vasputils 0.0.0 → 0.0.1
Sign up to get free protection for your applications and to get access to all the features.
- data/Gemfile +1 -0
- data/Rakefile +1 -1
- data/bin/lsvaspdir +4 -1
- data/lib/vasputils/poscar.rb +0 -0
- data/lib/vasputils/vaspdir.rb +257 -253
- data/test/test_vaspdir.rb +235 -235
- data/vasputils.gemspec +7 -110
- metadata +30 -170
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +0 -27
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +0 -2025
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +0 -619
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/PI/INCAR +0 -28
- data/test/vaspdir/PI/KPOINTS +0 -5
- data/test/vaspdir/PI/PI12345 +0 -0
- data/test/vaspdir/PI/POSCAR +0 -57
- data/test/vaspdir/PI/POTCAR +0 -698
- data/test/vaspdir/lock/INCAR +0 -28
- data/test/vaspdir/lock/KPOINTS +0 -5
- data/test/vaspdir/lock/POSCAR +0 -57
- data/test/vaspdir/lock/POTCAR +0 -698
- data/test/vaspdir/lock/lock +0 -0
- data/test/vaspdir/lock-PI/INCAR +0 -28
- data/test/vaspdir/lock-PI/KPOINTS +0 -5
- data/test/vaspdir/lock-PI/PI12345 +0 -0
- data/test/vaspdir/lock-PI/POSCAR +0 -57
- data/test/vaspdir/lock-PI/POTCAR +0 -698
- data/test/vaspdir/lock-PI/lock +0 -0
- data/test/vaspdir/next-try00/CONTCAR +0 -17
- data/test/vaspdir/next-try00/INCAR +0 -28
- data/test/vaspdir/next-try00/KPOINTS +0 -6
- data/test/vaspdir/next-try00/OUTCAR +0 -2025
- data/test/vaspdir/next-try00/POSCAR +0 -12
- data/test/vaspdir/next-try00/POTCAR +0 -3151
- data/test/vaspdir/next-try00/lock +0 -0
- data/test/vaspdir/not-yet-ISIF2/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF2/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF2/PI17489 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI17736 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1858 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1866 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI2059 +0 -2
- data/test/vaspdir/not-yet-ISIF2/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF2/POTCAR +0 -698
- data/test/vaspdir/not-yet-ISIF3/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF3/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF3/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF3/POTCAR +0 -698
@@ -1,1436 +0,0 @@
|
|
1
|
-
vasp.4.6.31 08Feb07 complex
|
2
|
-
executed on LinuxIFC date 2010.11.30 18:24:43
|
3
|
-
serial version
|
4
|
-
|
5
|
-
|
6
|
-
--------------------------------------------------------------------------------------------------------
|
7
|
-
|
8
|
-
|
9
|
-
INCAR:
|
10
|
-
POTCAR: PAW_GGA Li_sv 23Jan2001
|
11
|
-
POTCAR: PAW_GGA N 31May2000
|
12
|
-
POTCAR: PAW_GGA Li_sv 23Jan2001
|
13
|
-
VRHFIN =Li: 1s2s2p
|
14
|
-
LEXCH = 91
|
15
|
-
EATOM = 203.0979 eV, 14.9273 Ry
|
16
|
-
|
17
|
-
TITEL = PAW_GGA Li_sv 23Jan2001
|
18
|
-
LULTRA = F use ultrasoft PP ?
