From 6ac4cb684afe019691acb71ce8656a2fbfa51a05 Mon Sep 17 00:00:00 2001 From: Pietro Delugas Date: Thu, 21 Mar 2024 16:49:11 +0100 Subject: [PATCH 1/3] remove compiled documentation files from git commited base --- PP/Doc/INPUT_BANDS.html | 290 - PP/Doc/INPUT_BAND_INTERPOLATION.html | 496 -- PP/Doc/INPUT_D3HESS.html | 168 - PP/Doc/INPUT_DOS.html | 296 - PP/Doc/INPUT_OSCDFT_ET.html | 206 - PP/Doc/INPUT_OSCDFT_PP.html | 125 - PP/Doc/INPUT_PP.html | 914 ---- PP/Doc/INPUT_PPACF.html | 310 -- PP/Doc/INPUT_PPRISM.html | 492 -- PP/Doc/INPUT_PROJWFC.html | 546 -- PP/Doc/INPUT_bgw2pw.html | 229 - PP/Doc/INPUT_molecularpdos.html | 390 -- PP/Doc/INPUT_pw2bgw.html | 711 --- PP/Doc/INPUT_pw2gw.html | 239 - PP/Doc/INPUT_pw2wannier90.html | 637 --- PP/Doc/eps_man.pdf | Bin 228716 -> 0 bytes PP/Doc/user_guide.pdf | Bin 234690 -> 0 bytes PW/Doc/INPUT_MANYPW.txt | 24 - PW/Doc/INPUT_OSCDFT.html | 1097 ---- PW/Doc/INPUT_OSCDFT.txt | 694 --- PW/Doc/INPUT_PW.html | 7556 -------------------------- PW/Doc/INPUT_PW.txt | 4824 ---------------- PW/Doc/user_guide.pdf | Bin 308910 -> 0 bytes 23 files changed, 20244 deletions(-) delete mode 100644 PP/Doc/INPUT_BANDS.html delete mode 100644 PP/Doc/INPUT_BAND_INTERPOLATION.html delete mode 100644 PP/Doc/INPUT_D3HESS.html delete mode 100644 PP/Doc/INPUT_DOS.html delete mode 100644 PP/Doc/INPUT_OSCDFT_ET.html delete mode 100644 PP/Doc/INPUT_OSCDFT_PP.html delete mode 100644 PP/Doc/INPUT_PP.html delete mode 100644 PP/Doc/INPUT_PPACF.html delete mode 100644 PP/Doc/INPUT_PPRISM.html delete mode 100644 PP/Doc/INPUT_PROJWFC.html delete mode 100644 PP/Doc/INPUT_bgw2pw.html delete mode 100644 PP/Doc/INPUT_molecularpdos.html delete mode 100644 PP/Doc/INPUT_pw2bgw.html delete mode 100644 PP/Doc/INPUT_pw2gw.html delete mode 100644 PP/Doc/INPUT_pw2wannier90.html delete mode 100644 PP/Doc/eps_man.pdf delete mode 100644 PP/Doc/user_guide.pdf delete mode 100644 PW/Doc/INPUT_MANYPW.txt delete mode 100644 PW/Doc/INPUT_OSCDFT.html delete mode 100644 PW/Doc/INPUT_OSCDFT.txt delete mode 100644 PW/Doc/INPUT_PW.html delete mode 100644 PW/Doc/INPUT_PW.txt delete mode 100644 PW/Doc/user_guide.pdf diff --git a/PP/Doc/INPUT_BANDS.html b/PP/Doc/INPUT_BANDS.html deleted file mode 100644 index e369bcc87..000000000 --- a/PP/Doc/INPUT_BANDS.html +++ /dev/null @@ -1,290 +0,0 @@ - - - - - -bands.x: input description - - - - - -
-

Input File Description

-

Program: - bands.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&BANDS

-
-prefix | outdir | filband | spin_component | lsigma | lp | filp | lsym | no_overlap | plot_2d | firstk | lastk -
-
-
-
-

INTRODUCTION

-
-Purpose of bands.x:
-   Re-order bands, computes band-related properties. Currently,
-   re-ordering can be done with two different algorithms:
-   (a) by maximising the overlap with bands at previous k-point
-   (b) by computing symmetry properties of each wavefunction
-   Bands-related properties that can be computed are currently
-   (a) The expectation value of the spin operator on each spinor
-       wave-function (noncolinear case only)
-   (b) The expectation value of p
-
-The input data can be read from standard input or from file using
-command-line options "bands.x -i file-name" (same syntax as for pw.x)
-
-Output files:
-- file filband containing the band structure, in a format
-  suitable for plotting code "plotband.x"
-- file "filband".rap (if lsym is .t.)  with symmetry information,
-  to be read by plotting code "plotband.x"
-- if (lsigma(i)): file "filband".i, i=1,2,3, with expectation values
-  of the spin operator in the noncolinear case
-- file "filband".gnu with bands in eV, directly plottable using gnuplot
-- file filp with matrix elements of p (including the nonlocal potential
-  contribution i*m*[V_nl,x])
-
-Structure of the input data:
-============================
-
-   &BANDS
-     ...
-   /
-
-
- - - -

Namelist: &BANDS -

- - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
filbandCHARACTER
Default: 'bands.out' - 
-file name for band output (to be read by "plotband.x")
-
- - - - - - - -
spin_componentINTEGER
-In the lsda case select:
-
-   1 = spin-up
-   2 = spin-down
-
- - - - - - - -
lsigma(i), i=1,3LOGICAL
-If true computes expectation values of the spin operator
-on the spinor wave-functions (only in the noncollinear case),
-writes them to a file "filband".i, i=1,2,3
-
- - - - - - - - - - - -
lpLOGICAL
Default: .false. - 
-If .true. matrix elements of the momentum operator p between
-conduction and valence bands are computed and written to file
-specified in filp.
-The matrix elements include the contribution from the nonlocal
-potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
-are those of the velocity operator i*m*[H, x] times mass, not those of
-the true momentum operator.
-
- - - - - - - - - - - -
filpCHARACTER
Default: 'p_avg.dat' - 
-If lp is set to .true., file name for matrix elements of p
-
- - - - - - - - - - - -
lsymLOGICAL
Default: .true. - 
-If .true. the bands are classified according to the
-irreducible representations of the small group of k.
-A file "filband".rap with the same format of "filband"
-is written, for usage by "plotband.x"
-
- - - - - - - - - - - -
no_overlapLOGICAL
Default: .true. - 
-If .false., and if lsym is .false., writes the eigenvalues
-in the order that maximises overlap with the neighbor k-points
-
- - - - - - - - - - - -
plot_2dLOGICAL
Default: .false. - 
-If .true. writes the eigenvalues in the output file
-in a 2D format readable by gnuplot. Band ordering is not
-changed. Each band is written in a different file called
-filband.# with the format:
-
-   xk, yk, energy
-   xk, yk, energy
-   ..  ..  ..
-
-energies are written in eV and xk in units 2\pi/a.
-
- - - - - - - -
-firstk, lastkINTEGER
-if lsym=.true. makes the symmetry analysis only for k
-points between firstk to lastk
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:19 CET 2023. - - - diff --git a/PP/Doc/INPUT_BAND_INTERPOLATION.html b/PP/Doc/INPUT_BAND_INTERPOLATION.html deleted file mode 100644 index 0bd88ed7e..000000000 --- a/PP/Doc/INPUT_BAND_INTERPOLATION.html +++ /dev/null @@ -1,496 +0,0 @@ - - - - - -band_interpolation.x: input description - - - - - -
-

Input File Description

-

Program: - band_interpolation.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INTERPOLATION

-
-method | miller_max | check_periodicity | p_metric | scale_sphere -
-

ROUGHNESS

-
-RoughN | RoughC -
-

USER_STARS

-
-NUser | vec_x | vec_y | vec_z -
-

K_POINTS

-
-nks | xk_x | xk_y | xk_z | wk -
-
-
-
-

INTRODUCTION

-
-Purpose of band_interpolation.x:
-  This contains four band energies interpolation methods,
-  to be advantageously (but not necessarly) used for EXX band structure computations.
-
-  The PP/src/band_interpolation.x post-processing subprogram reads the band energies
-  stored in the pwscf.xml file after an SCF calculation on a uniform Monkhorst-Pack grid,
-  and interpolates the eigenvalues to an arbitrary set of k-points provided in input.
-
-  The workflow is just:
-
-        (1) do an SCF on a uniform grid
-        (2) call the interpolator from the folder in which the pwscf.xml
-             file is present (band_interpolation.x < input)
-
-  For large EXX calculations the first step can be splitted in two substeps:
-
-        (1) do an SCF calculation on a uniform grid with occupied bands only
-        (2) do a NSCF (or Bands) calculation on the same uniform grid adding virtual orbitals
-        (3) call the interpolator from the folder in which the pwscf.xml file is present
-
-  Four interpolation methods have been included (see method).
-
-  The interpolated band structure in eV units is written in a file named [method].dat
-  (e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot
-  (e.g. xmgrace -nxy fourier-diff.dat)
-
-Structure of the input data:
-============================
-
-   &INTERPOLATION
-     ...
-   /
-
-   [ ROUGHNESS
-        RoughN
-        'automatic' or RoughC(1) RoughC(2) RoughC(3) ... RoughC(RoughN) ]
-
-   [ USER_STARS
-        NUser
-        vec_X vec_Y vec_Z ]
-
-   K_POINTS { tpiba_b }
-      nks
-      xk_x, xk_y, xk_z,  wk
-
-
- - - -

Namelist: &INTERPOLATION -

- - - - - - - - - - - -
methodCHARACTER
Default: 'fourier-diff' - 
 The interpolation method to be used
-
-
 Available options are:
-
-
-
'fourier-diff' :
-
-band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
-(algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988,
- https://link.aps.org/doi/10.1103/PhysRevB.38.2721 ).
-WARNING: The pwscf.xml file must be generated with nosym == .false. .
-
-
-
-
'fourier' :
-
-band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
-(algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986).
- https://ui.adsabs.harvard.edu/abs/1986JCoPh..67..253K ).
-WARNING: The pwscf.xml file must be generated with nosym == .false. .
-
-
-
-
'idw' :
-
-inverse distance weighting interpolation with Shepard metric
-(ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524,
- https://doi.org/10.1145/800186.810616 ).
-WARNING: The pwscf.xml file must be generated with nosym == .true. .
-WARNING: This method is REALLY simple and provides only a very rough estimate of the band structure.
-
-
-
-
'idw-sphere' :
-
-inverse distance weighting interpolation inside a sphere of given radius.
-WARNING: The pwscf.xml file must be generated with nosym == .true. .
-WARNING: This method is REALLY simple and provides only a very rough estimate of the band structure.
-
-
-
- - - - - - - - - - - -
miller_maxINTEGER
Default: 6 - 
-The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors
-                  (only for method == 'fourier-diff' or 'fourier')
-
- - - - - - - - - - - -
check_periodicityLOGICAL
Default: .FALSE. - 
-If .TRUE. a (time consuming) step is performed, to check whether all the Star functions have
-                  the correct lattice periodicity (only for method == 'fourier-diff' or 'fourier') .
-
-                  For automatically generated Star functions this should never occur by construction, and the program
-                  will stop and exit in case one Star function with wrong periodicity is found (useful for
-                  debugging and program sanity check).
-
-                  If additional user-defined Star vectors are specified (see optional card USER_STARS),
-                  the program will print a WARNING in case one Star function with wrong periodicity is found.
-
- - - - - - - - - - - -
p_metricINTEGER
Default: 2 - 
 The exponent of the distance in the IDW method ( only for method == 'idw' or 'idw-sphere')
-
- - - - - - - - - - - -
scale_sphereINTEGER
Default: 4.0d0 - 
-The search radius for method == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the
-                  minimum distance found between the uniform grid of k-points.
-
-                  If scale_sphere is too small, some k-points of the path might not see enough uniform grid points
-                  to average energies, whereas for large values the method becomes equal to method == 'idw'.
-
- -
- - - -

- Card: ROUGHNESS

- - -
-

Optional card, used only if method == 'fourier-diff', or 'fourier', ignored otherwise! -

-

-This card can be used to change the roughness functional that is minimized
-                 in the method == 'fourier-diff' and 'fourier'.
-                 In case method == 'fourier-diff', or 'fourier' and card ROUGHNESS is not specified the default
-                 roughness will be used with RoughN == 1 and RoughC(1) == 1.0d0.
-

-

Syntax:

-
-ROUGHNESS
-RoughN  
- - - - - - -
 RoughC(1)  RoughC(2)  . . . RoughC(RoughN) 
-
-
-
-

Description of items:

-
- - - - - - - - - - -
RoughNINTEGER
Default: 1 - 
 Number of terms included in the roughness functional
-
- - - - - - - - - - - -
RoughCREAL
Default: 1.0d0 - 
-Coefficients for the terms included in the roughness functional.
-                                They can be explicitely given or 'automatic' can be specified instead of numbers
-                                to use default coefficients.
-
- -
-
- - - -

- Card: USER_STARS

- - -
-

Optional card, used only if method == 'fourier-diff', or 'fourier', ignored otherwise ! -

-

Syntax:

-
-USER_STARS
-NUser  
- - - - - - - - - - - - - - - - -
 vec_x(1)  vec_y(1)  vec_z(1) 
 vec_x(2)  vec_y(2)  vec_z(2) 
 . . .
 vec_x(NUser)  vec_y(NUser)  vec_z(NUser) 
-
-
-
-

Description of items:

-
- - - - - - - - - - -
NUserINTEGER
Default: 0 - 
 Number of supplied additional Star vectors.
-
- - - - - - - -
-vec_x, vec_y, vec_z -REAL
-Additional user-defined Star vectors that are added to the
-automatically generated ones to augment the Star functions
-basis set.
-You might also want to check check_periodicity when providing
-user-defined Star vectors.
-
- -
-
- - - -

- Card: K_POINTS { tpiba_b }

- - -
-IF tpiba_b :
-

Syntax:

-
-K_POINTS tpiba_b
-nks  
- - - - - - - - - - - - - - - - - - - -
 xk_x(1)  xk_y(1)  xk_z(1)  wk(1) 
 xk_x(2)  xk_y(2)  xk_z(2)  wk(2) 
 . . .
 xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks) 
-
-
-
-
-

Description of items:

-
- - - - - - - - - - -
Card's options:tpiba_b
Default: none -
-
-All K_POINTS options other than tpiba_b have been disabled in the interpolation.
-
-
-
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.
-
-
-
- - - - - - - -
nksINTEGER
 Number of supplied special k-points.
-
- - - - - - - -
-xk_x, xk_y, xk_z, wk -REAL
-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
-
- -
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:19 CET 2023. - - - diff --git a/PP/Doc/INPUT_D3HESS.html b/PP/Doc/INPUT_D3HESS.html deleted file mode 100644 index 4fe6bac2f..000000000 --- a/PP/Doc/INPUT_D3HESS.html +++ /dev/null @@ -1,168 +0,0 @@ - - - - - -d3hess.x: input description - - - - - -
-

Input File Description

-

Program: - d3hess.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUT

-
-prefix | outdir | filhess | step -
-
-
-
-

INTRODUCTION

-
-Purpose of d3hess.x:
-  This is a post processing program to compute second derivatives of D3 dispersion in QE.
-
-  The d3hess.x program should be run after an scf or relax calculation.
-  It reads the molecular geometry from the xml file in the outdir and save
-  the second derivatives matrix in a file on the disk.
-  Afterwords, phonon reads the file and add the D3 Hessian matrix to the dynamical matrix with the proper phase (q),
-  to include dispersion effects on vibrational frequencies.
-
-  The workflow is just:
-
-        (1) do an SCF
-        (2) run d3hess
-        (3) run phonon
-
-  Please note that filhess in d3hess input and dftd3_hess in phonon input, if given, should match.
-
-Structure of the input data:
-============================
-
-   &INPUT
-     ...
-   /
-
-
- - - -

Namelist: &INPUT -

- - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prefix of input file produced by pw.x
-(wavefunctions are not needed)
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
filhessCHARACTER
Default: 'prefix.hess' - 
-output file where the D3 hessian matrix is written
-(should match dftd3_hess keyword in phonon calculation)
-
- - - - - - - - - - - -
stepREAL
Default: 1.d-3 - 
 step for numerical differentiation in a.u.
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023. - - - diff --git a/PP/Doc/INPUT_DOS.html b/PP/Doc/INPUT_DOS.html deleted file mode 100644 index f10a5bb0c..000000000 --- a/PP/Doc/INPUT_DOS.html +++ /dev/null @@ -1,296 +0,0 @@ - - - - - -dos.x: input description - - - - - -
-

Input File Description

-

Program: - dos.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&DOS

-
-prefix | outdir | bz_sum | ngauss | degauss | Emin | Emax | DeltaE | fildos -
-

Notes

-
Output
-
Important !
-
-
-
-

INTRODUCTION

-
-Purpose of dos.x:
-    calculates the Density of States (DOS)
-    (separated into up and down components for DSDA)
-
-
-Structure of the input data:
-============================
-
-   &DOS
-     ...
-   /
-
-IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
-
-
- - - -

Namelist: &DOS -

- - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prefix of input file produced by pw.x
-(wavefunctions are not needed)
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
bz_sumCHARACTER
Default: -'smearing' if degauss is given in input; - options read from the xml data file otherwise. -
-
 Keyword selecting  the method for BZ summation. Available options are:
-
-
-
'smearing' :
-
-integration using gaussian smearing. In fact currently
-any string not related to tetrahedra defaults to smearing;
-
-
-
-
'tetrahedra' :
-
-Tetrahedron method, Bloechl's version:
-P.E. Bloechl, PRB 49, 16223 (1994)
-Requires uniform grid of k-points, to be
-automatically generated in pw.x.
-
-
-
-
'tetrahedra_lin' :
-
-Original linear tetrahedron method.
-To be used only as a reference;
-the optimized tetrahedron method is more efficient.
-
-
-
-
'tetrahedra_opt' :
-
-Optimized tetrahedron method:
-see M. Kawamura, PRB 89, 094515 (2014).
-
-
-
- - - - - - - - - - - - - - - -
ngaussINTEGER
Default: 0 -
Status: optional - 
-Type of gaussian broadening:
-
-    =  0  Simple Gaussian (default)
-
-    =  1  Methfessel-Paxton of order 1
-
-    = -1  "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
-
-    =-99  Fermi-Dirac function
-
- - - - - - - -
degaussREAL
-gaussian broadening, Ry (not eV!)
-(see below)
-
- - - - - - - - - - - -
-Emin, EmaxREAL
Default: band extrema - 
-min, max energy (eV) for DOS plot. If unspecified, the
-lower and/or upper band value, plus/minus 3 times the
-value of the gaussian smearing if present, will be used.
-
- - - - - - - -
DeltaEREAL
-energy grid step (eV)
-
- - - - - - - - - - - -
fildosCHARACTER
Default: 'prefix.dos' - 
-output file containing DOS(E)
-
- -
-
-

Notes

 -
-

Output

 - 
-The total DOS (states/eV plotted vs E in eV) is written to file fildos
-
-
-
-

Important !

 - 
-The tetrahedron method is used if
-
-    - the input data file has been produced by pw.x using the option
-      occupations='tetrahedra', AND
-
-    - a value for degauss is not given as input to namelist &dos
-
-
-Gaussian broadening is used in all other cases:
-
-    - if degauss is set to some value in namelist &DOS, that value
-      (and the optional value for ngauss) is used
-
-    - if degauss is NOT set to any value in namelist &DOS, the
-      value of degauss and of ngauss are read from the input data
-      file (they will be the same used in the pw.x calculations)
-
-    - if degauss is NOT set to any value in namelist &DOS, AND
-      there is no value of degauss and of ngauss in the input data
-      file, degauss=DeltaE (in Ry) and ngauss=0 will be used
-
-
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023. - - - diff --git a/PP/Doc/INPUT_OSCDFT_ET.html b/PP/Doc/INPUT_OSCDFT_ET.html deleted file mode 100644 index bf44a662c..000000000 --- a/PP/Doc/INPUT_OSCDFT_ET.html +++ /dev/null @@ -1,206 +0,0 @@ - - - - - -oscdft_et.x: input description - - - - - -
-

Input File Description

-

Program: - oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&OSCDFT_ET_NAMELIST

-
-initial_prefix | final_prefix | initial_dir | final_dir | print_matrix | print_eigvect | print_debug -
-
-
-
-

INTRODUCTION

-
-Input data format: { } = optional, [ ] = it depends, | = or
-
-Purpose of oscdft_et.x:
-This calculates the electronic coupling of an electron transfer process.
-This requires two scf calculations:
-- one calculation has the system constrained to its initial state and,
-- the other calculation has the system constrained to its final state,
-with both calculation using the same atomic positions.
-The transferring electron is constrained to the donor atom in the initial state
-while it is constrained to the acceptor atom in the final state.
-
-Structure of the input data:
-===============================================================================
-
-    &OSCDFT_ET_NAMELIST
-      ...
-    /
-
-
- - - -

Namelist: &OSCDFT_ET_NAMELIST -

- - - - - - - - - - -
initial_prefixCHARACTER
Status: REQUIRED - 
-prefix of the initial pw.x calculation.
-
- - - - - - - - - - - -
final_prefixCHARACTER
Status: REQUIRED - 
-prefix of the final pw.x calculation.
-
- - - - - - - - - - - -
initial_dirCHARACTER
Status: REQUIRED - 
-The directory containing the input data of the initial pw.x calculation,
-i.e. the same as in pw.x.
-
- - - - - - - - - - - -
final_dirCHARACTER
Status: REQUIRED - 
-The directory containing the input data of the final pw.x calculation,
-i.e. the same as in pw.x.
-
- - - - - - - - - - - -
print_matrixLOGICAL
Default: .FALSE. - 
-If .TRUE., prints the occupation matrices.
-
- - - - - - - - - - - -
print_eigvectLOGICAL
Default: .FALSE. - 
-If .TRUE., prints the occupation eigenvectors.
-
- - - - - - - - - - - -
print_debugLOGICAL
Default: .FALSE. - 
-If .TRUE., prints additional debug informations.
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023. - - - diff --git a/PP/Doc/INPUT_OSCDFT_PP.html b/PP/Doc/INPUT_OSCDFT_PP.html deleted file mode 100644 index 54090b435..000000000 --- a/PP/Doc/INPUT_OSCDFT_PP.html +++ /dev/null @@ -1,125 +0,0 @@ - - - - - -oscdft_pp.x: input description - - - - - -
-

Input File Description

-

Program: - oscdft_pp.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&OSCDFT_PP_NAMELIST

-
-prefix | outdir -
-
-
-
-

INTRODUCTION

-
-Input data format: { } = optional, [ ] = it depends, | = or
-
-Purpose of oscdft_pp.x:
-This calculates the occupation numbers, eigenvectors, and matrices as a post-processing
-program. REQUIRES the oscdft.in file in the same working directory as where the
-oscdft_pp.x command is ran.
-
-Structure of the input data:
-===============================================================================
-
-    &OSCDFT_PP_NAMELIST
-      ...
-    /
-
-
- - - -

Namelist: &OSCDFT_PP_NAMELIST -

- - - - - - - - - - -
prefixCHARACTER
Status: REQUIRED - 
-prefix of the pw.x calculation.
-
- - - - - - - - - - - -
outdirCHARACTER
Status: REQUIRED - 
-directory containing the input data, i.e. the same as in pw.x
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023. - - - diff --git a/PP/Doc/INPUT_PP.html b/PP/Doc/INPUT_PP.html deleted file mode 100644 index f0da9ce31..000000000 --- a/PP/Doc/INPUT_PP.html +++ /dev/null @@ -1,914 +0,0 @@ - - - - - -pp.x: input description - - - - - -
-

Input File Description

-

Program: - pp.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUTPP

-
-prefix | outdir | filplot | plot_num | spin_component | spin_component | emin | emax | delta_e | degauss_ldos | use_gauss_ldos | sample_bias | kpoint | kband | lsign | spin_component | emin | emax | spin_component | spin_component | spin_component | spin_component -
-

&PLOT

-
-nfile | filepp | weight | iflag | output_format | fileout | interpolation | e1 | x0 | nx | e1 | e2 | x0 | nx | ny | e1 | e2 | e3 | x0 | nx | ny | nz | radius | nx | ny -
-
-
-
-

INTRODUCTION

-
-Purpose of pp.x: data analysis and plotting.
-
-The code performs two steps:
-
-(1) reads the output produced by pw.x, extracts and calculates
-    the desired quantity/quantities (rho, V, ...)
-
-(2) writes the desired quantity to file in a suitable format for
-    various types of plotting and various plotting programs
-
-The input data of this program is read from standard input
-or from file and has the following format:
-
-NAMELIST &INPUTPP
-   containing the variables for step (1), followed by
-
-NAMELIST &PLOT
-   containing the variables for step (2)
-
-The two steps can be performed independently. In order to perform
-only step (2), leave namelist &INPUTPP blank. In order to perform
-only step (1), do not specify namelist &PLOT
-
-Intermediate results from step 1 can be saved to disk (see
-variable filplot in &INPUTPP) and later read in step 2.
-Since the file with intermediate results is formatted, it
-can be safely transferred to a different machine. This
-also allows plotting of a linear combination (for instance,
-charge differences) by saving two intermediate files and
-combining them (see variables weight and filepp in &PLOT)
-
-All output quantities are in ATOMIC (RYDBERG) UNITS unless
-otherwise explicitly specified.
-All charge densities integrate to the NUMBER of electrons
-not to the total charge.
-All potentials have the dimension of an energy (e*V, not V).
-
-
- - - -

Namelist: &INPUTPP -

- - - - - - -
prefixCHARACTER
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - -
filplotCHARACTER
-file "filplot" contains the quantity selected by plot_num
-(can be saved for further processing)
-
- - - - - - - -
plot_numINTEGER
-Selects what to save in filplot:
-
-   0  = electron (pseudo-)charge density
-
-   1  = total potential V_bare + V_H + V_xc
-
-   2  = local ionic potential V_bare
-
-   3  = local density of states at specific energy or grid of energies
-        (number of states per volume, in bohr^3, per energy unit, in Ry)
-
-   4  = local density of electronic entropy
-
-   5  = STM images
-        Tersoff and Hamann, PRB 31, 805 (1985)
-
-   6  = spin polarization (rho(up)-rho(down))
-
-   7  = contribution of selected wavefunction(s) to the
-        (pseudo-)charge density. For norm-conserving PPs,
-        |psi|^2 (psi=selected wavefunction). Noncollinear case:
-        contribution of the given state to the charge or
-        to the magnetization along the direction indicated
-        by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
-
-   8  = electron localization function (ELF)
-
-   9  = charge density minus superposition of atomic densities
-
-   10 = integrated local density of states (ILDOS)
-        from emin to emax (emin, emax in eV)
-        if emax is not specified, emax=E_fermi
-
-   11 = the V_bare + V_H potential
-
-   12 = the sawtooth electric field potential (if present)
-
-   13 = the noncollinear magnetization.
-
-   17 = all-electron valence charge density
-        can be performed for PAW calculations only
-        requires a very dense real-space grid!
-
-   18 = The exchange and correlation magnetic field in the noncollinear case
-
-   19 = Reduced density gradient
-        ( J. Chem. Theory Comput. 7, 625 (2011), doi:10.1021/ct100641a )
-        Set the isosurface between 0.3 and 0.6 to plot the
-        non-covalent interactions (see also plot_num = 20)
-
-   20 = Product of the electron density (charge) and the second
-        eigenvalue of the electron-density Hessian matrix;
-        used to colorize the RDG plot (plot_num = 19)
-
-   21 = all-electron charge density (valence+core).
-        For PAW calculations only; requires a very dense real-space grid.
-
-   22 = kinetic energy density (for meta-GGA and XDM only)
-
-  123 = DORI: density overlap regions indicator
-        (doi: 10.1021/ct500490b) Implemented by D. Yang & Q.Liu
-
- -
-IF plot_num = 0 or 9 :
-

-Options for total charge (plot_num=0) -or for total minus atomic charge (plot_num=9): -

- - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-0 = total charge (default value),
-1 = spin up charge,
-2 = spin down charge.
-
- -
-ELSEIF plot_num=1 :
-

-Options for total potential (plot_num=1): -

- - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-0 = spin averaged potential (default value),
-1 = spin up potential,
-2 = spin down potential.
-
- -
-ELSEIF plot_num=3 :
-

-Options for LDOS (plot_num=3): -LDOS is plotted on grid [emin, emax] with spacing delta_e. -

- - - - - - - - - - -
eminREAL
Default: e_fermi - 
-lower boundary of energy grid (in eV).
-
-Defaults to Fermi energy.
-
- - - - - - - - - - - -
emaxREAL
Status: OPTIONAL - 
-upper boundary of energy grid (in eV).
-
-Defaults to Fermi energy.
-
- - - - - - - - - - - - - - - -
delta_eREAL
Default: 0.1 -
Status: OPTIONAL - 
-spacing of energy grid (in eV).
-
- - - - - - - - - - - - - - - -
degauss_ldosREAL
Default: degauss (converted to eV) -
Status: OPTIONAL - 
-broadening of energy levels for LDOS (in eV).
-
-Defaults to broadening degauss specified for electronic smearing
-in pw.x calculation.
-
- - - - - - - - - - - - - - - -
use_gauss_ldosLOGICAL
Default: .false. -
Status: OPTIONAL - 
-If .true., gaussian broadening (ngauss=0) is used for LDOS calculation.
-
-Defaults .false., in which case the broadening scheme
-of the pw.x calculation will be used.
-
- -
-ELSEIF plot_num=5 :
-

-Options for STM images (plot_num=5): -

- - - - - - -
sample_biasREAL
-the bias of the sample (Ry) in stm images
-
- -
-ELSEIF plot_num=7 :
-

-Options for |psi|^2 (plot_num=7): -

- - - - - - -
kpoint(i), i=1,2INTEGER
-Unpolarized and noncollinear case:
-        k-point(s) to be plotted
-LSDA:
-        k-point(s) and spin polarization to be plotted
-        (spin-up and spin-down correspond to different k-points!)
-
-To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
-To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
-
- - - - - - - -
kband(i), i=1,2INTEGER
-Band(s) to be plotted.
-
-To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
-To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
-
- - - - - - - -
lsignLOGICAL
-if true and k point is Gamma, plot |psi|^2 sign(psi)
-
- - - - - - - - - - - - - - - -
spin_component(i), i=1,2INTEGER
Default: 0 -
Status: OPTIONAL - 
-Noncollinear case only:
-plot the contribution of the given state(s) to the charge
-or to the magnetization along the direction(s) indicated
-by spin_component:
-        0 = charge (default),
-        1 = x,
-        2 = y,
-        3 = z.
-
-Ignored in unpolarized or LSDA case
-
-To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
-To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
-
- -
-ELSEIF plot_num=10 :
-

-Options for ILDOS (plot_num=10): -

- - - - - - -
eminREAL
-lower energy boundary (in eV)
-
- - - - - - - -
emaxREAL
-upper energy boundary (in eV),
-i.e. compute ILDOS from emin to emax
-
- - - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-for LSDA case only: plot the contribution to ILDOS of
-0 = spin-up + spin-down (default)
-1 = spin-up   only
-2 = spin-down only
-
- -
-ELSEIF plot_num=13 :
-

-Options for noncollinear magnetization (plot_num=13): -

- - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-0 = absolute value (default value)
-1 = x component of the magnetization
-2 = y component of the magnetization
-3 = z component of the magnetization
-
- -
-ELSEIF plot_num=17 :
-

-Options for reconstructed charge density (plot_num=17): -

- - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-0 = total charge (default value),
-1 = spin up charge,
-2 = spin down charge.
-
- -
-ELSEIF plot_num=22 :
-

-Options for kinetic energy density (plot_num=22), -LSDA case only: -

- - - - - - - - - - -
spin_componentINTEGER
Default: 0 - 
-0 = total density (default value),
-1 = spin up density,
-2 = spin down density.
-
- -
-
-
- - - -

Namelist: &PLOT -

- - - - - - - - - - - - - - -
nfileINTEGER
Default: 1 -
Status: OPTIONAL - 
-the number of data files to read
-
- -
- - - - - - - - - - -
filepp(i), i=1,nfileCHARACTER
Default: filepp(1)=filplot - 
-nfile = 1 : file containing the quantity to be plotted
-nfile > 1 : see weight
-
- - - - - - - - - - - -
weight(i), i=1,nfileREAL
Default: weight(1)=1.0 - 
-weighing factors: assuming that rho(i) is the quantity
-read from filepp(i), the quantity that will be plotted is:
-
-weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
-
- - 

-BEWARE: atomic coordinates are read from the first file;
-        if their number is different for different files,
-        the first file must have the largest number of atoms
-

-
- - - - - - -
iflagINTEGER
-0 = 1D plot of the spherical average
-1 = 1D plot
-2 = 2D plot
-3 = 3D plot
-4 = 2D polar plot on a sphere
-
- - - - - - - -
output_formatINTEGER
-(ignored on 1D plot)
-
-0  = format suitable for gnuplot   (1D)
-
-1  = obsolete format no longer supported
-
-2  = format suitable for plotrho   (2D)
-
-3  = format suitable for XCRYSDEN  (2D or user-supplied 3D region)
-
-4  = obsolete format no longer supported
-
-5  = format suitable for XCRYSDEN  (3D, using entire FFT grid)
-
-6  = format as gaussian cube file  (3D)
-     (can be read by many programs)
-
-7  = format suitable for gnuplot   (2D) x, y, f(x,y)
-
- - - - - - - - - - - -
fileoutCHARACTER
Default: standard output - 
-name of the file to which the plot is written
-
- - - - - - - - - - - -
interpolationCHARACTER
Default: 'fourier' -
-
-Type of interpolation:
-
-
-
'fourier'
-
-
-
-
-
'bspline' :
-
 (EXPERIMENTAL)
-
-
-
- -
-IF iflag = 0 or 1 :
-

the following variables are REQUIRED: -

- - - - - - -
e1(i), i=1,3REAL
-3D vector which determines the plotting line (in alat units)
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the line (in alat units)
-
- - - - - - - -
nxINTEGER
-number of points in the line:
-
-rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
-
- -
-ELSEIF iflag = 2 :
-

the following variables are REQUIRED: -

- - - - - - -
-e1(i), - e2(i), - - i=1,3REAL
-3D vectors which determine the plotting plane (in alat units)
-
-BEWARE: e1 and e2 must be orthogonal
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the plane (in alat units)
-
- - - - - - - -
-nx, nyINTEGER
-Number of points in the plane:
-
-rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
-                + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
-
- -
-ELSEIF iflag = 3 :
-

the following variables are OPTIONAL: -

- - - - - - -
-e1(i), - e2(i), - e3(i), - - i=1,3REAL
-3D vectors which determine the plotting parallelepiped
-(if present, must be orthogonal)
-
-e1, e2, and e3 are in alat units !
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the parallelepiped
-
-x0 is in alat units !
-
- - - - - - - -
-nx, ny, nzINTEGER
-Number of points in the parallelepiped:
-
-rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
-                  + e2 * (j-1)/ny
-                  + e3 * (k-1)/nz ),
-             i = 1, nx ; j = 1, ny ; k = 1, nz
-
-- If output_format = 3 (XCRYSDEN), the above variables
-  are used to determine the grid to plot.
-
-- If output_format = 5 (XCRYSDEN), the above variables
-  are ignored, the entire FFT grid is written in the
-  XCRYSDEN format - works for any crystal axis (VERY FAST)
-
-- If e1, e2, e3, x0 are present,
-  and e1, e2, e3 are parallel to xyz
-  and parallel to crystal axis, a subset of the FFT
-  grid that approximately covers the parallelepiped
-  defined by e1, e2, e3, x0, is
-  written - untested, might be obsolete
-
-- Otherwise, the required 3D grid is generated from the
-  Fourier components (may be VERY slow)
-
- -
-ELSEIF iflag = 4 :
-

the following variables are REQUIRED: -

- - - - - - -
radiusREAL
-Radius of the sphere (alat units), centered at (0,0,0)
-
- - - - - - - -
-nx, nyINTEGER
-Number of points in the polar plane:
-
-phi(i)   = 2 pi * (i - 1)/(nx-1), i=1, nx
-theta(j) =   pi * (j - 1)/(ny-1), j=1, ny
-
- -
-
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023. - - - diff --git a/PP/Doc/INPUT_PPACF.html b/PP/Doc/INPUT_PPACF.html deleted file mode 100644 index 0bf996523..000000000 --- a/PP/Doc/INPUT_PPACF.html +++ /dev/null @@ -1,310 +0,0 @@ - - - - - -ppacf.x: input description - - - - - -
-

Input File Description

-

Program: - ppacf.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&PPACF

-
-prefix | outdir | n_lambda | lplot | ltks | lfock | use_ace | code_num | vdW_analysis -
-
-
-
-

INTRODUCTION

-
-Purpose of ppacf.x:
-ACF analysis and print files to track signatures of binding
-(PRB 97, 085115 (2018)).
-
-For an illustration of how to use this code to set hybrid mixing
-value, please refer to JCP 148, 194115 (2018) doi: 10.1063/1.5012870.
-
-The code reads the output produced by pw.x, extracts and calculates
-$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
-$E_{xc,\lambda}$, $T_c^{LDA}$.
-If lfock is set to .True., the code also computes the total Fock
-exchange value.
-
-With flag code_num = 2, the codes can read output produced by VASP.
-
-With flag lplot, the codes also out puts files containing spatial
-variation in most of these quantities.
-
-
-The input data of this program is read from standard input or from file
-and has the following format:
-
-Structure of the input data:
-============================
-
-&PPACF
-...
-/
-
-Intermediate results can be saved to disk (see variable lplot in &PPACF)
-and later read by pp.x.
-Since the file with intermediate results is formatted, it can be safely
-transferred to a different machine. This also allows plotting of a
-linear combination (for instance, energy density differences) by saving
-two intermediate files and combining them (see variables in &PLOT
-from pp.x .)
-
-All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
-explicitly specified.
-
-
- - - -

Namelist: &PPACF -

- - - - - - -
prefixCHARACTER
-prefix of files saved by program pw.x
-prepended to input/output filenames:
-prefix.ecnl, prefix.tcnl, etc.
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the output data from pw.x, i.e. the same as in pw.x
-
- - - - - - - - - - - -
n_lambdaINTEGER
Default: -1 - 
-Number of fragments in coupling-constant scaling curve.
-In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
-
- - - - - - - - - - - -
lplotLOGICAL
Default: -.False. - 
-If .True. print out the spatial distribution of energy density.
-prefix.tclda             the LDA component of kinetic-correlation energy density.
-prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
-prefix.exlda             the LDA component of exchange energy density.
-prefix.eclda             the LDA component of correlation energy density.
-prefix.exgc              the gradient-corrected component of exchange energy density.
-prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
-prefix.vcnl                  If vdW-DF: the non-local correlation-potential variation (at nspin=1).
-prefix.vcnl1,2                 If spin-vdW-DF: spin-reolved non-local correlation-potential variations.
-
- -
-IF lplot=.True. :
-

