid points;
-
+
| emaxpos |
REAL |
@@ -2065,7 +2065,7 @@ Used only if tefield is .TRUE.
-
+
| eopreg |
REAL |
@@ -2081,7 +2081,7 @@ Zone in the unit cell where the saw-like potential decreases.
-
+
| eamp |
REAL |
@@ -2103,7 +2103,7 @@ unphysical forces will result.
-
+
| angle1(i), i=1,ntyp |
REAL |
@@ -2115,7 +2115,7 @@ only; index i runs over the atom types.
-
+
| angle2(i), i=1,ntyp |
REAL |
@@ -2127,7 +2127,7 @@ For noncollinear calculations only.
-
+
| lforcet |
LOGICAL |
@@ -2140,7 +2140,7 @@ When starting a non collinear calculation using an existing density
-
+
| constrained_magnetization |
CHARACTER |
@@ -2225,7 +2225,7 @@ configurations or use the nosym flag (only as a last remedy)
-
+
-
+
| lambda |
REAL |
@@ -2266,7 +2266,7 @@ N.B.: if the scf calculation does not converge, try to reduce lambda
-
+
| report |
INTEGER |
@@ -2282,7 +2282,7 @@ writes all the atomic magnetic moments.
-
+
| lspinorb |
LOGICAL |
@@ -2293,7 +2293,7 @@ spin-orbit.
-
+
| assume_isolated |
CHARACTER |
@@ -2411,7 +2411,7 @@ NB:
-
+
| esm_bc |
CHARACTER |
@@ -2457,7 +2457,7 @@ See also esm_efield.
-
+
| esm_w |
REAL |
@@ -2479,7 +2479,7 @@ z = +/- [L_z/2 + esm_w] ).
-
+
| esm_efield |
REAL |
@@ -2500,7 +2500,7 @@ between semi-infinite ESM electrodes.
-
+
| esm_nfit |
INTEGER |
@@ -2520,7 +2520,7 @@ for the polynomial fit along the cell edge.
-
+
| fcp_mu |
REAL |
@@ -2540,7 +2540,7 @@ with appropriate total charge of the system by giving 'tot_charge'.
-
+
| vdw_corr |
CHARACTER |
@@ -2600,7 +2600,7 @@ A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
-
+
| london |
LOGICAL |
@@ -2618,7 +2618,7 @@ OBSOLESCENT, same as vdw_corr='DFT-D'
-
+
| london_s6 |
REAL |
@@ -2633,7 +2633,7 @@ global scaling parameter for DFT-D. Default is good for PBE.
-
+
| london_c6(i), i=1,ntyp |
REAL |
@@ -2651,7 +2651,7 @@ atomic C6 coefficient of each atom type
-
+
| london_rvdw(i), i=1,ntyp |
REAL |
@@ -2669,7 +2669,7 @@ atomic vdw radii of each atom type
-
+
| london_rcut |
REAL |
@@ -2684,7 +2684,7 @@ cutoff radius (a.u.) for dispersion interactions
-
+
| dftd3_version |
integer |
@@ -2701,7 +2701,7 @@ parametrized.
-
+
| dftd3_threebody |
LOGICAL |
@@ -2718,7 +2718,7 @@ If dftd3_version=2, three-body contribution is always disabled.
-
+
| ts_vdw_econv_thr |
REAL |
@@ -2734,7 +2734,7 @@ is a safe choice, likely too safe, but you do not gain much in increasing it
-
+
| ts_vdw_isolated |
LOGICAL |
@@ -2750,7 +2750,7 @@ for an isolated (non-periodic) system.
-
+
| xdm |
LOGICAL |
@@ -2768,7 +2768,7 @@ OBSOLESCENT, same as vdw_corr='xdm'
-
+
| xdm_a1 |
REAL |
@@ -2788,7 +2788,7 @@ in this list, the coefficients are given in:
-
+
| xdm_a2 |
REAL |
@@ -2808,7 +2808,7 @@ in this list, the coefficients are given in:
-
+
| space_group |
INTEGER |
@@ -2829,7 +2829,7 @@ are of type crystal_sg. See also uniqueb,
-
+
| uniqueb |
LOGICAL |
@@ -2848,7 +2848,7 @@ b axis. If .FALSE. it is parallel to the c axis.