|
19
|
-
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
|
20
|
-
RPACOR = .000 partial core radius
|
21
|
-
POMASS = 7.010; ZVAL = 3.000 mass and valenz
|
22
|
-
RCORE = 2.050 outmost cutoff radius
|
23
|
-
RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
|
24
|
-
ENMAX = 271.798; ENMIN = 203.849 eV
|
25
|
-
ICORE = 2 local potential
|
26
|
-
LCOR = T correct aug charges
|
27
|
-
LPAW = T paw PP
|
28
|
-
EAUG = 428.394
|
29
|
-
RMAX = 2.797 core radius for proj-oper
|
30
|
-
RAUG = 1.300 factor for augmentation sphere
|
31
|
-
RDEP = 2.094 radius for radial grids
|
32
|
-
RDEPT = 1.550 core radius for aug-charge
|
33
|
-
QCUT = -4.470; QGAM = 8.939 optimization parameters
|
34
|
-
|
35
|
-
Description
|
36
|
-
l E TYP RCUT TYP RCUT
|
37
|
-
0 .000 23 1.550
|
38
|
-
0 .000 23 2.050
|
39
|
-
0 .000 23 1.550
|
40
|
-
0 .000 23 2.050
|
41
|
-
1 -.200 23 2.050
|
42
|
-
1 1.500 23 2.050
|
43
|
-
2 .000 7 1.550
|
44
|
-
local pseudopotential read in
|
45
|
-
atomic valenz-charges read in
|
46
|
-
non local Contribution for L= 0 read in
|
47
|
-
real space projection operators read in
|
48
|
-
non local Contribution for L= 0 read in
|
49
|
-
real space projection operators read in
|
50
|
-
non local Contribution for L= 1 read in
|
51
|
-
real space projection operators read in
|
52
|
-
non local Contribution for L= 1 read in
|
53
|
-
real space projection operators read in
|
54
|
-
PAW grid and wavefunctions read in
|
55
|
-
|
56
|
-
number of l-projection operators is LMAX = 4
|
57
|
-
number of lm-projection operators is LMMAX = 8
|
58
|
-
|
59
|
-
POTCAR: PAW_GGA N 31May2000
|
60
|
-
VRHFIN =N: s2p3
|
61
|
-
LEXCH = 91
|
62
|
-
EATOM = 265.0126 eV, 19.4779 Ry
|
63
|
-
|
64
|
-
TITEL = PAW_GGA N 31May2000
|
65
|
-
LULTRA = F use ultrasoft PP ?
|
66
|
-
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
|
67
|
-
RPACOR = .000 partial core radius
|
68
|
-
POMASS = 14.001; ZVAL = 5.000 mass and valenz
|
69
|
-
RCORE = 1.500 outmost cutoff radius
|
70
|
-
RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
|
71
|
-
ENMAX = 400.000; ENMIN = 300.000 eV
|
72
|
-
ICORE = 2 local potential
|
73
|
-
LCOR = T correct aug charges
|
74
|
-
LPAW = T paw PP
|
75
|
-
EAUG = 555.011
|
76
|
-
DEXC = .000
|
77
|
-
RMAX = 2.247 core radius for proj-oper
|
78
|
-
RAUG = 1.300 factor for augmentation sphere
|
79
|
-
RDEP = 1.514 core radius for depl-charge
|
80
|
-
QCUT = -5.562; QGAM = 11.124 optimization parameters
|
81
|
-
|
82
|
-
Description
|
83
|
-
l E TYP RCUT TYP RCUT
|
84
|
-
0 .000 23 1.200
|
85
|
-
0 .000 23 1.200
|
86
|
-
1 .000 23 1.500
|
87
|
-
1 .700 23 1.500
|
88
|
-
2 .000 7 1.500
|
89
|
-
local pseudopotential read in
|
90
|
-
atomic valenz-charges read in
|
91
|
-
non local Contribution for L= 0 read in
|
92
|
-
real space projection operators read in
|
93
|
-
non local Contribution for L= 0 read in
|
94
|
-
real space projection operators read in
|
95
|
-
non local Contribution for L= 1 read in
|
96
|
-
real space projection operators read in
|
97
|
-
non local Contribution for L= 1 read in
|
98
|
-
real space projection operators read in
|
99
|
-
PAW grid and wavefunctions read in
|
100
|
-
|
101
|
-
number of l-projection operators is LMAX = 4
|
102
|
-
number of lm-projection operators is LMMAX = 8
|
103
|
-
|
104
|
-
|
105
|
-
-----------------------------------------------------------------------------
|
106
|
-
| |
|
107
|
-
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
|
108
|
-
| |
|
109
|
-
| You have a (more or less) 'small supercell' and for smaller cells |
|
110
|
-
| it is recommended to use the reciprocal-space projection scheme! |
|
111
|
-
| The real space optimization is not efficient for small cells and it |
|
112
|
-
| is also less accurate ... |
|
113
|
-
| Therefore set LREAL=.FALSE. in the INCAR file |
|
114
|
-
| |
|
115
|
-
-----------------------------------------------------------------------------
|
116
|
-
|
117
|
-
Optimization of the real space projectors (new method)
|
118
|
-
|
119
|
-
maximal supplied QI-value = 18.33
|
120
|
-
optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
|
121
|
-
Optimized for a Real-space Cutoff 1.10 Angstroem
|
122
|
-
|
123
|
-
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
|
124
|
-
0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
|
125
|
-
0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07
|
126
|
-
1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06
|
127
|
-
1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06
|
128
|
-
Optimization of the real space projectors (new method)
|
129
|
-
|
130
|
-
maximal supplied QI-value = 25.13
|
131
|
-
optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
|
132
|
-
Optimized for a Real-space Cutoff 1.21 Angstroem
|
133
|
-
|
134
|
-
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
|
135
|
-
0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07
|
136
|
-
0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06
|
137
|
-
1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07
|
138
|
-
1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05
|
139
|
-
PAW_GGA Li_sv 23Jan2001 :
|
140
|
-
energy of atom 1 EATOM= -203.0979
|
141
|
-
kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
|
142
|
-
PAW_GGA N 31May2000 :
|
143
|
-
energy of atom 2 EATOM= -265.0126
|
144
|
-
kinetic energy error for atom= 0.0734 (will be added to EATOM!!)