-Option for plot (lplot=.True.): -

- - - - - - - - - - -
ltksLOGICAL
Default: -.True. - 
-If .True. also print out
-prefix.tks               the Kohn-Sham kinetic energy density.
-                         In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
-                         save the spin-up and spin-down components.
-
- -
-
- - - - - - - - - - -
lfockLOGICAL
Default: -.False. - 
-If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
-
- -
-IF lfock=.True. :
-

-Option for Fock exchange (lfock=.True.): -

- - - - - - - - - - -
use_aceLOGICAL
Default: -.True. - 
-If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
-doi: 10.1021/acs.jctc.6b00092).
-
- -
-
- - - - - - - - - - -
code_numINTEGER
Default: -1 - 
-Select from which code to read output files.
-  1 = Quantum ESPRESSO
-  2 = VASP
-      The codes will read vasprun.xml and CHGCAR from VASP
-      calculations.
-      Please note that in VASP-based analysis:
-      - Core charge is ignored.
-      - The ppacf-from-VASP-read-in only works for VASP
-        calculations done in PBE, revPBE, vdW-DF, vdW-DF2, or vdW-DF-cx
-      - The ppacf-from-VASP-read-in only always uses the full Ecnl kernel
-        for coupling-constant scaling analysis of vdW-DF versions.
-      - Wavefunction based analysis (Fock exchange energy and
-        Kohn-Sham kinetic energy) are not available from VASP
-      - When lplot = .True., the code will also print out
-        charge density in prefix.chg (prefix.chg1 and prefix.chg2
-        save the spin-up and spin-down components in case of
-        spin-polarized calculations), which can be processed by pp.x.
-
- - - - - - - - - - - -
vdW_analysisINTEGER
Default: -o - 
-Select type of vdw kernel table used in ppacf coupling-constant scaling
-analysis of nonlocal-correlations in vdW-DF versions:
-- vdW_analysis = 0: Full Ecnl kenel of vdW-DF method
-- vdW_analysis = 1: The cumulant- or susceptibility-Ecnl kernel component
-- vdW_analysis = 2: The pure-vdW-Ecnl kernel component
-See IOP JCPM (2020) for presentation of the latter two (non-default) options
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023. - - - diff --git a/PP/Doc/INPUT_PPRISM.html b/PP/Doc/INPUT_PPRISM.html deleted file mode 100644 index 55e50a045..000000000 --- a/PP/Doc/INPUT_PPRISM.html +++ /dev/null @@ -1,492 +0,0 @@ - - - - - -pprism.x: input description - - - - - -
-

Input File Description

-

Program: - pprism.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUTPP

-
-prefix | outdir | filplot | lpunch -
-

&PLOT

-
-iflag | output_format | fileout | interpolation | x0 | nx | lebedev | e1 | x0 | nx | e1 | e2 | x0 | nx | ny | e1 | e2 | e3 | x0 | nx | ny | nz | radius | nx | ny -
-
-
-
-

INTRODUCTION

-
-Purpose of pprism.x: data analysis and plotting for 3D-RISM or Laue-RISM.
-
-The code performs two steps:
-
-(1) reads the output file produced by pw.x, extract and calculate
-    solvent's quantities (solvent charge, solvent potential, ...)
-
-(2) writes solvent's quantities to file in a suitable format for
-    various types of plotting and various plotting programs
-
-The input data of this program is read from standard input
-or from file and has the following format:
-
-NAMELIST &INPUTPP
-   containing the variables for step (1), followed by
-
-NAMELIST &PLOT
-   containing the variables for step (2)
-
-The two steps can be performed independently. In order to perform
-only step (2), leave namelist &INPUTPP blank. In order to perform
-only step (1), do not specify namelist &PLOT
-
-Intermediate results from step 1 can be saved to disk (see
-variable filplot in &INPUTPP) and later read in step 2.
-Since the file with intermediate results is formatted, it
-can be safely transferred to a different machine.
-
-All output quantities are in ATOMIC (RYDBERG) UNITS unless
-otherwise explicitly specified.
-
-
- - - -

Namelist: &INPUTPP -

- - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
filplotCHARACTER
Default: "prefix".pprism - 
-file "filplot" contains solvent's quantities
-(can be saved for further processing)
-
- - - - - - - - - - - -
lpunchLOGICAL
Default: .FALSE. - 
-punch solvent's quantities to fileplot, or not
-
- -
- - - -

Namelist: &PLOT -

- - - - - - - - - - -
iflagINTEGER
Status: REQUIRED - 
-0 1D plot of the spherical average
-1 1D plot
-2 2D plot
-3 3D plot
-4 2D polar plot on a sphere
-
- - - - - - - - - - - -
output_formatINTEGER
Status: REQUIRED - 
-(ignored on 1D plot)
-
-0  = format suitable for gnuplot   (1D)
-
-1  = obsolete format no longer supported
-
-2  = format suitable for plotrho   (2D)
-
-3  = format suitable for XCRYSDEN  (2D or user-supplied 3D region)
-
-4  = obsolete format no longer supported
-
-5  = format suitable for XCRYSDEN  (3D, using entire FFT grid)
-
-6  = format as gaussian cube file  (3D)
-     (can be read by many programs)
-
-7  = format suitable for gnuplot   (2D) x, y, f(x,y)
-
- - - - - - - - - - - -
fileoutCHARACTER
Default: "prefix".3drism - 
-name of the file to which the plot is written
-
- - - - - - - - - - - -
interpolationCHARACTER
Default: 'fourier' -
-
-Type of interpolation:
-
-
-
'fourier'
-
-
-
-
-
'bspline' :
-
 (EXPERIMENTAL)
-
-
-
- -
-IF iflag = 0 :
-

the following variables are REQUIRED: -

- - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the line
-(in alat units)
-
- - - - - - - -
nxINTEGER
-number of radial grids
-
- - - - - - - -
lebedevINTEGER
-number of spherical grids of Lebedev quadrature
-(only for interpolation = 'bspline')
-
- -
-ELSEIF iflag = 1 :
-

the following variables are REQUIRED: -

- - - - - - -
e1(i), i=1,3REAL
-3D vector which determines the plotting line
-(in alat units)
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the line (in alat units)
-
- - - - - - - -
nxINTEGER
-number of points in the line:
-
-rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
-
- -
-ELSEIF iflag = 2 :
-

the following variables are REQUIRED: -

- - - - - - -
-e1(i), - e2(i), - - i=1,3REAL
-3D vectors which determine the plotting plane (in alat units)
-
-BEWARE: e1 and e2 must be orthogonal
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the plane (in alat units)
-
- - - - - - - -
-nx, nyINTEGER
-Number of points in the plane:
-
-rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
-           + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
-
- -
-ELSEIF iflag = 3 :
-

the following variables are OPTIONAL: -

- - - - - - -
-e1(i), - e2(i), - e3(i), - - i=1,3REAL
-3D vectors which determine the plotting parallelepiped
-(if present, must be orthogonal)
-
-e1, e2, and e3 are in alat units !
-
- - - - - - - -
x0(i), i=1,3REAL
-3D vector, origin of the parallelepiped
-
-x0 is in alat units !
-
- - - - - - - -
-nx, ny, nzINTEGER
-Number of points in the parallelepiped:
-
-rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
-                 + e2 * (j-1)/ny
-                 + e3 * (k-1)/nz ),
-            i = 1, nx ; j = 1, ny ; k = 1, nz
-
-- If output_format = 3 (XCRYSDEN), the above variables
-  are used to determine the grid to plot.
-
-- If output_format = 5 (XCRYSDEN), the above variables
-  are ignored, the entire FFT grid is written in the
-  XCRYSDEN format - works for any crystal axis (VERY FAST)
-
-- If e1, e2, e3, x0 are present,
-  and e1, e2, e3 are parallel to xyz
-  and parallel to crystal axis, a subset of the FFT
-  grid that approximately covers the parallelepiped
-  defined by e1, e2, e3, x0, is
-  written - untested, might be obsolete
-
-- Otherwise, the required 3D grid is generated from the
-  Fourier components (may be VERY slow)
-
- -
-ELSEIF iflag = 4 :
-

the following variables are REQUIRED: -

- - - - - - -
radiusREAL
-Radius of the sphere (alat units), centered at (0,0,0)
-
- - - - - - - -
-nx, nyINTEGER
-Number of points in the polar plane:
-
-phi(i)   = 2 pi * (i - 1)/(nx-1), i=1, nx
-theta(j) =   pi * (j - 1)/(ny-1), j=1, ny
-
- -
-
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023. - - - diff --git a/PP/Doc/INPUT_PROJWFC.html b/PP/Doc/INPUT_PROJWFC.html deleted file mode 100644 index f4886a44f..000000000 --- a/PP/Doc/INPUT_PROJWFC.html +++ /dev/null @@ -1,546 +0,0 @@ - - - - - -projwfc.x: input description - - - - - -
-

Input File Description

-

Program: - projwfc.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&PROJWFC

-
-prefix | outdir | ngauss | degauss | Emin | Emax | DeltaE | lsym | diag_basis | pawproj | filpdos | filproj | lwrite_overlaps | lbinary_data | kresolveddos | tdosinboxes | n_proj_boxes | irmin | irmax | plotboxes -
-

Notes

-
Format of output files
-
Orbital Order
-
Defining boxes for the Local DOS(E)
-
Important notices
-
-
-
-

INTRODUCTION

-
-Purpose of projwfc.x:
-    projects wavefunctions onto orthogonalized atomic wavefunctions,
-    calculates Lowdin charges, spilling parameter, projected DOS
-    (separated into up and down components for LSDA). Alternatively:
-    computes the local DOS(E) integrated in volumes given in input
-    (see tdosinboxes) or k-resolved DOS (see kresolveddos).
-    Atomic projections are written to file "atomic_proj.xml".
-
-Structure of the input data:
-============================
-
-   &PROJWFC
-     ...
-   /
-
-
- - - -

Namelist: &PROJWFC -

- - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prefix of input file produced by pw.x (wavefunctions are needed)
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
ngaussINTEGER
Default: 0 - 
-Type of gaussian broadening:
-    0 ... Simple Gaussian (default)
-    1 ... Methfessel-Paxton of order 1
-   -1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
-  -99 ... Fermi-Dirac function
-
- - - - - - - - - - - -
degaussREAL
Default: 0.0 - 
 gaussian broadening, Ry (not eV!)
-
- - - - - - - - - - - -
-Emin, EmaxREAL
Default: (band extrema) - 
 min & max energy (eV) for DOS plot
-
- - - - - - - -
DeltaEREAL
 energy grid step (eV)
-
- - - - - - - - - - - -
lsymLOGICAL
Default: .true. - 
-if .true.  the projections are symmetrized,
-           the partial density of states are computed
-if .false. the projections are not symmetrized, the partial
-           DOS can be computed only in the k-resolved case
-
- - - - - - - - - - - -
diag_basisLOGICAL
Default: .false. - 
-if .false. the projections of Kohn-Sham states are
-             done on the orthogonalized atomic orbitals
-             in the global XYZ coordinate frame.
-if .true. the projections of Kohn-Sham states are
-             done on the orthogonalized atomic orbitals
-             that are rotated to the basis in which the
-             atomic occupation matrix is diagonal
-             (i.e. local XYZ coordinate frame).
-
- - - - - - - - - - - -
pawprojLOGICAL
Default: .false. - 
-if .true. use PAW projectors and all-electron PAW basis
-functions to calculate weight factors for the partial
-densities of states. Following Bloechl, PRB 50, 17953 (1994),
-Eq. (4 & 6), the weight factors thus approximate the real
-charge within the augmentation sphere of each atom.
-Only for PAW, not implemented in the noncolinear case.
-
- - - - - - - - - - - -
filpdosCHARACTER
Default: (value of prefix variable) - 
 prefix for output files containing PDOS(E)
-
- - - - - - - - - - - -
filprojCHARACTER
Default: (standard output) - 
-file containing the projections
-
- - - - - - - - - - - -
lwrite_overlapsLOGICAL
Default: .false. - 
-if .true., the overlap matrix of the atomic orbitals
-prior to orthogonalization is written to "atomic_proj.xml".
-Does not work together with parallel diagonalization:
-for parallel runs, use "mpirun -np N projwfc.x -nd 1 ... "
-
- - - - - - - - - - - -
lbinary_dataLOGICAL
Default: .false. - 
-CURRENTLY DISABLED.
-if .true., write atomic projections to a binary file.
-
- - - - - - - - - - - -
kresolveddosLOGICAL
Default: .false. - 
-if .true. the k-resolved DOS is computed: not summed over
-all k-points but written as a function of the k-point index.
-In this case all k-point weights are set to unity
-
- - - - - - - - - - - -
tdosinboxesLOGICAL
Default: .false. - 
-if .true. compute the local DOS integrated in volumes
-
-Volumes are defined as boxes with edges parallel to the unit cell,
-containing the points of the (charge density) FFT grid included within
-irmin and irmax, in the three dimensions:
-
-from irmin(j,n) to irmax(j,n) for j=1,2,3 (n=1,n_proj_boxes).
-
- - - - - - - - - - - -
n_proj_boxesINTEGER
Default: 1 - 
-number of boxes where the local DOS is computed
-
- - - - - - - - - - - -
irmin(i,n_proj_boxes), (i,n_proj_boxes) = (1,1) . . . (3,n_proj_boxes) - INTEGER
Default: 1 for each box - 
-first point of the given box
-
-BEWARE: irmin is a 2D array of the form: irmin(3,n_proj_boxes)
-
- - - - - - - - - - - -
irmax(i,n_proj_boxes), (i,n_proj_boxes) = (1,1) . . . (3,n_proj_boxes) - INTEGER
Default: 0 for each box - 
-last point of the given box;
-( 0 stands for the last point in the FFT grid )
-
-BEWARE: irmax is a 2D array of the form: irmax(3,n_proj_boxes)
-
- - - - - - - - - - - -
plotboxesLOGICAL
Default: .false. - 
-if .true., the boxes are written in output as xsf files with
-3D datagrids, valued 1.0 inside the box volume and 0 outside
-(visualize them as isosurfaces with isovalue 0.5)
-
- -
-
-

Notes

 -
-

Format of output files

 - 
-Projections are written to standard output, and also to file
-filproj if given as input.
-
-The total DOS and the sum of projected DOS are written to file
-"filpdos".pdos_tot.
-
-* The format for the collinear, spin-unpolarized case and the
-  non-collinear, spin-orbit case is:
-      E DOS(E) PDOS(E)
-      ...
-
-* The format for the collinear, spin-polarized case is:
-      E DOSup(E) DOSdw(E)  PDOSup(E) PDOSdw(E)
-      ...
-
-* The format for the non-collinear, non spin-orbit case is:
-      E DOS(E) PDOSup(E) PDOSdw(E)
-      ...
-
-In the collinear case and the non-collinear, non spin-orbit case
-projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
-where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
-(one file per atomic wavefunction found in the pseudopotential file)
-
-* The format for the collinear, spin-unpolarized case is:
-      E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
-      ...
-  where LDOS = \sum m=1,2l+1 PDOS_m(E)
-  and PDOS_m(E) = projected DOS on atomic wfc with component m
-
-* The format for the collinear, spin-polarized case and the
-  non-collinear, non spin-orbit case is as above with
-  two components for both  LDOS(E) and PDOS_m(E)
-
-In the non-collinear, spin-orbit case (i.e. if there is at least one
-fully relativistic pseudopotential) wavefunctions are projected
-onto eigenstates of the total angular-momentum.
-Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
-where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
-and j is the value of the total angular momentum.
-In this case the format is:
-    E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
-    ...
-
-If kresolveddos=.true., the k-point index is prepended
-to the formats above, e.g. (collinear, spin-unpolarized case)
-    ik E DOS(E) PDOS(E)
-
-All DOS(E) are in states/eV plotted vs E in eV
-
-
-
-

Orbital Order

 - 
-Order of m-components for each l in the output:
-
-    1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
-
-where phi is the azimuthal angle: x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
-This is determined in file upflib/ylmr2.f90 that calculates spherical harmonics.
-
-for l=1:
-  1 pz     (m=0)
-  2 px     (real combination of m=+/-1 with cosine)
-  3 py     (real combination of m=+/-1 with sine)
-
-for l=2:
-  1 dz2    (m=0)
-  2 dzx    (real combination of m=+/-1 with cosine)
-  3 dzy    (real combination of m=+/-1 with sine)
-  4 dx2-y2 (real combination of m=+/-2 with cosine)
-  5 dxy    (real combination of m=+/-2 with sine)
-
-
-
-

Defining boxes for the Local DOS(E)

 - 
-Boxes are specified using the variables irmin and irmax:
-
-FFT grid points are included from irmin(j,n) to irmax(j,n)
-for j=1,2,3 and n=1,...,n_proj_boxes
-
-irmin and irmax range from 1 to nr1 or nr2 or nr3
-
-Values larger than nr1/2/3 or smaller than 1 are folded
-to the unit cell.
-
-If irmax<irmin FFT grid points are included from 1 to irmax
-and from irmin to nr1/2/3.
-
-
-
-

Important notices

 - 
-The tetrahedron method is used if
-
-    - the input data file has been produced by pw.x using the option
-      occupations='tetrahedra', AND
-
-    - a value for degauss is not given as input to namelist &projwfc
-
-* Gaussian broadening is used in all other cases:
-
-    - if degauss is set to some value in namelist &PROJWFC, that value
-      (and the optional value for ngauss) is used
-
-    - if degauss is NOT set to any value in namelist &PROJWFC, the
-      value of degauss and of ngauss are read from the input data
-      file (they will be the same used in the pw.x calculations)
-
-    - if degauss is NOT set to any value in namelist &PROJWFC, AND
-      there is no value of degauss and of ngauss in the input data
-      file, degauss=DeltaE (in Ry) and ngauss=0 will be used
-
-
-Obsolete variables, ignored:
-    io_choice
-    smoothing
-
-
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:22 CET 2023. - - - diff --git a/PP/Doc/INPUT_bgw2pw.html b/PP/Doc/INPUT_bgw2pw.html deleted file mode 100644 index 36966bdac..000000000 --- a/PP/Doc/INPUT_bgw2pw.html +++ /dev/null @@ -1,229 +0,0 @@ - - - - - -bgw2pw.x: input description - - - - - -
-

Input File Description

-

Program: - bgw2pw.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUT_BGW2PW

-
-prefix | outdir | real_or_complex | wfng_flag | wfng_file | wfng_nband | rhog_flag | rhog_file -
-
-
-
-

INTRODUCTION

-
-Purpose of bgw2pw.x:
-   Converts BerkeleyGW WFN and RHO files to the format of pw.x.
-   NO LONGER WORKING AFTER v.6.3.
-   This can be useful, for example, if you generate the plane waves
-   on top of the valence bands and want to diagonalize them in pw.x.
-   Look at the documentation for SAPO code in BerkeleyGW for more information.
-
-bgw2pw.x reads common parameters from file prefix.save/data-file.xml and
-writes files prefix.save/charge-density.dat (charge density in R-space),
-prefix.save/gvectors.dat (G-vectors for charge density and potential),
-prefix.save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
-prefix.save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
-prefix.save/K$n/gkvectors.dat (G-vectors for nth k-point).
-
-bgw2pw.x doesn't modify file prefix.save/data-file.xml so make changes to this
-file manually (for example, you will need to change the number of bands if you
-are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).
-
-Structure of the input data:
-============================
-
-   &INPUT_BGW2PW
-     ...
-   /
-
-
- - - -

Namelist: &INPUT_BGW2PW -

- - - - - - - - - - -
prefixSTRING
Status: MANDATORY - 
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirSTRING
Default: './' - 
-the scratch directory where the massive data-files are written
-
- - - - - - - - - - - -
real_or_complexINTEGER
Default: 2 - 
-1 | 2
-1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
-time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
-without inversion symmetry and time-reversal symmetry)
-
- - - - - - - - - - - -
wfng_flagLOGICAL
Default: .FALSE. - 
-read wavefunctions in G-space from BerkeleyGW WFN file
-
- - - - - - - - - - - -
wfng_fileSTRING
Default: 'WFN' - 
-name of BerkeleyGW WFN input file. Not used if wfng_flag = .FALSE.
-
- - - - - - - - - - - -
wfng_nbandINTEGER
Default: 0 - 
-number of bands to write (0 = all). Not used if wfng_flag = .FALSE.
-
- - - - - - - - - - - -
rhog_flagLOGICAL
Default: .FALSE. - 
-read charge density in G-space from BerkeleyGW RHO file
-
- - - - - - - - - - - -
rhog_fileSTRING
Default: 'RHO' - 
-name of BerkeleyGW RHO input file. Not used if rhog_flag = .FALSE.
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:19 CET 2023. - - - diff --git a/PP/Doc/INPUT_molecularpdos.html b/PP/Doc/INPUT_molecularpdos.html deleted file mode 100644 index 9445a9618..000000000 --- a/PP/Doc/INPUT_molecularpdos.html +++ /dev/null @@ -1,390 +0,0 @@ - - - - - -molecularpdos.x: input description - - - - - -
-

Input File Description

-

Program: - molecularpdos.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUTMOPDOS

-
-xmlfile_full | xmlfile_part | i_atmwfc_beg_full | i_atmwfc_end_full | i_atmwfc_beg_part | i_atmwfc_end_part | i_bnd_beg_full | i_bnd_end_full | i_bnd_beg_part | i_bnd_end_part | fileout | ngauss | degauss | Emin | Emax | DeltaE | kresolveddos -
-

Notes

-
Format of output files
-
Important notices
-
-
-
-

INTRODUCTION

-
-Purpose of molecularpdos.x:
-    Takes the projections onto orthogonalized atomic wavefunctions
-    as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
-    to build an LCAO-like representation of the eigenvalues of a system
-    "full" and "part" of it (each should provide its own atomic_proj.xml file).
-    Then the eigenvectors of the full system are projected onto the ones
-    of the part. For example, to decompose the PDOS of an adsorbed molecule
-    into its molecular orbital, as determined by a gas-phase calculation.
-
-Reference:
-    An explanation of the keywords and the implementation
-    is provided in Scientific Reports | 6:24603 (2016)
-    DOI: 10.1038/srep24603 (Supp. Info).
-
-
-Structure of the input data:
-============================
-
-   &INPUTMOPDOS
-     ...
-   /
-
-
- - - -

Namelist: &INPUTMOPDOS -

- - - - - - -
-xmlfile_full, xmlfile_partCHARACTER
-xml files with atomic projections (produced by projwfc.x)
-for the full system and its molecular part
-
- - - - - - - - - - - -
i_atmwfc_beg_fullINTEGER
Default: 1 - 
-first atomic wavefunction of the full system
-considered for the projection
-
- - - - - - - - - - - -
i_atmwfc_end_fullINTEGER
Default: 0, i.e., all atomic wavefunctions - 
-last atomic wavefunction of the full system
-considered for the projection
-
- - - - - - - - - - - -
i_atmwfc_beg_partINTEGER
Default: 1 - 
-first atomic wavefunction of the molecular part
-considered for the projection
-
- - - - - - - - - - - -
i_atmwfc_end_partINTEGER
Default: 0, i.e., all atomic wavefunctions - 
-first atomic wavefunction of the molecular part
-considered for the projection
-
- - - - - - - - - - - -
i_bnd_beg_fullINTEGER
Default: 1 - 
-first eigenstate of the full system to be taken
-into account for the projection
-
- - - - - - - - - - - -
i_bnd_end_fullINTEGER
Default: 0, i.e., all eigenstates - 
-last eigenstate of the full system to be taken
-into account for the projection
-
- - - - - - - - - - - -
i_bnd_beg_partINTEGER
Default: 1 - 
-first eigenstate of the molecular part to be taken
-into account for the projection
-
- - - - - - - - - - - -
i_bnd_end_partINTEGER
Default: 0, i.e., all eigenstates - 
-last eigenstate of the molecular part to be taken
-into account for the projection
-
- - - - - - - - - - - -
fileoutCHARACTER
Default: 'molecularpdos' - 
 prefix for output files containing molecular PDOS(E)
-
- - - - - - - - - - - -
ngaussINTEGER
Default: 0 - 
-Type of gaussian broadening:
-    0 ... Simple Gaussian (default)
-    1 ... Methfessel-Paxton of order 1
-   -1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
-  -99 ... Fermi-Dirac function
-
- - - - - - - - - - - -
degaussREAL
Default: 0.0 - 
 gaussian broadening, Ry (not eV!)
-
- - - - - - - - - - - -
-Emin, EmaxREAL
Default: (band extrema) - 
 min & max energy (eV) for DOS plot
-
- - - - - - - - - - - -
DeltaEREAL
Default: 0.01 - 
 energy grid step (eV)
-
- - - - - - - - - - - -
kresolveddosLOGICAL
Default: .false. - 
-if .true. the k-resolved DOS is computed: not summed over
-all k-points but written as a function of the k-point index.
-In this case all k-point weights are set to unity
-
- -
-
-

Notes

 -
-

Format of output files

 - 
-Projections are written to standard output.
-
-The molecular projected DOS is written to the file "fileout".mopdos.
-
-* The format for the spin-unpolarized case is:
-      index_of_molecular_orbital E MOPDOS(E)
-      ...
-
-* The format for the collinear, spin-polarized case is:
-      index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
-      ...
-
-The file "fileout".mopdos_tot contains the sum
-over the molecular orbitals.
-
-* The format for the spin-unpolarized case is:
-      E MOPDOS(E)
-      ...
-
-* The format for the collinear, spin-polarized case is:
-      E MOPDOSup(E) MOPDOSdw(E)
-      ...
-
-All DOS(E) are in states/eV plotted vs E in eV
-
-
-
-

Important notices

 - 
-* The atomic wavefunctions identified by the ranges
-  i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
-  i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
-  should correspond to the same atomic states. See the
-  header of the output of projwfc.x for more information.
-
-* If using k-points, the same unit cell and the same
-  k-points should be used in computing the molecular part,
-  unless you really know what you are doing.
-
-* The tetrahedron method is presently not implemented.
-
-* Gaussian broadening is used in all cases
-  (with ngauss and degauss values from input).
-
-
-
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023. - - - diff --git a/PP/Doc/INPUT_pw2bgw.html b/PP/Doc/INPUT_pw2bgw.html deleted file mode 100644 index e662a5fec..000000000 --- a/PP/Doc/INPUT_pw2bgw.html +++ /dev/null @@ -1,711 +0,0 @@ - - - - - -pw2bgw.x: input description - - - - - -
-

Input File Description

-

Program: - pw2bgw.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUT_PW2BGW

-
-prefix | outdir | real_or_complex | symm_type | wfng_flag | wfng_file | wfng_kgrid | wfng_nk1 | wfng_nk2 | wfng_nk3 | wfng_dk1 | wfng_dk2 | wfng_dk3 | wfng_occupation | wfng_nvmin | wfng_nvmax | rhog_flag | rhog_file | rhog_nvmin | rhog_nvmax | vxcg_flag | vxcg_file | vxc0_flag | vxc0_file | vxc_flag | vxc_file | vxc_integral | vxc_diag_nmin | vxc_diag_nmax | vxc_offdiag_nmin | vxc_offdiag_nmax | vxc_zero_rho_core | vscg_flag | vscg_file | vkbg_flag | vkbg_file -
-
-
-
-

INTRODUCTION

-
-Purpose of pw2bgw.x:
-   Converts the output files produced by pw.x to the input files for BerkeleyGW.
-
-You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
-
-You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
-Use "K_POINTS { tpiba | automatic | crystal }" even for the
-Gamma-point calculation.
-
-It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
-and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
-package (see BerkeleyGW documentation for details).
-
-You can also run a pw.x "nscf" calculation instead of "bands", but in this
-case pw.x may generate more k-points than provided in the input file of pw.x.
-If this is the case for your calculation you will get errors in BerkeleyGW.
-
-Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
-the input files for pw.x and pw2bgw.x are distributed together with the
-BerkeleyGW package.
-
-Structure of the input data:
-============================
-
-   &INPUT_PW2BGW
-     ...
-   /
-
-
- - - -

Namelist: &INPUT_PW2BGW -

- - - - - - - - - - -
prefixSTRING
Status: MANDATORY - 
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirSTRING
Default: './' - 
-the scratch directory where the massive data-files are written
-
- - - - - - - - - - - -
real_or_complexINTEGER
Default: 2 - 
-1 | 2
-1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
-time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
-without inversion symmetry and time-reversal symmetry)
-
- - - - - - - - - - - -
symm_typeSTRING
Default: 'cubic' -
-
-Options are:
-
-
-
'cubic'
-
-
-
-
-
'hexagonal'
-
-
-
-
-type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230
-and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a
-pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
-used (except in SAPO code in BerkeleyGW). You can use the default value for
-all systems. Don't set to different values in different files for the same
-system or you will get errors in BerkeleyGW.
-
-
- - - - - - - - - - - -
wfng_flagLOGICAL
Default: .FALSE. - 
-write wavefunctions in G-space to BerkeleyGW WFN file
-
- - - - - - - - - - - -
wfng_fileSTRING
Default: 'WFN' - 
-name of BerkeleyGW WFN output file. Not used if wfng_flag = .FALSE.
-
- - - - - - - - - - - -
wfng_kgridLOGICAL
Default: .FALSE. - 
-overwrite k-grid parameters in BerkeleyGW WFN file.
-If pw.x input file contains an explicit list of k-points,
-the k-grid parameters in the output of pw.x will be set to zero.
-Since sigma and absorption in BerkeleyGW both need to know the
-k-grid dimensions, we patch these parameters into BerkeleyGW WFN file
-
- - - - - - - - - - - -
wfng_nk1INTEGER
Default: 0 - 
-number of k-points along b_1 reciprocal lattice vector.
-Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_nk2INTEGER
Default: 0 - 
-number of k-points along b_2 reciprocal lattice vector.
-Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_nk3INTEGER
Default: 0 - 
-number of k-points along b_3 reciprocal lattice vector.
-Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_dk1REAL
Default: 0.0 - 
-k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
-along b_1 reciprocal lattice vector. Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_dk2REAL
Default: 0.0 - 
-k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
-along b_2 reciprocal lattice vector. Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_dk3REAL
Default: 0.0 - 
-k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
-along b_3 reciprocal lattice vector. Not used if wfng_kgrid = .FALSE.
-
- - - - - - - - - - - -
wfng_occupationLOGICAL
Default: .FALSE. - 
-overwrite occupations in BerkeleyGW WFN file
-
- - - - - - - - - - - -
wfng_nvminINTEGER
Default: 0 - 
-index of the lowest occupied band (normally = 1).
-Not used if wfng_occupation = .FALSE.
-
- - - - - - - - - - - -
wfng_nvmaxINTEGER
Default: 0 - 
-index of the highest occupied band (normally = number of occupied bands).
-Not used if wfng_occupation = .FALSE.
-
- - - - - - - - - - - -
rhog_flagLOGICAL
Default: .FALSE. - 
-write charge density in G-space to BerkeleyGW RHO file.
-Only used for the GPP model in sigma code in BerkeleyGW
-
- - - - - - - - - - - -
rhog_fileSTRING
Default: 'RHO' - 
-name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
-code in BerkeleyGW. Not used if rhog_flag = .FALSE.
-
- - - - - - - - - - - -
rhog_nvminINTEGER
Default: 0 - 
-index of the lowest band used for calculation of charge density. This is
-needed if one wants to exclude semicore states from charge density used
-for the GPP model in sigma code in BerkeleyGW. Make sure to include the
-same k-points as in scf calculation. Self-consistent charge density is
-used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if rhog_flag = .FALSE.
-BEWARE: this feature is highly experimental and may not work at all in
-parallel, with pools, with spins, etc.
-
- - - - - - - - - - - -
rhog_nvmaxINTEGER
Default: 0 - 
-index of the highest band used for calculation of charge density. See
-description of rhog_nvmin for more details
-
- - - - - - - - - - - -
vxcg_flagLOGICAL
Default: .FALSE. - 
-write local part of exchange-correlation potential in G-space to
-BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
-recommended to use vxc_flag instead
-
- - - - - - - - - - - -
vxcg_fileSTRING
Default: 'VXC' - 
-name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
-it is recommended to use vxc_flag instead. Not used if vxcg_flag = .FALSE.
-
- - - - - - - - - - - -
vxc0_flagLOGICAL
Default: .FALSE. - 
-write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
-
- - - - - - - - - - - -
vxc0_fileSTRING
Default: 'vxc0.dat' - 
-name of output text file for Vxc(G = 0). Only for testing, not required for
-BerkeleyGW. Not used if vxc0_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_flagLOGICAL
Default: .FALSE. - 
-write matrix elements of exchange-correlation potential to text file.
-Only used in sigma code in BerkeleyGW
-
- - - - - - - - - - - -
vxc_fileSTRING
Default: 'vxc.dat' - 
-name of output text file for Vxc matrix elements. Only used in sigma code
-in BerkeleyGW. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_integralSTRING
Default: 'g' - 
-'g' | 'r'
-'g' to compute matrix elements of exchange-correlation potential in G-space.
-'r' to compute matrix elements of the local part of exchange-correlation
-potential in R-space. It is recommended to use 'g'. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_diag_nminINTEGER
Default: 0 - 
-minimum band index for diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_diag_nmaxINTEGER
Default: 0 - 
-maximum band index for diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_offdiag_nminINTEGER
Default: 0 - 
-minimum band index for off-diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_offdiag_nmaxINTEGER
Default: 0 - 
-maximum band index for off-diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
-
- - - - - - - - - - - -
vxc_zero_rho_coreLOGICAL
Default: .TRUE. - 
-set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
-exchange-correlation potential. This flag has no effect for pseudopotentials
-without NLCC.
-BEWARE: setting vxc_zero_rho_core to .FALSE. will produce
-incorrect results. This functionality is only included for testing purposes
-and is not meant to be used in a production environment
-
- - - - - - - - - - - -
vscg_flagLOGICAL
Default: .FALSE. - 
-write local part of self-consistent potential in G-space to
-BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
-
- - - - - - - - - - - -
vscg_fileSTRING
Default: 'VSC' - 
-name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
-Not used if vscg_flag = .FALSE.
-
- - - - - - - - - - - -
vkbg_flagLOGICAL
Default: .FALSE. - 
-write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
-Only used in SAPO code in BerkeleyGW
-
- - - - - - - - - - - -
vkbg_fileSTRING
Default: 'VKB' - 
-name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
-Not used if vkbg_flag = .FALSE.
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:22 CET 2023. - - - diff --git a/PP/Doc/INPUT_pw2gw.html b/PP/Doc/INPUT_pw2gw.html deleted file mode 100644 index 38eb4624b..000000000 --- a/PP/Doc/INPUT_pw2gw.html +++ /dev/null @@ -1,239 +0,0 @@ - - - - - -pw2gw.x: input description - - - - - -
-

Input File Description

-

Program: - pw2gw.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUTPP

-
-prefix | outdir | what | qplda | vxcdiag | vkb | Emin | Emax | DeltaE -
-
-
-
-

INTRODUCTION

-
-Purpose of pw2gw.x:
-   Optical properties in single-particle approach (Fermi Golden Rule).
-   Interface with GW and excitonic codes.
-
-   The code computes and writes ("matrixelements" file) the optical matrix elemenents in the
-   dipole approximation.
-
-   The code computes the imaginary part of the dielectric tensor xx, yy and zz ("epsX.dat", "epsY.dat",
-   "epsZ.dat") and the average ("epsTOT.dat")
-
-Structure of the input data:
-============================
-
-   &INPUTPP
-     ...
-   /
-
-
- - - -

Namelist: &INPUTPP -

- - - - - - - - - - -
prefixSTRING
Status: MANDATORY - 
-the first part of the name of all the file written by the code
-should be equal to the value given in the main calculations.
-
- - - - - - - - - - - -
outdirSTRING
Default: "./" - 
-the scratch directory where the massive data-files are written
-
- - - - - - - - - - - -
whatSTRING
Default: "gw" - 
-"gw" : Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
-and imaginary part of the dielectric function.
-
-"gmaps": write g-maps for each processor in a file "fort.'100 + processor number'"
-
- - - - - - - - - - - -
qpldaLOGICAL
Default: .FALSE. - 
-if .TRUE. write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
-
- - - - - - - - - - - -
vxcdiagLOGICAL
Default: .FALSE. - 
-if .TRUE. calculates the expectation value of the exchange and correlation potential
-on all the Kohn-Sham states and write it into the "vxcdiag.dat" file.
-
- - - - - - - - - - - -
vkbLOGICAL
Default: .FALSE. - 
-    if .TRUE. use Kleyman-Bylander projectors to write additional informatio into fort.15 file
-(Still in development)
-
- - - - - - - - - - - -
EminREAL
Default: 0.0 - 
-Starting photon energy for which the dielectric function is calculated (in eV)
-
- - - - - - - - - - - -
EmaxREAL
Default: 30.0 - 
-Highest photon energy for which the dielectric function is calculated (in eV)
-
- - - - - - - - - - - -
DeltaEREAL
Default: 0.05 - 
-Energy step with which the dielectric function is calculated (in eV)
-
- -
-
- - This file has been created by helpdoc utility on Fri Dec 15 09:55:22 CET 2023. - - - diff --git a/PP/Doc/INPUT_pw2wannier90.html b/PP/Doc/INPUT_pw2wannier90.html deleted file mode 100644 index 57b1dcac7..000000000 --- a/PP/Doc/INPUT_pw2wannier90.html +++ /dev/null @@ -1,637 +0,0 @@ - - - - - -pw2wannier90.x: input description - - - - - -
-

Input File Description

-

Program: - pw2wannier90.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&INPUTPP

-
-prefix | outdir | seedname | spin_component | wan_mode | write_unk | reduce_unk | reduce_unk_factor | wvfn_formatted | write_amn | scdm_proj | scdm_entanglement | scdm_mu | scdm_sigma | atom_proj | atom_proj_exclude | atom_proj_ext | atom_proj_dir | atom_proj_ortho | write_mmn | write_spn | spn_formatted | write_uHu | uHu_formatted | write_uIu | uIu_formatted | write_sHu | sHu_formatted | write_sIu | sIu_formatted | write_unkg | irr_bz | write_dmn | read_sym -
-
-
-
-

INTRODUCTION

-
-Purpose of pw2wannier90.x:
-   Interface with wannier90 code to construct maximally localized Wannier functions.
-
-   The code reads the nnkp file which is generated by the wannier90.x postprocessing run,
-   (wannier90.x -pp seedname). Then, it computes and writes initial projection,
-   overlap matrices, energy eigenvalues, and several other quantities that are used by
-   the wannier90 code.
-
-Structure of the input data:
-============================
-
-   &INPUTPP
-     ...
-   /
-
-
- - - -