-
+
| origin_choice |
INTEGER |
@@ -2866,7 +2866,7 @@ second origin.
-
+
| rhombohedral |
LOGICAL |
@@ -2889,7 +2889,7 @@ to the rhombohedral axes and ibrav=5 is used in both cases.
|
variables used only if gate = .TRUE.
-
+
| zgate |
REAL |
@@ -2909,7 +2909,7 @@ T. Brumme, M. Calandra, F. Mauri; [Back to Top]
-
+
| relaxz |
LOGICAL |
@@ -2929,7 +2929,7 @@ correction (dipfield=.TRUE.).
-
+
| block |
LOGICAL |
@@ -2951,7 +2951,7 @@ decrease of the potential barrier.
-
+
| block_1 |
REAL |
@@ -2968,7 +2968,7 @@ unit cell size along z, block_1 in ]0,1[
-
+
| block_2 |
REAL |
@@ -2985,7 +2985,7 @@ unit cell size along z, block_2 in ]0,1[
-
+
| block_height |
REAL |
@@ -3004,11 +3004,11 @@ Height of the potential barrier in Rydberg.
-
+
Namelist: &ELECTRONS
|
|---|
-
+
| electron_maxstep |
INTEGER |
@@ -3023,7 +3023,7 @@ maximum number of iterations in a scf step
-
+
| scf_must_converge |
LOGICAL |
@@ -3039,7 +3039,7 @@ when electron_maxstep is reached. Use with care.
-
+
| conv_thr |
REAL |
@@ -3060,7 +3060,7 @@ iterative diagonalizazion: see diago_thr_init
-
+
| adaptive_thr |
LOGICAL |
@@ -3076,7 +3076,7 @@ the inner scf loops when using EXX.
-
+
| conv_thr_init |
REAL |
@@ -3092,7 +3092,7 @@ used for the first scf cycle.
-
+
-
+
| mixing_mode |
CHARACTER |
@@ -3144,7 +3144,7 @@ as above, with local-density-dependent TF screening
-
+
| mixing_beta |
REAL |
@@ -3159,7 +3159,7 @@ mixing factor for self-consistency
-
+
| mixing_ndim |
INTEGER |
@@ -3175,7 +3175,7 @@ If you are tight with memory, you may reduce it to 4 or so.
-
+
| mixing_fixed_ns |
INTEGER |
@@ -3191,7 +3191,7 @@ atomic density appearing in the Hubbard term ).
-
+
| diagonalization |
CHARACTER |
@@ -3236,7 +3236,7 @@ on linear algebra.
-
+
| ortho_para |
INTEGER |
@@ -3253,7 +3253,7 @@ on linear algebra.
-
+
| diago_thr_init |
REAL |
@@ -3272,7 +3272,7 @@ For non-scf calculations: default is (conv_thr/N elec)/1
-
+
| diago_cg_maxiter |
INTEGER |
@@ -3282,7 +3282,7 @@ For conjugate gradient diagonalization: max number of iterations
-
+
| diago_david_ndim |
INTEGER |
@@ -3304,7 +3304,7 @@ is significant compared to the time spent in h_psi
-
+
| diago_full_acc |
LOGICAL |
@@ -3322,7 +3322,7 @@ total energy, forces, and other ground-state properties).
-
+
| efield |
REAL |
@@ -3339,7 +3339,7 @@ and if k-points (K_POINTS card) are not automatic.
-
+
| efield_cart(i), i=1,3 |
REAL |
@@ -3356,7 +3356,7 @@ k-points (K_POINTS card) are automatic.
-
+
| efield_phase |
CHARACTER |
@@ -3392,7 +3392,7 @@ none of the above points
-
+
| startingpot |
CHARACTER |
@@ -3419,7 +3419,7 @@ and the only sensible possibility.
-
+
| startingwfc |
CHARACTER |
@@ -3469,7 +3469,7 @@ directory specified by variables prefix and [Back to Top]
-
+
+
+
+
+| real_space |
+LOGICAL |
+
+
+| Default: |
+ .FALSE.