|
145
|
-
|
146
|
-
EXHCAR: internal setup
|
147
|
-
exchange correlation table for LEXCH = 7
|
148
|
-
RHO(1)= 0.500 N(1) = 2000
|
149
|
-
RHO(2)= 100.500 N(2) = 4000
|
150
|
-
|
151
|
-
POSCAR: Untitled (VASP)
|
152
|
-
positions in direct lattice
|
153
|
-
No initial velocities read in
|
154
|
-
|
155
|
-
|
156
|
-
|
157
|
-
--------------------------------------------------------------------------------------------------------
|
158
|
-
|
159
|
-
|
160
|
-
ion position nearest neighbor table
|
161
|
-
1 0.000 0.000 0.500- 4 1.94 4 1.94
|
162
|
-
2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11
|
163
|
-
3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11
|
164
|
-
4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11
|
165
|
-
|
166
|
-
|
167
|
-
LATTYP: Found a hexagonal cell.
|
168
|
-
ALAT = 3.6510000000
|
169
|
-
C/A-ratio = 1.0649137223
|
170
|
-
|
171
|
-
Lattice vectors:
|
172
|
-
|
173
|
-
A1 = ( 3.6510000000, 0.0000000000, 0.0000000000)
|
174
|
-
A2 = ( -1.8255000000, 3.1618587492, 0.0000000000)
|
175
|
-
A3 = ( 0.0000000000, 0.0000000000, 3.8880000000)
|
176
|
-
Subroutine PRICEL returns:
|
177
|
-
Original cell was already a primitive cell.
|
178
|
-
|
179
|
-
|
180
|
-
Analysis of symmetry for initial positions (statically):
|
181
|
-
|
182
|
-
Routine SETGRP: Setting up the symmetry group for a
|
183
|
-
hexagonal supercell.
|
184
|
-
|
185
|
-
|
186
|
-
Subroutine GETGRP returns: Found 24 space group operations
|
187
|
-
(whereof 24 operations were pure point group operations)
|
188
|
-
out of a pool of 24 trial point group operations.
|
189
|
-
|
190
|
-
|
191
|
-
The static configuration has the point symmetry D_6h.
|
192
|
-
|
193
|
-
Analysis of symmetry for dynamics (positions and initial velocities):
|
194
|
-
|
195
|
-
Subroutine DYNSYM returns: Found 24 space group operations
|
196
|
-
(whereof 24 operations were pure point group operations)
|
197
|
-
out of a pool of 24 trial space group operations
|
198
|
-
(whereof 24 operations were pure point group operations)
|
199
|
-
and found also 1 'primitive' translations
|
200
|
-
|
201
|
-
|
202
|
-
The dynamic configuration has the point symmetry D_6h.
|
203
|
-
|
204
|
-
Analysis of constrained symmetry for selective dynamics:
|
205
|
-
|
206
|
-
Subroutine DYNSYM returns: Found 24 space group operations
|
207
|
-
(whereof 24 operations were pure point group operations)
|
208
|
-
out of a pool of 24 trial space group operations
|
209
|
-
(whereof 24 operations were pure point group operations)
|
210
|
-
and found also 1 'primitive' translations
|
211
|
-
|
212
|
-
|
213
|
-
The constrained configuration has the point symmetry D_6h.
|
214
|
-
|
215
|
-
|
216
|
-
KPOINTS: Automatic mesh
|
217
|
-
|
218
|
-
Automatic generation of k-mesh.