Namelist: &INPUTPP -

- - - - - - -
prefixCHARACTER
-prefix of files saved by program pw.x
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-directory containing the input data, i.e. the same as in pw.x
-
- - - - - - - - - - - -
seednameSTRING
Default: 'wannier' - 
-Seedname for the wannier90 calculation.
-
- - - - - - - - - - - -
spin_componentSTRING
Default: 'none' - 
-Spin component.
-'up': spin up for collinear spin calculation
-'down': spin down for collinear spin calculation
-'none': for no-spin or non-collinear calculation
-
- - - - - - - - - - - -
wan_modeSTRING
Default: 'standalone' - 
-'standalone': for standalone execution of wannier90
-'library': for wannier90 library mode
-
- - - - - - - - - - - -
write_unkLOGICAL
Default: .FALSE. - 
-if .TRUE. write the periodic part of the Bloch functions in real space for plotting
-the Wannier functions in wannier90.
-
- - - - - - - - - - - -
reduce_unkLOGICAL
Default: .FALSE. - 
-if .TRUE. reduce file-size (and resolution) of the real-space Bloch functions
-by a factor of reduce_unk_factor along each direction.
-Only relevant if write_unk = .true.
-
- - - - - - - - - - - -
reduce_unk_factorINTEGER
Default: 1 if reduce_unk = .FALSE., 2 if reduce_unk = .TRUE. - 
-The reduction factor per direction for reduce_unk. Default 2 means a reduction
-of 2x2x2 = 8 of the total number of grid points.
-Only relevant if write_unk = .true.
-
- - - - - - - - - - - -
wvfn_formattedLOGICAL
Default: .FALSE. - 
-if .TRUE. write the wavefunctions in Fortran formatted form.
-Only relevant if write_unk = .true.
-
- - - - - - - - - - - -
write_amnLOGICAL
Default: .TRUE. - 
-Set to .false. if A(k) is not required.
-
- - - - - - - - - - - -
scdm_projLOGICAL
Default: .FALSE. - 
-Set to .true. to compute amn using the SCDM projection.
-
- - - - - - - - - - - -
scdm_entanglementSTRING
Default: 'isolated' - 
-'isolated': use SCDM for isolated bands.
-'erfc': use erfc function as the SCDM occupation for entanglement bands.
-'gaussian': use gaussian function as the SCDM occupation for entanglement bands.
-
- - - - - - - -
scdm_muREAL
-Set to the chemical potential for the SCDM occupation.
-Only relevant if scdm_entanglement = 'erfc' or 'gaussian'.
-
- - - - - - - -
scdm_sigmaREAL
-Set to the smearing for the SCDM occupation.
-Only relevant if scdm_entanglement = 'erfc' or 'gaussian'.
-
- - - - - - - - - - - -
atom_projLOGICAL
Default: .FALSE. - 
-Set to .true. to compute amn using the pseudo-atomic wavefunctions
-from pseudopotentials as the initial projection.
-
- - - - - - - - - - - -
atom_proj_exclude(i), i=1,n_exclude_projINTEGER
Default: empty - 
-Set to the index of the pseudo-atomic wavefunctions to be excluded
-from the initial projection. This is useful for excluding the
-semicore states from the initial projection.
-Only relevant if atom_proj = .true.
-
- - - - - - - - - - - -
atom_proj_extLOGICAL
Default: .FALSE. - 
-Set to .true. to use the external pseudo-atomic wavefunctions
-from the files stored in atom_proj_dir as the initial projection.
-Only relevant if atom_proj = .true.
-
- - - - - - - -
atom_proj_dirCHARACTER
-Set to the directory containing the external pseudo-atomic wavefunctions.
-The file names should be of the form SPECIES.dat, where SPECIES is the
-species name of the atom.
-For more details, see the wannier90 user guide and examples.
-Only relevant if atom_proj_ext = .true.
-
- - - - - - - - - - - -
atom_proj_orthoLOGICAL
Default: .TRUE. - 
-Set to .true. to orthonormalize the pseudo-atomic wavefunctions
-before computing the inner product between Bloch states and
-the pseudo-atomic wavefunctions.
-It is recommended to keep this to .true., set it to .false. only
-if you know what you are doing.
-Only relevant if atom_proj = .true.
-
- - - - - - - - - - - -
write_mmnLOGICAL
Default: .TRUE. - 
-Set to .false. if M(k,b) is not required.
-
- - - - - - - - - - - -
write_spnLOGICAL
Default: .FALSE. - 
-Set to .true. to write out the matrix elements of spin operator
-S between Bloch states (non-collinear spin calculation only).
-
- - - - - - - - - - - -
spn_formattedLOGICAL
Default: .FALSE. - 
-Set to .true. to write spn data as a formatted file.
-Only relevant if write_spn = .true.
-
- - - - - - - - - - - -
write_uHuLOGICAL
Default: .FALSE. - 
-Set to .true. to write out the matrix elements of
-< unk+b1 | Hk | umk+b2 >.
-
- - - - - - - - - - - -
uHu_formattedLOGICAL
Default: .FALSE. - 
-Set to .true. to write uHu data as a Fortran formatted file.
-Only relevant if write_uHu = .true.
-
- - - - - - - - - - - -
write_uIuLOGICAL
Default: .FALSE. - 
-Set to .true. to write out the matrix elements of
-< unk+b1 | umk+b2 >.
-
- - - - - - - - - - - -
uIu_formattedLOGICAL
Default: .FALSE. - 
-Set to .true. to write uIu data as a Fortran formatted file.
-Only relevant if write_uIu = .true.
-
- - - - - - - - - - - -
write_sHuLOGICAL
Default: .FALSE. - 
-Set to .true. to write out the matrix elements of
-< unk | s H | umk+b >, which is used in the Ryoo's method
-to compute spin Hall conductivity. For more details, see the
-wannier90 user guide and examples.
-
- - - - - - - - - - - -
sHu_formattedLOGICAL
Default: .FALSE. - 
-Set to .true. to write sHu data as a Fortran formatted file.
-Only relevant if write_sHu = .true.
-
- - - - - - - - - - - -
write_sIuLOGICAL
Default: .FALSE. - 
-Set to .true. to write out the matrix elements of
-< unk | s | umk+b >, which is used in the Ryoo's method
-to compute spin Hall conductivity. For more details, see the
-wannier90 user guide and examples.
-
- - - - - - - - - - - -
sIu_formattedLOGICAL
Default: .FALSE. - 
-Set to .true. to write sIu data as a Fortran formatted file.
-Only relevant if write_sIu = .true.
-
- - - - - - - - - - - -
write_unkgLOGICAL
Default: .FALSE. - 
-Set to .true. to write the first few Fourier components of the
-periodic parts of the Bloch functions.
-
- - - - - - - - - - - -
irr_bzLOGICAL
Default: .FALSE. - 
-Set to .true. to use irreducible BZ for computing amn/mmn/eig
-files. To differentiate from the standard full BZ case, the
-files will use the extension names iamn/immn/ieig, respectively.
-For more details, see the wannier90 user guide and examples.
-
- - - - - - - - - - - -
write_dmnLOGICAL
Default: .FALSE. - 
-Set to .true. to construct symmetry-adapted Wannier functions.
-
- - - - - - - - - - - -
read_symLOGICAL
Default: .FALSE. - 
-Set to .true. to customize symmetry operations to be used in symmetry-adapted mode.
-When read_sym = .true., an additional input seedname.sym is required.
-Only relevant if write_dmn = .true.
-
- -
-
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z|8|5(J~?O|F88kYe3!Gl_T>1AnWb4ua(Wq|$FR7#tW;97SV^fkPcWJtEhIqLud8DK zT|GirkK`x%&x)9Z;OQe_JzbG5IB(E_$H$)ec#(FQaoe=ZQy$#6N{lAFy%-)nBVs`z zLDB|g#+&EAkG6LP=OP7*>as*`j!u4%1Qgj6`uD z?wn+)@FxK}{G6UJL4v7H2{Q{y){nTNg+I@ueQCqx7KP3HKbU+eq6L~(e?(HtM*P+$ zZxUoU20o|@S>mr0tsG;fZN^rzZV7otWiC--%wt4rc8D_v1DVjv>HRI`-u598TPdUY z44mDn1)?=nCLvLiuT3K5bYL_Yo^b{1(ab$tY(1g&F)cbEb?-&AV>kTU?V=Ts*RfP=B$^9ZY#G_ z6ewP1@=g~c - - - - -pw.x with OS-CDFT: input description - - - - - -
-

Input File Description

-

Program: - pw.x with OS-CDFT / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

ABOUT

-

COMPILATION

-

USAGE

-

INTRODUCTION

-

&OSCDFT

-
-n_oscdft | get_ground_state_first | warm_up_niter | convergence_type | iteration_type | optimization_method | array_convergence_func | max_conv_thr | min_conv_thr | final_conv_thr | conv_thr_multiplier | print_occupation_matrix | print_occupation_eigenvectors | min_gamma_n | has_min_multiplier | min_multiplier | has_max_multiplier | max_multiplier | miniter | maxiter | swapping_technique | print_debug | orthogonalize_swfc | normalize_swfc -
-

TARGET_OCCUPATION_NUMBERS

-
-applied | spin | orbital_desc | constr_idx | target | start_mul | start_index -
-

GAMMA_VAL

-
gamma_val
-

ADDITIONAL NOTES

-

ADDITIONAL EXAMPLES FOR TARGET_OCCUPATION_NUMBERS

-
-
-
-

ABOUT

- 
-OS-CDFT allows control of the oxidation state of a transition metal element by
-constraining the occupation numbers.
-For information on the method, see http://doi.org/10.1021/acs.jctc.9b00281
-C. Ku, P. H. L. Sit, J. Chem. Theory Comput. 2019, 15, 9, 4781-4789
-
-
-
-

COMPILATION

- 
-Using autoconf:
-    ./configure ...
-    nano make.inc # append -D__OSCDFT into DFLAGS = ... (or MANUAL_DFLAGS = ...)
-    make pw pp ...
-
-Using cmake:
-    cmake -DQE_ENABLE_OSCDFT=ON ... <path-to-qe-source>
-    make pw pp ...
-
-
-
-

USAGE

- 
-Requires oscdft.in file, described below, in the same directory as where the pw.x command is ran. 
-    pw.x -inp <input-file> -oscdft ...
-
-
-
-
-

INTRODUCTION

-
-Input data format: { } = optional, [ ] = it depends, | = or
-
-Structure of the oscdft.in file:
-===============================================================================
-
-    &OSCDFT
-      ...
-    /
-
-    TARGET_OCCUPATION_NUMBERS
-      see TARGET_OCCUPATION_NUMBERS
-
-    [ GAMMA_VAL
-      gamma_val(1)
-      ...
-      gamma_val(n_oscdft) ]
-
-
- - - -

Namelist: &OSCDFT -

- - - - - - - - - - -
n_oscdftINTEGER
Status: REQUIRED - 
-Number of entries of the TARGET_OCCUPATION_NUMBERS card.
-
- - - - - - - - - - - -
get_ground_state_firstLOGICAL
Default: .FALSE. - 
-If .TRUE., perform an scf calculation to convergence before applying constraint.
-
- - - - - - - - - - - -
warm_up_niterINTEGER
Default: 0 - 
-Runs warm_up_niter scf iterations first before applying constraint.
-If get_ground_state_first is .TRUE. then scf convergence is achieved first
-before running warm_up_niter scf iterations without applying the constraints.
-
- - - - - - - - - - - -
convergence_typeCHARACTER
Default: 'gradient' -
-
-The variable that is checked for convergence with the convergence threshold.
-
-
-
'multipliers' :
-
-Converges when the change in multipliers between iterations
-is less than the threshold.
-
-
-
-
'gradient' :
-
-Converges when (occupation number - target occupation number)
-is less than the threshold.
-
-
-
-
'energy' :
-
-Converges when the change in total energy between iterations
-is less than the threshold.
-
-
-
-
'always_false' :
-
-Never converges (for debugging).
-
-
-
-
'always_true' :
-
-Always converges (for debugging).
-
-
-
- - - - - - - - - - - -
iteration_typeINTEGER
Status: REQUIRED -
-
-Order of charge density and OS-CDFT multipliers optimizations.
-
-
-
0 :
-
-OS-CDFT multipliers optimization is a micro-iteration inside
-the charge density iteration. The convergence threshold of the
-OS-CDFT multipliers iterations can be set to start loose at
-max_conv_thr and gradually tighten to a minimum of min_conv_thr
-by multiplying the threshold with conv_thr_multiplier after
-every successful OS-CDFT multipliers iteration. A final
-convergence threshold of final_conv_thr can also be set
-to prevent the charge density iteration from converging when
-the OS-CDFT convergence test is larger than final_conv_thr.
-
-
-
-
1 :
-
-Charge density optimization is a micro-iteration inside the
-OS-CDFT multiplier optimization. The convergence threshold of
-the OS-CDFT multipliers is set by max_conv_thr.
-min_conv_thr, conv_thr_multiplier, and final_conv_thr are
-ignored.
-
-
-
- - - - - - - - - - - -
optimization_methodCHARACTER
Default: 'gradient descent' -
-
-Method to update the OS-CDFT multipliers.
-
-
-
'gradient descent' :
-
-multipliers -= min_gamma_n
-               * (occupation number - target occupation number)
-
-
-
-
'gradient descent2' :
-
-multipliers -= gamma_val * min_gamma_n
-               * (occupation number - target occupation number)
-
-
-
- - - - - - - - - - - -
array_convergence_funcCHARACTER
Default: 'maxval' -
-
-Specify the method of multiple values to scalar for convergence test
-when convergence_type is either 'gradient' or 'multipliers'.
-
-
-
'maxval' :
-
-Takes the maximum of the convergence_type before comparing with
-threshold.
-
-
-
-
'norm' :
-
-Takes the root sum squared of the convergence_type before
-comparing with threshold.
-
-
-
-
'rms' :
-
-Takes the root mean squared of the convergence_type before
-comparing with threshold.
-
-
-
- - - - - - - - - - - -
max_conv_thrDOUBLE
Default: 1.D-1 - 
-If iteration_type is 0, this is the starting convergence threshold.
-If iteration_type is 1, this is the convergence threshold.
-See iteration_type for more explanations.
-
- - - - - - - - - - - -
min_conv_thrDOUBLE
Default: 1.D-3 - 
-If iteration_type is 0, this is the minimum convergence threshold.
-If iteration_type is 1, this is ignored.
-See iteration_type for more explanations.
-
- - - - - - - - - - - -
final_conv_thrDOUBLE
Default: -1.D0 - 
-If iteration_type is 0 and final_conv_thr > 0.D0, the charge density
-convergence is prevented when the OS-CDFT convergence test is
-larger than final_conv_thr. Otherwise, this is ignored.
-
- - - - - - - - - - - -
conv_thr_multiplierDOUBLE
Default: 0.5D0 - 
-If iteration_type is 0, see iteration_type for explanations.
-Otherwise, this is ignored.
-
- - - - - - - - - - - -
print_occupation_matrixLOGICAL
Default: .FALSE. - 
-If .TRUE., prints the occupation matrices.
-
- - - - - - - - - - - -
print_occupation_eigenvectorsLOGICAL
Default: .FALSE. - 
-If .TRUE., prints the occupation eigenvectors.
-
- - - - - - - - - - - -
min_gamma_nDOUBLE
Default: 1.D0 - 
-Learning rate of optimizations. See optimization_method.
-
- - - - - - - - - - - -
has_min_multiplierLOGICAL
Default: .FALSE. - 
-If .TRUE., sets the minimum value of the OS-CDFT multipliers
-to min_multiplier.
-
- - - - - - - - - - - -
min_multiplierDOUBLE
Status: REQUIRED if has_min_multiplier is .TRUE. - 
-Minimum value of the OS-CDFT multipliers.
-Enabled using has_min_multiplier
-
- - - - - - - - - - - -
has_max_multiplierLOGICAL
Default: .FALSE. - 
-If .TRUE., sets the maximum value of the OS-CDFT multipliers
-to max_multiplier.
-
- - - - - - - - - - - -
max_multiplierDOUBLE
Status: REQUIRED if has_max_multiplier is .TRUE. - 
-Maximum value of the OS-CDFT multipliers.
-Enabled using has_max_multiplier
-
- - - - - - - - - - - -
miniterINTEGER
Default: 0 - 
-Minimum OS-CDFT iterations.
-
- - - - - - - - - - - -
maxiterINTEGER
Default: 0 - 
-Maximum OS-CDFT iterations.
-
- - - - - - - - - - - -
swapping_techniqueCHARACTER
Default: 'none' -
-
-See https://doi.org/10.1021/acs.jctc.9b00281
-
-
-
'none' :
-
-No swapping technique.
-Always chooses the occupation number in ascending order.
-
-
-
-
'permute' :
-
-Chooses the occupation number associated with the
-occupation eigenvector that is most similar compared
-to previous iteration (using dot product)
-
-
-
- - - - - - - - - - - -
print_debugLOGICAL
Default: .FALSE. - 
-If .TRUE., prints additional debug informations.
-
- - - - - - - - - - - -
orthogonalize_swfcLOGICAL
Default: .FALSE. - 
-If .TRUE., uses Lowdin orthogonalized atomic orbitals.
-
- - - - - - - - - - - -
normalize_swfcLOGICAL
Default: .FALSE. - 
-If .TRUE., uses Lowdin normalized atomic orbitals.
-Atomic orbitals are not orthogonalized in this case.
-
- -
- - - -

- Card: TARGET_OCCUPATION_NUMBERS

- - -
-

-Specifies the OS-CDFT constraint to apply. -Also allows printing of occupation matrix without applying OS-CDFT constraints. -

-

Syntax:

-
-TARGET_OCCUPATION_NUMBERS
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 applied(1)  spin(1)  orbital_desc(1)  [  constr_idx(1)  target(1)  start_mul(1)  {  start_index(1)  } ]
 applied(2)  spin(2)  orbital_desc(2)  [  constr_idx(2)  target(2)  start_mul(2)  {  start_index(2)  } ]
 . . .
 applied(n_oscdft)  spin(n_oscdft)  orbital_desc(n_oscdft)  [  constr_idx(n_oscdft)  target(n_oscdft)  start_mul(n_oscdft)  {  start_index(n_oscdft)  } ]
-
-
-
-

Description of items:

-
- - - - - - - - - - -
appliedCHARACTER
Status: REQUIRED -
-
-
T :
-
-Applies a constraint.
-
-spin, orbital_desc, constr_idx, target,
-and start_mul are requried.
-spin is optional.
-
-
-
-
F :
-
-Just prints the occupation number.
-
-Only spin and orbital_desc are requried.
-Others are ignored.
-
-
-
- - - - - - - - - - - -
spinCHARACTER
Status: REQUIRED -
-
-
1, UP :
-
-Spin up channel
-
-
-
-
2, DOWN :
-
-Spin down channel
-
-
-
- - - - - - - - - - - -
orbital_descCHARACTER
Status: REQUIRED - 
-Orbitals included in the occupation number
-
-Syntax of the orbital descriptor:
-     atom_index(manifold...)... 
-
-Where:
-atom_index = atom index in the order of ATOMIC_POSITIONS
-manifold   = principal and azimuthal quantum numbers
-                (can specify more than one manifolds)
-                (eg. 3d, 2s2p)
-
-Examples:
-5(3d)   describes a 5x5 occupation matrix which includes:
-- 3d orbital of atom 5.
-
-3(2s2p) describes a 4x4 occupation matrix which includes:
-- 2s orbital of atom 3.
-- 2p orbital of atom 3.
-
-Additional notes: See ADDITIONAL NOTES below.
-
- - - - - - - - - - - -
constr_idxVARIOUS
Status: REQUIRED if applied(I) == T - 
-Specifies how the constraint is applied:
-
-To apply a constraint on an occupation number:
-  Write the index of the occupation numbers, sorted in ascending order,
-  where the OS-CDFT constraint is applied.
-  See swapping_technique.
-
-  Example:
-  Apply a constraint to the 5th spin-up occupation number of
-  the 3d orbital of atom 2 to a target of 0.9
-  &OSCDFT
-    n_oscdft=1
-    ...
-  /
-  TARGET_OCCUPATION_NUMBERS
-    T UP 2(3d) 5 0.9 0.0
-
-To apply a constraint on the trace of the occupation matrix:
-  Write trace for this variable.
-  swapping_technique is ignored when this is used.
-
-  Example:
-  Apply a constraint to the trace of the spin-up occupation number of
-  the 3d orbital of atom 2 to a target of 3.2
-  &OSCDFT
-    n_oscdft=1
-    ...
-  /
-  TARGET_OCCUPATION_NUMBERS
-    T UP 2(3d) trace 3.2 0.0
-
-To apply a cosntraint on the sum of occupation numbers:
-  sum number orbital_index row_index(1) ... row_index(number-1)
-  Applies constraint on orbital_index-th occupation number
-  of the occupation matrix.
-  However, the occupation number inputted to the optimization subroutines
-  is the sum of this orbital index along with the occupation number of
-  row_index(1) ... row_index(number-1)
-  swapping_technique is ignored when this is used.
-
-  Example:
-  Apply a constraint to the sum of the 3rd, 4th, and 5th
-  occupation numbers of the 3d orbital of atom 2 to a target of 2.8
-  &OSCDFT
-    n_oscdft=3
-    ...
-  /
-  TARGET_OCCUPATION_NUMBERS
-    T UP 2(3d) sum 3 3 2 3 2.8 0.0
-    T UP 2(3d) sum 3 4 1 3 2.8 0.0
-    T UP 2(3d) sum 3 5 1 2 2.8 0.0
-
-  Explanation:
-  Row 1: Applies constraint to 3rd occupation number. However, the multiplier is
-         optimized until the sum of the 3rd occupation number, along with the
-         occupation numbers of row 2 and row 3 of the TARGET_OCCUPATION_NUMBERS
-         card equals 2.8
-  Row 2: Applies constraint to 4th occupation number. However, the multiplier is
-         optimized until the sum of the 4th occupation number, along with the
-         occupation numbers of row 1 and row 3 of the TARGET_OCCUPATION_NUMBERS
-         card equals 2.8
-  Row 3: Applies constraint to 5th occupation number. However, the multiplier is
-         optimized until the sum of the 5th occupation number, along with the
-         occupation numbers of row 1 and row 2 of the TARGET_OCCUPATION_NUMBERS
-         card equals 2.8
-
- - - - - - - - - - - -
targetDOUBLE
Status: REQUIRED if applied(I) == T - 
-The target occupation number for the constraint.
-
- - - - - - - - - - - -
start_mulDOUBLE
Status: REQUIRED if applied(I) == T - 
-Starting value of the multiplier.
-For normal operations, set this to 0.D0.
-
- - - - - - - - - - - -
start_indexINTEGER
Default: 1 - 
-If iteration_type is 0, delays the application of this
-row of OS-CDFT constraint until the rest of the constraint is
-converged. Otherwise, this is ignored.
-
-Example (n_oscdft = 4):
-TARGET_OCCUPATION_NUMBERS
-  T UP 3(3d) 5 0.9 0.0 1
-  T UP 4(3d) 5 0.9 0.0 1
-  T UP 5(3d) 5 0.9 0.0 2
-  T UP 6(3d) 5 0.9 0.0 3
-The constraints on atom 3 and 4 are applied first until convergence.
-Then, the constraints on atom 3, 4, and 5 are applied until convergence.
-Finally, the constraints on atom 3, 4, 5, and 6 are applied until convergence.
-
- -
-
- - - -

- Card: GAMMA_VAL

- - -
-

Conditional card, used only if optimization_method == 'gradient descent2', ignored otherwise ! -

-

Syntax:

-
-GAMMA_VAL
- - - - - -
 gamma_val(1) 
 gamma_val(2) 
 . . .
 gamma_val(n_oscdft) 
-
-
-
-

Description of items:

-
- - - - - - - - - - -
gamma_valDOUBLE
Status: REQUIRED if optimization_method == 'gradient descent2' - 
-This sets the learning rate for each multipliers,
-allowing different learning rate for each multipliers.
-See optimization_method for more details.
-
- -
-
-
-

ADDITIONAL NOTES

- 
-1. The default values are the recommeded options for convergence_type
-   and array_convergence_func
-
-2. When using diagonalization='davidson', OS-CDFT may fail with
-   'S matrix not positive definite' as an error. When that occurs,
-   use diagonalization='cg'.
-
-3. Use iteration_type=0 for most cases. iteration_type=0 is faster,
-   due to the ability to gradually tighten the convergence threshold.
-   However, iteration_type=1 is more robust.
-
-4. orbital_desc in the TARGET_OCCUPATION_NUMBERS card:
-   While one orbital_desc can be composed of multiple atoms,
-   the occupation number may not be accurate.
-   For example, 5(3d)6(2s2p) will be accepted, however the
-   atomic wavefunction of atom 5 and atom 6 may not be orthogonal.
-   (unless orthogonalize_swfc is .true.)
-
-
-
-

ADDITIONAL EXAMPLES FOR TARGET_OCCUPATION_NUMBERS

- 
-Input File:
-&OSCDFT
-  n_oscdft=2
-  ...
-/
-TARGET_OCCUPATION_NUMBERS
-  T UP   5(3d) 5 0.9075202 0.0
-  F DOWN 5(3d)
-Explanations:
-Row 1: Apply a constraint on the 5th spin-up occupation number of the
-       3d orbital of atom 5 to a target of 0.9075202
-Row 2: Print the occupation numbers of the spin-down occupation numbers
-       of the 3d orbital of atom 5
-
-
-Input File:
-&OSCDFT
-  n_oscdft=2
-  ...
-/
-TARGET_OCCUPATION_NUMBERS
-  F UP   1(3d)
-  T DOWN 1(3d) 5 0.9369434 0.0
-  F UP   2(3d)
-  T DOWN 2(3d) 5 0.261727 0.0
-Explanations:
-Row 1: Print the occupation numbers of the spin-up occupation numbers of the
-       3d orbital of atom 1
-Row 2: Apply a constraint on the 5th spin-down occupation number of the
-       3d orbital of atom 1 to a target of 0.9369434
-Row 3: Print the occupation numbers of the spin-up occupation numbers of the
-       3d orbital of atom 2
-Row 4: Apply a constraint on the 5th spin-down occupation number of the
-       3d orbital of atom 2 to a target of 0.261727
-
-
-Input File:
-&OSCDFT
-  n_oscdft=7
-  ...
-/
-TARGET_OCCUPATION_NUMBERS
-  T UP    9(3d) sum 4 2 2 3 4 4.0135939 0.0
-  T UP    9(3d) sum 4 3 1 3 4 4.0135939 0.0
-  T UP    9(3d) sum 4 4 1 2 4 4.0135939 0.0
-  T UP    9(3d) sum 4 5 1 2 3 4.0135939 0.0
-  F DOWN  9(3d)
-  F UP   16(3d)
-  F DOWN 16(3d)
-Explanations:
-Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
-         occupation number of the 3d orbital of atom 9 to a target of 4.0135939
-Row 5  : Print the occupation numbers of the spin-down occupation numbers of the
-         3d orbital of atom 9
-Row 6  : Print the occupation numbers of the spin-up occupation numbers of the
-         3d orbital of atom 16
-Row 7  : Print the occupation numbers of the spin-down occupation numbers of the
-         3d orbital of atom 16
-
-
-Input File:
-&OSCDFT
-  n_oscdft=7
-  ...
-/
-TARGET_OCCUPATION_NUMBERS
-  F UP    9(3d)
-  F DOWN  9(3d)
-  T UP   16(3d) sum 4 2 4 5 6 4.0135939 0.0
-  T UP   16(3d) sum 4 3 3 5 6 4.0135939 0.0
-  T UP   16(3d) sum 4 4 3 4 6 4.0135939 0.0
-  T UP   16(3d) sum 4 5 3 4 5 4.0135939 0.0
-  F DOWN 16(3d)
-Explanations:
-Row 1  : Print the occupation numbers of the spin-up occupation numbers of the
-         3d orbital of atom 9
-Row 2  : Print the occupation numbers of the spin-down occupation numbers of the
-         3d orbital of atom 9
-Row 3-6: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
-         occupation number of the 3d orbital of atom 16 to a target of 4.0135939
-Row 7  : Print the occupation numbers of the spin-down occupation numbers of the
-         3d orbital of atom 16
-
-
-Input File:
-&OSCDFT
-  n_oscdft=7
-  ...
-/
-TARGET_OCCUPATION_NUMBERS
-  T UP   39(3d) sum 4 2 2 3 4 4.0135939 0.0
-  T UP   39(3d) sum 4 3 1 3 4 4.0135939 0.0
-  T UP   39(3d) sum 4 4 1 2 4 4.0135939 0.0
-  T UP   39(3d) sum 4 5 1 2 3 4.0135939 0.0
-  T DOWN 39(3d) sum 3 3 6 7   3.0020503 0.0
-  T DOWN 39(3d) sum 3 4 5 7   3.0020503 0.0
-  T DOWN 39(3d) sum 3 5 5 6   3.0020503 0.0
-Explanations:
-Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
-         occupation number of the 3d orbital of atom 39 to a target of 4.0135939
-Row 5-7: Apply a constraint on the sum of the 3rd, 4th, and 5th spin-down
-         occupation number of the 3d orbital of atom 39 to a target of 3.0020503
-
-
-
- - This file has been created by helpdoc utility on Wed Feb 21 14:30:11 CET 2024. - - - diff --git a/PW/Doc/INPUT_OSCDFT.txt b/PW/Doc/INPUT_OSCDFT.txt deleted file mode 100644 index 7ca089d55..000000000 --- a/PW/Doc/INPUT_OSCDFT.txt +++ /dev/null @@ -1,694 +0,0 @@ -*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** - ------------------------------------------------------------------------- -INPUT FILE DESCRIPTION - -Program: pw.x with OS-CDFT / PWscf / Quantum ESPRESSO (version: 7.3.1) ------------------------------------------------------------------------- - - - -:::: ABOUT - - OS-CDFT allows control of the oxidation state of a transition metal element by - constraining the occupation numbers. - For information on the method, see ""://doi.org/10.1021/acs.jctc.9b00281 - C. Ku, P. H. L. Sit, J. Chem. Theory Comput. 2019, 15, 9, 4781-4789 - - - -:::: COMPILATION - - Using autoconf: - ./configure ... - nano make.inc # append -D__OSCDFT into DFLAGS = ... (or MANUAL_DFLAGS = ...) - make pw pp ... - - Using cmake: - cmake -DQE_ENABLE_OSCDFT=ON ... - make pw pp ... - - - -:::: USAGE - - Requires oscdft.in file, described below, in the same directory as where the pw.x command is ran. - pw.x -inp -oscdft ... - - -Input data format: { } = optional, [ ] = it depends, | = or - -Structure of the oscdft.in file: -=============================================================================== - - &OSCDFT - ... - / - - TARGET_OCCUPATION_NUMBERS - see "TARGET_OCCUPATION_NUMBERS" - - [ GAMMA_VAL - gamma_val(1) - ... - gamma_val(n_oscdft) ] - - - -======================================================================== -NAMELIST: &OSCDFT - - +-------------------------------------------------------------------- - Variable: n_oscdft - - Type: INTEGER - Status: REQUIRED - Description: Number of entries of the "TARGET_OCCUPATION_NUMBERS" card. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: get_ground_state_first - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., perform an scf calculation to convergence before applying constraint. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: warm_up_niter - - Type: INTEGER - Default: 0 - Description: Runs warm_up_niter scf iterations first before applying constraint. - If "get_ground_state_first" is .TRUE. then scf convergence is achieved first - before running "warm_up_niter" scf iterations without applying the constraints. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: convergence_type - - Type: CHARACTER - Default: 'gradient' - Description: - The variable that is checked for convergence with the convergence threshold. - - 'multipliers' : - Converges when the change in multipliers between iterations - is less than the threshold. - - 'gradient' : - Converges when (occupation number - target occupation number) - is less than the threshold. - - 'energy' : - Converges when the change in total energy between iterations - is less than the threshold. - - 'always_false' : - Never converges (for debugging). - - 'always_true' : - Always converges (for debugging). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: iteration_type - - Type: INTEGER - Status: REQUIRED - Description: - Order of charge density and OS-CDFT multipliers optimizations. - - 0 : - OS-CDFT multipliers optimization is a micro-iteration inside - the charge density iteration. The convergence threshold of the - OS-CDFT multipliers iterations can be set to start loose at - "max_conv_thr" and gradually tighten to a minimum of "min_conv_thr" - by multiplying the threshold with "conv_thr_multiplier" after - every successful OS-CDFT multipliers iteration. A final - convergence threshold of "final_conv_thr" can also be set - to prevent the charge density iteration from converging when - the OS-CDFT convergence test is larger than "final_conv_thr". - - 1 : - Charge density optimization is a micro-iteration inside the - OS-CDFT multiplier optimization. The convergence threshold of - the OS-CDFT multipliers is set by "max_conv_thr". - "min_conv_thr", "conv_thr_multiplier", and "final_conv_thr" are - ignored. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: optimization_method - - Type: CHARACTER - Default: 'gradient descent' - Description: - Method to update the OS-CDFT multipliers. - - 'gradient descent' : - multipliers -= "min_gamma_n" - * (occupation number - target occupation number) - - 'gradient descent2' : - multipliers -= "gamma_val" * "min_gamma_n" - * (occupation number - target occupation number) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: array_convergence_func - - Type: CHARACTER - Default: 'maxval' - Description: - Specify the method of multiple values to scalar for convergence test - when "convergence_type" is either 'gradient' or 'multipliers'. - - 'maxval' : - Takes the maximum of the "convergence_type" before comparing with - threshold. - - 'norm' : - Takes the root sum squared of the "convergence_type" before - comparing with threshold. - - 'rms' : - Takes the root mean squared of the "convergence_type" before - comparing with threshold. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: max_conv_thr - - Type: DOUBLE - Default: 1.D-1 - Description: If "iteration_type" is 0, this is the starting convergence threshold. - If "iteration_type" is 1, this is the convergence threshold. - See "iteration_type" for more explanations. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: min_conv_thr - - Type: DOUBLE - Default: 1.D-3 - Description: If "iteration_type" is 0, this is the minimum convergence threshold. - If "iteration_type" is 1, this is ignored. - See "iteration_type" for more explanations. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: final_conv_thr - - Type: DOUBLE - Default: -1.D0 - Description: If "iteration_type" is 0 and "final_conv_thr" > 0.D0, the charge density - convergence is prevented when the OS-CDFT convergence test is - larger than "final_conv_thr". Otherwise, this is ignored. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: conv_thr_multiplier - - Type: DOUBLE - Default: 0.5D0 - Description: If "iteration_type" is 0, see "iteration_type" for explanations. - Otherwise, this is ignored. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: print_occupation_matrix - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., prints the occupation matrices. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: print_occupation_eigenvectors - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., prints the occupation eigenvectors. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: min_gamma_n - - Type: DOUBLE - Default: 1.D0 - Description: Learning rate of optimizations. See "optimization_method". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: has_min_multiplier - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., sets the minimum value of the OS-CDFT multipliers - to "min_multiplier". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: min_multiplier - - Type: DOUBLE - Status: REQUIRED if "has_min_multiplier" is .TRUE. - Description: Minimum value of the OS-CDFT multipliers. - Enabled using "has_min_multiplier" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: has_max_multiplier - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., sets the maximum value of the OS-CDFT multipliers - to "max_multiplier". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: max_multiplier - - Type: DOUBLE - Status: REQUIRED if "has_max_multiplier" is .TRUE. - Description: Maximum value of the OS-CDFT multipliers. - Enabled using "has_max_multiplier" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: miniter - - Type: INTEGER - Default: 0 - Description: Minimum OS-CDFT iterations. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: maxiter - - Type: INTEGER - Default: 0 - Description: Maximum OS-CDFT iterations. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: swapping_technique - - Type: CHARACTER - Default: 'none' - Description: - See ""://doi.org/10.1021/acs.jctc.9b00281 - - 'none' : - No swapping technique. - Always chooses the occupation number in ascending order. - - 'permute' : - Chooses the occupation number associated with the - occupation eigenvector that is most similar compared - to previous iteration (using dot product) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: print_debug - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., prints additional debug informations. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: orthogonalize_swfc - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., uses Lowdin orthogonalized atomic orbitals. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: normalize_swfc - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., uses Lowdin normalized atomic orbitals. - Atomic orbitals are not orthogonalized in this case. - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -CARD: TARGET_OCCUPATION_NUMBERS - - SPECIFIES THE OS-CDFT CONSTRAINT TO APPLY. - ALSO ALLOWS PRINTING OF OCCUPATION MATRIX WITHOUT APPLYING OS-CDFT CONSTRAINTS. - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - TARGET_OCCUPATION_NUMBERS - applied(1) spin(1) orbital_desc(1) [ constr_idx(1) target(1) start_mul(1) { start_index(1) } ] - applied(2) spin(2) orbital_desc(2) [ constr_idx(2) target(2) start_mul(2) { start_index(2) } ] - . . . - applied(n_oscdft) spin(n_oscdft) orbital_desc(n_oscdft) [ constr_idx(n_oscdft) target(n_oscdft) start_mul(n_oscdft) { start_index(n_oscdft) } ] - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: applied - - Type: CHARACTER - Status: REQUIRED - Description: - T : - Applies a constraint. - - "spin", "orbital_desc", "constr_idx", "target", - and "start_mul" are requried. - "spin" is optional. - - F : - Just prints the occupation number. - - Only "spin" and "orbital_desc" are requried. - Others are ignored. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: spin - - Type: CHARACTER - Status: REQUIRED - Description: - 1, UP : - Spin up channel - - 2, DOWN : - Spin down channel - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: orbital_desc - - Type: CHARACTER - Status: REQUIRED - Description: Orbitals included in the occupation number - - Syntax of the orbital descriptor: - atom_index(manifold...)... - - Where: - atom_index = atom index in the order of ATOMIC_POSITIONS - manifold = principal and azimuthal quantum numbers - (can specify more than one manifolds) - (eg. 3d, 2s2p) - - Examples: - 5(3d) describes a 5x5 occupation matrix which includes: - - 3d orbital of atom 5. - - 3(2s2p) describes a 4x4 occupation matrix which includes: - - 2s orbital of atom 3. - - 2p orbital of atom 3. - - Additional notes: See ADDITIONAL NOTES below. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: constr_idx - - Type: VARIOUS - Status: REQUIRED if "applied"(I) == T - Description: Specifies how the constraint is applied: - - To apply a constraint on an occupation number: - Write the index of the occupation numbers, sorted in ascending order, - where the OS-CDFT constraint is applied. - See "swapping_technique". - - Example: - Apply a constraint to the 5th spin-up occupation number of - the 3d orbital of atom 2 to a target of 0.9 - &OSCDFT - n_oscdft=1 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 2(3d) 5 0.9 0.0 - - To apply a constraint on the trace of the occupation matrix: - Write trace for this variable. - "swapping_technique" is ignored when this is used. - - Example: - Apply a constraint to the trace of the spin-up occupation number of - the 3d orbital of atom 2 to a target of 3.2 - &OSCDFT - n_oscdft=1 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 2(3d) trace 3.2 0.0 - - To apply a cosntraint on the sum of occupation numbers: - sum number orbital_index row_index(1) ... row_index(number-1) - Applies constraint on orbital_index-th occupation number - of the occupation matrix. - However, the occupation number inputted to the optimization subroutines - is the sum of this orbital index along with the occupation number of - row_index(1) ... row_index(number-1) - "swapping_technique" is ignored when this is used. - - Example: - Apply a constraint to the sum of the 3rd, 4th, and 5th - occupation numbers of the 3d orbital of atom 2 to a target of 2.8 - &OSCDFT - n_oscdft=3 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 2(3d) sum 3 3 2 3 2.8 0.0 - T UP 2(3d) sum 3 4 1 3 2.8 0.0 - T UP 2(3d) sum 3 5 1 2 2.8 0.0 - - Explanation: - Row 1: Applies constraint to 3rd occupation number. However, the multiplier is - optimized until the sum of the 3rd occupation number, along with the - occupation numbers of row 2 and row 3 of the "TARGET_OCCUPATION_NUMBERS" - card equals 2.8 - Row 2: Applies constraint to 4th occupation number. However, the multiplier is - optimized until the sum of the 4th occupation number, along with the - occupation numbers of row 1 and row 3 of the "TARGET_OCCUPATION_NUMBERS" - card equals 2.8 - Row 3: Applies constraint to 5th occupation number. However, the multiplier is - optimized until the sum of the 5th occupation number, along with the - occupation numbers of row 1 and row 2 of the "TARGET_OCCUPATION_NUMBERS" - card equals 2.8 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: target - - Type: DOUBLE - Status: REQUIRED if "applied"(I) == T - Description: The target occupation number for the constraint. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: start_mul - - Type: DOUBLE - Status: REQUIRED if "applied"(I) == T - Description: Starting value of the multiplier. - For normal operations, set this to 0.D0. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: start_index - - Type: INTEGER - Default: 1 - Description: If "iteration_type" is 0, delays the application of this - row of OS-CDFT constraint until the rest of the constraint is - converged. Otherwise, this is ignored. - - Example ("n_oscdft" = 4): - TARGET_OCCUPATION_NUMBERS - T UP 3(3d) 5 0.9 0.0 1 - T UP 4(3d) 5 0.9 0.0 1 - T UP 5(3d) 5 0.9 0.0 2 - T UP 6(3d) 5 0.9 0.0 3 - The constraints on atom 3 and 4 are applied first until convergence. - Then, the constraints on atom 3, 4, and 5 are applied until convergence. - Finally, the constraints on atom 3, 4, 5, and 6 are applied until convergence. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: GAMMA_VAL - - CONDITIONAL CARD, USED ONLY IF "OPTIMIZATION_METHOD" == 'GRADIENT DESCENT2', IGNORED OTHERWISE ! - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - GAMMA_VAL - gamma_val(1) - gamma_val(2) - . . . - gamma_val(n_oscdft) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: gamma_val - - Type: DOUBLE - Status: REQUIRED if "optimization_method" == 'gradient descent2' - Description: This sets the learning rate for each multipliers, - allowing different learning rate for each multipliers. - See "optimization_method" for more details. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - - -:::: ADDITIONAL NOTES - - 1. The default values are the recommeded options for "convergence_type" - and "array_convergence_func" - - 2. When using diagonalization='davidson', OS-CDFT may fail with - 'S matrix not positive definite' as an error. When that occurs, - use diagonalization='cg'. - - 3. Use "iteration_type"=0 for most cases. "iteration_type"=0 is faster, - due to the ability to gradually tighten the convergence threshold. - However, "iteration_type"=1 is more robust. - - 4. "orbital_desc" in the "TARGET_OCCUPATION_NUMBERS" card: - While one "orbital_desc" can be composed of multiple atoms, - the occupation number may not be accurate. - For example, 5(3d)6(2s2p) will be accepted, however the - atomic wavefunction of atom 5 and atom 6 may not be orthogonal. - (unless "orthogonalize_swfc" is .true.) - - - -:::: ADDITIONAL EXAMPLES FOR TARGET_OCCUPATION_NUMBERS - - Input File: - &OSCDFT - n_oscdft=2 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 5(3d) 5 0.9075202 0.0 - F DOWN 5(3d) - Explanations: - Row 1: Apply a constraint on the 5th spin-up occupation number of the - 3d orbital of atom 5 to a target of 0.9075202 - Row 2: Print the occupation numbers of the spin-down occupation numbers - of the 3d orbital of atom 5 - - - Input File: - &OSCDFT - n_oscdft=2 - ... - / - TARGET_OCCUPATION_NUMBERS - F UP 1(3d) - T DOWN 1(3d) 5 0.9369434 0.0 - F UP 2(3d) - T DOWN 2(3d) 5 0.261727 0.0 - Explanations: - Row 1: Print the occupation numbers of the spin-up occupation numbers of the - 3d orbital of atom 1 - Row 2: Apply a constraint on the 5th spin-down occupation number of the - 3d orbital of atom 1 to a target of 0.9369434 - Row 3: Print the occupation numbers of the spin-up occupation numbers of the - 3d orbital of atom 2 - Row 4: Apply a constraint on the 5th spin-down occupation number of the - 3d orbital of atom 2 to a target of 0.261727 - - - Input File: - &OSCDFT - n_oscdft=7 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 9(3d) sum 4 2 2 3 4 4.0135939 0.0 - T UP 9(3d) sum 4 3 1 3 4 4.0135939 0.0 - T UP 9(3d) sum 4 4 1 2 4 4.0135939 0.0 - T UP 9(3d) sum 4 5 1 2 3 4.0135939 0.0 - F DOWN 9(3d) - F UP 16(3d) - F DOWN 16(3d) - Explanations: - Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up - occupation number of the 3d orbital of atom 9 to a target of 4.0135939 - Row 5 : Print the occupation numbers of the spin-down occupation numbers of the - 3d orbital of atom 9 - Row 6 : Print the occupation numbers of the spin-up occupation numbers of the - 3d orbital of atom 16 - Row 7 : Print the occupation numbers of the spin-down occupation numbers of the - 3d orbital of atom 16 - - - Input File: - &OSCDFT - n_oscdft=7 - ... - / - TARGET_OCCUPATION_NUMBERS - F UP 9(3d) - F DOWN 9(3d) - T UP 16(3d) sum 4 2 4 5 6 4.0135939 0.0 - T UP 16(3d) sum 4 3 3 5 6 4.0135939 0.0 - T UP 16(3d) sum 4 4 3 4 6 4.0135939 0.0 - T UP 16(3d) sum 4 5 3 4 5 4.0135939 0.0 - F DOWN 16(3d) - Explanations: - Row 1 : Print the occupation numbers of the spin-up occupation numbers of the - 3d orbital of atom 9 - Row 2 : Print the occupation numbers of the spin-down occupation numbers of the - 3d orbital of atom 9 - Row 3-6: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up - occupation number of the 3d orbital of atom 16 to a target of 4.0135939 - Row 7 : Print the occupation numbers of the spin-down occupation numbers of the - 3d orbital of atom 16 - - - Input File: - &OSCDFT - n_oscdft=7 - ... - / - TARGET_OCCUPATION_NUMBERS - T UP 39(3d) sum 4 2 2 3 4 4.0135939 0.0 - T UP 39(3d) sum 4 3 1 3 4 4.0135939 0.0 - T UP 39(3d) sum 4 4 1 2 4 4.0135939 0.0 - T UP 39(3d) sum 4 5 1 2 3 4.0135939 0.0 - T DOWN 39(3d) sum 3 3 6 7 3.0020503 0.0 - T DOWN 39(3d) sum 3 4 5 7 3.0020503 0.0 - T DOWN 39(3d) sum 3 5 5 6 3.0020503 0.0 - Explanations: - Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up - occupation number of the 3d orbital of atom 39 to a target of 4.0135939 - Row 5-7: Apply a constraint on the sum of the 3rd, 4th, and 5th spin-down - occupation number of the 3d orbital of atom 39 to a target of 3.0020503 - - -This file has been created by helpdoc utility on Wed Feb 21 14:30:11 CET 2024 diff --git a/PW/Doc/INPUT_PW.html b/PW/Doc/INPUT_PW.html deleted file mode 100644 index 53e0a00be..000000000 --- a/PW/Doc/INPUT_PW.html +++ /dev/null @@ -1,7556 +0,0 @@ - - - - - -pw.x: input description - - - - - -
-