+ |
+
+
+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
|
|---|
|
input this namelist only if calculation == 'relax', 'md', 'vc-relax', or 'vc-md'
-
+
| ion_dynamics |
CHARACTER |
@@ -3582,7 +3600,7 @@ Newton's equation
-
+
| ion_positions |
CHARACTER |
@@ -3613,7 +3631,7 @@ from standard input, even if restarting.
-
+
| pot_extrapolation |
CHARACTER |
@@ -3659,7 +3677,7 @@ only for molecular dynamics calculations
-
+
| wfc_extrapolation |
CHARACTER |
@@ -3697,7 +3715,7 @@ only for molecular dynamics calculations
-
+
| remove_rigid_rot |
LOGICAL |
@@ -3728,7 +3746,7 @@ but the relaxation itself should be faster.
variables used for molecular dynamics
-
+
| ion_temperature |
CHARACTER |
@@ -3801,7 +3819,7 @@ and leave uncontrolled further on
-
+
| tempw |
REAL |
@@ -3817,7 +3835,7 @@ target temperature for most thermostats.
-
+
| tolp |
REAL |
@@ -3833,7 +3851,7 @@ the run-averaged and target temperature differ more than tolp.
-
+
| delta_t |
REAL |
@@ -3863,7 +3881,7 @@ equipartition between all quadratic degrees of freedom).
-
+
-
+
| refold_pos |
LOGICAL |
@@ -3918,7 +3936,7 @@ the supercell.
keywords used only in BFGS calculations
-
+
| upscale |
REAL |
@@ -3936,7 +3954,7 @@ but conv_thr will not be reduced to less that [Back to Top]
-
+
| bfgs_ndim |
INTEGER |
@@ -3956,7 +3974,7 @@ used.
-
+
| trust_radius_max |
REAL |
@@ -3972,7 +3990,7 @@ Maximum ionic displacement in the structural relaxation.
-
+
| trust_radius_min |
REAL |
@@ -3989,7 +4007,7 @@ BFGS is reset when trust_radius < [Back to Top]
-
+
| trust_radius_ini |
REAL |
@@ -4005,7 +4023,7 @@ Initial ionic displacement in the structural relaxation.
-
+
| w_1 |
REAL |
@@ -4021,7 +4039,7 @@ Initial ionic displacement in the structural relaxation.
-
+
| w_2 |
REAL |
@@ -4040,14 +4058,14 @@ Parameters used in line search based on the Wolfe conditions.
-
+
Namelist: &CELL
|
|---|
|
input this namelist only if calculation == 'vc-relax' or 'vc-md'
-
+
| cell_dynamics |
CHARACTER |
@@ -4112,7 +4130,7 @@ BFGS quasi-newton algorithm (default)
-
+
| press |
REAL |
@@ -4127,7 +4145,7 @@ Target pressure [KBar] in a variable-cell md or relaxation run.
-
+
| wmass |
REAL |
@@ -4145,7 +4163,7 @@ Fictitious cell mass [amu] for variable-cell simulations
-
+
| cell_factor |
REAL |
@@ -4162,7 +4180,7 @@ cell during a simulation.
-
+
| press_conv_thr |
REAL |
@@ -4179,7 +4197,7 @@ relaxation ('vc-relax' : note that the other convergence
-
+
| cell_dofree |
CHARACTER |
@@ -4278,7 +4296,7 @@ BEWARE: if axis are not orthogonal, some of these options do not
-
+
Card: ATOMIC_SPECIES |
|---|
@@ -4286,22 +4304,22 @@ BEWARE: if axis are not orthogonal, some of these options do not
Syntax:
ATOMIC_SPECIES
-
+
@@ -4312,7 +4330,7 @@ BEWARE: if axis are not orthogonal, some of these options do not
-| X |
+X |
CHARACTER |
@@ -4326,7 +4344,7 @@ max total length cannot exceed 3 characters)
-| Mass_X |
+Mass_X |
REAL |
@@ -4341,7 +4359,7 @@ these values unless other values are provided)
|
-
+
Card: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } |
|---|
@@ -4377,39 +4395,39 @@ previous scf calculation will be used instead !!!
ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg
}
-
+
@@ -4420,7 +4438,7 @@ previous scf calculation will be used instead !!!
Description of items:
- | |
| | |
| |
| |
| |
| |
|
| |
|