|
219
|
-
|
220
|
-
Subroutine IBZKPT returns following result:
|
221
|
-
===========================================
|
222
|
-
|
223
|
-
Found 15 irreducible k-points:
|
224
|
-
|
225
|
-
Following reciprocal coordinates:
|
226
|
-
Coordinates Weight
|
227
|
-
0.000000 0.000000 0.000000 1.000000
|
228
|
-
0.200000 0.000000 0.000000 6.000000
|
229
|
-
0.400000 0.000000 0.000000 6.000000
|
230
|
-
0.200000 0.200000 0.000000 6.000000
|
231
|
-
0.400000 0.200000 0.000000 6.000000
|
232
|
-
0.000000 0.000000 0.200000 2.000000
|
233
|
-
0.200000 0.000000 0.200000 12.000000
|
234
|
-
0.400000 0.000000 0.200000 12.000000
|
235
|
-
0.200000 0.200000 0.200000 12.000000
|
236
|
-
0.400000 0.200000 0.200000 12.000000
|
237
|
-
0.000000 0.000000 0.400000 2.000000
|
238
|
-
0.200000 0.000000 0.400000 12.000000
|
239
|
-
0.400000 0.000000 0.400000 12.000000
|
240
|
-
0.200000 0.200000 0.400000 12.000000
|
241
|
-
0.400000 0.200000 0.400000 12.000000
|
242
|
-
|
243
|
-
Following cartesian coordinates:
|
244
|
-
Coordinates Weight
|
245
|
-
0.000000 0.000000 0.000000 1.000000
|
246
|
-
0.054780 0.031627 0.000000 6.000000
|
247
|
-
0.109559 0.063254 0.000000 6.000000
|
248
|
-
0.054780 0.094881 0.000000 6.000000
|
249
|
-
0.109559 0.126508 0.000000 6.000000
|
250
|
-
0.000000 0.000000 0.051440 2.000000
|
251
|
-
0.054780 0.031627 0.051440 12.000000
|
252
|
-
0.109559 0.063254 0.051440 12.000000
|
253
|
-
0.054780 0.094881 0.051440 12.000000
|
254
|
-
0.109559 0.126508 0.051440 12.000000
|
255
|
-
0.000000 0.000000 0.102881 2.000000
|
256
|
-
0.054780 0.031627 0.102881 12.000000
|
257
|
-
0.109559 0.063254 0.102881 12.000000
|
258
|
-
0.054780 0.094881 0.102881 12.000000
|
259
|
-
0.109559 0.126508 0.102881 12.000000
|
260
|
-
|
261
|
-
|
262
|
-
|
263
|
-
--------------------------------------------------------------------------------------------------------
|
264
|
-
|
265
|
-
|
266
|
-
|
267
|
-
|
268
|
-
Dimension of arrays:
|
269
|
-
k-Points NKPTS = 15 number of bands NBANDS= 11
|
270
|
-
number of dos NEDOS = 301 number of ions NIONS = 4
|
271
|
-
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
272
|
-
total plane-waves NPLWV = 54432
|
273
|
-
max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278
|
274
|
-
dimension x,y,z NGX = 36 NGY = 36 NGZ = 42
|
275
|
-
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42
|
276
|
-
support grid NGXF= 40 NGYF= 40 NGZF= 42
|
277
|
-
ions per type = 3 1
|
278
|
-
NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u.
|
279
|
-
NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u.
|
280
|
-
|
281
|
-
|
282
|
-
I would recommend the setting:
|
283
|
-
dimension x,y,z NGX = 24 NGY = 24 NGZ = 25
|
284
|
-
SYSTEM = Untitled (VASP)
|
285
|
-
POSCAR = Untitled (VASP)
|
286
|
-
|
287
|
-
Startparameter for this run:
|
288
|
-
NWRITE = 2 write-flag & timer
|
289
|
-
PREC = high medium, high low
|
290
|
-
ISTART = 0 job : 0-new 1-cont 2-samecut
|
291
|
-
ICHARG = 1 charge: 1-file 2-atom 10-const
|
292
|
-
ISPIN = 1 spin polarized calculation?
|
293
|
-
LNONCOLLINEAR = F non collinear calculations
|
294
|
-
LSORBIT = F spin-orbit coupling
|
295
|
-
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
296
|
-
LASPH = F aspherical Exc in radial PAW
|
297
|
-
METAGGA= F non-selfconsistent MetaGGA calc.