Input File Description

-

Program: - pw.x / PWscf / Quantum ESPRESSO (version: 7.3.1) -

-
-
-

TABLE OF CONTENTS

-
- - -

INTRODUCTION

-

&CONTROL

-
-calculation | title | verbosity | restart_mode | wf_collect | nstep | iprint | tstress | tprnfor | dt | outdir | wfcdir | prefix | lkpoint_dir | max_seconds | etot_conv_thr | forc_conv_thr | disk_io | pseudo_dir | tefield | dipfield | lelfield | nberrycyc | lorbm | lberry | gdir | nppstr | gate | twochem | lfcp | trism -
-

&SYSTEM

-
-ibrav | celldm | A | B | C | cosAB | cosAC | cosBC | nat | ntyp | nbnd | nbnd_cond | tot_charge | starting_charge | tot_magnetization | starting_magnetization | ecutwfc | ecutrho | ecutfock | nr1 | nr2 | nr3 | nr1s | nr2s | nr3s | nosym | nosym_evc | noinv | no_t_rev | force_symmorphic | use_all_frac | occupations | one_atom_occupations | starting_spin_angle | degauss_cond | nelec_cond | degauss | smearing | nspin | sic_gamma | pol_type | sic_energy | sci_vb | sci_cb | noncolin | ecfixed | qcutz | q2sigma | input_dft | ace | exx_fraction | screening_parameter | exxdiv_treatment | x_gamma_extrapolation | ecutvcut | nqx1 | nqx2 | nqx3 | localization_thr | Hubbard_occ | Hubbard_alpha | Hubbard_beta | starting_ns_eigenvalue | dmft | dmft_prefix | ensemble_energies | edir | emaxpos | eopreg | eamp | angle1 | angle2 | lforcet | constrained_magnetization | fixed_magnetization | lambda | report | lspinorb | assume_isolated | esm_bc | esm_w | esm_efield | esm_nfit | lgcscf | gcscf_mu | gcscf_conv_thr | gcscf_beta | vdw_corr | london | london_s6 | london_c6 | london_rvdw | london_rcut | dftd3_version | dftd3_threebody | ts_vdw_econv_thr | ts_vdw_isolated | xdm | xdm_a1 | xdm_a2 | space_group | uniqueb | origin_choice | rhombohedral | zgate | relaxz | block | block_1 | block_2 | block_height | nextffield -
-

&ELECTRONS

-
-electron_maxstep | exx_maxstep | scf_must_converge | conv_thr | adaptive_thr | conv_thr_init | conv_thr_multi | mixing_mode | mixing_beta | mixing_ndim | mixing_fixed_ns | diagonalization | diago_thr_init | diago_cg_maxiter | diago_ppcg_maxiter | diago_david_ndim | diago_rmm_ndim | diago_rmm_conv | diago_gs_nblock | diago_full_acc | efield | efield_cart | efield_phase | startingpot | startingwfc | tqr | real_space -
-

&IONS

-
-ion_positions | ion_velocities | ion_dynamics | pot_extrapolation | wfc_extrapolation | remove_rigid_rot | ion_temperature | tempw | tolp | delta_t | nraise | refold_pos | upscale | bfgs_ndim | trust_radius_max | trust_radius_min | trust_radius_ini | w_1 | w_2 | fire_alpha_init | fire_falpha | fire_nmin | fire_f_inc | fire_f_dec | fire_dtmax -
-

&CELL

-
-cell_dynamics | press | wmass | cell_factor | press_conv_thr | cell_dofree -
-

&FCP

-
-fcp_mu | fcp_dynamics | fcp_conv_thr | fcp_ndiis | fcp_mass | fcp_velocity | fcp_temperature | fcp_tempw | fcp_tolp | fcp_delta_t | fcp_nraise | freeze_all_atoms -
-

&RISM

-
-nsolv | closure | tempv | ecutsolv | solute_lj | solute_epsilon | solute_sigma | starting1d | starting3d | smear1d | smear3d | rism1d_maxstep | rism3d_maxstep | rism1d_conv_thr | rism3d_conv_thr | mdiis1d_size | mdiis3d_size | mdiis1d_step | mdiis3d_step | rism1d_bond_width | rism1d_dielectric | rism1d_molesize | rism1d_nproc | rism3d_conv_level | rism3d_planar_average | laue_nfit | laue_expand_right | laue_expand_left | laue_starting_right | laue_starting_left | laue_buffer_right | laue_buffer_left | laue_both_hands | laue_wall | laue_wall_z | laue_wall_rho | laue_wall_epsilon | laue_wall_sigma | laue_wall_lj6 -
-

ATOMIC_SPECIES

-
-X | Mass_X | PseudoPot_X -
-

ATOMIC_POSITIONS

-
-X | x | y | z | if_pos(1) | if_pos(2) | if_pos(3) -
-

K_POINTS

-
-nks | xk_x | xk_y | xk_z | wk | nk1 | nk2 | nk3 | sk1 | sk2 | sk3 -
-

ADDITIONAL_K_POINTS

-
-nks_add | k_x | k_y | k_z | wk_ -
-

CELL_PARAMETERS

-
-v1 | v2 | v3 -
-

CONSTRAINTS

-
-nconstr | constr_tol | constr_type | constr(1) | constr(2) | constr(3) | constr(4) | constr_target -
-

OCCUPATIONS

-
-f_inp1 | f_inp2 -
-

ATOMIC_VELOCITIES

-
-V | vx | vy | vz -
-

ATOMIC_FORCES

-
-X | fx | fy | fz -
-

SOLVENTS

-
-X | Density | Molecule | X | Density_Left | Density_Right | Molecule -
-

HUBBARD

-
-label(1)-manifold(1) | u_val(1) | label(1)-manifold(1) | j0_val(1) | paramType(1) | label(1)-manifold(1) | paramValue(1) | label(I)-manifold(I) | u_val(I) | label(I)-manifold(I) | j0_val(I) | label(I)-manifold(I) | label(J)-manifold(J) | I | J | v_val(I,J) |
-
-
-
-

INTRODUCTION

-
-Input data format: { } = optional, [ ] = it depends, | = or
-
-All quantities whose dimensions are not explicitly specified are in
-RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
-by e); potentials are in energy units (i.e. they are multiplied by e).
-
-BEWARE: TABS, CRLF, ANY OTHER STRANGE CHARACTER, ARE A SOURCES OF TROUBLE
-USE ONLY PLAIN ASCII TEXT FILES (CHECK THE FILE TYPE WITH UNIX COMMAND "file")
-
-Namelists must appear in the order given below.
-Comment lines in namelists can be introduced by a "!", exactly as in
-fortran code. Comments lines in cards can be introduced by
-either a "!" or a "#" character in the first position of a line.
-Do not start any line in cards with a "/" character.
-Leave a space between card names and card options, e.g.
-ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr)
-
-
-Structure of the input data:
-===============================================================================
-
-&CONTROL
-  ...
-/
-
-&SYSTEM
-  ...
-/
-
-&ELECTRONS
-  ...
-/
-
-[ &IONS
-  ...
- / ]
-
-[ &CELL
-  ...
- / ]
-
-[ &FCP
-  ...
- / ]
-
-[ &RISM
-  ...
- / ]
-
-ATOMIC_SPECIES
- X  Mass_X  PseudoPot_X
- Y  Mass_Y  PseudoPot_Y
- Z  Mass_Z  PseudoPot_Z
-
-ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
-  X 0.0  0.0  0.0  {if_pos(1) if_pos(2) if_pos(3)}
-  Y 0.5  0.0  0.0
-  Z 0.0  0.2  0.2
-
-K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
-if (gamma)
-   nothing to read
-if (automatic)
-   nk1, nk2, nk3, k1, k2, k3
-if (not automatic)
-   nks
-   xk_x, xk_y, xk_z,  wk
-if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf
-
-[ CELL_PARAMETERS { alat | bohr | angstrom }
-   v1(1) v1(2) v1(3)
-   v2(1) v2(2) v2(3)
-   v3(1) v3(2) v3(3) ]
-
-[ OCCUPATIONS
-   f_inp1(1)  f_inp1(2)  f_inp1(3) ... f_inp1(10)
-   f_inp1(11) f_inp1(12) ... f_inp1(nbnd)
- [ f_inp2(1)  f_inp2(2)  f_inp2(3) ... f_inp2(10)
-   f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ]
-
-[ CONSTRAINTS
-   nconstr  { constr_tol }
-   constr_type(.)   constr(1,.)   constr(2,.) [ constr(3,.)   constr(4,.) ] { constr_target(.) } ]
-
-[ ATOMIC_VELOCITIES
-   label(1)  vx(1) vy(1) vz(1)
-   .....
-   label(n)  vx(n) vy(n) vz(n) ]
-
-[ ATOMIC_FORCES
-   label(1)  Fx(1) Fy(1) Fz(1)
-   .....
-   label(n)  Fx(n) Fy(n) Fz(n) ]
-
-[ ADDITIONAL_K_POINTS
-     see: K_POINTS ]
-
-[ SOLVENTS
-   label(1)     Density(1)     Molecule(1)
-   label(2)     Density(2)     Molecule(2)
-   .....
-   label(nsolv) Density(nsolv) Molecule(nsolv) ]
-
-[ HUBBARD { atomic | ortho-atomic | norm-atomic | wf | pseudo }
-  if (DFT+U)
-      U  label(1)-manifold(1) u_val(1)
-    [ J0 label(1)-manifold(1) j0_val(1) ]
-      .....
-      U  label(n)-manifold(n) u_val(n)
-    [ J0 label(n)-manifold(n) j0_val(n) ]
-  if (DFT+U+J)
-      paramType(1) label(1)-manifold(1) paramValue(1)
-      .....
-      paramType(n) label(n)-manifold(n) paramValue(n)
-  if (DFT+U+V)
-      U  label(I)-manifold(I) u_val(I)
-    [ J0 label(I)-manifold(I) j0_val(I) ]
-      V  label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J)
-      .....
-      U  label(N)-manifold(N) u_val(N)
-    [ J0 label(N)-manifold(N) j0_val(N) ]
-      V  label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M)
-]
-All Hubbard parameters must be specified in eV.
-manifold  = 3d, 2p, 4f...
-paramType = U, J, B, E2, or E3
-Check Doc/Hubbard_input.pdf for more details.
-
-
- - - -

Namelist: &CONTROL -

- - - - - - - - - - -
calculationCHARACTER
Default: 'scf' -
-
-A string describing the task to be performed. Options are:
-
-
-
'scf'
-
-
-
-
-
'nscf'
-
-
-
-
-
'bands'
-
-
-
-
-
'relax'
-
-
-
-
-
'md'
-
-
-
-
-
'vc-relax'
-
-
-
-
-
'vc-md'
-
-
-
-
-(vc = variable-cell).
-
-
- - - - - - - - - - - -
titleCHARACTER
Default: ' ' - 
-reprinted on output.
-
- - - - - - - - - - - -
verbosityCHARACTER
Default: 'low' -
-
-Currently two verbosity levels are implemented:
-
-
-
'high'
-
-
-
-
-
'low'
-
-
-
-
-'debug' and 'medium' have the same effect as 'high';
-'default' and 'minimal' as 'low'
-
-
- - - - - - - - - - - -
restart_modeCHARACTER
Default: 'from_scratch' -
-
 Available options are:
-
-
-
'from_scratch' :
-
-From scratch. This is the normal way to perform a PWscf calculation
-
-
-
-
'restart' :
-
-From previous interrupted run. Use this switch only if you want to
-continue, using the same number of processors and parallelization,
-an interrupted calculation. Do not use to start a new one, or to
-perform a non-scf calculations.  Works only if the calculation was
-cleanly stopped using variable max_seconds, or by user request
-with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
-"outdir"; see variables prefix, outdir). The default for
-startingwfc and startingpot is set to 'file'.
-
-
-
- - - - - - - -
wf_collectLOGICAL
 OBSOLETE - NO LONGER IMPLEMENTED
-
- - - - - - - - - - - -
nstepINTEGER
Default: -1 if calculation == 'scf', 'nscf', 'bands'; -50 for the other cases - 
-number of molecular-dynamics or structural optimization steps
-performed in this run. If set to 0, the code performs a quick
-"dry run", stopping just after initialization. This is useful
-to check for input correctness and to have the summary printed.
-NOTE: in MD calculations, the code will perform "nstep" steps
-even if restarting from a previously interrupted calculation.
-
- - - - - - - - - - - -
iprintINTEGER
Default: write only at convergence - 
-When calculation == 'md' (molecular dynamics)
-trajectory is written every iprint md steps.
-
- - - - - - - - - - - -
tstressLOGICAL
Default: .false. - 
-calculate stress. It is set to .TRUE. automatically if
-calculation == 'vc-md' or 'vc-relax'
-
- - - - - - - -
tprnforLOGICAL
-calculate forces. It is set to .TRUE. automatically if
-calculation == 'relax','md','vc-md'
-
- - - - - - - - - - - -
dtREAL
Default: 20.D0 - 
-time step for molecular dynamics, in Rydberg atomic units
-(1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
- Hartree atomic units, half that much!!!)
-
- - - - - - - - - - - -
outdirCHARACTER
Default: -value of the ESPRESSO_TMPDIR environment variable if set; -current directory ('./') otherwise - 
-input, temporary, output files are found in this directory,
-see also wfcdir
-
- - - - - - - - - - - -
wfcdirCHARACTER
Default: same as outdir - 
-This directory specifies where to store files generated by
-each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
-machines without a parallel file system: set wfcdir to
-a local file system, while outdir should be a parallel
-or network file system, visible to all processors. Beware:
-in order to restart from interrupted runs, or to perform
-further calculations using the produced data files, you
-may need to copy files to outdir. Works only for pw.x.
-
- - - - - - - - - - - -
prefixCHARACTER
Default: 'pwscf' - 
-prepended to input/output filenames:
-prefix.wfc, prefix.rho, etc.
-
- - - - - - - -
lkpoint_dirLOGICAL
-OBSOLETE - NO LONGER IMPLEMENTED
-
- - - - - - - - - - - -
max_secondsREAL
Default: 1.D+7, or 150 days, i.e. no time limit - 
-Jobs stops after max_seconds CPU time. Use this option
-in conjunction with option restart_mode if you need to
-split a job too long to complete into shorter jobs that
-fit into your batch queues.
-
- - - - - - - - - - - -
etot_conv_thrREAL
Default: 1.0D-4 - 
-Convergence threshold on total energy (a.u) for ionic
-minimization: the convergence criterion is satisfied
-when the total energy changes less than etot_conv_thr
-between two consecutive scf steps. Note that etot_conv_thr
-is extensive, like the total energy.
-See also forc_conv_thr - both criteria must be satisfied
-
- - - - - - - - - - - -
forc_conv_thrREAL
Default: 1.0D-3 - 
-Convergence threshold on forces (a.u) for ionic minimization:
-the convergence criterion is satisfied when all components of
-all forces are smaller than forc_conv_thr.
-See also etot_conv_thr - both criteria must be satisfied
-
- - - - - - - - - - - -
disk_ioCHARACTER
Default: see below -
-
-Specifies the amount of disk I/O activity:
-(only for binary files and xml data file in data directory;
-other files printed at each molecular dynamics / structural
-optimization step are not controlled by this option )
-
-
-
'high' :
-
-save charge to disk at each SCF step,
-keep wavefunctions on disk (in "distributed" format),
-save mixing data as well.
-Do not use this option unless you have a good reason!
-It is no longer needed to specify 'high' in order to be able
-to restart from an interrupted calculation (see restart_mode)
-
-
-
-
'medium' :
-
-save charge to disk at each SCF step,
-keep wavefunctions on disk only if more than one k-point,
-per process is present, otherwise keep them in memory;
-save them to disk only at the end (in "portable" format)
-
-
-
-
'low' :
-
-save charge to disk at each SCF step,
-keep wavefunctions in memory (for all k-points),
-save them to disk only at the end (in "portable" format).
-Reduces I/O but increases memory wrt the previous cases
-
-
-
-
'nowf' :
-
-save to disk only the xml data file and the charge density
-at convergence, never save wavefunctions. Restarting from
-an interrupted calculation is not possible with this option.
-
-
-
-
'minimal' :
-
-save to disk only the xml data file at convergence
-
-
-
-
'none' :
-
-do not save anything to disk
-
-
-
-Default is 'low' for the scf case, 'medium' otherwise.
-Note that the needed RAM increases as disk I/O decreases
-
-
- - - - - - - - - - - -
pseudo_dirCHARACTER
Default: -value of the $ESPRESSO_PSEUDO environment variable if set; -'$HOME/espresso/pseudo/' otherwise - 
-directory containing pseudopotential files
-
- - - - - - - - - - - -
tefieldLOGICAL
Default: .FALSE. - 
-If .TRUE. a saw-like potential simulating an electric field
-is added to the bare ionic potential. See variables edir,
-eamp, emaxpos, eopreg for the form and size of
-the added potential.
-
- - - - - - - - - - - -
dipfieldLOGICAL
Default: .FALSE. - 
-If .TRUE. and tefield==.TRUE. a dipole correction is also
-added to the bare ionic potential - implements the recipe
-of L. Bengtsson, PRB 59, 12301 (1999). See variables edir,
-emaxpos, eopreg for the form of the correction. Must
-be used ONLY in a slab geometry, for surface calculations,
-with the discontinuity FALLING IN THE EMPTY SPACE.
-
- - - - - - - - - - - -
lelfieldLOGICAL
Default: .FALSE. - 
-If .TRUE. a homogeneous finite electric field described
-through the modern theory of the polarization is applied.
-This is different from tefield == .true. !
-
- - - - - - - - - - - -
nberrycycINTEGER
Default: 1 - 
-In the case of a finite electric field  ( lelfield == .TRUE. )
-it defines the number of iterations for converging the
-wavefunctions in the electric field Hamiltonian, for each
-external iteration on the charge density
-
- - - - - - - - - - - -
lorbmLOGICAL
Default: .FALSE. - 
-If .TRUE. perform orbital magnetization calculation.
-If finite electric field is applied (lelfield==.true.) only Kubo terms are computed
-[for details see New J. Phys. 12, 053032 (2010), doi:10.1088/1367-2630/12/5/053032].
-
-The type of calculation is 'nscf' and should be performed on an automatically
-generated uniform grid of k points.
-
-Works ONLY with norm-conserving pseudopotentials.
-
- - - - - - - - - - - -
lberryLOGICAL
Default: .FALSE. - 
-If .TRUE. perform a Berry phase calculation.
-See the header of PW/src/bp_c_phase.f90 for documentation.
-
- - - - - - - -
gdirINTEGER
-For Berry phase calculation: direction of the k-point
-strings in reciprocal space. Allowed values: 1, 2, 3
-1=first, 2=second, 3=third reciprocal lattice vector
-For calculations with finite electric fields
-(lelfield==.true.) "gdir" is the direction of the field.
-
- - - - - - - -
nppstrINTEGER
-For Berry phase calculation: number of k-points to be
-calculated along each symmetry-reduced string.
-The same for calculation with finite electric fields
-(lelfield==.true.).
-
- - - - - - - - - - - - - - - -
gateLOGICAL
Default: .FALSE. -
See: -zgate, relaxz, block, block_1, block_2, block_height -
-In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE.
-represents the counter charge (i.e. -tot_charge) not by a homogeneous
-background charge but with a charged plate, which is placed at zgate
-(see below). Details of the gate potential can be found in
-T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014).
-Note, that in systems which are not symmetric with respect to the plate,
-one needs to enable the dipole correction! (dipfield=.true.).
-Currently, symmetry can be used with gate=.true. but carefully check
-that no symmetry is included which maps z to -z even if in principle one
-could still use them for symmetric systems (i.e. no dipole correction).
-For nosym=.false. verbosity is set to 'high'.
-Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
-
- - - - - - - - - - - - - - - -
twochemLOGICAL
Default: .FALSE. -
See: -nelec_cond, nbnd_cond, degauss_cond -
-IF .TRUE. , a two chemical potential calculation for the simulation of
-photoexcited systems is performed, constraining a fraction of the
-electrons in the conduction manifold.
-See G. Marini, M. Calandra; PRB 104, 144103 (2021).
-Note: requires occupations to be set to 'smearing'.
-
- - - - - - - - - - - -
lfcpLOGICAL
Default: .FALSE. - 
-If .TRUE. perform a constant bias potential (constant-mu) calculation
-for a system with ESM method. See the header of PW/src/fcp_module.f90
-for documentation. To perform the calculation, you must set a namelist FCP.
-
-NB:
-- The total energy displayed in output includes the potentiostat
-  contribution (-mu*N).
-- calculation must be 'relax' or 'md'.
-- assume_isolated = 'esm' and esm_bc = 'bc2' or 'bc3' must be set
-  in SYSTEM namelist.
-- ESM-RISM is also supported (assume_isolated = 'esm' and esm_bc = 'bc1'
-  and trism = .TRUE.).
-- ignore_wolfe is always .TRUE., for BFGS.
-
- - - - - - - - - - - -
trismLOGICAL
Default: .FALSE. - 
-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 RISM and a card SOLVENTS.
-
-If assume_isolated = 'esm' and 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 mixing_beta is 0.2
-for both 3D-RISM and Laue-RISM.
-
-For structural relaxation with BFGS,
-ignore_wolfe is always .TRUE. .
-
- -
- - - -

Namelist: &SYSTEM -

- - - - - - - - - - -
ibravINTEGER
Status: REQUIRED - 
-  Bravais-lattice index. Optional only if space_group is set.
-  If ibrav /= 0, specify EITHER [ celldm(1)-celldm(6) ]
-  OR [ A, B, C, cosAB, cosAC, 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 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 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 CELL_PARAMETERS and ATOMIC_POSITIONS
-
-ibrav      structure                   celldm(2)-celldm(6)
-                                     or: b,c,cosbc,cosac,cosab
-  0          free
-      crystal axis provided in input: see card 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
-
- -
-

Either: -

- - - - - - - - - - -
celldm(i), i=1,6REAL
See:ibrav
-Crystallographic constants - see the ibrav variable.
-Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both.
-Only needed values (depending on "ibrav") must be specified
-alat = celldm(1) is the lattice parameter "a" (in BOHR)
-If ibrav==0, only celldm(1) is used if present;
-cell vectors are read from card CELL_PARAMETERS
-
- -

