1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
|
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: projwfc.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------
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
Structure of the input data:
============================
&PROJWFC
...
/
========================================================================
NAMELIST: &PROJWFC
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Description: prefix of input file produced by pw.x (wavefunctions are needed)
Default: 'pwscf'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Description: directory containing the input data, i.e. the same as in pw.x
Default: value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ngauss
Type: INTEGER
Default: 0
Description: 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
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: degauss
Type: REAL
Default: 0.0
Description: gaussian broadening, Ry (not eV!)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: Emin, Emax
Type: REAL
Default: (band extrema)
Description: min & max energy (eV) for DOS plot
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: DeltaE
Type: REAL
Description: energy grid step (eV)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lsym
Type: LOGICAL
Default: .true.
Description: 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
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: pawproj
Type: LOGICAL
Default: .false.
Description: 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.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filpdos
Type: CHARACTER
Description: prefix for output files containing PDOS(E)
Default: (value of "prefix" variable)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: filproj
Type: CHARACTER
Default: (standard output)
Description: file containing the projections
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lwrite_overlaps
Type: LOGICAL
Default: .false.
Description: if .true., the overlap matrix of the atomic orbitals
prior to orthogonalization is written to the atomic_proj
datafile. Does not work together with linear-algebra
diagonalization: run as "mpirun -np N projwfc.x -nd 1 ... "
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lbinary_data
Type: LOGICAL
Default: .false.
Description: if .true., the atomic_proj datafile is written in binary fmt.
Currently disabled.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: kresolveddos
Type: LOGICAL
Default: .false.
Description: 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
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: tdosinboxes
Type: LOGICAL
Default: .false.
Description: 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").
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: n_proj_boxes
Type: INTEGER
Default: 1
Description: number of boxes where the local DOS is computed
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: irmin(3,n_proj_boxes)
Type: INTEGER
Default: 1 for each box
Description: first point of the given box
BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes")
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: irmax(3,n_proj_boxes)
Type: INTEGER
Default: 0 for each box
Description: 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")
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: plotboxes
Type: LOGICAL
Default: .false.
Description: 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)
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
:::: 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 polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
This is determined in file Modules/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 Wed Dec 02 08:04:45 CET 2020
|