|
298
|
-
|
299
|
-
Electronic Relaxation 1
|
300
|
-
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z
|
301
|
-
ENINI = 400.0 initial cutoff
|
302
|
-
ENAUG = 555.0 eV augmentation charge cutoff
|
303
|
-
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
304
|
-
EDIFF = 0.1E-04 stopping-criterion for ELM
|
305
|
-
LREAL = T real-space projection
|
306
|
-
LCOMPAT= F compatible to vasp.4.4
|
307
|
-
LREAL_COMPAT= F compatible to vasp.4.5.1-3
|
308
|
-
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
309
|
-
LMAXPAW = -100 max onsite density
|
310
|
-
LMAXMIX = 2 max onsite mixed and CHGCAR
|
311
|
-
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
312
|
-
ROPT = -0.00040 -0.00040
|
313
|
-
Ionic relaxation
|
314
|
-
EDIFFG = -.2E-01 stopping-criterion for IOM
|
315
|
-
NSW = 100 number of steps for IOM
|
316
|
-
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
317
|
-
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
318
|
-
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
319
|
-
ISIF = 2 stress and relaxation
|
320
|
-
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
321
|
-
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
322
|
-
LCORR = T Harris-Foulkes like correction to forces
|
323
|
-
|
324
|
-
POTIM = 0.50 time-step for ionic-motion
|
325
|
-
TEIN = 0.0 initial temperature
|
326
|
-
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
327
|
-
SMASS = -3.00 Nose mass-parameter (am)
|
328
|
-
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.305E-27a.u.
|
329
|
-
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
330
|
-
PSTRESS= 0.0 pullay stress
|
331
|
-
|
332
|
-
Mass of Ions in am
|
333
|
-
POMASS = 7.01 14.00
|
334
|
-
Ionic Valenz
|
335
|
-
ZVAL = 3.00 5.00
|
336
|
-
Atomic Wigner-Seitz radii
|
337
|
-
RWIGS = -1.00 -1.00
|
338
|
-
NELECT = 14.0000 total number of electrons
|
339
|
-
NUPDOWN= -1.0000 fix difference up-down
|
340
|
-
|
341
|
-
DOS related values:
|
342
|
-
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
343
|
-
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
344
|
-
|
345
|
-
Electronic relaxation 2 (details)
|
346
|
-
IALGO = 38 algorithm
|
347
|
-
LDIAG = T sub-space diagonalisation
|
348
|
-
IMIX = 4 mixing-type and parameters
|
349
|
-
AMIX = 0.40; BMIX = 1.00
|
350
|
-
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
351
|
-
AMIN = 0.10
|
352
|
-
WC = 100.; INIMIX= 1; MIXPRE= 1
|
353
|
-
|
354
|
-
Intra band minimization:
|
355
|
-
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
356
|
-
EBREAK = 0.23E-06 absolut break condition
|
357
|
-
DEPER = 0.30 relativ break condition
|
358
|
-
|
359
|
-
TIME = 0.10 timestep for ELM
|
360
|
-
|
361
|
-
volume/ion in A,a.u. = 11.22 75.72
|
362
|
-
Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673
|
363
|
-
|
364
|
-
Second variation
|
365
|
-
LSECVAR= F do a second variation
|
366
|
-
|
367
|
-
Write flags
|
368
|
-
LWAVE = T write WAVECAR
|
369
|
-
LCHARG = T write CHGCAR
|
370
|
-
LVTOT = F write LOCPOT, local potential
|
371
|
-
LELF = F write electronic localiz. function (ELF)
|
372
|
-
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
373
|
-
|
374
|
-
|
375
|
-
Dipole corrections
|
376
|
-
IDIPOL = 0 1-x, 2-y, 3-z
|
377
|
-
LDIPOL = F correct potential
|
378
|
-
|
379
|
-
|
380
|
-
|
381
|
-
--------------------------------------------------------------------------------------------------------
|
382
|
-
|
383
|
-
|
384
|
-
conjugate gradient relaxation of ions
|
385
|
-
using selective dynamics as specified on POSCAR
|
386
|
-
charge density will be updated during run
|
387
|
-
non-spin polarized calculation
|
388
|
-
Variant of blocked Davidson
|
389
|
-
Davidson routine will perform the subspace rotation
|
390
|
-
performe sub-space diagonalisation
|
391
|
-
after iterative eigenvector-optimisation
|
392
|
-
modified Broyden-mixing scheme, WC = 100.0
|
393
|
-
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