Or: -

- - - - - - - - - - -
-A, B, C, cosAB, cosAC, cosBCREAL
See:ibrav
-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 ibrav.
-Specify either these OR celldm but NOT both.
-Only needed values (depending on ibrav) must be specified.
-
-The lattice parameter alat = A (in ANGSTROM ).
-
-If ibrav == 0, only A is used if present, and
-cell vectors are read from card CELL_PARAMETERS.
-
- -
- - - - - - - - - - -
natINTEGER
Status: REQUIRED - 
-number of atoms in the unit cell (ALL atoms, except if
-space_group is set, in which case, INEQUIVALENT atoms)
-
- - - - - - - - - - - -
ntypINTEGER
Status: REQUIRED - 
-number of types of atoms in the unit cell
-
- - - - - - - - - - - -
nbndINTEGER
Default: -for an insulator, nbnd = number of valence bands -(nbnd = # of electrons /2); -
for a metal, 20% more (minimum 4 more) - 
-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
-
- - - - - - - - - - - -
nbnd_condINTEGER
Default: -nbnd_cond = nbnd - # of electrons / 2 in the collinear case; - nbnd_cond = nbnd - # of electrons in the noncollinear case. - 
-Number of electronic states in the conduction manifold
-for a two chemical-potential calculation (twochem=.true.).
-
- - - - - - - - - - - -
tot_chargeREAL
Default: 0.0 - 
-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.
-
- - - - - - - - - - - -
starting_charge(i), i=1,ntypREAL
Default: 0.0 - 
-starting charge on atomic type 'i',
-to create starting potential with startingpot = 'atomic'.
-
- - - - - - - - - - - -
tot_magnetizationREAL
Default: -10000 [unspecified] - 
-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.
-
- - - - - - - - - - - -
starting_magnetization(i), i=1,ntypREAL
Default: 0 - 
-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
-tot_magnetization for LSDA, 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.
-
-NOTE 1: 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.
-
-NOTE 2: If you fix the magnetization with
-tot_magnetization, do not specify starting_magnetization.
-
-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.).
-
- - - - - - - - - - - -
ecutwfcREAL
Status: REQUIRED - 
-kinetic energy cutoff (Ry) for wavefunctions
-
- - - - - - - - - - - -
ecutrhoREAL
Default: 4 * ecutwfc - 
-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 ecutwfc, typically).
-PAW datasets can often be used at 4*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.
-
- - - - - - - - - - - -
ecutfockREAL
Default: ecutrho - 
-Kinetic energy cutoff (Ry) for the exact exchange operator in
-EXX type calculations. By default this is the same as 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. 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.
-
- - - - - - - -
-nr1, nr2, nr3INTEGER
-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 ecutrho)
-Note: you must specify all three dimensions for this setting to
-be used.
-
- - - - - - - -
-nr1s, nr2s, nr3sINTEGER
-Three-dimensional mesh for wavefunction FFT and for the smooth
-part of charge density ( smooth grid ).
-Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )
-Note: you must specify all three dimensions for this setting to
-be used.
-
- - - - - - - - - - - -
nosymLOGICAL
Default: .FALSE. - 
-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 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
-
- - - - - - - - - - - -
nosym_evcLOGICAL
Default: .FALSE. - 
-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 noinv=.true. is specified.
-This option differs from 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!)
-
- - - - - - - - - - - -
noinvLOGICAL
Default: .FALSE. - 
-if (.TRUE.) disable the usage of k => -k symmetry
-(time reversal) in k-point generation
-
- - - - - - - - - - - -
no_t_revLOGICAL
Default: .FALSE. - 
-if (.TRUE.) disable the usage of magnetic symmetry operations
-that consist in a rotation + time reversal.
-
- - - - - - - - - - - -
force_symmorphicLOGICAL
Default: .FALSE. - 
-if (.TRUE.) force the symmetry group to be symmorphic by disabling
-symmetry operations having an associated fractionary translation
-
- - - - - - - - - - - -
use_all_fracLOGICAL
Default: .FALSE. - 
-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.
-
- - - - - - - -
occupationsCHARACTER
-
 Available options are:
-
-
-
'smearing' :
-
-gaussian smearing for metals;
-see variables smearing and degauss
-
-
-
-
'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 K_POINTS).
-Well suited for calculation of DOS,
-less so (because not variational) for
-force/optimization/dynamics calculations.
-
-
-
-
'tetrahedra_lin' :
-
-Original linear tetrahedron method.
-To be used only as a reference;
-the optimized tetrahedron method is more efficient.
-
-
-
-
'tetrahedra_opt' :
-
-Optimized tetrahedron method:
-see M. Kawamura, PRB 89, 094515 (2014).
-Can be used for phonon calculations as well.
-
-
-
-
'fixed' :
-
-for insulators with a gap
-
-
-
-
'from_input' :
-
-The occupation are read from input file,
-card OCCUPATIONS. Option valid only for a
-single k-point, requires nbnd to be set
-in input. Occupations should be consistent
-with the value of tot_charge.
-
-
-
- - - - - - - - - - - -
one_atom_occupationsLOGICAL
Default: .FALSE. - 
-This flag is used for isolated atoms (nat=1) together with
-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
-(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
-starting_spin_angle to .TRUE..
-
- - - - - - - - - - - -
starting_spin_angleLOGICAL
Default: .FALSE. - 
-In the spin-orbit case when domag=.TRUE., by default,
-the starting wavefunctions are initialized as in scalar
-relativistic noncollinear case without spin-orbit.
-
-By setting starting_spin_angle=.TRUE. this behaviour can
-be changed and the initial wavefunctions are radial
-functions multiplied by spin-angle functions.
-
-When domag=.FALSE. the initial wavefunctions are always
-radial functions multiplied by spin-angle functions
-independently from this flag.
-
-When lspinorb is .FALSE. this flag is not used.
-
- - - - - - - - - - - -
degauss_condREAL
Default: 0.D0 Ry - 
-value of the gaussian spreading (Ry) for brillouin-zone
-integration in the conduction manifold in a two-chemical
-potential calculation (twochem=.true.).
-
- - - - - - - - - - - -
nelec_condREAL
Default: 0.D0 - 
-Number of electrons placed in the conduction manifold in a two-chemical
-potential calculation (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.
-
- - - - - - - - - - - -
degaussREAL
Default: 0.D0 Ry - 
-value of the gaussian spreading (Ry) for brillouin-zone
-integration in metals.
-
- - - - - - - - - - - -
smearingCHARACTER
Default: 'gaussian' -
-
-Available options are:
-
-
-
'gaussian', 'gauss' :
-
-ordinary Gaussian spreading (Default)
-
-
-
-
'methfessel-paxton', 'm-p', 'mp' :
-
-Methfessel-Paxton first-order spreading
-(see PRB 40, 3616 (1989)).
-
-
-
-
'marzari-vanderbilt', 'cold', 'm-v', 'mv' :
-
-Marzari-Vanderbilt-DeVita-Payne cold smearing
-(see PRL 82, 3296 (1999))
-
-
-
-
'fermi-dirac', 'f-d', 'fd' :
-
-smearing with Fermi-Dirac function
-
-
-
- - - - - - - - - - - -
nspinINTEGER
Default: 1 - 
-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 nspin in this case;
-             specify noncolin=.TRUE. instead
-
- - - - - - - - - - - -
sic_gammaREAL
Default: 0 - 
-Strength of the gammaDFT potential.
-
- - - - - - - -
pol_typeCHARACTER
-
-Type of polaron in gammaDFT.
-
-
-
'e' :
-
 electron polaron
-
-
-
-
'h' :
-
 hole polaron
-
-
-
- - - - - - - - - - - -
sic_energyLOGICAL
Default: .false. - 
-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.
-
- - - - - - - - - - - -
sci_vbREAL
Default: 0 - 
-Valence band shift (in eV) through self-consistent
-scissor operator. When performing gammaDFT calculations
-of polarons, the polaron level is not shifted.
-
- - - - - - - - - - - -
sci_cbREAL
Default: 0 - 
-Conduction band band shift (in eV) through self-consistent
-scissor operator. When performing gammaDFT calculations
-of polarons, the polaron level is not shifted.
-
- - - - - - - - - - - -
noncolinLOGICAL
Default: .false. - 
-if .true. the program will perform a noncollinear calculation.
-
- - - - - - - - - - - - - - -
ecfixedREAL
Default: 0.0 -
See:q2sigma
- - - - - - - - - - - - - - -
qcutzREAL
Default: 0.0 -
See:q2sigma
- - - - - - - - - - - -
q2sigmaREAL
Default: 0.1 - 
-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
-
- - - - - - - - - - - -
input_dftCHARACTER
Default: read from pseudopotential files - 
-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!
-
- - - - - - - - - - - -
aceLOGICAL
Default: true - 
-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)
-
- - - - - - - - - - - -
exx_fractionREAL
Default: it depends on the specified functional - 
-Fraction of EXX for hybrid functional calculations. In the case of
-input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP'
-the exx_fraction default value is 0.20.
-
- - - - - - - - - - - -
screening_parameterREAL
Default: 0.106 - 
-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
-
- - - - - - - - - - - -
exxdiv_treatmentCHARACTER
Default: 'gygi-baldereschi' -
-
-Specific for EXX. It selects the kind of approach to be used
-for treating the Coulomb potential divergencies at small q vectors.
-
-
-
'gygi-baldereschi' :
-
-appropriate for cubic and quasi-cubic supercells
-
-
-
-
'vcut_spherical' :
-
-appropriate for cubic and quasi-cubic supercells
-(untested for non-orthogonal crystal axis)
-
-
-
-
'vcut_ws' :
-
-appropriate for strongly anisotropic supercells, see also ecutvcut
-(untested for non-orthogonal crystal axis)
-
-
-
-
'none' :
-
-sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
-
-
-
- - - - - - - - - - - -
x_gamma_extrapolationLOGICAL
Default: .true. - 
-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.
-
- - - - - - - - - - - - - - - -
ecutvcutREAL
Default: 0.0 Ry -
See:exxdiv_treatment
-Reciprocal space cutoff for correcting Coulomb potential
-divergencies at small q vectors.
-
- - - - - - - -
-nqx1, nqx2, nqx3INTEGER
-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.
-
- - - - - - - - - - - -
localization_thrREAL
Default: 0.0 - 
-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
-
- - - - - - - - - - - -
Hubbard_occ(ityp,i), (ityp,i) = (1,1) . . . (ntyp,3) - REAL
Default: read from pseudopotentials - 
-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)
-
- - - - - - - - - - - -
Hubbard_alpha(i), i=1,ntypREAL
Default: 0.D0 for all species - 
-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.
-
- - - - - - - - - - - -
Hubbard_beta(i), i=1,ntypREAL
Default: 0.D0 for all species - 
-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).
-
- - - - - - - - - - - -
starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp) = (1,1,1) . . . (2*lmax+1,nspin or npol,ntyp) - REAL
Default: -1.d0 that means NOT SET - 
-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.
-
- - - - - - - - - - - - - - - -
dmftLOGICAL
Default: .FALSE. -
Status: -Requires compilation with hdf5 support - 
-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 electron_maxstep = 1.
-K_POINTS have to be identical and given explicitly with nosym.
-
- - - - - - - - - - - -
dmft_prefixCHARACTER
Default: prefix - 
-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)]
-
- - - - - - - - - - - -
ensemble_energiesLOGICAL
Default: .false. - 
-If 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.
-input_dft must be set to a BEEF-type functional
-(e.g. input_dft = 'BEEF-vdW')
-
- - - - - - - -
edirINTEGER
-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;
-edir = 1, 2 or 3. Used only if tefield is .TRUE.
-
- - - - - - - - - - - -
emaxposREAL
Default: 0.5D0 - 
-Position of the maximum of the saw-like potential along crystal
-axis edir, within the  unit cell (see below), 0 < emaxpos < 1
-Used only if tefield is .TRUE.
-
- - - - - - - - - - - -
eopregREAL
Default: 0.1D0 - 
-Zone in the unit cell where the saw-like potential decreases.
-( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE.
-
- - - - - - - - - - - -
eampREAL
Default: 0.001 a.u. - 
-Amplitude of the electric field, in ***Hartree*** a.u.;
-1 a.u. = 51.4220632*10^10 V/m. Used only if tefield==.TRUE.
-The saw-like potential increases with slope eamp in the
-region from (emaxpos+eopreg-1) to (emaxpos), then decreases
-to 0 until (emaxpos+eopreg), in units of the crystal
-vector edir. Important: the change of slope of this
-potential must be located in the empty region, or else
-unphysical forces will result.
-
- - - - - - - -
angle1(i), i=1,ntypREAL
-The angle expressed in degrees between the initial
-magnetization and the z-axis. For noncollinear calculations
-only; index i runs over the atom types.
-
- - - - - - - -
angle2(i), i=1,ntypREAL
-The angle expressed in degrees between the projection
-of the initial magnetization on x-y plane and the x-axis.
-For noncollinear calculations only.
-
- - - - - - - -
lforcetLOGICAL
-When starting a non collinear calculation using an existing density
-file from a collinear lsda calculation assumes previous density points in
-z direction and rotates it in the direction described by angle1 and
-angle2 variables for atomic type 1
-
- - - - - - - - - - - - - - - -
constrained_magnetizationCHARACTER
Default: 'none' -
See: -lambda, fixed_magnetization -
-
-Used to perform constrained calculations in magnetic systems.
-Currently available choices:
-
-
-
'none' :
-
-no constraint
-
-
-
-
'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 tot_magnetization for LSDA
-
-
-
-
'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
-
-
-
-
'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.
-
-
-
-
'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
-
-
-
-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)
-
-
- - - - - - - - - - - - - - - -
fixed_magnetization(i), i=1,3REAL
Default: 0.d0 -
See:constrained_magnetization
-total magnetization vector (x,y,z components) to be kept
-fixed when constrained_magnetization=='total'
-
- - - - - - - - - - - - - - - -
lambdaREAL
Default: 1.d0 -
See:constrained_magnetization
-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
-
- - - - - - - - - - - -
reportINTEGER
Default: -1 - 
-determines when atomic magnetic moments are printed on output:
-report = 0  never
-report =-1  at the beginning of the scf and at convergence
-report = N  as -1, plus every N scf iterations
-
- - - - - - - -
lspinorbLOGICAL
-if .TRUE. the noncollinear code can use a pseudopotential with
-spin-orbit.
-
- - - - - - - - - - - -
assume_isolatedCHARACTER
Default: 'none' -
-
-Used to perform calculation assuming the system to be
-isolated (a molecule or a cluster in a 3D supercell).
-
-Currently available choices:
-
-
-
'none' :
-
-(default): regular periodic calculation w/o any correction.
-
-
-
-
'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 (ibrav=1,2,3).
-Theory: G.Makov, and M.C.Payne,
-     "Periodic boundary conditions in ab initio
-     calculations" , PRB 51, 4014 (1995).
-
-
-
-
'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.
-
-
-
-
'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 esm_bc to
-choose boundary conditions). If between two
-electrodes, an optional electric field
-(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
-     cell_dofree='2Dxy' or other parameters so that
-     c-vector along z-axis should not be moved.
-
-See esm_bc, esm_efield, esm_w, esm_nfit.
-
-
-
-
'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 cell_dofree= '2Dxy' in a vc-relax calculation.
-
-
-
- - - - - - - - - - - - - - - -
esm_bcCHARACTER
Default: 'pbc' -
See:assume_isolated
-
-If assume_isolated = 'esm', determines the boundary
-conditions used for either side of the slab.
-
-Currently available choices:
-
-
-
'pbc' :
-
 (default): regular periodic calculation (no ESM).
-
-
-
-
'bc1' :
-
 Vacuum-slab-vacuum (open boundary conditions).
-
-
-
-
'bc2' :
-
-Metal-slab-metal (dual electrode configuration).
-See also esm_efield.
-
-
-
-
'bc3' :
-
 Vacuum-slab-metal
-
-
-
- - - - - - - - - - - - - - - -
esm_wREAL
Default: 0.d0 -
See:assume_isolated
-If 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] ).
-
- - - - - - - - - - - - - - - -
esm_efieldREAL
Default: 0.d0 -
See:assume_isolated
-If assume_isolated = 'esm' and esm_bc = 'bc2', gives the
-magnitude of the electric field [Ry/a.u.] to be applied
-between semi-infinite ESM electrodes.
-
- - - - - - - - - - - - - - - -
esm_nfitINTEGER
Default: 4 -
See:assume_isolated
-If assume_isolated = 'esm', gives the number of z-grid points
-for the polynomial fit along the cell edge.
-
- - - - - - - - - - - -
lgcscfLOGICAL
Default: .FALSE. - 
-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).
-- assume_isolated = 'esm' and esm_bc = 'bc2' or 'bc3' must be set
-  in SYSTEM namelist.
-- ESM-RISM is also supported (assume_isolated = 'esm' and esm_bc = 'bc1'
-  and trism = .TRUE.).
-- mixing_mode has to be 'TF' or 'local-TF', also its default is 'TF.'
-- The default of mixing_beta is 0.1 with ESM-RISM, 0.2 without ESM-RISM.
-- The default of diago_thr_init is 1.D-5.
-- diago_full_acc is always .TRUE. .
-- diago_rmm_conv is always .TRUE. .
-
- - - - - - - - - - - -
gcscf_muREAL
Status: REQUIRED - 
-The target Fermi energy (eV) of GC-SCF. One can start
-with appropriate total charge of the system by giving tot_charge .
-
- - - - - - - - - - - -
gcscf_conv_thrREAL
Default: 1.D-2 - 
-Convergence threshold of Fermi energy (eV) for GC-SCF.
-
- - - - - - - - - - - -
gcscf_betaREAL
Default: 0.05D0 - 
-Mixing factor for GC-SCF.
-Larger values are recommended,
-if systems with small DOS on Fermi surface as graphite.
-
- - - - - - - - - - - - - - - -
vdw_corrCHARACTER
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 -
-
-Type of Van der Waals correction. Allowed values:
-
-
-
'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' :
-
-Semiempirical Grimme's DFT-D2. Optional variables:
-london_s6, london_rcut, london_c6, 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
-
-
-
-
'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' :
-
-Semiempirical Grimme's DFT-D3. Optional variables:
-dftd3_version, dftd3_threebody
-S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1063/1.3382344
-
-
-
-
'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' :
-
-Tkatchenko-Scheffler dispersion corrections with first-principle derived
-C6 coefficients.
-Optional variables: ts_vdw_econv_thr, ts_vdw_isolated
-See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).
-
-
-
-
'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' :
-
-Many-body dipersion (MBD) correction to long-range interactions.
-Optional variables: ts_vdw_isolated
-A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140
-18A508 (2014).
-
-
-
-
'XDM', 'xdm' :
-
-Exchange-hole dipole-moment model. Optional variables: xdm_a1, 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
-
-
-
 Note that non-local functionals (eg vdw-DF) are NOT specified here but in input_dft
-
-
- - - - - - - - - - - - - - -
londonLOGICAL
Default: .FALSE. -
Status: -OBSOLESCENT, same as vdw_corr='DFT-D' -
- - - - - - - - - - - -
london_s6REAL
Default: 0.75 - 
-global scaling parameter for DFT-D. Default is good for PBE.
-
- - - - - - - - - - - -
london_c6(i), i=1,ntypREAL
Default: standard Grimme-D2 values - 
-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 )
-
- - - - - - - - - - - -
london_rvdw(i), i=1,ntypREAL
Default: standard Grimme-D2 values - 
-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 )
-
- - - - - - - - - - - -
london_rcutREAL
Default: 200 - 
-cutoff radius (a.u.) for dispersion interactions
-
- - - - - - - - - - - -
dftd3_versioninteger
Default: 3 -
-
-Version of Grimme implementation of Grimme-D3:
-
-
-
dftd3_version = 2 :
-
-Original Grimme-D2 parametrization
-
-
-
-
dftd3_version = 3 :
-
-Grimme-D3 (zero damping)
-
-
-
-
dftd3_version = 4 :
-
-Grimme-D3 (BJ damping)
-
-
-
-
dftd3_version = 5 :
-
-Grimme-D3M (zero damping)
-
-
-
-
dftd3_version = 6 :
-
-Grimme-D3M (BJ damping)
-
-
-
-NOTE: not all functionals are parametrized.
-
-
- - - - - - - - - - - -
dftd3_threebodyLOGICAL
Default: TRUE - 
-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.
-
- - - - - - - - - - - -
ts_vdw_econv_thrREAL
Default: 1.D-6 - 
-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
-
- - - - - - - - - - - -
ts_vdw_isolatedLOGICAL
Default: .FALSE. - 
-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.
-
- - - - - - - - - - - - - - -
xdmLOGICAL
Default: .FALSE. -
Status: -OBSOLESCENT, same as vdw_corr='xdm' -
- - - - - - - - - - - -
xdm_a1REAL
Default: 0.6836 - 
-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:
-   http://schooner.chem.dal.ca/wiki/XDM
-   A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
-   doi:10.1063/1.4705760
-
- - - - - - - - - - - -
xdm_a2REAL
Default: 1.5045 - 
-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:
-   http://schooner.chem.dal.ca/wiki/XDM
-   A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
-   doi:10.1063/1.4705760
-
- - - - - - - - - - - -
space_groupINTEGER
Default: 0 - 
-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 uniqueb,
-origin_choice, rhombohedral
-
- - - - - - - - - - - -
uniquebLOGICAL
Default: .FALSE. - 
-Used only for monoclinic lattices. If .TRUE. the b
-unique 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.
-
- - - - - - - - - - - -
origin_choiceINTEGER
Default: 1 - 
-Used only for space groups that in the ITA allow
-the use of two different origins. origin_choice=1,
-means the first origin, while origin_choice=2 is the
-second origin.
-
- - - - - - - - - - - -
rhombohedralLOGICAL
Default: .TRUE. - 
-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 ibrav=5 is used in both cases.
-
- -
-

variables used only if gate = .TRUE. -

- - - - - - - - - - -
zgateREAL
Default: 0.5 - 
-used only if gate = .TRUE.
-Specifies the position of the charged plate which represents
-the counter charge in doped systems (tot_charge .ne. 0).
-In units of the unit cell length in z direction, zgate in ]0,1[
-Details of the gate potential can be found in
-T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014).
-
- - - - - - - - - - - -
relaxzLOGICAL
Default: .FALSE. - 
-used only if 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 (block=.TRUE.) to avoid the atoms moving to
-the position of the plate or the dipole of the dipole
-correction (dipfield=.TRUE.).
-
- - - - - - - - - - - -
blockLOGICAL
Default: .FALSE. - 
-used only if 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 block_1 to block_2 and
-has a height of block_height.
-If dipfield = .TRUE. then eopreg is used for a smooth increase and
-decrease of the potential barrier.
-
- - - - - - - - - - - -
block_1REAL
Default: 0.45 - 
-used only if gate = .TRUE. and block = .TRUE.
-lower beginning of the potential barrier, in units of the
-unit cell size along z, block_1 in ]0,1[
-
- - - - - - - - - - - -
block_2REAL
Default: 0.55 - 
-used only if gate = .TRUE. and block = .TRUE.
-upper beginning of the potential barrier, in units of the
-unit cell size along z, block_2 in ]0,1[
-
- - - - - - - - - - - -
block_heightREAL
Default: 0.1 - 
-used only if gate = .TRUE. and block = .TRUE.
-Height of the potential barrier in Rydberg.
-
- -
- - - - - - - - - - -
nextffieldINTEGER
Default: 0 - 
-Number of activated external ionic force fields.
-See Doc/ExternalForceFields.tex for further explanation and parameterizations
-
- -
- - - -

Namelist: &ELECTRONS -

- - - - - - - - - - -
electron_maxstepINTEGER
Default: 100 - 
-maximum number of iterations in a scf step. If exact exchange is active,
-this will affect the inner loops.
-
- - - - - - - - - - - -
exx_maxstepINTEGER
Default: 100 - 
-maximum number of outer iterations in a scf calculation with exact exchange.
-
- - - - - - - - - - - -
scf_must_convergeLOGICAL
Default: .TRUE. - 
-If .false. do not stop molecular dynamics or ionic relaxation
-when electron_maxstep is reached. Use with care.
-
- - - - - - - - - - - -
conv_thrREAL
Default: 1.D-6 - 
-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 diago_thr_init
-
- - - - - - - - - - - -
adaptive_thrLOGICAL
Default: .FALSE - 
-If .TRUE. this turns on the use of an adaptive conv_thr for
-the inner scf loops when using EXX.
-
- - - - - - - - - - - -
conv_thr_initREAL
Default: 1.D-3 - 
-When adaptive_thr = .TRUE. this is the convergence threshold
-used for the first scf cycle.
-
- - - - - - - - - - - -
conv_thr_multiREAL
Default: 1.D-1 - 
-When adaptive_thr = .TRUE. the convergence threshold for
-each scf cycle is given by:
-max( conv_thr, conv_thr_multi * dexx )
-
- - - - - - - - - - - -
mixing_modeCHARACTER
Default: 'plain' -
-
 Available options are:
-
-
-
'plain' :
-
 charge density Broyden mixing
-
-
-
-
'TF' :
-
-as above, with simple Thomas-Fermi screening
-(for highly homogeneous systems)
-
-
-
-
'local-TF' :
-
-as above, with local-density-dependent TF screening
-(for highly inhomogeneous systems)
-
-
-
- - - - - - - - - - - -
mixing_betaREAL
Default: 0.7D0 - 
-mixing factor for self-consistency
-
- - - - - - - - - - - -
mixing_ndimINTEGER
Default: 8 - 
-number of iterations used in mixing scheme.
-If you are tight with memory, you may reduce it to 4 or so.
-
- - - - - - - - - - - -
mixing_fixed_nsINTEGER
Default: 0 - 
-For DFT+U : number of iterations with fixed ns ( ns is the
-atomic density appearing in the Hubbard term ).
-
- - - - - - - - - - - -
diagonalizationCHARACTER
Default: 'david' -
-
 Available options are:
-
-
-
'david' :
-
-Davidson iterative diagonalization with overlap matrix
-(default). Fast, may in some rare cases fail.
-
-
-
-
'cg' :
-
-Conjugate-gradient-like band-by-band diagonalization.
-MUCH slower than 'david' but uses less memory and is
-(a little bit) more robust.
-
-
-
-
'ppcg' :
-
-PPCG iterative diagonalization
-
-
-
-
'paro', 'ParO' :
-
-ParO iterative diagonalization
-
-
-
-
'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:  diago_rmm_ndim and diago_rmm_conv
-
-
-
- - - - - - - -
diago_thr_initREAL
-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 (conv_thr/N elec)/10.
-
- - - - - - - -
diago_cg_maxiterINTEGER
-For conjugate gradient diagonalization:  max number of iterations
-
- - - - - - - -
diago_ppcg_maxiterINTEGER
-For ppcg diagonalization:  max number of iterations
-
- - - - - - - - - - - -
diago_david_ndimINTEGER
Default: 2 - 
-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
-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
-
- - - - - - - - - - - -
diago_rmm_ndimINTEGER
Default: 4 - 
-For RMM-DIIS diagonalization: dimension of workspace
-(number of wavefunction packets, at least 2 needed).
-
- - - - - - - - - - - -
diago_rmm_convLOGICAL
Default: .FALSE. - 
-If .TRUE., RMM-DIIS is performed up to converge.
-If .FALSE., RMM-DIIS is performed only once.
-
- - - - - - - - - - - -
diago_gs_nblockINTEGER
Default: 16 - 
-For RMM-DIIS diagonalization:
-blocking size of Gram-Schmidt orthogonalization
-
- - - - - - - - - - - -
diago_full_accLOGICAL
Default: .FALSE. - 
-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).
-
- - - - - - - - - - - -
efieldREAL
Default: 0.D0 - 
-Amplitude of the finite electric field (in Ry a.u.;
-1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE.
-and if k-points (K_POINTS card) are not automatic.
-
- - - - - - - - - - - -
efield_cart(i), i=1,3REAL
Default: (0.D0, 0.D0, 0.D0) - 
-Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
-cartesian axis. Used only if lelfield==.TRUE. and if
-k-points (K_POINTS card) are automatic.
-
- - - - - - - - - - - -
efield_phaseCHARACTER
Default: 'none' -
-
 Available options are:
-
-
-
'read' :
-
-set the zero of the electronic polarization (with lelfield==.true..)
-to the result of a previous calculation
-
-
-
-
'write' :
-
-write on disk data on electronic polarization to be read in another
-calculation
-
-
-
-
'none' :
-
-none of the above points
-
-
-
- - - - - - - -
startingpotCHARACTER
-
 Available options are:
-
-
-
'atomic' :
-
-starting potential from atomic charge superposition
-(default for scf, *relax, *md)
-
-
-
-
'file' :
-
-start from existing "charge-density.xml" file in the
-directory specified by variables prefix and outdir
-For nscf and bands calculation this is the default
-and the only sensible possibility.
-
-
-
- - - - - - - - - - - -
startingwfcCHARACTER
Default: 'atomic+random' -
-
 Available options are:
-
-
-
'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.
-
-
-
-
'atomic+random' :
-
-As above, plus a superimposed "randomization"
-of atomic orbitals. Prevents the "loss" of states
-mentioned above.
-
-
-
-
'random' :
-
-Start from random wfcs. Slower start of scf but safe.
-It may also reduce memory usage in conjunction with
-diagonalization='cg'.
-
-
-
-
'file' :
-
-Start from an existing wavefunction file in the
-directory specified by variables prefix and outdir.
-
-
-
- - - - - - - - - - - -
tqrLOGICAL
Default: .FALSE. - 
-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!
-
- - - - - - - - - - - -
real_spaceLOGICAL
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 -

-

-REQUIRED if calculation == 'relax', 'md', 'vc-relax', or 'vc-md' -OPTIONAL for calculation == 'scf' (only ion_positions is used) -

- - - - - - - - - - -
ion_positionsCHARACTER
Default: 'default' -
-
 Available options are:
-
-
-
'default' :
-
-if restarting, use atomic positions read from the
-restart file; in all other cases, use atomic
-positions from standard input.
-
-
-
-
'from_input' :
-
-read atomic positions from standard input, even if restarting.
-
-
-
- - - - - - - - - - - -
ion_velocitiesCHARACTER
Default: 'default' -
-
-Initial ionic velocities. Available options are:
-
-
-
'default' :
-
-start a new simulation from random thermalized
-distribution of velocities if tempw is set,
-with zero velocities otherwise; restart from
-atomic velocities read from the restart file
-
-
-
-
'from_input' :
-
-start or continue the simulation with atomic
-velocities read from standard input - see card
-ATOMIC_VELOCITIES
-
-
-
- - - - - - - -
ion_dynamicsCHARACTER
-
-Specify the type of ionic dynamics.
-
-For different type of calculation different possibilities are
-allowed and different default values apply:
-
-CASE ( calculation == 'relax' )
-
-
-
'bfgs' :
-
-(default)  use BFGS quasi-newton algorithm,
-based on the trust radius procedure,
-for structural relaxation
-
-
-
-
'damp' :
-
-use damped (quick-min Verlet)
-dynamics for structural relaxation
-Can be used for constrained
-optimisation: see CONSTRAINTS card
-
-
-
-
'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 CONSTRAINTS card
-
-
-
-CASE ( calculation == 'md' )
-
-
-
'verlet' :
-
-(default)  use Verlet algorithm to integrate
-Newton's equation. For constrained
-dynamics, see CONSTRAINTS card
-
-
-
-
'langevin' :
-
-ion dynamics is over-damped Langevin
-
-
-
-
'langevin-smc' :
-
-over-damped Langevin with Smart Monte Carlo:
-see R.J. Rossky, JCP, 69, 4628 (1978), doi:10.1063/1.436415
-
-
-
-CASE ( calculation == 'vc-relax' )
-
-
-
'bfgs' :
-
-(default)  use BFGS quasi-newton algorithm;
-cell_dynamics must be 'bfgs' too
-
-
-
-
'damp' :
-
-use damped (Beeman) dynamics for
-structural relaxation
-
-
-
-CASE ( calculation == 'vc-md' )
-
-
-
'beeman' :
-
-(default)  use Beeman algorithm to integrate
-Newton's equation
-
-
-
- - - - - - - - - - - -
pot_extrapolationCHARACTER
Default: 'atomic' -
-
-Used to extrapolate the potential from preceding ionic steps.
-
-
-
'none' :
-
 no extrapolation
-
-
-
-
'atomic' :
-
-extrapolate the potential as if it was a sum of
-atomic-like orbitals
-
-
-
-
'first_order' :
-
-extrapolate the potential with first-order
-formula
-
-
-
-
'second_order' :
-
-as above, with second order formula
-
-
-
-Note: 'first_order' and 'second-order' extrapolation make sense
-only for molecular dynamics calculations
-
-
- - - - - - - - - - - -
wfc_extrapolationCHARACTER
Default: 'none' -
-
-Used to extrapolate the wavefunctions from preceding ionic steps.
-
-
-
'none' :
-
 no extrapolation
-
-
-
-
'first_order' :
-
-extrapolate the wave-functions with first-order formula.
-
-
-
-
'second_order' :
-
-as above, with second order formula.
-
-
-
-Note: 'first_order' and 'second-order' extrapolation make sense
-only for molecular dynamics calculations
-
-
- - - - - - - - - - - -
remove_rigid_rotLOGICAL
Default: .FALSE. - 
-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.
-
- -
-

-variables used for molecular dynamics -

- - - - - - - - - - -
ion_temperatureCHARACTER
Default: 'not_controlled' -
-
 Available options are:
-
-
-
'rescaling' :
-
-control ionic temperature via velocity rescaling
-(first method) see parameters tempw, tolp, and
-nraise (for VC-MD only). This rescaling method
-is the only one currently implemented in VC-MD
-
-
-
-
'rescale-v' :
-
-control ionic temperature via velocity rescaling
-(second method) see parameters tempw and nraise
-
-
-
-
'rescale-T' :
-
-scale temperature of the thermostat every nraise steps
-by delta_t, starting from tempw.
-The temperature is controlled via velocitiy rescaling.
-
-
-
-
'reduce-T' :
-
-reduce temperature of the thermostat every nraise steps
-by the (negative) value delta_t, starting from tempw.
-If  delta_t is positive, the target temperature is augmented.
-The temperature is controlled via velocitiy rescaling.
-
-
-
-
'berendsen' :
-
-control ionic temperature using "soft" velocity
-rescaling - see parameters tempw and nraise
-
-
-
-
'andersen' :
-
-control ionic temperature using Andersen thermostat
-see parameters tempw and nraise
-
-
-
-
'svr' :
-
-control ionic temperature using stochastic-velocity rescaling
-(Donadio, Bussi, Parrinello, J. Chem. Phys. 126, 014101, 2007),
-with parameters tempw and nraise.
-
-
-
-
'initial' :
-
-initialize ion velocities to temperature tempw
-and leave uncontrolled further on
-
-
-
-
'not_controlled' :
-
-(default) ionic temperature is not controlled
-
-
-
- - - - - - - - - - - -
tempwREAL
Default: 300.D0 - 
-Starting temperature (Kelvin) in MD runs
-target temperature for most thermostats.
-
- - - - - - - - - - - -
tolpREAL
Default: 100.D0 - 
-Tolerance for velocity rescaling. Velocities are rescaled if
-the run-averaged and target temperature differ more than tolp.
-
- - - - - - - - - - - -
delta_tREAL
Default: 1.D0 - 
-if ion_temperature == 'rescale-T' :
-       at each step the instantaneous temperature is multiplied
-       by delta_t; this is done rescaling all the velocities.
-
-if ion_temperature == 'reduce-T' :
-       every 'nraise' steps the instantaneous temperature is
-       reduced by -delta_t (i.e. 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 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).
-
- - - - - - - - - - - -
nraiseINTEGER
Default: 1 - 
-if ion_temperature == 'reduce-T' :
-       every nraise steps the instantaneous temperature is
-       reduced by -delta_t (i.e. delta_t is added to the temperature)
-
-if ion_temperature == 'rescale-v' :
-       every nraise steps the average temperature, computed from
-       the last nraise steps, is rescaled to tempw
-
-if ion_temperature == 'rescaling' and calculation == 'vc-md' :
-       every nraise steps the instantaneous temperature
-       is rescaled to tempw
-
-if ion_temperature == 'berendsen' :
-       the "rise time" parameter is given in units of the time step:
-       tau = nraise*dt, so dt/tau = 1/nraise
-
-if ion_temperature == 'andersen' :
-       the "collision frequency" parameter is given as nu=1/tau
-       defined above, so nu*dt = 1/nraise
-
-if ion_temperature == 'svr' :
-       the "characteristic time" of the thermostat is set to
-       tau = nraise*dt
-
- - - - - - - - - - - -
refold_posLOGICAL
Default: .FALSE. - 
-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.
-
- -
-
-

-keywords used only in BFGS calculations -

- - - - - - - - - - -
upscaleREAL
Default: 100.D0 - 
-Max reduction factor for conv_thr during structural optimization
-conv_thr is automatically reduced when the relaxation
-approaches convergence so that forces are still accurate,
-but conv_thr will not be reduced to less that conv_thr / upscale.
-
- - - - - - - - - - - -
bfgs_ndimINTEGER
Default: 1 - 
-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 bfgs_ndim = 1, the standard quasi-Newton BFGS method is
-used.
-(bfgs only)
-
- - - - - - - - - - - -
trust_radius_maxREAL
Default: 0.8D0 - 
-Maximum ionic displacement in the structural relaxation.
-(bfgs only)
-
- - - - - - - - - - - -
trust_radius_minREAL
Default: 1.D-3 - 
-Minimum ionic displacement in the structural relaxation
-BFGS is reset when trust_radius < trust_radius_min.
-(bfgs only)
-
- - - - - - - - - - - -
trust_radius_iniREAL
Default: 0.5D0 - 
-Initial ionic displacement in the structural relaxation.
-(bfgs only)
-
- - - - - - - - - - - - - - -
w_1REAL
Default: 0.01D0 -
See:w_2
- - - - - - - - - - - -
w_2REAL
Default: 0.5D0 - 
-Parameters used in line search based on the Wolfe conditions.
-(bfgs only)
-
- -
-
-

-keywords used only in the FIRE minimization algorithm -

- - - - - - - - - - -
fire_alpha_initREAL
Default: 0.2D0 - 
-Initial value of the alpha mixing factor in the FIRE minimization scheme;
-recommended values are between 0.1 and 0.3
-
- - - - - - - - - - - -
fire_falphaREAL
Default: 0.99D0 - 
-Scaling of the alpha mixing parameter for steps with P > 0;
-
- - - - - - - - - - - -
fire_nminINTEGER
Default: 5 - 
-Minimum number of steps with P > 0 before increase of dt
-
- - - - - - - - - - - -
fire_f_incREAL
Default: 1.1D0 - 
-Factor for increasing dt
-
- - - - - - - - - - - -
fire_f_decREAL
Default: 0.5D0 - 
-Factor for decreasing dt
-
- - - - - - - - - - - -
fire_dtmaxREAL
Default: 10.D0 - 
-Determines the maximum value of dt in the FIRE minimization;
-dtmax = fire_dtmax*dt
-
- -
-
- - - -

Namelist: &CELL -

-

-input this namelist only if calculation == 'vc-relax' or 'vc-md' -

- - - - - - -
cell_dynamicsCHARACTER
-
-Specify the type of dynamics for the cell.
-For different type of calculation different possibilities
-are allowed and different default values apply:
-
-CASE ( calculation == 'vc-relax' )
-
-
-
'none' :
-
 no dynamics
-
-
-
-
'sd' :
-
 steepest descent ( not implemented )
-
-
-
-
'damp-pr' :
-
-damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian
-
-
-
-
'damp-w' :
-
-damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian
-
-
-
-
'bfgs' :
-
-BFGS quasi-newton algorithm (default)
-ion_dynamics must be 'bfgs' too
-
-
-
-CASE ( calculation == 'vc-md' )
-
-
-
'none' :
-
 no dynamics
-
-
-
-
'pr' :
-
-(Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian
-
-
-
-
'w' :
-
-(Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian
-
-
-
- - - - - - - - - - - -
pressREAL
Default: 0.D0 - 
-Target pressure [KBar] in a variable-cell md or relaxation run.
-
- - - - - - - - - - - -
wmassREAL
Default: -0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; -0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD - 
-Fictitious cell mass [amu] for variable-cell simulations
-(both 'vc-md' and 'vc-relax')
-
- - - - - - - - - - - -
cell_factorREAL
Default: 2.0 for variable-cell calculations, 1.0 otherwise - 
-Used in the construction of the pseudopotential tables.
-It should exceed the maximum linear contraction of the
-cell during a simulation.
-
- - - - - - - - - - - -
press_conv_thrREAL
Default: 0.5D0 Kbar - 
-Convergence threshold on the pressure for variable cell
-relaxation ('vc-relax' : note that the other convergence
-            thresholds for ionic relaxation apply as well).
-
- - - - - - - - - - - -
cell_dofreeCHARACTER
Default: 'all' -
-
-Select which of the cell parameters should be moved:
-
-
-
'all' :
-
 all axis and angles are moved
-
-
-
-
'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.
-
-
-
-
'a' :
-
 the x component of axis 1 (v1_x) is fixed
-
-
-
-
'b' :
-
 the y component of axis 2 (v2_y) is fixed
-
-
-
-
'c' :
-
 the z component of axis 3 (v3_z) is fixed
-
-
-
-
'fixa' :
-
 axis 1 (v1_x,v1_y,v1_z) is fixed
-
-
-
-
'fixb' :
-
 axis 2 (v2_x,v2_y,v2_z) is fixed
-
-
-
-
'fixc' :
-
 axis 3 (v3_x,v3_y,v3_z) is fixed
-
-
-
-
'x' :
-
 only the x component of axis 1 (v1_x) is moved
-
-
-
-
'y' :
-
 only the y component of axis 2 (v2_y) is moved
-
-
-
-
'z' :
-
 only the z component of axis 3 (v3_z) is moved
-
-
-
-
'xy' :
-
 only v1_x and v2_y are moved
-
-
-
-
'xz' :
-
 only v1_x and v3_z are moved
-
-
-
-
'yz' :
-
 only v2_y and v3_z are moved
-
-
-
-
'xyz' :
-
 only v1_x, v2_y, v3_z are moved
-
-
-
-
'shape' :
-
 all axis and angles, keeping the volume fixed
-
-
-
-
'volume' :
-
 the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
-
-
-
-
'2Dxy' :
-
 only x and y components are allowed to change
-
-
-
-
'2Dshape' :
-
 as above, keeping the area in xy plane fixed
-
-
-
-
'epitaxial_ab' :
-
 fix axis 1 and 2 while allowing axis 3 to move
-
-
-
-
'epitaxial_ac' :
-
 fix axis 1 and 3 while allowing axis 2 to move
-
-
-
-
'epitaxial_bc' :
-
 fix axis 2 and 3 while allowing axis 1 to move
-
-
-
-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 -

-

-Input this namelist only if lfcp = .TRUE. -

- - - - - - - - - - -
fcp_muREAL
Status: REQUIRED - 
-The target Fermi energy (eV). One can start
-with appropriate total charge of the system by giving tot_charge .
-
- - - - - - - -
fcp_dynamicsCHARACTER
-
-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:
-
-CASE ( calculation == 'relax' )
-
-
-
'bfgs' :
-
-(default) BFGS quasi-newton algorithm, coupling with ions relaxation
-ion_dynamics must be 'bfgs' too
-
-
-
-
'newton' :
-
-Newton-Raphson algorithm with DIIS
-ion_dynamics must be 'damp' too
-
-
-
-
'damp' :
-
-damped (quick-min Verlet) dynamics for FCP relaxation
-ion_dynamics must be 'damp' too
-
-
-
-
'lm' :
-
-Line-Minimization algorithm for FCP relaxation
-ion_dynamics must be 'damp' too
-
-
-
-CASE ( calculation == 'md' )
-
-
-
'velocity-verlet' :
-
-(default) Velocity-Verlet algorithm to integrate Newton's equation.
-ion_dynamics must be 'verlet' too
-
-
-
-
'verlet' :
-
-Verlet algorithm to integrate Newton's equation.
-ion_dynamics must be 'verlet' too
-
-
-
- - - - - - - - - - - -
fcp_conv_thrREAL
Default: 1.D-2 - 
-Convergence threshold on force (eV) for FCP relaxation.
-
- - - - - - - - - - - -
fcp_ndiisINTEGER
Default: 4 - 
-Size of DIIS for FCP relaxation,
-used only if fcp_dynamics = 'newton'.
-
- -
-

-Variables used for FCP dynamics. -

- - - - - - - - - - -
fcp_massREAL
Default: -5.D+6 / (xy area) for ESM only; -5.D+4 / (xy area) for ESM-RISM - 
-Mass of the FCP.
-
- - - - - - - - - - - -
fcp_velocityREAL
Default: determined by fcp_temperature - 
-Initial velocity of the FCP.
-
- - - - - - - - - - - -
fcp_temperatureCHARACTER
Default: ion_temperature -
-
 Available options are:
-
-
-
'rescaling' :
-
-control FCP's temperature via velocity rescaling
-(first method) see parameters fpc_tempw and fcp_tolp.
-
-
-
-
'rescale-v' :
-
-control FCP's temperature via velocity rescaling
-(second method) see parameters fcp_tempw and fcp_nraise
-
-
-
-
'rescale-T' :
-
-control FCP's temperature via velocity rescaling
-(third method) see parameter fcp_delta_t
-
-
-
-
'reduce-T' :
-
-reduce FCP's temperature every fcp_nraise steps
-by the (negative) value fcp_delta_t
-
-
-
-
'berendsen' :
-
-control FCP's temperature using "soft" velocity
-rescaling - see parameters fcp_tempw and fcp_nraise
-
-
-
-
'andersen' :
-
-control FCP's temperature using Andersen thermostat
-see parameters fcp_tempw and fcp_nraise
-
-
-
-
'initial' :
-
-initialize FCP's velocities to temperature fcp_tempw
-and leave uncontrolled further on
-
-
-
-
'not_controlled' :
-
-(default) FCP's temperature is not controlled
-
-
-
- - - - - - - - - - - -
fcp_tempwREAL
Default: tempw - 
-Starting temperature (Kelvin) in FCP dynamics runs
-target temperature for most thermostats.
-
- - - - - - - - - - - -
fcp_tolpREAL
Default: tolp - 
-Tolerance for velocity rescaling. Velocities are rescaled if
-the run-averaged and target temperature differ more than tolp.
-
- - - - - - - - - - - -
fcp_delta_tREAL
Default: delta_t - 
-if fcp_temperature == 'rescale-T' :
-       at each step the instantaneous temperature is multiplied
-       by fcp_delta_t; this is done rescaling all the velocities.
-
-if fcp_temperature == 'reduce-T' :
-       every fcp_nraise steps the instantaneous temperature is
-       reduced by -fcp_delta_t (i.e. 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 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).
-
- - - - - - - - - - - -
fcp_nraiseINTEGER
Default: nraise - 
-if fcp_temperature == 'reduce-T' :
-       every fcp_nraise steps the instantaneous temperature is
-       reduced by -fcp_delta_t (i.e. fcp_delta_t is added to the temperature)
-
-if fcp_temperature == 'rescale-v' :
-       every fcp_nraise steps the average temperature, computed from
-       the last fcp_nraise steps, is rescaled to fcp_tempw
-
-if 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 fcp_temperature == 'andersen' :
-       the "collision frequency" parameter is given as nu=1/tau
-       defined above, so nu*dt = 1/fcp_nraise
-
- -
- - - - - - - - - - -
freeze_all_atomsLOGICAL
Default: .FALSE. - 
-If .TRUE., freeze all atoms
-to perform relaxation or dynamics only with FCP.
-
- -
- - - -