394
|
-
Hartree-type preconditioning will be used
|
395
|
-
using additional bands 4
|
396
|
-
real space projection scheme for non local part
|
397
|
-
calculate Harris-corrections to forces (improved forces if not selfconsistent
|
398
|
-
)
|
399
|
-
use gradient corrections
|
400
|
-
use of overlap-Matrix (Vanderbilt PP)
|
401
|
-
Gauss-broadening in eV SIGMA = 0.10
|
402
|
-
|
403
|
-
|
404
|
-
--------------------------------------------------------------------------------------------------------
|
405
|
-
|
406
|
-
|
407
|
-
energy-cutoff : 400.00
|
408
|
-
volume of cell : 44.88
|
409
|
-
direct lattice vectors reciprocal lattice vectors
|
410
|
-
3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
|
411
|
-
-1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
|
412
|
-
0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
|
413
|
-
|
414
|
-
length of vectors
|
415
|
-
3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
|
416
|
-
|
417
|
-
|
418
|
-
|
419
|
-
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
420
|
-
0.00000000 0.00000000 0.00000000 0.008
|
421
|
-
0.05477951 0.03162697 0.00000000 0.048
|
422
|
-
0.10955902 0.06325393 0.00000000 0.048
|
423
|
-
0.05477951 0.09488090 0.00000000 0.048
|
424
|
-
0.10955902 0.12650787 0.00000000 0.048
|
425
|
-
0.00000000 0.00000000 0.05144033 0.016
|
426
|
-
0.05477951 0.03162697 0.05144033 0.096
|
427
|
-
0.10955902 0.06325393 0.05144033 0.096
|
428
|
-
0.05477951 0.09488090 0.05144033 0.096
|
429
|
-
0.10955902 0.12650787 0.05144033 0.096
|
430
|
-
0.00000000 0.00000000 0.10288066 0.016
|
431
|
-
0.05477951 0.03162697 0.10288066 0.096
|
432
|
-
0.10955902 0.06325393 0.10288066 0.096
|
433
|
-
0.05477951 0.09488090 0.10288066 0.096
|
434
|
-
0.10955902 0.12650787 0.10288066 0.096
|
435
|
-
|
436
|
-
k-points in reciprocal lattice and weights: Automatic mesh
|
437
|
-
0.00000000 0.00000000 0.00000000 0.008
|
438
|
-
0.20000000 0.00000000 0.00000000 0.048
|
439
|
-
0.40000000 0.00000000 0.00000000 0.048
|
440
|
-
0.20000000 0.20000000 0.00000000 0.048
|
441
|
-
0.40000000 0.20000000 0.00000000 0.048
|
442
|
-
0.00000000 0.00000000 0.20000000 0.016
|
443
|
-
0.20000000 0.00000000 0.20000000 0.096
|
444
|
-
0.40000000 0.00000000 0.20000000 0.096
|
445
|
-
0.20000000 0.20000000 0.20000000 0.096
|
446
|
-
0.40000000 0.20000000 0.20000000 0.096
|
447
|
-
0.00000000 0.00000000 0.40000000 0.016
|
448
|
-
0.20000000 0.00000000 0.40000000 0.096
|
449
|
-
0.40000000 0.00000000 0.40000000 0.096
|
450
|
-
0.20000000 0.20000000 0.40000000 0.096
|
451
|
-
0.40000000 0.20000000 0.40000000 0.096
|
452
|
-
|
453
|
-
position of ions in fractional coordinates (direct lattice)
|
454
|
-
0.00000000 0.00000000 0.50000000
|
455
|
-
0.33333333 0.66666667 0.00000000
|
456
|
-
0.66666667 0.33333333 0.00000000
|
457
|
-
0.00000000 0.00000000 0.00000000
|
458
|
-
|
459
|
-
position of ions in cartesian coordinates (Angst):
|
460
|
-
0.00000000 0.00000000 1.94400000
|
461
|
-
0.00000000 2.10790583 0.00000000
|
462
|
-
1.82550000 1.05395292 0.00000000
|
463
|
-
0.00000000 0.00000000 0.00000000
|
464
|
-
|
465
|
-
|
466
|
-
|
467
|
-
--------------------------------------------------------------------------------------------------------
|
468
|
-
|
469
|
-
|
470
|
-
k-point 1 : 0.00000.00000.0000 plane waves: 799
|
471
|
-
k-point 2 : 0.20000.00000.0000 plane waves: 808
|
472
|
-
k-point 3 : 0.40000.00000.0000 plane waves: 820
|
473
|
-
k-point 4 : 0.20000.20000.0000 plane waves: 816
|
474
|
-
k-point 5 : 0.40000.20000.0000 plane waves: 832
|
475
|
-
k-point 6 : 0.00000.00000.2000 plane waves: 811
|
476
|
-
k-point 7 : 0.20000.00000.2000 plane waves: 813
|
477
|
-
k-point 8 : 0.40000.00000.2000 plane waves: 811
|
478
|
-
k-point 9 : 0.20000.20000.2000 plane waves: 818
|
479
|
-
k-point 10 : 0.40000.20000.2000 plane waves: 825
|
480
|
-
k-point 11 : 0.00000.00000.4000 plane waves: 798
|
481
|
-
k-point 12 : 0.20000.00000.4000 plane waves: 806
|
482
|
-
k-point 13 : 0.40000.00000.4000 plane waves: 814
|
483
|
-
k-point 14 : 0.20000.20000.4000 plane waves: 816
|
484
|
-
k-point 15 : 0.40000.20000.4000 plane waves: 821
|
485
|
-
|
486
|
-
maximum number of plane-waves: 832
|
487
|
-
maximal index in each direction:
|
488
|
-
IXMAX= 5 IYMAX= 5 IZMAX= 6
|
489
|
-
IXMIN= -6 IYMIN= -6 IZMIN= -6
|
490
|
-
|
491
|
-
NGX is ok and might be reduce to 24
|
492
|
-
NGY is ok and might be reduce to 24
|
493
|
-
NGZ is ok and might be reduce to 26
|
494
|
-
For storing wavefunctions 2.15 MBYTES are necessary
|
495
|
-
For predicting wavefunctions 0.92 MBYTES are necessary
|
496
|
-
Broyden mixing: mesh for mixing (old mesh)
|
497
|
-
NGX = 11 NGY = 11 NGZ = 13
|
498
|
-
(NGX = 40 NGY = 40 NGZ = 42)
|
499
|
-
gives a total of 1573 points
|
500
|
-
initial charge density was supplied:
|
501
|
-
charge density of overlapping atoms calculated
|
502
|
-
number of electron 14.0000000 magnetization
|
503
|
-
keeping initial charge density in first step
|
504
|
-
|
505
|
-
|
506
|
-
--------------------------------------------------------------------------------------------------------
|
507
|
-
|
508
|
-
|
509
|
-
Maximum index for non-local projection operator 8635
|
510
|
-
Maximum index for augmentation-charges 3967 (set IRDMAX)
|
511
|
-
|
512
|
-
|
513
|
-
--------------------------------------------------------------------------------------------------------
|
514
|
-
|
515
|
-
|
516
|
-
First call to EWALD: gamma= 0.499
|
517
|
-
Maximum number of real-space cells 3x 3x 3
|
518
|
-
Maximum number of reciprocal cells 3x 3x 3
|
519
|
-
|
520
|
-
FEWALD: VPU time 0.00: CPU time 0.00
|
521
|
-
|
522
|
-
|
523
|
-
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
524
|
-
|
525
|
-
|
526
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
527
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
528
|
-
EDDAV : VPU time 5.37: CPU time 5.37
|
529
|
-
DOS : VPU time 0.00: CPU time 0.00
|
530
|
-
------------------------------------------
|
531
|
-
LOOP: VPU time 5.48: CPU time 5.48
|
532
|
-
|
533
|
-
eigenvalue-minimisations : 330
|
534
|
-
total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03)
|
535
|
-
number of electron 14.0000000 magnetization
|
536
|
-
augmentation part 14.0000000 magnetization
|
537
|
-
|
538
|
-
Free energy of the ion-electron system (eV)
|
539
|
-
---------------------------------------------------
|
540
|
-
alpha Z PSCENC = 35.67025997
|
541
|
-
Ewald energy TEWEN = -415.66973263
|
542
|
-
-1/2 Hartree DENC = -169.03877593
|
543
|
-
-V(xc)+E(xc) XCENC = 53.03593714
|
544
|
-
PAW double counting = 283.13993436 -356.00879020
|
545
|
-
entropy T*S EENTRO = -0.00492590
|
546
|
-
eigenvalues EBANDS = -241.16988776
|
547
|
-
atomic energy EATOM = 874.21759459
|
548
|
-
---------------------------------------------------
|
549
|
-
free energy TOTEN = 64.17161363 eV
|
550
|
-
|
551
|
-
energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658
|
552
|
-
|
553
|
-
|
554
|
-
--------------------------------------------------------------------------------------------------------
|
555
|
-
|
556
|
-
|
557
|
-
|
558
|
-
|
559
|
-
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
560
|
-
|
561
|
-
|
562
|
-
EDDAV : VPU time 5.73: CPU time 5.73
|
563
|
-
DOS : VPU time 0.00: CPU time 0.00
|
564
|
-
------------------------------------------
|
565
|
-
LOOP: VPU time 5.73: CPU time 5.73
|
566
|
-
|
567
|
-
eigenvalue-minimisations : 361
|
568
|
-
total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02)
|
569
|
-
number of electron 14.0000000 magnetization
|
570
|
-
augmentation part 14.0000000 magnetization
|
571
|
-
|
572
|
-
Free energy of the ion-electron system (eV)
|
573
|
-
---------------------------------------------------
|
574
|
-
alpha Z PSCENC = 35.67025997
|
575
|
-
Ewald energy TEWEN = -415.66973263
|
576
|
-
-1/2 Hartree DENC = -169.03877593
|