Namelist: &RISM -

-

-Input this namelist only if trism = .TRUE. -

- - - - - - - - - - -
nsolvINTEGER
Status: REQUIRED - 
-The number of solvents (i.e. molecular species) in the unit cell
-
- - - - - - - - - - - -
closureCHARACTER
Default: 'kh' -
-
-Specify the type of closure equation:
-
-
-
'kh' :
-
-The Kovalenko and Hirata's model.
-[A.Kovalenko, F.Hirata, JCP 110, 10095 (1999), doi:10.1063/1.478883]
-
-
-
-
'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]
-
-
-
- - - - - - - - - - - -
tempvREAL
Default: 300.D0 - 
-Temperature (Kelvin) of solvents.
-
- - - - - - - - - - - -
ecutsolvREAL
Default: 4 * ecutwfc - 
-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.
-
- - - - - - - - - - - -
solute_lj(i), i=1,ntypCHARACTER
Default: 'uff' -
-
-Specify the Lennard-Jones potential of solute on atomic type 'i':
-
-
-
'none' :
-
-The Lennard-Jones potential is not specified here.
-you must set solute_epsilon and solute_sigma.
-
-
-
-
'uff' :
-
-Universal Force Field.
-[A.K.Rappe et al., JACS 144, 10024 (1992), doi:10.1021/ja00051a040]
-
-
-
-
'clayff' :
-
-Clay's Force Field
-[R.T.Cygan et al., JPC B 108, 1255 (2004), doi:10.1021/jp0363287]
-
-
-
-
'opls-aa' :
-
-OPLS-AA (generic parameters for QM/MM)
-
-
-
- - - - - - - -
solute_epsilon(i), i=1,ntypREAL
-The Lennard-Jones potential of solute on atomic type 'i'.
-Here, you can set the parameter 'epsilon' (kcal/mol).
-
- - - - - - - -
solute_sigma(i), i=1,ntypREAL
-The Lennard-Jones potential of solute on atomic type 'i'.
-Here, you can set the parameter 'sigma' (Angstrom).
-
- - - - - - - -
starting1dCHARACTER
-
-
'zero' :
-
-Starting correlation functions of 1D-RISM from zero.
-( default for scf, *relax, *md )
-
-
-
-
'file' :
-
-Start from existing "1d-rism_csvv_r.xml" file in the
-directory specified by variables "prefix" and "outdir".
-
-
-
-
'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.
-
-
-
- - - - - - - -
starting3dCHARACTER
-
-
'zero' :
-
-Starting correlation functions of 3D-RISM from zero.
-( default for scf, *relax, *md )
-
-
-
-
'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.
-
-
-
- - - - - - - - - - - -
smear1dREAL
Default: 2.D0 - 
-Coulomb smearing radius (a.u.) for 1D-RISM.
-
- - - - - - - - - - - -
smear3dREAL
Default: 2.D0 - 
-Coulomb smearing radius (a.u.) for 3D-RISM.
-
- - - - - - - - - - - -
rism1d_maxstepINTEGER
Default: 50000 - 
-Maximum number of iterations in a 1D-RISM step.
-
- - - - - - - - - - - -
rism3d_maxstepINTEGER
Default: 5000 - 
-Maximum number of iterations in a 3D-RISM step.
-
- - - - - - - - - - - -
rism1d_conv_thrREAL
Default: 1.D-8 - 
-Convergence threshold for 1D-RISM.
-
- - - - - - - - - - - -
rism3d_conv_thrREAL
Default: -1.D-5 if lgcscf == .FALSE.; -5.D-6 if lgcscf == .TRUE. - 
-Convergence threshold for 3D-RISM.
-
- - - - - - - - - - - -
mdiis1d_sizeINTEGER
Default: 20 - 
-Size of Modified DIIS (MDIIS) for 1D-RISM.
-
- - - - - - - - - - - -
mdiis3d_sizeINTEGER
Default: 10 - 
-Size of Modified DIIS (MDIIS) for 3D-RISM.
-
- - - - - - - - - - - -
mdiis1d_stepREAL
Default: 0.5D0 - 
-Step of Modified DIIS (MDIIS) for 1D-RISM.
-
- - - - - - - - - - - -
mdiis3d_stepREAL
Default: 0.8D0 - 
-Step of Modified DIIS (MDIIS) for 3D-RISM.
-
- - - - - - - -
rism1d_bond_widthREAL
-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(ecutwfc).
-
- - - - - - - - - - - -
rism1d_dielectricREAL
Default: -1.0D0 - 
-Dielectric constant for 1D-RISM.
-If 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
-
- - - - - - - - - - - -
rism1d_molesizeREAL
Default: 2.0D0 - 
-Size of solvent molecules (a.u.) for 1D-RISM.
-This is used only if rism1d_dielectric > 0.
-If you have large molecules, you have to set ~ 20 a.u. .
-
- - - - - - - - - - - -
rism1d_nprocINTEGER
Default: 128 - 
-Number of processes to calculate 1D-RISM.
-
- - - - - - - - - - - -
rism3d_conv_levelREAL
Default: -0.1 if laue_both_hands == .FALSE. .AND. lgcscf == .FALSE.; -0.3 if laue_both_hands == .FALSE. .AND. lgcscf == .TRUE.; -0.5 if laue_both_hands == .TRUE. -
-
-Convergence level of 3D-RISM.
-
-
-
0.0 :
-
-Convergence level is 'low'.
-Convergence threshold of 3D-RISM is greater than
-rism3d_conv_thr, when estimated energy error >> conv_thr .
-The threshold becomes rism3d_conv_thr, when
-estimated energy error is enough small.
-
-
-
-
0.0<x<1.0 :
-
-Convergence level is 'medium'.
-Convergence threshold of 3D-RISM is intermediate value
-between 'low' and 'high', where rism3d_conv_level is mixing rate.
-
-
-
-
1.0 :
-
-Convergence level is 'high'.
-Convergence threshold of 3D-RISM is always rism3d_conv_thr .
-
-
-
- - - - - - - -
rism3d_planar_averageLOGICAL
-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.
-
- - - - - - - - - - - -
laue_nfitINTEGER
Default: 4 - 
-The number of z-grid points for the polynomial fit along the cell edge.
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_expand_rightREAL
Default: -1.0 - 
-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 + laue_expand_right].)
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_expand_leftREAL
Default: -1.0 - 
-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 + laue_expand_left].)
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_starting_rightREAL
Default: 0.0 - 
-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 [ laue_starting_right , L_z/2 + laue_expand_right ],
-where distribution functions are finite.
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_starting_leftREAL
Default: 0.0 - 
-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 - laue_expand_left , laue_starting_left ],
-where distribution functions are finite.
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_buffer_rightREAL
Default: - 8.0 if laue_expand_right > 0.0; --1.0 if laue_expand_right <= 0.0 - 
-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
-[ laue_starting_right - laue_buffer_right , L_z/2 + laue_expand_right ].
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_buffer_leftREAL
Default: - 8.0 if laue_expand_left > 0.0; --1.0 if laue_expand_left <= 0.0 - 
-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 - laue_expand_left , laue_starting_left + laue_buffer_left ].
-This is only for Laue-RISM.
-
- - - - - - - - - - - -
laue_both_handsLOGICAL
Default: .FALSE. - 
-If .TRUE., you can set different densities
-to the solvent regions of right-hand side and left-hand side.
-See SOLVENTS card.
-
- - - - - - - - - - - -
laue_wallCHARACTER
Default: 'auto' -
-
-Set the repulsive wall with (1/r)^12 term of Lennard-Jones potential.
-This is only for Laue-RISM.
-
-
-
'none' :
-
-The repulsive wall is not defined.
-
-
-
-
'auto' :
-
-The repulsive wall is defined, whose edge position is set automatically.
-One does not have to set laue_wall_z (the edge position).
-
-
-
-
'manual' :
-
-The repulsive wall is defined, whose edge position is set manually.
-One have to set laue_wall_z (the edge position).
-
-
-
- - - - - - - - - - - -
laue_wall_zREAL
Default: 0.0 - 
-Set the edge position [in a.u.] of the repulsive wall.
-If laue_expand_right > 0.0, the repulsive wall is defined on [ -inf , laue_wall_z ].
-If laue_expand_left > 0.0, the repulsive wall is defined on [ laue_wall_z , inf ].
-This is only for Laue-RISM and laue_wall == 'manual' .
-
- - - - - - - - - - - -
laue_wall_rhoREAL
Default: 0.01 - 
-The density (1/bohr^3) of the repulsive wall.
-This is only for Laue-RISM and laue_wall /= 'none' .
-
- - - - - - - - - - - -
laue_wall_epsilonREAL
Default: 0.1 - 
-The Lennard-Jones potential of the repulsive wall.
-Here, you can set the parameter 'epsilon' (kcal/mol).
-This is only for Laue-RISM and laue_wall /= 'none' .
-
- - - - - - - - - - - -
laue_wall_sigmaREAL
Default: 4.0 - 
-The Lennard-Jones potential of the repulsive wall.
-Here, you can set the parameter 'sigma' (Angstrom).
-This is only for Laue-RISM and laue_wall /= 'none' .
-
- - - - - - - - - - - -
laue_wall_lj6LOGICAL
Default: .FALSE. - 
-If .TRUE., the attractive term -(1/r)^6 of Lennard-Jones potential is added.
-This is only for Laue-RISM and laue_wall /= 'none' .
-
- -
- - - -

- Card: ATOMIC_SPECIES

- - -
-

Syntax:

-
-ATOMIC_SPECIES
- - - - - - - - - - - - - - - - - -
 X(1)  Mass_X(1)  PseudoPot_X(1) 
 X(2)  Mass_X(2)  PseudoPot_X(2) 
 . . .
 X(ntyp)  Mass_X(ntyp)  PseudoPot_X(ntyp) 
-
-
-
-

Description of items:

-
- - - - - - -
XCHARACTER
-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)
-
- - - - - - - -
Mass_XREAL
-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)
-
- - - - - - - -
PseudoPot_XCHARACTER
-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 { alat | bohr | angstrom | crystal | crystal_sg }

- - -
-IF calculation == 'bands' OR calculation == 'nscf' :
- 

-Specified atomic positions will be IGNORED and those from the
-previous scf calculation will be used instead !!!
-

-
-ELSE
-

Syntax:

-
-ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg - }
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 X(1)  x(1)  y(1)  z(1)  {  if_pos(1)(1)  if_pos(2)(1)  if_pos(3)(1)  }
 X(2)  x(2)  y(2)  z(2)  {  if_pos(1)(2)  if_pos(2)(2)  if_pos(3)(2)  }
 . . .
 X(nat)  x(nat)  y(nat)  z(nat)  {  if_pos(1)(nat)  if_pos(2)(nat)  if_pos(3)(nat)  }
-
-
-
-
-

Description of items:

-
- - - - - - - - - - -
Card's options: -alat | bohr | angstrom | crystal | crystal_sg -
Default: (DEPRECATED) alat -
-
-Units for ATOMIC_POSITIONS:
-
-
-
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
-
-
-
-
bohr :
-
-atomic positions are in cartesian coordinate,
-in atomic units (i.e. Bohr radii)
-
-
-
-
angstrom :
-
-atomic positions are in cartesian coordinates, in Angstrom
-
-
-
-
crystal :
-
-atomic positions are in crystal coordinates, i.e.
-in relative coordinates of the primitive lattice
-vectors as defined either in card CELL_PARAMETERS
-or via the ibrav + celldm / a,b,c... variables
-
-
-
-
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 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.
-
-
-
- - - - - - - -
XCHARACTER
 label of the atom as specified in ATOMIC_SPECIES
-
- - - - - - - -
-x, y, z -REAL
-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.
-
- - - - - - - - - - - -
-if_pos(1), if_pos(2), if_pos(3) -INTEGER
Default: 1 - 
-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.
-
- -
-
- - - -

- Card: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }

- - -
-IF tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c :
-

Syntax:

-
-K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c
-nks  
- - - - - - - - - - - - - - - - - - - -
 xk_x(1)  xk_y(1)  xk_z(1)  wk(1) 
 xk_x(2)  xk_y(2)  xk_z(2)  wk(2) 
 . . .
 xk_x(nks)  xk_y(nks)  xk_z(nks)  wk(nks) 
-
-
-
-ELSEIF automatic :
-

Syntax:

-
-K_POINTS automatic
-nk1  nk2  nk3  sk1  sk2  sk3  
-
-
-
-ELSEIF gamma :
-

Syntax:

-
-K_POINTS gamma
-
-
-
-

Description of items:

-
- - - - - - - - - - -
Card's options: -tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c -
Default: tbipa -
-
-K_POINTS options are:
-
-
-
tpiba :
-
-read k-points in cartesian coordinates,
-in units of 2 pi/a (default)
-
-
-
-
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.
-
-
-
-
crystal :
-
-read k-points in crystal coordinates, i.e. in relative
-coordinates of the reciprocal lattice vectors
-
-
-
-
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).
-
-
-
-
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.
-
-
-
-
crystal_b :
-
-As tpiba_b, but k-points are in crystal coordinates.
-See Doc/brillouin_zones.pdf for usage of BZ labels.
-
-
-
-
tpiba_c :
-
-Used for band-structure contour plots.
-k-points are in units of  2 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.
-
-
-
-
crystal_c :
-
-As tpiba_c, but k-points are in crystal coordinates.
-
-
-
- - - - - - - -
nksINTEGER
 Number of supplied special k-points.
-
- - - - - - - -
-xk_x, xk_y, xk_z, wk -REAL
-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).
-
- - - - - - - -
-nk1, nk2, nk3INTEGER
-These parameters specify the k-point grid
-(nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
-
- - - - - - - -
-sk1, sk2, sk3INTEGER
-The grid offsets;  sk1, sk2, sk3 must be
-0 ( no offset ) or 1 ( grid displaced by
-half a grid step in the corresponding direction ).
-
- -
-
- - - -

- Card: ADDITIONAL_K_POINTS { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c }

- - -
-

-Optional card. Adds a list of k-points with zero weight, after those used for
-the scf calculation. When doing an EXX calculation and nq1x, nq2x or nq3x are
-different from one, also include the required k+q points. The main use of this
-card is to do band plots with EXX.
-

-

Syntax:

-
-ADDITIONAL_K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c
-nks_add  
- - - - - - - - - - - - - - - - - - - -
 k_x(1)  k_y(1)  k_z(1)  wk_(1) 
 k_x(2)  k_y(2)  k_z(2)  wk_(2) 
 . . .
 k_x(nks_add)  k_y(nks_add)  k_z(nks_add)  wk_(nks_add) 
-
-
-
-

Description of items:

-
- - - - - - - - - - -
Card's options: -tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c -
Default: tbipa - 
-for the explanation of the K_POINTS' options, see K_POINTS
-
- - - - - - - -
nks_addINTEGER
 Number of supplied "additional" k-points.
-
- - - - - - - -
-k_x, k_y, k_z, wk_ -REAL
-for the respective explanation, see the xk_x, xk_y, xk_z, wk
-
- -
-
- - - -

- Card: CELL_PARAMETERS { alat | bohr | angstrom }

- - -
-

-Optional card, must be present if ibrav == 0, must be absent otherwise -

-

Syntax:

-
-CELL_PARAMETERS { alat | bohr | angstrom - }
- - - - - - - - - - - - - - - - - - - - - - -
 v1(1)  v1(2)  v1(3) 
 v2(1)  v2(2)  v2(3) 
 v3(1)  v3(2)  v3(3) 
-
-
-
-

Description of items:

-
- - - - - - -
Card's options: -alat | bohr | angstrom -
-Unit for lattice vectors; options are:
-
-'bohr' / 'angstrom':
-                     lattice vectors in bohr-radii / angstrom.
-                     In this case the lattice parameter alat = sqrt(v1*v1).
-
-'alat' / nothing specified:
-                     lattice vectors in units of the lattice parameter (either
-                     celldm(1) or 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
-
- - - - - - - -
-v1, v2, v3 -REAL
-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
-
- -
-
- - - -

- Card: CONSTRAINTS

- - -
-

-Optional card, used for constrained dynamics or constrained optimizations -(only if ion_dynamics=='damp' or 'verlet', variable-cell excepted) -

-

-When this card is present the SHAKE algorithm is automatically used.
-

-

Syntax:

-
-CONSTRAINTS
-nconstr   { constr_tol   }
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 constr_type(1)  constr(1)(1)  constr(2)(1)  [  constr(3)(1) -   constr(4)(1) -   ] {  constr_target(1)  }
 constr_type(2)  constr(1)(2)  constr(2)(2)  [  constr(3)(2) -   constr(4)(2) -   ] {  constr_target(2)  }
 . . .
 constr_type(nconstr)  constr(1)(nconstr)  constr(2)(nconstr)  [  constr(3)(nconstr) -   constr(4)(nconstr) -   ] {  constr_target(nconstr)  }
-
-
-
-

Description of items:

-
- - - - - - -
nconstrINTEGER
 Number of constraints.
-
- - - - - - - -
constr_tolREAL
 Tolerance for keeping the constraints satisfied.
-
- - - - - - - -
constr_typeCHARACTER
-
-Type of constraint :
-
-
-
'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).
-
-
-
-
'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).
-
-
-
-
'distance' :
-
-constraint on interatomic distance
-(two atom indexes must be specified).
-
-
-
-
'planar_angle' :
-
-constraint on planar angle
-(three atom indexes must be specified).
-
-
-
-
'torsional_angle' :
-
-constraint on torsional angle
-(four atom indexes must be specified).
-
-
-
-
'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
-
-
-
-
'potential_wall' :
-
-(experimental) add a potential wall at the origin
-normal to the the z-axis.
-
-
-
- - - - - - - -
-constr(1), constr(2), constr(3), constr(4) -
-These variables have different meanings for different constraint types:
-
-'type_coord' :
-               constr(1) is the first index of the atomic type involved
-               constr(2) is the second index of the atomic type involved
-               constr(3) is the cut-off radius for estimating the coordination
-               constr(4) is a smoothing parameter
-
-'atom_coord' :
-               constr(1) is the atom index of the atom with constrained coordination
-               constr(2) is the index of the atomic type involved in the coordination
-               constr(3) is the cut-off radius for estimating the coordination
-               constr(4) is a smoothing parameter
-
-'distance' :
-               atoms indices object of the constraint, as they appear in
-               the ATOMIC_POSITIONS card
-
-'planar_angle', 'torsional_angle' :
-               atoms indices object of the constraint, as they appear in the
-               ATOMIC_POSITIONS card (beware the order)
-
-'bennett_proj' :
-               constr(1) is the index of the atom whose position is constrained.
-               constr(2:4) are the three coordinates of the vector that specifies
-               the constraint direction.
-'potential_wall' :
-               Formula is: External force = prefac * exponent * Exp(-exponent). Force is only applied
-               on atoms within the cutoff.
-               constr(1) is the prefactor
-               constr(2) is the value in the exponent
-               constr(3) is the cutoff (in a.u.)
-
- - - - - - - -
constr_targetREAL
-Target for the constrain ( angles are specified in degrees ).
-This variable is optional.
-
- -
-
- - - -

- Card: OCCUPATIONS

- - -
-

Optional card, used only if occupations == 'from_input', ignored otherwise ! -

-

Syntax:

-
-OCCUPATIONS
- - - - - - - - - - - - - - - - - -
 f_inp1(1)  f_inp1(2)  . . . f_inp1(nbnd) 
[   f_inp2(1)  f_inp2(2)  . . . f_inp2(nbnd)   ]
-
-
-
-

Description of items:

-
- - - - - - -
f_inp1REAL
-Occupations of individual states (MAX 10 PER ROW).
-For spin-polarized calculations, these are majority spin states.
-
- - - - - - - -
f_inp2REAL
-Occupations of minority spin states (MAX 10 PER ROW)
-To be specified only for spin-polarized calculations.
-
- -
-
- - - -

- Card: ATOMIC_VELOCITIES { a.u }

- - -
-

-Optional card, reads velocities from standard input -

-

Syntax:

-
-ATOMIC_VELOCITIES { a.u - }
- - - - - - - - - - - - - - - - - - - - -
 V(1)  vx(1)  vy(1)  vz(1) 
 V(2)  vx(2)  vy(2)  vz(2) 
 . . .
 V(nat)  vx(nat)  vy(nat)  vz(nat) 
-
-
-
-

Description of items:

-
- - - - - - -
VCHARACTER
 label of the atom as specified in ATOMIC_SPECIES
-
- - - - - - - -
-vx, vy, vz -REAL
 atomic velocities along x y and z direction
-
- -
-
- - - -

- Card: ATOMIC_FORCES

- - -
-

Optional card used to specify external forces acting on atoms. -

-

-BEWARE: if the sum of external forces is not zero, the center of mass of
-        the system will move
-

-

Syntax:

-
-ATOMIC_FORCES
- - - - - - - - - - - - - - - - - - - - -
 X(1)  fx(1)  fy(1)  fz(1) 
 X(2)  fx(2)  fy(2)  fz(2) 
 . . .
 X(nat)  fx(nat)  fy(nat)  fz(nat) 
-
-
-
-

Description of items:

-
- - - - - - -
XCHARACTER
 label of the atom as specified in ATOMIC_SPECIES
-
- - - - - - - -
-fx, fy, fz -REAL
-external force on atom X (cartesian components, Ry/a.u. units)
-
- -
-
- - - -

- Card: SOLVENTS { 1/cell | mol/L | g/cm^3 }

- - -
-

-Optional card, used only if trism = .TRUE., ignored otherwise ! -

-
-IF laue_both_hands = .FALSE. :
-

Syntax:

-
-SOLVENTS { 1/cell | mol/L | g/cm^3 - }
- - - - - - - - - - - - - - - - - -
 X(1)  Density(1)  Molecule(1) 
 X(2)  Density(2)  Molecule(2) 
 . . .
 X(nsolv)  Density(nsolv)  Molecule(nsolv) 
-
-
-
-ELSEIF laue_both_hands = .TRUE. :
-

Syntax:

-
-SOLVENTS { 1/cell | mol/L | g/cm^3 - }
- - - - - - - - - - - - - - - - - - - - -
 X(1)  Density_Left(1)  Density_Right(1)  Molecule(1) 
 X(2)  Density_Left(2)  Density_Right(2)  Molecule(2) 
 . . .
 X(nsolv)  Density_Left(nsolv)  Density_Right(nsolv)  Molecule(nsolv) 
-
-
-
-
-
-

Description of items:

-
- - - - - - -
Card's options: -1/cell | mol/L | g/cm^3 -
-
-
1/cell :
-
-solvent's densities are specified
-as number of molecules in the unit cell.
-
-
-
-
mol/L :
-
-solvent's densities are specified as molar concentrations.
-
-
-
-
g/cm^3 :
-
-solvent's densities are in gram per cm^3.
-
-
-
- - - - - - - -
XCHARACTER
-label of the solvent molecule.
-
- - - - - - - -
DensityREAL
-density of the solvent molecule.
-if not positive value is set, density is read from MOL-file.
-
- - - - - - - -
MoleculeCHARACTER
-MOL-file of the solvent molecule.
-in the MOL-file, molecular structure and some other data are written.
-
- - - - - - - -
XCHARACTER
-label of the solvent molecule.
-
- - - - - - - -
Density_LeftREAL
-density of the solvent molecule in the left-hand side.
-if not positive value is set, density is read from MOL-file.
-
- - - - - - - -
Density_RightREAL
-density of the solvent molecule in the right-hand side.
-if not positive value is set, density is read from MOL-file.
-
- - - - - - - -
MoleculeCHARACTER
-MOL-file of the solvent molecule.
-in the MOL-file, molecular structure and some other data are written.
-
- -
-
- - - -

- Card: HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo -

- - -
-IF DFT+U :
-

Syntax:

-
-HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo
-U  label(1)-manifold(1)  u_val(1)  
[ J0  label(1)-manifold(1)  j0_val(1)   ]
. . .  
U  label(n)-manifold(n)  u_val(n)  
[ J0  label(n)-manifold(n)  j0_val(n)   ]
-
-
-
-ELSEIF DFT+U+J :
-

Syntax:

-
-HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo
-paramType(1)  label(1)-manifold(1)  paramValue(1)  
. . .  
paramType(n)  label(n)-manifold(n)  paramValue(n)  
-
-
-
-ELSEIF DFT+U+V :
-

Syntax:

-
-HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo
-U  label(I)-manifold(I)  u_val(I)  
[ J0  label(I)-manifold(I)  j0_val(I)   ]
V  label(I)-manifold(I)  label(J)-manifold(J)  I  J  v_val(I,J)  
. . .  
U  label(N)-manifold(N)  u_val(N)  
[ J0  label(N)-manifold(N)  j0_val(N)   ]
V  label(N)-manifold(N)  label(M)-manifold(M)  N  M  v_val(N,M)  
-
-
-
-
-

Description of items:

-
- - - - - - -
Card's options: -atomic | ortho-atomic | norm-atomic | wf | pseudo -
-
-HUBBARD options are:
-
-
-
atomic :
-
-use atomic orbitals (read from pseudopotential) to build the
-Hubbard projectors
-
-
-
-
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.
-
-
-
-
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).
-
-
-
-
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)
-
-
-
-
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).
-
-
-
-NB: forces and stress are currently implemented only for the
-'atomic', 'ortho-atomic', and 'pseudo' Hubbard projectors.
-
-
-Check Doc/Hubbard_input.pdf to see how to specify Hubbard parameters
-U, J0, J, B, E2, E3, V in the HUBBARD card.
-
-
- - - - - - - -
-label(1)-manifold(1), u_val(1)CHARACTER-LITERAL, CHARACTER, REAL
-Syntax:
-  U label-manifold u_val
-
-Where:
-U        = string constant "U"; indicates the specs for the U parameter will be given
-label    = label of the atom (as defined in ATOMIC_SPECIES)
-manifold = specs of the manifold (e.g., 3d, 2p...)
-u_val    = value of the U parameter (in eV)
-
-Example:
-HUBBARD (ortho-atomic)
-  U Mn-3d 5.0
-  U Ni-3d 6.0
-
- - - - - - - -
-label(1)-manifold(1), j0_val(1)CHARACTER-LITERAL, CHARACTER, REAL
-Remark: specs of J0 parameters are optional
-
-Syntax:
-  J0 label-manifold j0_val
-
-Where:
-J0       = string constant "J0"; indicates the specs for the J0 parameter will be given
-label    = label of the atom (as defined in ATOMIC_SPECIES)
-manifold = specs of the manifold (e.g., 3d, 2p...)
-j0_val   = value of the J0 parameter (in eV)
-
-Example:
-  HUBBARD (ortho-atomic)
-  U  Mn-3d 5.0
-  J0 Mn-3d 1.0
-  U  Ni-3d 6.0
-  J0 Ni-3d 1.2
-
- - - - - - - -
-paramType(1), label(1)-manifold(1), paramValue(1)CHARACTER, CHARACTER, REAL
-Syntax of the line:
-
-  paramType label-manifold paramValue
-
-Where:
-paramType  = character describing the type of Hubbard parameter
-             allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)
-label      = label of the atom (as defined in ATOMIC_SPECIES)
-manifold   = specs of the manifold (e.g., 3d, 2p...)
-paramValue = value of the parameter (in eV)
-
-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
-
- - - - - - - -
-label(I)-manifold(I), u_val(I)CHARACTER, REAL
-Syntax of the line:
-
-  U label-manifold u_val
-
-Where:
-U        = string constant "U"; indicates the specs for the U parameter will be given
-label    = label of the atom (as defined in ATOMIC_SPECIES)
-manifold = specs of the manifold (e.g., 3d, 2p...)
-u_val    = value of the U parameter (in eV)
-
- - - - - - - -
-label(I)-manifold(I), j0_val(I)CHARACTER, REAL
-Remark: specs of J0 parameters are optional
-
-Syntax of the line:
-
-  J0 label(I)-manifold(I) j0_val(I)
-
-Where:
-J0       = string constant "J0"; indicates the specs for the J0 parameter will be given
-label    = label of the atom (as defined in ATOMIC_SPECIES)
-manifold = specs of the manifold (e.g., 3d, 2p...)
-j0_val   = value of the J0 parameter (in eV)
-
- - - - - - - -
-label(I)-manifold(I), label(J)-manifold(J), I, J, v_val(I,J)CHARACTER, CHARACTER, INTEGER, INTEGER, REAL
-Syntax of the line:
-
-  V label(I)-manifold(J) label(J)-manifold(J) I J v_val(I,J)
-
-Where:
-V           = string constant "V"; indicates the specs for the V parameter will be given
-label(I)    = label of the atom I (as defined in ATOMIC_SPECIES)
-manifold(I) = specs of the manifold for atom I (e.g., 3d, 2p...)
-label(J)    = label of the atom J (as defined in ATOMIC_SPECIES)
-manifold(J) = specs of the manifold for atom J (e.g., 3d, 2p...)
-I           = index of the atom I
-J           = index of the atom J
-v_val(I,J)  = value of the V parameter for the atom pair I,J (in eV)
-
-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
-
- -
-
-
- - This file has been created by helpdoc utility on Wed Feb 21 08:15:20 CET 2024. - - - diff --git a/PW/Doc/INPUT_PW.txt b/PW/Doc/INPUT_PW.txt deleted file mode 100644 index dad1a61ae..000000000 --- a/PW/Doc/INPUT_PW.txt +++ /dev/null @@ -1,4824 +0,0 @@ -*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** - ------------------------------------------------------------------------- -INPUT FILE DESCRIPTION - -Program: pw.x / PWscf / Quantum ESPRESSO (version: 7.3.1) ------------------------------------------------------------------------- - - -Input data format: { } = optional, [ ] = it depends, | = or - -All quantities whose dimensions are not explicitly specified are in -RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied -by e); potentials are in energy units (i.e. they are multiplied by e). - -BEWARE: TABS, CRLF, ANY OTHER STRANGE CHARACTER, ARE A SOURCES OF TROUBLE -USE ONLY PLAIN ASCII TEXT FILES (CHECK THE FILE TYPE WITH UNIX COMMAND "file") - -Namelists must appear in the order given below. -Comment lines in namelists can be introduced by a "!", exactly as in -fortran code. Comments lines in cards can be introduced by -either a "!" or a "#" character in the first position of a line. -Do not start any line in cards with a "/" character. -Leave a space between card names and card options, e.g. -ATOMIC_POSITIONS (bohr), not ATOMIC_POSITIONS(bohr) - - -Structure of the input data: -=============================================================================== - -&CONTROL - ... -/ - -&SYSTEM - ... -/ - -&ELECTRONS - ... -/ - -[ &IONS - ... - / ] - -[ &CELL - ... - / ] - -[ &FCP - ... - / ] - -[ &RISM - ... - / ] - -ATOMIC_SPECIES - X Mass_X PseudoPot_X - Y Mass_Y PseudoPot_Y - Z Mass_Z PseudoPot_Z - -ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } - X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)} - Y 0.5 0.0 0.0 - Z 0.0 0.2 0.2 - -K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } -if (gamma) - nothing to read -if (automatic) - nk1, nk2, nk3, k1, k2, k3 -if (not automatic) - nks - xk_x, xk_y, xk_z, wk -if (tpipa_b or crystal_b in a 'bands' calculation) see Doc/brillouin_zones.pdf - -[ CELL_PARAMETERS { alat | bohr | angstrom } - v1(1) v1(2) v1(3) - v2(1) v2(2) v2(3) - v3(1) v3(2) v3(3) ] - -[ OCCUPATIONS - f_inp1(1) f_inp1(2) f_inp1(3) ... f_inp1(10) - f_inp1(11) f_inp1(12) ... f_inp1(nbnd) - [ f_inp2(1) f_inp2(2) f_inp2(3) ... f_inp2(10) - f_inp2(11) f_inp2(12) ... f_inp2(nbnd) ] ] - -[ CONSTRAINTS - nconstr { constr_tol } - constr_type(.) constr(1,.) constr(2,.) [ constr(3,.) constr(4,.) ] { constr_target(.) } ] - -[ ATOMIC_VELOCITIES - label(1) vx(1) vy(1) vz(1) - ..... - label(n) vx(n) vy(n) vz(n) ] - -[ ATOMIC_FORCES - label(1) Fx(1) Fy(1) Fz(1) - ..... - label(n) Fx(n) Fy(n) Fz(n) ] - -[ ADDITIONAL_K_POINTS - see: K_POINTS ] - -[ SOLVENTS - label(1) Density(1) Molecule(1) - label(2) Density(2) Molecule(2) - ..... - label(nsolv) Density(nsolv) Molecule(nsolv) ] - -[ HUBBARD { atomic | ortho-atomic | norm-atomic | wf | pseudo } - if (DFT+U) - U label(1)-manifold(1) u_val(1) - [ J0 label(1)-manifold(1) j0_val(1) ] - ..... - U label(n)-manifold(n) u_val(n) - [ J0 label(n)-manifold(n) j0_val(n) ] - if (DFT+U+J) - paramType(1) label(1)-manifold(1) paramValue(1) - ..... - paramType(n) label(n)-manifold(n) paramValue(n) - if (DFT+U+V) - U label(I)-manifold(I) u_val(I) - [ J0 label(I)-manifold(I) j0_val(I) ] - V label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J) - ..... - U label(N)-manifold(N) u_val(N) - [ J0 label(N)-manifold(N) j0_val(N) ] - V label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M) -] -All Hubbard parameters must be specified in eV. -manifold = 3d, 2p, 4f... -paramType = U, J, B, E2, or E3 -Check Doc/Hubbard_input.pdf for more details. - - - -======================================================================== -NAMELIST: &CONTROL - - +-------------------------------------------------------------------- - Variable: calculation - - Type: CHARACTER - Default: 'scf' - Description: - A string describing the task to be performed. Options are: - 'scf' - 'nscf' - 'bands' - 'relax' - 'md' - 'vc-relax' - 'vc-md' - - (vc = variable-cell). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: title - - Type: CHARACTER - Default: ' ' - Description: reprinted on output. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: verbosity - - Type: CHARACTER - Default: 'low' - Description: - Currently two verbosity levels are implemented: - 'high' - 'low' - - 'debug' and 'medium' have the same effect as 'high'; - 'default' and 'minimal' as 'low' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: restart_mode - - Type: CHARACTER - Default: 'from_scratch' - Description: - Available options are: - - 'from_scratch' : - From scratch. This is the normal way to perform a PWscf calculation - - 'restart' : - From previous interrupted run. Use this switch only if you want to - continue, using the same number of processors and parallelization, - an interrupted calculation. Do not use to start a new one, or to - perform a non-scf calculations. Works only if the calculation was - cleanly stopped using variable "max_seconds", or by user request - with an "exit file" (i.e.: create a file "prefix".EXIT, in directory - "outdir"; see variables "prefix", "outdir"). The default for - "startingwfc" and "startingpot" is set to 'file'. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: wf_collect - - Type: LOGICAL - Description: OBSOLETE - NO LONGER IMPLEMENTED - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nstep - - Type: INTEGER - Description: number of molecular-dynamics or structural optimization steps - performed in this run. If set to 0, the code performs a quick - "dry run", stopping just after initialization. This is useful - to check for input correctness and to have the summary printed. - NOTE: in MD calculations, the code will perform "nstep" steps - even if restarting from a previously interrupted calculation. - Default: 1 if "calculation" == 'scf', 'nscf', 'bands'; - 50 for the other cases - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: iprint - - Type: INTEGER - Default: write only at convergence - Description: When "calculation" == 'md' (molecular dynamics) - trajectory is written every iprint md steps. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tstress - - Type: LOGICAL - Default: .false. - Description: calculate stress. It is set to .TRUE. automatically if - "calculation" == 'vc-md' or 'vc-relax' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tprnfor - - Type: LOGICAL - Description: calculate forces. It is set to .TRUE. automatically if - "calculation" == 'relax','md','vc-md' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dt - - Type: REAL - Default: 20.D0 - Description: time step for molecular dynamics, in Rydberg atomic units - (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses - Hartree atomic units, half that much!!!) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: outdir - - Type: CHARACTER - Default: value of the ESPRESSO_TMPDIR environment variable if set; - current directory ('./') otherwise - Description: input, temporary, output files are found in this directory, - see also "wfcdir" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: wfcdir - - Type: CHARACTER - Default: same as "outdir" - Description: This directory specifies where to store files generated by - each processor (*.wfc{N}, *.igk{N}, etc.). Useful for - machines without a parallel file system: set "wfcdir" to - a local file system, while "outdir" should be a parallel - or network file system, visible to all processors. Beware: - in order to restart from interrupted runs, or to perform - further calculations using the produced data files, you - may need to copy files to "outdir". Works only for pw.x. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: prefix - - Type: CHARACTER - Default: 'pwscf' - Description: prepended to input/output filenames: - prefix.wfc, prefix.rho, etc. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lkpoint_dir - - Type: LOGICAL - Description: OBSOLETE - NO LONGER IMPLEMENTED - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: max_seconds - - Type: REAL - Default: 1.D+7, or 150 days, i.e. no time limit - Description: Jobs stops after "max_seconds" CPU time. Use this option - in conjunction with option "restart_mode" if you need to - split a job too long to complete into shorter jobs that - fit into your batch queues. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: etot_conv_thr - - Type: REAL - Default: 1.0D-4 - Description: Convergence threshold on total energy (a.u) for ionic - minimization: the convergence criterion is satisfied - when the total energy changes less than "etot_conv_thr" - between two consecutive scf steps. Note that "etot_conv_thr" - is extensive, like the total energy. - See also "forc_conv_thr" - both criteria must be satisfied - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: forc_conv_thr - - Type: REAL - Default: 1.0D-3 - Description: Convergence threshold on forces (a.u) for ionic minimization: - the convergence criterion is satisfied when all components of - all forces are smaller than "forc_conv_thr". - See also "etot_conv_thr" - both criteria must be satisfied - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: disk_io - - Type: CHARACTER - Default: see below - Description: - Specifies the amount of disk I/O activity: - (only for binary files and xml data file in data directory; - other files printed at each molecular dynamics / structural - optimization step are not controlled by this option ) - - 'high' : - save charge to disk at each SCF step, - keep wavefunctions on disk (in "distributed" format), - save mixing data as well. - Do not use this option unless you have a good reason! - It is no longer needed to specify 'high' in order to be able - to restart from an interrupted calculation (see "restart_mode") - - 'medium' : - save charge to disk at each SCF step, - keep wavefunctions on disk only if more than one k-point, - per process is present, otherwise keep them in memory; - save them to disk only at the end (in "portable" format) - - 'low' : - save charge to disk at each SCF step, - keep wavefunctions in memory (for all k-points), - save them to disk only at the end (in "portable" format). - Reduces I/O but increases memory wrt the previous cases - - 'nowf' : - save to disk only the xml data file and the charge density - at convergence, never save wavefunctions. Restarting from - an interrupted calculation is not possible with this option. - - 'minimal' : - save to disk only the xml data file at convergence - - 'none' : - do not save anything to disk - - Default is 'low' for the scf case, 'medium' otherwise. - Note that the needed RAM increases as disk I/O decreases - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: pseudo_dir - - Type: CHARACTER - Default: value of the $ESPRESSO_PSEUDO environment variable if set; - '$HOME/espresso/pseudo/' otherwise - Description: directory containing pseudopotential files - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tefield - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. a saw-like potential simulating an electric field - is added to the bare ionic potential. See variables "edir", - "eamp", "emaxpos", "eopreg" for the form and size of - the added potential. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dipfield - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. and "tefield"==.TRUE. a dipole correction is also - added to the bare ionic potential - implements the recipe - of L. Bengtsson, PRB 59, 12301 (1999). See variables "edir", - "emaxpos", "eopreg" for the form of the correction. Must - be used ONLY in a slab geometry, for surface calculations, - with the discontinuity FALLING IN THE EMPTY SPACE. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lelfield - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. a homogeneous finite electric field described - through the modern theory of the polarization is applied. - This is different from "tefield" == .true. ! - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nberrycyc - - Type: INTEGER - Default: 1 - Description: In the case of a finite electric field ( "lelfield" == .TRUE. ) - it defines the number of iterations for converging the - wavefunctions in the electric field Hamiltonian, for each - external iteration on the charge density - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lorbm - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. perform orbital magnetization calculation. - If finite electric field is applied ("lelfield"==.true.) only Kubo terms are computed - [for details see New J. Phys. 12, 053032 (2010), doi:10.1088/1367-2630/12/5/053032]. - - The type of calculation is 'nscf' and should be performed on an automatically - generated uniform grid of k points. - - Works ONLY with norm-conserving pseudopotentials. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lberry - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. perform a Berry phase calculation. - See the header of PW/src/bp_c_phase.f90 for documentation. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: gdir - - Type: INTEGER - Description: For Berry phase calculation: direction of the k-point - strings in reciprocal space. Allowed values: 1, 2, 3 - 1=first, 2=second, 3=third reciprocal lattice vector - For calculations with finite electric fields - ("lelfield"==.true.) "gdir" is the direction of the field. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nppstr - - Type: INTEGER - Description: For Berry phase calculation: number of k-points to be - calculated along each symmetry-reduced string. - The same for calculation with finite electric fields - ("lelfield"==.true.). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: gate - - Type: LOGICAL - Default: .FALSE. - See: zgate, relaxz, block, block_1, block_2, block_height - Description: In the case of charged cells ("tot_charge" .ne. 0) setting gate = .TRUE. - represents the counter charge (i.e. -tot_charge) not by a homogeneous - background charge but with a charged plate, which is placed at "zgate" - (see below). Details of the gate potential can be found in - T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). - Note, that in systems which are not symmetric with respect to the plate, - one needs to enable the dipole correction! ("dipfield"=.true.). - Currently, symmetry can be used with gate=.true. but carefully check - that no symmetry is included which maps z to -z even if in principle one - could still use them for symmetric systems (i.e. no dipole correction). - For "nosym"=.false. verbosity is set to 'high'. - Note: this option was called "monopole" in v6.0 and 6.1 of pw.x - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: twochem - - Type: LOGICAL - Default: .FALSE. - See: nelec_cond, nbnd_cond, degauss_cond - Description: IF .TRUE. , a two chemical potential calculation for the simulation of - photoexcited systems is performed, constraining a fraction of the - electrons in the conduction manifold. - See G. Marini, M. Calandra; PRB 104, 144103 (2021). - Note: requires "occupations" to be set to 'smearing'. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lfcp - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE. perform a constant bias potential (constant-mu) calculation - for a system with ESM method. See the header of PW/src/fcp_module.f90 - for documentation. To perform the calculation, you must set a namelist FCP. - - NB: - - The total energy displayed in output includes the potentiostat - contribution (-mu*N). - - "calculation" must be 'relax' or 'md'. - - "assume_isolated" = 'esm' and "esm_bc" = 'bc2' or 'bc3' must be set - in "SYSTEM" namelist. - - ESM-RISM is also supported ("assume_isolated" = 'esm' and "esm_bc" = 'bc1' - and "trism" = .TRUE.). - - "ignore_wolfe" is always .TRUE., for BFGS. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: trism - - Type: LOGICAL - Default: .FALSE. - Description: 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 "RISM" and a card "SOLVENTS". - - If "assume_isolated" = 'esm' and "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 "mixing_beta" is 0.2 - for both 3D-RISM and Laue-RISM. - - For structural relaxation with BFGS, - "ignore_wolfe" is always .TRUE. . - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &SYSTEM - - +-------------------------------------------------------------------- - Variable: ibrav - - Type: INTEGER - Status: REQUIRED - Description: Bravais-lattice index. Optional only if space_group is set. - If ibrav /= 0, specify EITHER [ "celldm"(1)-"celldm"(6) ] - OR [ "A", "B", "C", "cosAB", "cosAC", "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 "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 "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 "CELL_PARAMETERS" and "ATOMIC_POSITIONS" - - ibrav structure celldm(2)-celldm(6) - or: b,c,cosbc,cosac,cosab - 0 free - crystal axis provided in input: see card "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 - +-------------------------------------------------------------------- - - ///--- - EITHER: - - +-------------------------------------------------------------------- - Variable: celldm(i), i=1,6 - - Type: REAL - See: ibrav - Description: Crystallographic constants - see the "ibrav" variable. - Specify either these OR "A","B","C","cosAB","cosBC","cosAC" NOT both. - Only needed values (depending on "ibrav") must be specified - alat = "celldm"(1) is the lattice parameter "a" (in BOHR) - If "ibrav"==0, only "celldm"(1) is used if present; - cell vectors are read from card "CELL_PARAMETERS" - +-------------------------------------------------------------------- - - OR: - - +-------------------------------------------------------------------- - Variables: A, B, C, cosAB, cosAC, cosBC - - Type: REAL - See: ibrav - Description: 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 "ibrav". - Specify either these OR "celldm" but NOT both. - Only needed values (depending on "ibrav") must be specified. - - The lattice parameter alat = A (in ANGSTROM ). - - If "ibrav" == 0, only A is used if present, and - cell vectors are read from card "CELL_PARAMETERS". - +-------------------------------------------------------------------- - - \\\--- - - +-------------------------------------------------------------------- - Variable: nat - - Type: INTEGER - Status: REQUIRED - Description: number of atoms in the unit cell (ALL atoms, except if - space_group is set, in which case, INEQUIVALENT atoms) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ntyp - - Type: INTEGER - Status: REQUIRED - Description: number of types of atoms in the unit cell - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nbnd - - Type: INTEGER - Default: for an insulator, "nbnd" = number of valence bands - ("nbnd" = # of electrons /2); - for a metal, 20% more (minimum 4 more) - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nbnd_cond - - Type: INTEGER - Default: nbnd_cond = "nbnd" - # of electrons / 2 in the collinear case; - nbnd_cond = "nbnd" - # of electrons in the noncollinear case. - Description: Number of electronic states in the conduction manifold - for a two chemical-potential calculation ("twochem"=.true.). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tot_charge - - Type: REAL - Default: 0.0 - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting_charge(i), i=1,ntyp - - Type: REAL - Default: 0.0 - Description: starting charge on atomic type 'i', - to create starting potential with "startingpot" = 'atomic'. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tot_magnetization - - Type: REAL - Default: -10000 [unspecified] - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting_magnetization(i), i=1,ntyp - - Type: REAL - Default: 0 - Description: 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 - "tot_magnetization" for LSDA, "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. - - NOTE 1: "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. - - NOTE 2: If you fix the magnetization with - "tot_magnetization", do not specify "starting_magnetization". - - 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.). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecutwfc - - Type: REAL - Status: REQUIRED - Description: kinetic energy cutoff (Ry) for wavefunctions - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecutrho - - Type: REAL - Default: 4 * "ecutwfc" - Description: 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 "ecutwfc", typically). - PAW datasets can often be used at 4*"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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecutfock - - Type: REAL - Default: ecutrho - Description: Kinetic energy cutoff (Ry) for the exact exchange operator in - EXX type calculations. By default this is the same as "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. "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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: nr1, nr2, nr3 - - Type: INTEGER - Description: 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 "ecutrho") - Note: you must specify all three dimensions for this setting to - be used. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: nr1s, nr2s, nr3s - - Type: INTEGER - Description: Three-dimensional mesh for wavefunction FFT and for the smooth - part of charge density ( smooth grid ). - Coincides with "nr1", "nr2", "nr3" if "ecutrho" = 4 * ecutwfc ( default ) - Note: you must specify all three dimensions for this setting to - be used. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nosym - - Type: LOGICAL - Default: .FALSE. - Description: 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 "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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nosym_evc - - Type: LOGICAL - Default: .FALSE. - Description: 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 "noinv"=.true. is specified. - This option differs from "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!) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: noinv - - Type: LOGICAL - Default: .FALSE. - Description: if (.TRUE.) disable the usage of k => -k symmetry - (time reversal) in k-point generation - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: no_t_rev - - Type: LOGICAL - Default: .FALSE. - Description: if (.TRUE.) disable the usage of magnetic symmetry operations - that consist in a rotation + time reversal. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: force_symmorphic - - Type: LOGICAL - Default: .FALSE. - Description: if (.TRUE.) force the symmetry group to be symmorphic by disabling - symmetry operations having an associated fractionary translation - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: use_all_frac - - Type: LOGICAL - Default: .FALSE. - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: occupations - - Type: CHARACTER - Description: - Available options are: - - 'smearing' : - gaussian smearing for metals; - see variables "smearing" and "degauss" - - '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 "K_POINTS"). - Well suited for calculation of DOS, - less so (because not variational) for - force/optimization/dynamics calculations. - - 'tetrahedra_lin' : - Original linear tetrahedron method. - To be used only as a reference; - the optimized tetrahedron method is more efficient. - - 'tetrahedra_opt' : - Optimized tetrahedron method: - see M. Kawamura, PRB 89, 094515 (2014). - Can be used for phonon calculations as well. - - 'fixed' : - for insulators with a gap - - 'from_input' : - The occupation are read from input file, - card "OCCUPATIONS". Option valid only for a - single k-point, requires "nbnd" to be set - in input. Occupations should be consistent - with the value of "tot_charge". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: one_atom_occupations - - Type: LOGICAL - Default: .FALSE. - Description: This flag is used for isolated atoms ("nat"=1) together with - "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 - ("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 - "starting_spin_angle" to .TRUE.. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting_spin_angle - - Type: LOGICAL - Default: .FALSE. - Description: In the spin-orbit case when "domag"=.TRUE., by default, - the starting wavefunctions are initialized as in scalar - relativistic noncollinear case without spin-orbit. - - By setting "starting_spin_angle"=.TRUE. this behaviour can - be changed and the initial wavefunctions are radial - functions multiplied by spin-angle functions. - - When "domag"=.FALSE. the initial wavefunctions are always - radial functions multiplied by spin-angle functions - independently from this flag. - - When "lspinorb" is .FALSE. this flag is not used. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: degauss_cond - - Type: REAL - Default: 0.D0 Ry - Description: value of the gaussian spreading (Ry) for brillouin-zone - integration in the conduction manifold in a two-chemical - potential calculation ("twochem"=.true.). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nelec_cond - - Type: REAL - Default: 0.D0 - Description: Number of electrons placed in the conduction manifold in a two-chemical - potential calculation ("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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: degauss - - Type: REAL - Default: 0.D0 Ry - Description: value of the gaussian spreading (Ry) for brillouin-zone - integration in metals. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: smearing - - Type: CHARACTER - Default: 'gaussian' - Description: - Available options are: - - 'gaussian', 'gauss' : - ordinary Gaussian spreading (Default) - - 'methfessel-paxton', 'm-p', 'mp' : - Methfessel-Paxton first-order spreading - (see PRB 40, 3616 (1989)). - - 'marzari-vanderbilt', 'cold', 'm-v', 'mv' : - Marzari-Vanderbilt-DeVita-Payne cold smearing - (see PRL 82, 3296 (1999)) - - 'fermi-dirac', 'f-d', 'fd' : - smearing with Fermi-Dirac function - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nspin - - Type: INTEGER - Default: 1 - Description: 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 "nspin" in this case; - specify "noncolin"=.TRUE. instead - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: sic_gamma - - Type: REAL - Default: 0 - Description: Strength of the gammaDFT potential. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: pol_type - - Type: CHARACTER - Description: - Type of polaron in gammaDFT. - - 'e' : - electron polaron - - 'h' : - hole polaron - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: sic_energy - - Type: LOGICAL - Default: .false. - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: sci_vb - - Type: REAL - Default: 0 - Description: Valence band shift (in eV) through self-consistent - scissor operator. When performing gammaDFT calculations - of polarons, the polaron level is not shifted. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: sci_cb - - Type: REAL - Default: 0 - Description: Conduction band band shift (in eV) through self-consistent - scissor operator. When performing gammaDFT calculations - of polarons, the polaron level is not shifted. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: noncolin - - Type: LOGICAL - Default: .false. - Description: if .true. the program will perform a noncollinear calculation. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecfixed - - Type: REAL - Default: 0.0 - See: q2sigma - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: qcutz - - Type: REAL - Default: 0.0 - See: q2sigma - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: q2sigma - - Type: REAL - Default: 0.1 - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: input_dft - - Type: CHARACTER - Default: read from pseudopotential files - Description: 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! - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ace - - Type: LOGICAL - Default: true - Description: 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) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: exx_fraction - - Type: REAL - Default: it depends on the specified functional - Description: Fraction of EXX for hybrid functional calculations. In the case of - "input_dft"='PBE0', the default value is 0.25, while for "input_dft"='B3LYP' - the "exx_fraction" default value is 0.20. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: screening_parameter - - Type: REAL - Default: 0.106 - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: exxdiv_treatment - - Type: CHARACTER - Default: 'gygi-baldereschi' - Description: - Specific for EXX. It selects the kind of approach to be used - for treating the Coulomb potential divergencies at small q vectors. - - 'gygi-baldereschi' : - appropriate for cubic and quasi-cubic supercells - - 'vcut_spherical' : - appropriate for cubic and quasi-cubic supercells - (untested for non-orthogonal crystal axis) - - 'vcut_ws' : - appropriate for strongly anisotropic supercells, see also "ecutvcut" - (untested for non-orthogonal crystal axis) - - 'none' : - sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: x_gamma_extrapolation - - Type: LOGICAL - Default: .true. - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecutvcut - - Type: REAL - Default: 0.0 Ry - See: exxdiv_treatment - Description: Reciprocal space cutoff for correcting Coulomb potential - divergencies at small q vectors. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: nqx1, nqx2, nqx3 - - Type: INTEGER - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: localization_thr - - Type: REAL - Default: 0.0 - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Hubbard_occ(ityp,i), (ityp,i)=(1,1) ... (ntyp,3) - - Type: REAL - Default: read from pseudopotentials - Description: 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) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Hubbard_alpha(i), i=1,ntyp - - Type: REAL - Default: 0.D0 for all species - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Hubbard_beta(i), i=1,ntyp - - Type: REAL - Default: 0.D0 for all species - Description: 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). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting_ns_eigenvalue(m,ispin,ityp), (m,ispin,ityp)=(1,1,1) ... (2*lmax+1,nspin or npol,ntyp) - - Type: REAL - Default: -1.d0 that means NOT SET - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dmft - - Type: LOGICAL - Default: .FALSE. - Status: Requires compilation with hdf5 support - Description: 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 "electron_maxstep" = 1. - "K_POINTS" have to be identical and given explicitly with "nosym". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dmft_prefix - - Type: CHARACTER - Default: "prefix" - Description: 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)] - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ensemble_energies - - Type: LOGICAL - Default: .false. - Description: If "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. - "input_dft" must be set to a BEEF-type functional - (e.g. input_dft = 'BEEF-vdW') - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: edir - - Type: INTEGER - Description: 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; - "edir" = 1, 2 or 3. Used only if "tefield" is .TRUE. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: emaxpos - - Type: REAL - Default: 0.5D0 - Description: Position of the maximum of the saw-like potential along crystal - axis "edir", within the unit cell (see below), 0 < emaxpos < 1 - Used only if "tefield" is .TRUE. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: eopreg - - Type: REAL - Default: 0.1D0 - Description: Zone in the unit cell where the saw-like potential decreases. - ( see below, 0 < eopreg < 1 ). Used only if "tefield" is .TRUE. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: eamp - - Type: REAL - Default: 0.001 a.u. - Description: Amplitude of the electric field, in ***Hartree*** a.u.; - 1 a.u. = 51.4220632*10^10 V/m. Used only if "tefield"==.TRUE. - The saw-like potential increases with slope "eamp" in the - region from ("emaxpos"+"eopreg"-1) to ("emaxpos"), then decreases - to 0 until ("emaxpos"+"eopreg"), in units of the crystal - vector "edir". Important: the change of slope of this - potential must be located in the empty region, or else - unphysical forces will result. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: angle1(i), i=1,ntyp - - Type: REAL - Description: The angle expressed in degrees between the initial - magnetization and the z-axis. For noncollinear calculations - only; index i runs over the atom types. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: angle2(i), i=1,ntyp - - Type: REAL - Description: The angle expressed in degrees between the projection - of the initial magnetization on x-y plane and the x-axis. - For noncollinear calculations only. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lforcet - - Type: LOGICAL - Description: When starting a non collinear calculation using an existing density - file from a collinear lsda calculation assumes previous density points in - z direction and rotates it in the direction described by "angle1" and - "angle2" variables for atomic type 1 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: constrained_magnetization - - Type: CHARACTER - See: lambda, fixed_magnetization - Default: 'none' - Description: - Used to perform constrained calculations in magnetic systems. - Currently available choices: - - 'none' : - no constraint - - '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 "tot_magnetization" for LSDA - - '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 - - '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. - - '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 - - 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) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fixed_magnetization(i), i=1,3 - - Type: REAL - See: constrained_magnetization - Default: 0.d0 - Description: total magnetization vector (x,y,z components) to be kept - fixed when "constrained_magnetization"=='total' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lambda - - Type: REAL - See: constrained_magnetization - Default: 1.d0 - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: report - - Type: INTEGER - Default: -1 - Description: determines when atomic magnetic moments are printed on output: - report = 0 never - report =-1 at the beginning of the scf and at convergence - report = N as -1, plus every N scf iterations - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lspinorb - - Type: LOGICAL - Description: if .TRUE. the noncollinear code can use a pseudopotential with - spin-orbit. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: assume_isolated - - Type: CHARACTER - Default: 'none' - Description: - Used to perform calculation assuming the system to be - isolated (a molecule or a cluster in a 3D supercell). - - Currently available choices: - - 'none' : - (default): regular periodic calculation w/o any correction. - - '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 ("ibrav"=1,2,3). - Theory: G.Makov, and M.C.Payne, - "Periodic boundary conditions in ab initio - calculations" , PRB 51, 4014 (1995). - - '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. - - '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 "esm_bc" to - choose boundary conditions). If between two - electrodes, an optional electric field - ("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 - "cell_dofree"='2Dxy' or other parameters so that - c-vector along z-axis should not be moved. - - See "esm_bc", "esm_efield", "esm_w", "esm_nfit". - - '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 "cell_dofree"= '2Dxy' in a vc-relax calculation. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: esm_bc - - Type: CHARACTER - See: assume_isolated - Default: 'pbc' - Description: - If "assume_isolated" = 'esm', determines the boundary - conditions used for either side of the slab. - - Currently available choices: - - 'pbc' : - (default): regular periodic calculation (no ESM). - - 'bc1' : - Vacuum-slab-vacuum (open boundary conditions). - - 'bc2' : - Metal-slab-metal (dual electrode configuration). - See also "esm_efield". - - 'bc3' : - Vacuum-slab-metal - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: esm_w - - Type: REAL - See: assume_isolated - Default: 0.d0 - Description: If "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] ). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: esm_efield - - Type: REAL - See: assume_isolated - Default: 0.d0 - Description: If "assume_isolated" = 'esm' and "esm_bc" = 'bc2', gives the - magnitude of the electric field [Ry/a.u.] to be applied - between semi-infinite ESM electrodes. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: esm_nfit - - Type: INTEGER - See: assume_isolated - Default: 4 - Description: If "assume_isolated" = 'esm', gives the number of z-grid points - for the polynomial fit along the cell edge. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: lgcscf - - Type: LOGICAL - Default: .FALSE. - Description: 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). - - "assume_isolated" = 'esm' and "esm_bc" = 'bc2' or 'bc3' must be set - in "SYSTEM" namelist. - - ESM-RISM is also supported ("assume_isolated" = 'esm' and "esm_bc" = 'bc1' - and "trism" = .TRUE.). - - "mixing_mode" has to be 'TF' or 'local-TF', also its default is 'TF.' - - The default of "mixing_beta" is 0.1 with ESM-RISM, 0.2 without ESM-RISM. - - The default of "diago_thr_init" is 1.D-5. - - "diago_full_acc" is always .TRUE. . - - "diago_rmm_conv" is always .TRUE. . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: gcscf_mu - - Type: REAL - Status: REQUIRED - Description: The target Fermi energy (eV) of GC-SCF. One can start - with appropriate total charge of the system by giving "tot_charge" . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: gcscf_conv_thr - - Type: REAL - Default: 1.D-2 - Description: Convergence threshold of Fermi energy (eV) for GC-SCF. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: gcscf_beta - - Type: REAL - Default: 0.05D0 - Description: Mixing factor for GC-SCF. - Larger values are recommended, - if systems with small DOS on Fermi surface as graphite. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: 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 - Description: - Type of Van der Waals correction. Allowed values: - - 'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' : - Semiempirical Grimme's DFT-D2. Optional variables: - "london_s6", "london_rcut", "london_c6", "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 - - 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' : - Semiempirical Grimme's DFT-D3. Optional variables: - "dftd3_version", "dftd3_threebody" - S. Grimme et al, J. Chem. Phys 132, 154104 (2010), doi:10.1063/1.3382344 - - 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' : - Tkatchenko-Scheffler dispersion corrections with first-principle derived - C6 coefficients. - Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated" - See A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009). - - 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' : - Many-body dipersion (MBD) correction to long-range interactions. - Optional variables: "ts_vdw_isolated" - A. Ambrosetti, A. M. Reilly, R. A. DiStasio, A. Tkatchenko, J. Chem. Phys. 140 - 18A508 (2014). - - 'XDM', 'xdm' : - Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "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 - - Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: london - - Type: LOGICAL - Default: .FALSE. - Status: OBSOLESCENT, same as "vdw_corr"='DFT-D' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: london_s6 - - Type: REAL - Default: 0.75 - Description: global scaling parameter for DFT-D. Default is good for PBE. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: london_c6(i), i=1,ntyp - - Type: REAL - Default: standard Grimme-D2 values - Description: 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 ) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: london_rvdw(i), i=1,ntyp - - Type: REAL - Default: standard Grimme-D2 values - Description: 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 ) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: london_rcut - - Type: REAL - Default: 200 - Description: cutoff radius (a.u.) for dispersion interactions - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dftd3_version - - Type: integer - Default: 3 - Description: - Version of Grimme implementation of Grimme-D3: - - dftd3_version = 2 : - Original Grimme-D2 parametrization - - dftd3_version = 3 : - Grimme-D3 (zero damping) - - dftd3_version = 4 : - Grimme-D3 (BJ damping) - - dftd3_version = 5 : - Grimme-D3M (zero damping) - - dftd3_version = 6 : - Grimme-D3M (BJ damping) - - NOTE: not all functionals are parametrized. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: dftd3_threebody - - Type: LOGICAL - Default: TRUE - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ts_vdw_econv_thr - - Type: REAL - Default: 1.D-6 - Description: 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ts_vdw_isolated - - Type: LOGICAL - Default: .FALSE. - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: xdm - - Type: LOGICAL - Default: .FALSE. - Status: OBSOLESCENT, same as "vdw_corr"='xdm' - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: xdm_a1 - - Type: REAL - Default: 0.6836 - Description: 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: - http://schooner.chem.dal.ca/wiki/XDM - A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013), - doi:10.1063/1.4705760 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: xdm_a2 - - Type: REAL - Default: 1.5045 - Description: 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: - http://schooner.chem.dal.ca/wiki/XDM - A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013), - doi:10.1063/1.4705760 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: space_group - - Type: INTEGER - Default: 0 - Description: 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 "uniqueb", - "origin_choice", "rhombohedral" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: uniqueb - - Type: LOGICAL - Default: .FALSE. - Description: Used only for monoclinic lattices. If .TRUE. the b - unique "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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: origin_choice - - Type: INTEGER - Default: 1 - Description: Used only for space groups that in the ITA allow - the use of two different origins. "origin_choice"=1, - means the first origin, while "origin_choice"=2 is the - second origin. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rhombohedral - - Type: LOGICAL - Default: .TRUE. - Description: 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 "ibrav"=5 is used in both cases. - +-------------------------------------------------------------------- - - ///--- - VARIABLES USED ONLY IF "GATE" = .TRUE. - - +-------------------------------------------------------------------- - Variable: zgate - - Type: REAL - Default: 0.5 - Description: used only if "gate" = .TRUE. - Specifies the position of the charged plate which represents - the counter charge in doped systems ("tot_charge" .ne. 0). - In units of the unit cell length in z direction, "zgate" in ]0,1[ - Details of the gate potential can be found in - T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: relaxz - - Type: LOGICAL - Default: .FALSE. - Description: used only if "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 ("block"=.TRUE.) to avoid the atoms moving to - the position of the plate or the dipole of the dipole - correction ("dipfield"=.TRUE.). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: block - - Type: LOGICAL - Default: .FALSE. - Description: used only if "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 "block_1" to "block_2" and - has a height of block_height. - If "dipfield" = .TRUE. then "eopreg" is used for a smooth increase and - decrease of the potential barrier. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: block_1 - - Type: REAL - Default: 0.45 - Description: used only if "gate" = .TRUE. and "block" = .TRUE. - lower beginning of the potential barrier, in units of the - unit cell size along z, "block_1" in ]0,1[ - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: block_2 - - Type: REAL - Default: 0.55 - Description: used only if "gate" = .TRUE. and "block" = .TRUE. - upper beginning of the potential barrier, in units of the - unit cell size along z, "block_2" in ]0,1[ - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: block_height - - Type: REAL - Default: 0.1 - Description: used only if "gate" = .TRUE. and "block" = .TRUE. - Height of the potential barrier in Rydberg. - +-------------------------------------------------------------------- - - \\\--- - - +-------------------------------------------------------------------- - Variable: nextffield - - Type: INTEGER - Default: 0 - Description: Number of activated external ionic force fields. - See Doc/ExternalForceFields.tex for further explanation and parameterizations - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &ELECTRONS - - +-------------------------------------------------------------------- - Variable: electron_maxstep - - Type: INTEGER - Default: 100 - Description: maximum number of iterations in a scf step. If exact exchange is active, - this will affect the inner loops. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: exx_maxstep - - Type: INTEGER - Default: 100 - Description: maximum number of outer iterations in a scf calculation with exact exchange. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: scf_must_converge - - Type: LOGICAL - Default: .TRUE. - Description: If .false. do not stop molecular dynamics or ionic relaxation - when electron_maxstep is reached. Use with care. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: conv_thr - - Type: REAL - Default: 1.D-6 - Description: 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 "diago_thr_init" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: adaptive_thr - - Type: LOGICAL - Default: .FALSE - Description: If .TRUE. this turns on the use of an adaptive "conv_thr" for - the inner scf loops when using EXX. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: conv_thr_init - - Type: REAL - Default: 1.D-3 - Description: When "adaptive_thr" = .TRUE. this is the convergence threshold - used for the first scf cycle. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: conv_thr_multi - - Type: REAL - Default: 1.D-1 - Description: When "adaptive_thr" = .TRUE. the convergence threshold for - each scf cycle is given by: - max( "conv_thr", "conv_thr_multi" * dexx ) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mixing_mode - - Type: CHARACTER - Default: 'plain' - Description: - Available options are: - - 'plain' : - charge density Broyden mixing - - 'TF' : - as above, with simple Thomas-Fermi screening - (for highly homogeneous systems) - - 'local-TF' : - as above, with local-density-dependent TF screening - (for highly inhomogeneous systems) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mixing_beta - - Type: REAL - Default: 0.7D0 - Description: mixing factor for self-consistency - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mixing_ndim - - Type: INTEGER - Default: 8 - Description: number of iterations used in mixing scheme. - If you are tight with memory, you may reduce it to 4 or so. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mixing_fixed_ns - - Type: INTEGER - Default: 0 - Description: For DFT+U : number of iterations with fixed ns ( ns is the - atomic density appearing in the Hubbard term ). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diagonalization - - Type: CHARACTER - Default: 'david' - Description: - Available options are: - - 'david' : - Davidson iterative diagonalization with overlap matrix - (default). Fast, may in some rare cases fail. - - 'cg' : - Conjugate-gradient-like band-by-band diagonalization. - MUCH slower than 'david' but uses less memory and is - (a little bit) more robust. - - 'ppcg' : - PPCG iterative diagonalization - - 'paro', 'ParO' : - ParO iterative diagonalization - - '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: "diago_rmm_ndim" and "diago_rmm_conv" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_thr_init - - Type: REAL - Description: 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 ("conv_thr"/N elec)/10. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_cg_maxiter - - Type: INTEGER - Description: For conjugate gradient diagonalization: max number of iterations - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_ppcg_maxiter - - Type: INTEGER - Description: For ppcg diagonalization: max number of iterations - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_david_ndim - - Type: INTEGER - Default: 2 - Description: 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 - "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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_rmm_ndim - - Type: INTEGER - Default: 4 - Description: For RMM-DIIS diagonalization: dimension of workspace - (number of wavefunction packets, at least 2 needed). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_rmm_conv - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., RMM-DIIS is performed up to converge. - If .FALSE., RMM-DIIS is performed only once. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_gs_nblock - - Type: INTEGER - Default: 16 - Description: For RMM-DIIS diagonalization: - blocking size of Gram-Schmidt orthogonalization - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: diago_full_acc - - Type: LOGICAL - Default: .FALSE. - Description: 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). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: efield - - Type: REAL - Default: 0.D0 - Description: Amplitude of the finite electric field (in Ry a.u.; - 1 a.u. = 36.3609*10^10 V/m). Used only if "lelfield"==.TRUE. - and if k-points ("K_POINTS" card) are not automatic. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: efield_cart(i), i=1,3 - - Type: REAL - Default: (0.D0, 0.D0, 0.D0) - Description: Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in - cartesian axis. Used only if "lelfield"==.TRUE. and if - k-points ("K_POINTS" card) are automatic. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: efield_phase - - Type: CHARACTER - Default: 'none' - Description: - Available options are: - - 'read' : - set the zero of the electronic polarization (with "lelfield"==.true..) - to the result of a previous calculation - - 'write' : - write on disk data on electronic polarization to be read in another - calculation - - 'none' : - none of the above points - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: startingpot - - Type: CHARACTER - Description: - Available options are: - - 'atomic' : - starting potential from atomic charge superposition - (default for scf, *relax, *md) - - 'file' : - start from existing "charge-density.xml" file in the - directory specified by variables "prefix" and "outdir" - For nscf and bands calculation this is the default - and the only sensible possibility. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: startingwfc - - Type: CHARACTER - Default: 'atomic+random' - Description: - Available options are: - - '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. - - 'atomic+random' : - As above, plus a superimposed "randomization" - of atomic orbitals. Prevents the "loss" of states - mentioned above. - - 'random' : - Start from random wfcs. Slower start of scf but safe. - It may also reduce memory usage in conjunction with - "diagonalization"='cg'. - - 'file' : - Start from an existing wavefunction file in the - directory specified by variables "prefix" and "outdir". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tqr - - Type: LOGICAL - Default: .FALSE. - Description: 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! - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: real_space - - Type: LOGICAL - Default: .FALSE. - Description: 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! - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &IONS - - REQUIRED IF "CALCULATION" == 'RELAX', 'MD', 'VC-RELAX', OR 'VC-MD' - OPTIONAL FOR "CALCULATION" == 'SCF' (ONLY "ION_POSITIONS" IS USED) - - +-------------------------------------------------------------------- - Variable: ion_positions - - Type: CHARACTER - Default: 'default' - Description: - Available options are: - - 'default' : - if restarting, use atomic positions read from the - restart file; in all other cases, use atomic - positions from standard input. - - 'from_input' : - read atomic positions from standard input, even if restarting. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ion_velocities - - Type: CHARACTER - Default: 'default' - Description: - Initial ionic velocities. Available options are: - - 'default' : - start a new simulation from random thermalized - distribution of velocities if "tempw" is set, - with zero velocities otherwise; restart from - atomic velocities read from the restart file - - 'from_input' : - start or continue the simulation with atomic - velocities read from standard input - see card - "ATOMIC_VELOCITIES" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ion_dynamics - - Type: CHARACTER - Description: - Specify the type of ionic dynamics. - - For different type of calculation different possibilities are - allowed and different default values apply: - - CASE ( "calculation" == 'relax' ) - - 'bfgs' : - (default) use BFGS quasi-newton algorithm, - based on the trust radius procedure, - for structural relaxation - - 'damp' : - use damped (quick-min Verlet) - dynamics for structural relaxation - Can be used for constrained - optimisation: see "CONSTRAINTS" card - - '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 "CONSTRAINTS" card - - CASE ( "calculation" == 'md' ) - - 'verlet' : - (default) use Verlet algorithm to integrate - Newton's equation. For constrained - dynamics, see "CONSTRAINTS" card - - 'langevin' : - ion dynamics is over-damped Langevin - - 'langevin-smc' : - over-damped Langevin with Smart Monte Carlo: - see R.J. Rossky, JCP, 69, 4628 (1978), doi:10.1063/1.436415 - - CASE ( "calculation" == 'vc-relax' ) - - 'bfgs' : - (default) use BFGS quasi-newton algorithm; - "cell_dynamics" must be 'bfgs' too - - 'damp' : - use damped (Beeman) dynamics for - structural relaxation - - CASE ( "calculation" == 'vc-md' ) - - 'beeman' : - (default) use Beeman algorithm to integrate - Newton's equation - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: pot_extrapolation - - Type: CHARACTER - Default: 'atomic' - Description: - Used to extrapolate the potential from preceding ionic steps. - - 'none' : - no extrapolation - - 'atomic' : - extrapolate the potential as if it was a sum of - atomic-like orbitals - - 'first_order' : - extrapolate the potential with first-order - formula - - 'second_order' : - as above, with second order formula - - Note: 'first_order' and 'second-order' extrapolation make sense - only for molecular dynamics calculations - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: wfc_extrapolation - - Type: CHARACTER - Default: 'none' - Description: - Used to extrapolate the wavefunctions from preceding ionic steps. - - 'none' : - no extrapolation - - 'first_order' : - extrapolate the wave-functions with first-order formula. - - 'second_order' : - as above, with second order formula. - - Note: 'first_order' and 'second-order' extrapolation make sense - only for molecular dynamics calculations - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: remove_rigid_rot - - Type: LOGICAL - Default: .FALSE. - Description: 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. - +-------------------------------------------------------------------- - - ///--- - VARIABLES USED FOR MOLECULAR DYNAMICS - - +-------------------------------------------------------------------- - Variable: ion_temperature - - Type: CHARACTER - Default: 'not_controlled' - Description: - Available options are: - - 'rescaling' : - control ionic temperature via velocity rescaling - (first method) see parameters "tempw", "tolp", and - "nraise" (for VC-MD only). This rescaling method - is the only one currently implemented in VC-MD - - 'rescale-v' : - control ionic temperature via velocity rescaling - (second method) see parameters "tempw" and "nraise" - - 'rescale-T' : - scale temperature of the thermostat every "nraise" steps - by "delta_t", starting from "tempw". - The temperature is controlled via velocitiy rescaling. - - 'reduce-T' : - reduce temperature of the thermostat every "nraise" steps - by the (negative) value "delta_t", starting from "tempw". - If "delta_t" is positive, the target temperature is augmented. - The temperature is controlled via velocitiy rescaling. - - 'berendsen' : - control ionic temperature using "soft" velocity - rescaling - see parameters "tempw" and "nraise" - - 'andersen' : - control ionic temperature using Andersen thermostat - see parameters "tempw" and "nraise" - - 'svr' : - control ionic temperature using stochastic-velocity rescaling - (Donadio, Bussi, Parrinello, J. Chem. Phys. 126, 014101, 2007), - with parameters "tempw" and "nraise". - - 'initial' : - initialize ion velocities to temperature "tempw" - and leave uncontrolled further on - - 'not_controlled' : - (default) ionic temperature is not controlled - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tempw - - Type: REAL - Default: 300.D0 - Description: Starting temperature (Kelvin) in MD runs - target temperature for most thermostats. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tolp - - Type: REAL - Default: 100.D0 - Description: Tolerance for velocity rescaling. Velocities are rescaled if - the run-averaged and target temperature differ more than tolp. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: delta_t - - Type: REAL - Default: 1.D0 - Description: if "ion_temperature" == 'rescale-T' : - at each step the instantaneous temperature is multiplied - by delta_t; this is done rescaling all the velocities. - - if "ion_temperature" == 'reduce-T' : - every 'nraise' steps the instantaneous temperature is - reduced by -"delta_t" (i.e. "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 "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). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: nraise - - Type: INTEGER - Default: 1 - Description: if "ion_temperature" == 'reduce-T' : - every "nraise" steps the instantaneous temperature is - reduced by -"delta_t" (i.e. "delta_t" is added to the temperature) - - if "ion_temperature" == 'rescale-v' : - every "nraise" steps the average temperature, computed from - the last "nraise" steps, is rescaled to "tempw" - - if "ion_temperature" == 'rescaling' and "calculation" == 'vc-md' : - every "nraise" steps the instantaneous temperature - is rescaled to "tempw" - - if "ion_temperature" == 'berendsen' : - the "rise time" parameter is given in units of the time step: - tau = nraise*dt, so dt/tau = 1/nraise - - if "ion_temperature" == 'andersen' : - the "collision frequency" parameter is given as nu=1/tau - defined above, so nu*dt = 1/nraise - - if "ion_temperature" == 'svr' : - the "characteristic time" of the thermostat is set to - tau = nraise*dt - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: refold_pos - - Type: LOGICAL - Default: .FALSE. - Description: 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. - +-------------------------------------------------------------------- - - \\\--- - - ///--- - KEYWORDS USED ONLY IN BFGS CALCULATIONS - - +-------------------------------------------------------------------- - Variable: upscale - - Type: REAL - Default: 100.D0 - Description: Max reduction factor for "conv_thr" during structural optimization - "conv_thr" is automatically reduced when the relaxation - approaches convergence so that forces are still accurate, - but "conv_thr" will not be reduced to less that "conv_thr" / "upscale". - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: bfgs_ndim - - Type: INTEGER - Default: 1 - Description: 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 "bfgs_ndim" = 1, the standard quasi-Newton BFGS method is - used. - (bfgs only) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: trust_radius_max - - Type: REAL - Default: 0.8D0 - Description: Maximum ionic displacement in the structural relaxation. - (bfgs only) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: trust_radius_min - - Type: REAL - Default: 1.D-3 - Description: Minimum ionic displacement in the structural relaxation - BFGS is reset when "trust_radius" < "trust_radius_min". - (bfgs only) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: trust_radius_ini - - Type: REAL - Default: 0.5D0 - Description: Initial ionic displacement in the structural relaxation. - (bfgs only) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: w_1 - - Type: REAL - Default: 0.01D0 - See: w_2 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: w_2 - - Type: REAL - Default: 0.5D0 - Description: Parameters used in line search based on the Wolfe conditions. - (bfgs only) - +-------------------------------------------------------------------- - - \\\--- - - ///--- - KEYWORDS USED ONLY IN THE FIRE MINIMIZATION ALGORITHM - - +-------------------------------------------------------------------- - Variable: fire_alpha_init - - Type: REAL - Default: 0.2D0 - Description: Initial value of the alpha mixing factor in the FIRE minimization scheme; - recommended values are between 0.1 and 0.3 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fire_falpha - - Type: REAL - Default: 0.99D0 - Description: Scaling of the alpha mixing parameter for steps with P > 0; - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fire_nmin - - Type: INTEGER - Default: 5 - Description: Minimum number of steps with P > 0 before increase of "dt" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fire_f_inc - - Type: REAL - Default: 1.1D0 - Description: Factor for increasing "dt" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fire_f_dec - - Type: REAL - Default: 0.5D0 - Description: Factor for decreasing "dt" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fire_dtmax - - Type: REAL - Default: 10.D0 - Description: Determines the maximum value of "dt" in the FIRE minimization; - dtmax = fire_dtmax*"dt" - +-------------------------------------------------------------------- - - \\\--- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &CELL - - INPUT THIS NAMELIST ONLY IF "CALCULATION" == 'VC-RELAX' OR 'VC-MD' - - +-------------------------------------------------------------------- - Variable: cell_dynamics - - Type: CHARACTER - Description: - Specify the type of dynamics for the cell. - For different type of calculation different possibilities - are allowed and different default values apply: - - CASE ( "calculation" == 'vc-relax' ) - - 'none' : - no dynamics - - 'sd' : - steepest descent ( not implemented ) - - 'damp-pr' : - damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian - - 'damp-w' : - damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian - - 'bfgs' : - BFGS quasi-newton algorithm (default) - "ion_dynamics" must be 'bfgs' too - - CASE ( "calculation" == 'vc-md' ) - - 'none' : - no dynamics - - 'pr' : - (Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian - - 'w' : - (Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: press - - Type: REAL - Default: 0.D0 - Description: Target pressure [KBar] in a variable-cell md or relaxation run. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: 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 - Description: Fictitious cell mass [amu] for variable-cell simulations - (both 'vc-md' and 'vc-relax') - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: cell_factor - - Type: REAL - Default: 2.0 for variable-cell calculations, 1.0 otherwise - Description: Used in the construction of the pseudopotential tables. - It should exceed the maximum linear contraction of the - cell during a simulation. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: press_conv_thr - - Type: REAL - Default: 0.5D0 Kbar - Description: Convergence threshold on the pressure for variable cell - relaxation ('vc-relax' : note that the other convergence - thresholds for ionic relaxation apply as well). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: cell_dofree - - Type: CHARACTER - Default: 'all' - Description: - Select which of the cell parameters should be moved: - - 'all' : - all axis and angles are moved - - '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. - - 'a' : - the x component of axis 1 (v1_x) is fixed - - 'b' : - the y component of axis 2 (v2_y) is fixed - - 'c' : - the z component of axis 3 (v3_z) is fixed - - 'fixa' : - axis 1 (v1_x,v1_y,v1_z) is fixed - - 'fixb' : - axis 2 (v2_x,v2_y,v2_z) is fixed - - 'fixc' : - axis 3 (v3_x,v3_y,v3_z) is fixed - - 'x' : - only the x component of axis 1 (v1_x) is moved - - 'y' : - only the y component of axis 2 (v2_y) is moved - - 'z' : - only the z component of axis 3 (v3_z) is moved - - 'xy' : - only v1_x and v2_y are moved - - 'xz' : - only v1_x and v3_z are moved - - 'yz' : - only v2_y and v3_z are moved - - 'xyz' : - only v1_x, v2_y, v3_z are moved - - 'shape' : - all axis and angles, keeping the volume fixed - - 'volume' : - the volume changes, keeping all angles fixed (i.e. only celldm(1) changes) - - '2Dxy' : - only x and y components are allowed to change - - '2Dshape' : - as above, keeping the area in xy plane fixed - - 'epitaxial_ab' : - fix axis 1 and 2 while allowing axis 3 to move - - 'epitaxial_ac' : - fix axis 1 and 3 while allowing axis 2 to move - - 'epitaxial_bc' : - fix axis 2 and 3 while allowing axis 1 to move - - 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 - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &FCP - - INPUT THIS NAMELIST ONLY IF "LFCP" = .TRUE. - - +-------------------------------------------------------------------- - Variable: fcp_mu - - Type: REAL - Status: REQUIRED - Description: The target Fermi energy (eV). One can start - with appropriate total charge of the system by giving "tot_charge" . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_dynamics - - Type: CHARACTER - Description: - 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: - - CASE ( "calculation" == 'relax' ) - - 'bfgs' : - (default) BFGS quasi-newton algorithm, coupling with ions relaxation - "ion_dynamics" must be 'bfgs' too - - 'newton' : - Newton-Raphson algorithm with DIIS - "ion_dynamics" must be 'damp' too - - 'damp' : - damped (quick-min Verlet) dynamics for FCP relaxation - "ion_dynamics" must be 'damp' too - - 'lm' : - Line-Minimization algorithm for FCP relaxation - "ion_dynamics" must be 'damp' too - - CASE ( "calculation" == 'md' ) - - 'velocity-verlet' : - (default) Velocity-Verlet algorithm to integrate Newton's equation. - "ion_dynamics" must be 'verlet' too - - 'verlet' : - Verlet algorithm to integrate Newton's equation. - "ion_dynamics" must be 'verlet' too - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_conv_thr - - Type: REAL - Default: 1.D-2 - Description: Convergence threshold on force (eV) for FCP relaxation. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_ndiis - - Type: INTEGER - Default: 4 - Description: Size of DIIS for FCP relaxation, - used only if "fcp_dynamics" = 'newton'. - +-------------------------------------------------------------------- - - ///--- - VARIABLES USED FOR FCP DYNAMICS. - - +-------------------------------------------------------------------- - Variable: fcp_mass - - Type: REAL - Default: 5.D+6 / (xy area) for ESM only; - 5.D+4 / (xy area) for ESM-RISM - Description: Mass of the FCP. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_velocity - - Type: REAL - Default: determined by "fcp_temperature" - Description: Initial velocity of the FCP. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_temperature - - Type: CHARACTER - Default: "ion_temperature" - Description: - Available options are: - - 'rescaling' : - control FCP's temperature via velocity rescaling - (first method) see parameters "fpc_tempw" and "fcp_tolp". - - 'rescale-v' : - control FCP's temperature via velocity rescaling - (second method) see parameters "fcp_tempw" and "fcp_nraise" - - 'rescale-T' : - control FCP's temperature via velocity rescaling - (third method) see parameter "fcp_delta_t" - - 'reduce-T' : - reduce FCP's temperature every "fcp_nraise" steps - by the (negative) value "fcp_delta_t" - - 'berendsen' : - control FCP's temperature using "soft" velocity - rescaling - see parameters "fcp_tempw" and "fcp_nraise" - - 'andersen' : - control FCP's temperature using Andersen thermostat - see parameters "fcp_tempw" and "fcp_nraise" - - 'initial' : - initialize FCP's velocities to temperature "fcp_tempw" - and leave uncontrolled further on - - 'not_controlled' : - (default) FCP's temperature is not controlled - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_tempw - - Type: REAL - Default: "tempw" - Description: Starting temperature (Kelvin) in FCP dynamics runs - target temperature for most thermostats. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_tolp - - Type: REAL - Default: "tolp" - Description: Tolerance for velocity rescaling. Velocities are rescaled if - the run-averaged and target temperature differ more than tolp. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_delta_t - - Type: REAL - Default: "delta_t" - Description: if "fcp_temperature" == 'rescale-T' : - at each step the instantaneous temperature is multiplied - by fcp_delta_t; this is done rescaling all the velocities. - - if "fcp_temperature" == 'reduce-T' : - every "fcp_nraise" steps the instantaneous temperature is - reduced by -"fcp_delta_t" (i.e. "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 "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). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: fcp_nraise - - Type: INTEGER - Default: "nraise" - Description: if "fcp_temperature" == 'reduce-T' : - every "fcp_nraise" steps the instantaneous temperature is - reduced by -"fcp_delta_t" (i.e. "fcp_delta_t" is added to the temperature) - - if "fcp_temperature" == 'rescale-v' : - every "fcp_nraise" steps the average temperature, computed from - the last "fcp_nraise" steps, is rescaled to "fcp_tempw" - - if "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 "fcp_temperature" == 'andersen' : - the "collision frequency" parameter is given as nu=1/tau - defined above, so nu*dt = 1/fcp_nraise - +-------------------------------------------------------------------- - - \\\--- - - +-------------------------------------------------------------------- - Variable: freeze_all_atoms - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., freeze all atoms - to perform relaxation or dynamics only with FCP. - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -NAMELIST: &RISM - - INPUT THIS NAMELIST ONLY IF "TRISM" = .TRUE. - - +-------------------------------------------------------------------- - Variable: nsolv - - Type: INTEGER - Status: REQUIRED - Description: The number of solvents (i.e. molecular species) in the unit cell - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: closure - - Type: CHARACTER - Default: 'kh' - Description: - Specify the type of closure equation: - - 'kh' : - The Kovalenko and Hirata's model. - [A.Kovalenko, F.Hirata, JCP 110, 10095 (1999), doi:10.1063/1.478883] - - '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] - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: tempv - - Type: REAL - Default: 300.D0 - Description: Temperature (Kelvin) of solvents. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: ecutsolv - - Type: REAL - Default: 4 * "ecutwfc" - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: solute_lj(i), i=1,ntyp - - Type: CHARACTER - Default: 'uff' - Description: - Specify the Lennard-Jones potential of solute on atomic type 'i': - - 'none' : - The Lennard-Jones potential is not specified here. - you must set "solute_epsilon" and "solute_sigma". - - 'uff' : - Universal Force Field. - [A.K.Rappe et al., JACS 144, 10024 (1992), doi:10.1021/ja00051a040] - - 'clayff' : - Clay's Force Field - [R.T.Cygan et al., JPC B 108, 1255 (2004), doi:10.1021/jp0363287] - - 'opls-aa' : - OPLS-AA (generic parameters for QM/MM) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: solute_epsilon(i), i=1,ntyp - - Type: REAL - Description: The Lennard-Jones potential of solute on atomic type 'i'. - Here, you can set the parameter 'epsilon' (kcal/mol). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: solute_sigma(i), i=1,ntyp - - Type: REAL - Description: The Lennard-Jones potential of solute on atomic type 'i'. - Here, you can set the parameter 'sigma' (Angstrom). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting1d - - Type: CHARACTER - Description: - 'zero' : - Starting correlation functions of 1D-RISM from zero. - ( default for scf, *relax, *md ) - - 'file' : - Start from existing "1d-rism_csvv_r.xml" file in the - directory specified by variables "prefix" and "outdir". - - '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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: starting3d - - Type: CHARACTER - Description: - 'zero' : - Starting correlation functions of 3D-RISM from zero. - ( default for scf, *relax, *md ) - - '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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: smear1d - - Type: REAL - Default: 2.D0 - Description: Coulomb smearing radius (a.u.) for 1D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: smear3d - - Type: REAL - Default: 2.D0 - Description: Coulomb smearing radius (a.u.) for 3D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_maxstep - - Type: INTEGER - Default: 50000 - Description: Maximum number of iterations in a 1D-RISM step. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism3d_maxstep - - Type: INTEGER - Default: 5000 - Description: Maximum number of iterations in a 3D-RISM step. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_conv_thr - - Type: REAL - Default: 1.D-8 - Description: Convergence threshold for 1D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism3d_conv_thr - - Type: REAL - Default: 1.D-5 if "lgcscf" == .FALSE.; - 5.D-6 if "lgcscf" == .TRUE. - Description: Convergence threshold for 3D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mdiis1d_size - - Type: INTEGER - Default: 20 - Description: Size of Modified DIIS (MDIIS) for 1D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mdiis3d_size - - Type: INTEGER - Default: 10 - Description: Size of Modified DIIS (MDIIS) for 3D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mdiis1d_step - - Type: REAL - Default: 0.5D0 - Description: Step of Modified DIIS (MDIIS) for 1D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: mdiis3d_step - - Type: REAL - Default: 0.8D0 - Description: Step of Modified DIIS (MDIIS) for 3D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_bond_width - - Type: REAL - Description: 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("ecutwfc"). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_dielectric - - Type: REAL - Default: -1.0D0 - Description: Dielectric constant for 1D-RISM. - If "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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_molesize - - Type: REAL - Default: 2.0D0 - Description: Size of solvent molecules (a.u.) for 1D-RISM. - This is used only if "rism1d_dielectric" > 0. - If you have large molecules, you have to set ~ 20 a.u. . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism1d_nproc - - Type: INTEGER - Default: 128 - Description: Number of processes to calculate 1D-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: rism3d_conv_level - - Type: REAL - Default: 0.1 if "laue_both_hands" == .FALSE. .AND. "lgcscf" == .FALSE.; - 0.3 if "laue_both_hands" == .FALSE. .AND. "lgcscf" == .TRUE.; - 0.5 if "laue_both_hands" == .TRUE. - Description: - Convergence level of 3D-RISM. - - 0.0 : - Convergence level is 'low'. - Convergence threshold of 3D-RISM is greater than - "rism3d_conv_thr", when estimated energy error >> "conv_thr" . - The threshold becomes "rism3d_conv_thr", when - estimated energy error is enough small. - - 0.0 0.0; - -1.0 if "laue_expand_right" <= 0.0 - Description: 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 - [ "laue_starting_right" - "laue_buffer_right" , L_z/2 + "laue_expand_right" ]. - This is only for Laue-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_buffer_left - - Type: REAL - Default: 8.0 if "laue_expand_left" > 0.0; - -1.0 if "laue_expand_left" <= 0.0 - Description: 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 - "laue_expand_left" , "laue_starting_left" + "laue_buffer_left" ]. - This is only for Laue-RISM. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_both_hands - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., you can set different densities - to the solvent regions of right-hand side and left-hand side. - See "SOLVENTS" card. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall - - Type: CHARACTER - Default: 'auto' - Description: - Set the repulsive wall with (1/r)^12 term of Lennard-Jones potential. - This is only for Laue-RISM. - - 'none' : - The repulsive wall is not defined. - - 'auto' : - The repulsive wall is defined, whose edge position is set automatically. - One does not have to set "laue_wall_z" (the edge position). - - 'manual' : - The repulsive wall is defined, whose edge position is set manually. - One have to set "laue_wall_z" (the edge position). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall_z - - Type: REAL - Default: 0.0 - Description: Set the edge position [in a.u.] of the repulsive wall. - If "laue_expand_right" > 0.0, the repulsive wall is defined on [ -inf , "laue_wall_z" ]. - If "laue_expand_left" > 0.0, the repulsive wall is defined on [ "laue_wall_z" , inf ]. - This is only for Laue-RISM and "laue_wall" == 'manual' . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall_rho - - Type: REAL - Default: 0.01 - Description: The density (1/bohr^3) of the repulsive wall. - This is only for Laue-RISM and "laue_wall" /= 'none' . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall_epsilon - - Type: REAL - Default: 0.1 - Description: The Lennard-Jones potential of the repulsive wall. - Here, you can set the parameter 'epsilon' (kcal/mol). - This is only for Laue-RISM and "laue_wall" /= 'none' . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall_sigma - - Type: REAL - Default: 4.0 - Description: The Lennard-Jones potential of the repulsive wall. - Here, you can set the parameter 'sigma' (Angstrom). - This is only for Laue-RISM and "laue_wall" /= 'none' . - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: laue_wall_lj6 - - Type: LOGICAL - Default: .FALSE. - Description: If .TRUE., the attractive term -(1/r)^6 of Lennard-Jones potential is added. - This is only for Laue-RISM and "laue_wall" /= 'none' . - +-------------------------------------------------------------------- - -===END OF NAMELIST====================================================== - - -======================================================================== -CARD: ATOMIC_SPECIES - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - ATOMIC_SPECIES - X(1) Mass_X(1) PseudoPot_X(1) - X(2) Mass_X(2) PseudoPot_X(2) - . . . - X(ntyp) Mass_X(ntyp) PseudoPot_X(ntyp) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: X - - Type: CHARACTER - Description: 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) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Mass_X - - Type: REAL - Description: 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) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: PseudoPot_X - - Type: CHARACTER - Description: 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 - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } - - ________________________________________________________________________ - * IF calculation == 'bands' OR calculation == 'nscf' : - - Specified atomic positions will be IGNORED and those from the - previous scf calculation will be used instead !!! - - - * ELSE : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg } - X(1) x(1) y(1) z(1) { if_pos(1)(1) if_pos(2)(1) if_pos(3)(1) } - X(2) x(2) y(2) z(2) { if_pos(1)(2) if_pos(2)(2) if_pos(3)(2) } - . . . - X(nat) x(nat) y(nat) z(nat) { if_pos(1)(nat) if_pos(2)(nat) if_pos(3)(nat) } - - ///////////////////////////////////////// - - - ENDIF - ________________________________________________________________________ - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { alat | bohr | angstrom | crystal | crystal_sg } - - Default: (DEPRECATED) alat - Description: - Units for ATOMIC_POSITIONS: - - 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 - - bohr : - atomic positions are in cartesian coordinate, - in atomic units (i.e. Bohr radii) - - angstrom : - atomic positions are in cartesian coordinates, in Angstrom - - crystal : - atomic positions are in crystal coordinates, i.e. - in relative coordinates of the primitive lattice - vectors as defined either in card "CELL_PARAMETERS" - or via the ibrav + celldm / a,b,c... variables - - 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 "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. - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variable: X - - Type: CHARACTER - Description: label of the atom as specified in "ATOMIC_SPECIES" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: x, y, z - - Type: REAL - Description: 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. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: if_pos(1), if_pos(2), if_pos(3) - - Type: INTEGER - Default: 1 - Description: 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. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } - - ________________________________________________________________________ - * IF tpiba OR crystal OR tpiba_b OR crystal_b OR tpiba_c OR crystal_c : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c - nks - xk_x(1) xk_y(1) xk_z(1) wk(1) - xk_x(2) xk_y(2) xk_z(2) wk(2) - . . . - xk_x(nks) xk_y(nks) xk_z(nks) wk(nks) - - ///////////////////////////////////////// - - - * ELSE IF automatic : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - K_POINTS automatic - nk1 nk2 nk3 sk1 sk2 sk3 - - ///////////////////////////////////////// - - - * ELSE IF gamma : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - K_POINTS gamma - - ///////////////////////////////////////// - - - ENDIF - ________________________________________________________________________ - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } - - Default: tbipa - Description: - K_POINTS options are: - - tpiba : - read k-points in cartesian coordinates, - in units of 2 pi/a (default) - - 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. - - crystal : - read k-points in crystal coordinates, i.e. in relative - coordinates of the reciprocal lattice vectors - - 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). - - 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. - - crystal_b : - As tpiba_b, but k-points are in crystal coordinates. - See Doc/brillouin_zones.pdf for usage of BZ labels. - - tpiba_c : - Used for band-structure contour plots. - k-points are in units of 2 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. - - crystal_c : - As tpiba_c, but k-points are in crystal coordinates. - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variable: nks - - Type: INTEGER - Description: Number of supplied special k-points. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: xk_x, xk_y, xk_z, wk - - Type: REAL - Description: 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). - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: nk1, nk2, nk3 - - Type: INTEGER - Description: These parameters specify the k-point grid - (nk1 x nk2 x nk3) as in Monkhorst-Pack grids. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: sk1, sk2, sk3 - - Type: INTEGER - Description: The grid offsets; sk1, sk2, sk3 must be - 0 ( no offset ) or 1 ( grid displaced by - half a grid step in the corresponding direction ). - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: ADDITIONAL_K_POINTS { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } - - Optional card. Adds a list of k-points with zero weight, after those used for - the scf calculation. When doing an EXX calculation and "nq1x", "nq2x" or "nq3x" are - different from one, also include the required k+q points. The main use of this - card is to do band plots with EXX. - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - ADDITIONAL_K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c - nks_add - k_x(1) k_y(1) k_z(1) wk_(1) - k_x(2) k_y(2) k_z(2) wk_(2) - . . . - k_x(nks_add) k_y(nks_add) k_z(nks_add) wk_(nks_add) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c } - - Default: tbipa - Description: for the explanation of the K_POINTS' options, see "K_POINTS" - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variable: nks_add - - Type: INTEGER - Description: Number of supplied "additional" k-points. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: k_x, k_y, k_z, wk_ - - Type: REAL - Description: for the respective explanation, see the "xk_x", "xk_y", "xk_z", "wk" - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: CELL_PARAMETERS { alat | bohr | angstrom } - - OPTIONAL CARD, MUST BE PRESENT IF "IBRAV" == 0, MUST BE ABSENT OTHERWISE - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - CELL_PARAMETERS { alat | bohr | angstrom } - v1(1) v1(2) v1(3) - v2(1) v2(2) v2(3) - v3(1) v3(2) v3(3) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { alat | bohr | angstrom } - - Description: Unit for lattice vectors; options are: - - 'bohr' / 'angstrom': - lattice vectors in bohr-radii / angstrom. - In this case the lattice parameter alat = sqrt(v1*v1). - - 'alat' / nothing specified: - lattice vectors in units of the lattice parameter (either - "celldm"(1) or "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 - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variables: v1, v2, v3 - - Type: REAL - Description: 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 - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: CONSTRAINTS - - OPTIONAL CARD, USED FOR CONSTRAINED DYNAMICS OR CONSTRAINED OPTIMIZATIONS - (ONLY IF "ION_DYNAMICS"=='DAMP' OR 'VERLET', VARIABLE-CELL EXCEPTED) - - When this card is present the SHAKE algorithm is automatically used. - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - CONSTRAINTS - nconstr { constr_tol } - constr_type(1) constr(1)(1) constr(2)(1) [ constr(3)(1) constr(4)(1) ] { constr_target(1) } - constr_type(2) constr(1)(2) constr(2)(2) [ constr(3)(2) constr(4)(2) ] { constr_target(2) } - . . . - constr_type(nconstr) constr(1)(nconstr) constr(2)(nconstr) [ constr(3)(nconstr) constr(4)(nconstr) ] { constr_target(nconstr) } - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: nconstr - - Type: INTEGER - Description: Number of constraints. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: constr_tol - - Type: REAL - Description: Tolerance for keeping the constraints satisfied. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: constr_type - - Type: CHARACTER - Description: - Type of constraint : - - '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). - - '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). - - 'distance' : - constraint on interatomic distance - (two atom indexes must be specified). - - 'planar_angle' : - constraint on planar angle - (three atom indexes must be specified). - - 'torsional_angle' : - constraint on torsional angle - (four atom indexes must be specified). - - '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 - - 'potential_wall' : - (experimental) add a potential wall at the origin - normal to the the z-axis. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: constr(1), constr(2), constr(3), constr(4) - - Description: These variables have different meanings for different constraint types: - - 'type_coord' : - constr(1) is the first index of the atomic type involved - constr(2) is the second index of the atomic type involved - constr(3) is the cut-off radius for estimating the coordination - constr(4) is a smoothing parameter - - 'atom_coord' : - constr(1) is the atom index of the atom with constrained coordination - constr(2) is the index of the atomic type involved in the coordination - constr(3) is the cut-off radius for estimating the coordination - constr(4) is a smoothing parameter - - 'distance' : - atoms indices object of the constraint, as they appear in - the "ATOMIC_POSITIONS" card - - 'planar_angle', 'torsional_angle' : - atoms indices object of the constraint, as they appear in the - "ATOMIC_POSITIONS" card (beware the order) - - 'bennett_proj' : - constr(1) is the index of the atom whose position is constrained. - constr(2:4) are the three coordinates of the vector that specifies - the constraint direction. - 'potential_wall' : - Formula is: External force = prefac * exponent * Exp(-exponent). Force is only applied - on atoms within the cutoff. - constr(1) is the prefactor - constr(2) is the value in the exponent - constr(3) is the cutoff (in a.u.) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: constr_target - - Type: REAL - Description: Target for the constrain ( angles are specified in degrees ). - This variable is optional. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: OCCUPATIONS - - OPTIONAL CARD, USED ONLY IF "OCCUPATIONS" == 'FROM_INPUT', IGNORED OTHERWISE ! - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - OCCUPATIONS - f_inp1(1) f_inp1(2) . . . f_inp1(nbnd) - [ f_inp2(1) f_inp2(2) . . . f_inp2(nbnd) ] - - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: f_inp1 - - Type: REAL - Description: Occupations of individual states (MAX 10 PER ROW). - For spin-polarized calculations, these are majority spin states. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: f_inp2 - - Type: REAL - Description: Occupations of minority spin states (MAX 10 PER ROW) - To be specified only for spin-polarized calculations. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: ATOMIC_VELOCITIES { a.u } - - OPTIONAL CARD, READS VELOCITIES FROM STANDARD INPUT - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - ATOMIC_VELOCITIES { a.u } - V(1) vx(1) vy(1) vz(1) - V(2) vx(2) vy(2) vz(2) - . . . - V(nat) vx(nat) vy(nat) vz(nat) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { a.u } - - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variable: V - - Type: CHARACTER - Description: label of the atom as specified in ATOMIC_SPECIES - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: vx, vy, vz - - Type: REAL - Description: atomic velocities along x y and z direction - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: ATOMIC_FORCES - - OPTIONAL CARD USED TO SPECIFY EXTERNAL FORCES ACTING ON ATOMS. - - BEWARE: if the sum of external forces is not zero, the center of mass of - the system will move - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - ATOMIC_FORCES - X(1) fx(1) fy(1) fz(1) - X(2) fx(2) fy(2) fz(2) - . . . - X(nat) fx(nat) fy(nat) fz(nat) - - ///////////////////////////////////////// - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Variable: X - - Type: CHARACTER - Description: label of the atom as specified in "ATOMIC_SPECIES" - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: fx, fy, fz - - Type: REAL - Description: external force on atom X (cartesian components, Ry/a.u. units) - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: SOLVENTS { 1/cell | mol/L | g/cm^3 } - - OPTIONAL CARD, USED ONLY IF "TRISM" = .TRUE., IGNORED OTHERWISE ! - - ________________________________________________________________________ - * IF laue_both_hands = .FALSE. : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - SOLVENTS { 1/cell | mol/L | g/cm^3 } - X(1) Density(1) Molecule(1) - X(2) Density(2) Molecule(2) - . . . - X(nsolv) Density(nsolv) Molecule(nsolv) - - ///////////////////////////////////////// - - - * ELSE IF laue_both_hands = .TRUE. : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - SOLVENTS { 1/cell | mol/L | g/cm^3 } - X(1) Density_Left(1) Density_Right(1) Molecule(1) - X(2) Density_Left(2) Density_Right(2) Molecule(2) - . . . - X(nsolv) Density_Left(nsolv) Density_Right(nsolv) Molecule(nsolv) - - ///////////////////////////////////////// - - - ENDIF - ________________________________________________________________________ - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: { 1/cell | mol/L | g/cm^3 } - - Description: - 1/cell : - solvent's densities are specified - as number of molecules in the unit cell. - - mol/L : - solvent's densities are specified as molar concentrations. - - g/cm^3 : - solvent's densities are in gram per cm^3. - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variable: X - - Type: CHARACTER - Description: label of the solvent molecule. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Density - - Type: REAL - Description: density of the solvent molecule. - if not positive value is set, density is read from MOL-file. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Molecule - - Type: CHARACTER - Description: MOL-file of the solvent molecule. - in the MOL-file, molecular structure and some other data are written. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: X - - Type: CHARACTER - Description: label of the solvent molecule. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Density_Left - - Type: REAL - Description: density of the solvent molecule in the left-hand side. - if not positive value is set, density is read from MOL-file. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Density_Right - - Type: REAL - Description: density of the solvent molecule in the right-hand side. - if not positive value is set, density is read from MOL-file. - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variable: Molecule - - Type: CHARACTER - Description: MOL-file of the solvent molecule. - in the MOL-file, molecular structure and some other data are written. - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -======================================================================== -CARD: HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo - - ________________________________________________________________________ - * IF DFT+U : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo - U label(1)-manifold(1) u_val(1) - [ J0 label(1)-manifold(1) j0_val(1) ] - . . . - U label(n)-manifold(n) u_val(n) - [ J0 label(n)-manifold(n) j0_val(n) ] - - ///////////////////////////////////////// - - - * ELSE IF DFT+U+J : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo - paramType(1) label(1)-manifold(1) paramValue(1) - . . . - paramType(n) label(n)-manifold(n) paramValue(n) - - ///////////////////////////////////////// - - - * ELSE IF DFT+U+V : - - ///////////////////////////////////////// - // Syntax: // - ///////////////////////////////////////// - - HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo - U label(I)-manifold(I) u_val(I) - [ J0 label(I)-manifold(I) j0_val(I) ] - V label(I)-manifold(I) label(J)-manifold(J) I J v_val(I,J) - . . . - U label(N)-manifold(N) u_val(N) - [ J0 label(N)-manifold(N) j0_val(N) ] - V label(N)-manifold(N) label(M)-manifold(M) N M v_val(N,M) - - ///////////////////////////////////////// - - - ENDIF - ________________________________________________________________________ - - DESCRIPTION OF ITEMS: - - +-------------------------------------------------------------------- - Card's flags: atomic | ortho-atomic | norm-atomic | wf | pseudo - - Description: - HUBBARD options are: - - atomic : - use atomic orbitals (read from pseudopotential) to build the - Hubbard projectors - - 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. - - 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). - - 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) - - 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). - - NB: forces and stress are currently implemented only for the - 'atomic', 'ortho-atomic', and 'pseudo' Hubbard projectors. - - Check Doc/Hubbard_input.pdf to see how to specify Hubbard parameters - U, J0, J, B, E2, E3, V in the HUBBARD card. - +-------------------------------------------------------------------- - - - +-------------------------------------------------------------------- - Variables: label(1)-manifold(1), u_val(1) - - Type: CHARACTER-LITERAL, CHARACTER, REAL - Description: Syntax: - U label-manifold u_val - - Where: - U = string constant "U"; indicates the specs for the U parameter will be given - label = label of the atom (as defined in "ATOMIC_SPECIES") - manifold = specs of the manifold (e.g., 3d, 2p...) - u_val = value of the U parameter (in eV) - - Example: - HUBBARD (ortho-atomic) - U Mn-3d 5.0 - U Ni-3d 6.0 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: label(1)-manifold(1), j0_val(1) - - Type: CHARACTER-LITERAL, CHARACTER, REAL - Description: Remark: specs of J0 parameters are optional - - Syntax: - J0 label-manifold j0_val - - Where: - J0 = string constant "J0"; indicates the specs for the J0 parameter will be given - label = label of the atom (as defined in "ATOMIC_SPECIES") - manifold = specs of the manifold (e.g., 3d, 2p...) - j0_val = value of the J0 parameter (in eV) - - Example: - HUBBARD (ortho-atomic) - U Mn-3d 5.0 - J0 Mn-3d 1.0 - U Ni-3d 6.0 - J0 Ni-3d 1.2 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: paramType(1), label(1)-manifold(1), paramValue(1) - - Type: CHARACTER, CHARACTER, REAL - Description: Syntax of the line: - - paramType label-manifold paramValue - - Where: - paramType = character describing the type of Hubbard parameter - allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals) - label = label of the atom (as defined in "ATOMIC_SPECIES") - manifold = specs of the manifold (e.g., 3d, 2p...) - paramValue = value of the parameter (in eV) - - 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 - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: label(I)-manifold(I), u_val(I) - - Type: CHARACTER, REAL - Description: Syntax of the line: - - U label-manifold u_val - - Where: - U = string constant "U"; indicates the specs for the U parameter will be given - label = label of the atom (as defined in "ATOMIC_SPECIES") - manifold = specs of the manifold (e.g., 3d, 2p...) - u_val = value of the U parameter (in eV) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: label(I)-manifold(I), j0_val(I) - - Type: CHARACTER, REAL - Description: Remark: specs of J0 parameters are optional - - Syntax of the line: - - J0 label(I)-manifold(I) j0_val(I) - - Where: - J0 = string constant "J0"; indicates the specs for the J0 parameter will be given - label = label of the atom (as defined in "ATOMIC_SPECIES") - manifold = specs of the manifold (e.g., 3d, 2p...) - j0_val = value of the J0 parameter (in eV) - +-------------------------------------------------------------------- - - +-------------------------------------------------------------------- - Variables: label(I)-manifold(I), label(J)-manifold(J), I, J, v_val(I,J) - - Type: CHARACTER, CHARACTER, INTEGER, INTEGER, REAL - Description: Syntax of the line: - - V label(I)-manifold(J) label(J)-manifold(J) I J v_val(I,J) - - Where: - V = string constant "V"; indicates the specs for the V parameter will be given - label(I) = label of the atom I (as defined in "ATOMIC_SPECIES") - manifold(I) = specs of the manifold for atom I (e.g., 3d, 2p...) - label(J) = label of the atom J (as defined in "ATOMIC_SPECIES") - manifold(J) = specs of the manifold for atom J (e.g., 3d, 2p...) - I = index of the atom I - J = index of the atom J - v_val(I,J) = value of the V parameter for the atom pair I,J (in eV) - - 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 - +-------------------------------------------------------------------- - -===END OF CARD========================================================== - - -This file has been created by helpdoc utility on Wed Feb 21 08:15:20 CET 2024 diff --git a/PW/Doc/user_guide.pdf b/PW/Doc/user_guide.pdf deleted file 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zUrqob4*J(5ck}$a4Fv`h`F|S~*%FlPbaW_#ev58NZU;~|6>N+ro@r*cDG{NY(OgMS z=BfYUY$!-HWOB`?4V|NnW0#Gk2e6W=u=a`=;C&>p&Sj>DuYuNfg1iKxEZAcF@EK%`|v zxrF5C#~ukcCYDVV> z)6_5OBpLOGItKJFoaheH1A#nBVx!@ae7-%;nHh!O+WNi1wq_bMi4{|7iP`@q-1%B( z;fehbx!X41Es<458zuI|Eq(udZo`U>_FIb`cO^vMG-nJBng3!()O!T{un0 zr>KQmN#rfom1lN^*#Tl}tw}KB+_rg4&vQgtyJ}0{XWS8CAddssP3{*PY2hhB(BK7! z9!9Ux{DeNfl*`i}st!x~+&^CcXT?4hM?gLG=`_FG}iMcK3@OsAOQ(in9s}!ZwMsw?z*d+%k~18}>O$+)=kOLjEC}4{$gh94+6pth&Pa<5ZvO~uzn-_-^-b^3*5=Y8{P>@d;3V{-`vB{~+6aE|XS^GKw From 58e98c7e5d0d209ad03476dd51ce3529c55d61b7 Mon Sep 17 00:00:00 2001 From: Pietro Delugas Date: Thu, 21 Mar 2024 17:05:49 +0100 Subject: [PATCH 2/3] remove input_importexport_binary.html from the list of html files to build in PP/Doc --- PP/Doc/Makefile | 1 - 1 file changed, 1 deletion(-) diff --git a/PP/Doc/Makefile b/PP/Doc/Makefile index c5c249905..d7f16cfa4 100644 --- a/PP/Doc/Makefile +++ b/PP/Doc/Makefile @@ -9,7 +9,6 @@ HTMLS = INPUT_BAND_INTERPOLATION.html \ INPUT_bgw2pw.html \ INPUT_D3HESS.html \ INPUT_DOS.html \ - INPUT_IMPORTEXPORT_BINARY.html \ INPUT_molecularpdos.html \ INPUT_OSCDFT_ET.html \ INPUT_OSCDFT_PP.html \ From 41fa7062561097350507d0cf769b2348681bfeed Mon Sep 17 00:00:00 2001 From: Pietro Delugas Date: Thu, 21 Mar 2024 17:11:18 +0100 Subject: [PATCH 3/3] fix directory name in Makefile of QEHeat/Doc directory --- QEHeat/Doc/Makefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/QEHeat/Doc/Makefile b/QEHeat/Doc/Makefile index 2a11f7eb3..47b656e2c 100644 --- a/QEHeat/Doc/Makefile +++ b/QEHeat/Doc/Makefile @@ -67,6 +67,6 @@ INPUT_ALL_CURRENTS.txt: %.txt: %.def input_xx.xsl $(HELPDOC) $< link_on_main_doc: - -@( cd ../../Doc ; ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.html . ; \ + -@( cd ../../Doc ; ln -fs ../QEHeat/Doc/INPUT_ALL_CURRENTS.html . ; \ ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.xml . ; \ - ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.txt .) + ln -fs ../QEHeat/Doc/INPUT_ALL_CURRENTS.txt .)