577
|
-
-V(xc)+E(xc) XCENC = 53.03593714
|
578
|
-
PAW double counting = 283.13993436 -356.00879020
|
579
|
-
entropy T*S EENTRO = 0.00000000
|
580
|
-
eigenvalues EBANDS = -317.12935498
|
581
|
-
atomic energy EATOM = 874.21759459
|
582
|
-
---------------------------------------------------
|
583
|
-
free energy TOTEN = -11.78292768 eV
|
584
|
-
|
585
|
-
energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768
|
586
|
-
|
587
|
-
|
588
|
-
--------------------------------------------------------------------------------------------------------
|
589
|
-
|
590
|
-
|
591
|
-
|
592
|
-
|
593
|
-
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
594
|
-
|
595
|
-
|
596
|
-
EDDAV : VPU time 6.21: CPU time 6.21
|
597
|
-
DOS : VPU time 0.00: CPU time 0.00
|
598
|
-
------------------------------------------
|
599
|
-
LOOP: VPU time 6.21: CPU time 6.21
|
600
|
-
|
601
|
-
eigenvalue-minimisations : 402
|
602
|
-
total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01)
|
603
|
-
number of electron 14.0000000 magnetization
|
604
|
-
augmentation part 14.0000000 magnetization
|
605
|
-
|
606
|
-
Free energy of the ion-electron system (eV)
|
607
|
-
---------------------------------------------------
|
608
|
-
alpha Z PSCENC = 35.67025997
|
609
|
-
Ewald energy TEWEN = -415.66973263
|
610
|
-
-1/2 Hartree DENC = -169.03877593
|
611
|
-
-V(xc)+E(xc) XCENC = 53.03593714
|
612
|
-
PAW double counting = 283.13993436 -356.00879020
|
613
|
-
entropy T*S EENTRO = 0.00000000
|
614
|
-
eigenvalues EBANDS = -324.91318637
|
615
|
-
atomic energy EATOM = 874.21759459
|
616
|
-
---------------------------------------------------
|
617
|
-
free energy TOTEN = -19.56675908 eV
|
618
|
-
|
619
|
-
energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908
|
620
|
-
|
621
|
-
|
622
|
-
--------------------------------------------------------------------------------------------------------
|
623
|
-
|
624
|
-
|
625
|
-
|
626
|
-
|
627
|
-
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
628
|
-
|
629
|
-
|
630
|
-
EDDAV : VPU time 5.83: CPU time 5.83
|
631
|
-
DOS : VPU time 0.00: CPU time 0.00
|
632
|
-
------------------------------------------
|
633
|
-
LOOP: VPU time 5.83: CPU time 5.83
|
634
|
-
|
635
|
-
eigenvalue-minimisations : 369
|
636
|
-
total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00)
|
637
|
-
number of electron 14.0000000 magnetization
|
638
|
-
augmentation part 14.0000000 magnetization
|
639
|
-
|
640
|
-
Free energy of the ion-electron system (eV)
|
641
|
-
---------------------------------------------------
|
642
|
-
alpha Z PSCENC = 35.67025997
|
643
|
-
Ewald energy TEWEN = -415.66973263
|
644
|
-
-1/2 Hartree DENC = -169.03877593
|
645
|
-
-V(xc)+E(xc) XCENC = 53.03593714
|
646
|
-
PAW double counting = 283.13993436 -356.00879020
|
647
|
-
entropy T*S EENTRO = 0.00000000
|
648
|
-
eigenvalues EBANDS = -325.08933144
|
649
|
-
atomic energy EATOM = 874.21759459
|
650
|
-
---------------------------------------------------
|
651
|
-
free energy TOTEN = -19.74290414 eV
|
652
|
-
|
653
|
-
energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414
|
654
|
-
|
655
|
-
|
656
|
-
--------------------------------------------------------------------------------------------------------
|
657
|
-
|
658
|
-
|
659
|
-
|
660
|
-
|
661
|
-
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
662
|
-
|
663
|
-
|
664
|
-
EDDAV : VPU time 5.93: CPU time 5.93
|
665
|
-
DOS : VPU time 0.00: CPU time 0.00
|
666
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
667
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
668
|
-
------------------------------------------
|
669
|
-
LOOP: VPU time 6.26: CPU time 6.26
|
670
|
-
|
671
|
-
eigenvalue-minimisations : 378
|
672
|
-
total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02)
|
673
|
-
number of electron 14.0000043 magnetization
|
674
|
-
augmentation part 4.1498513 magnetization
|
675
|
-
|
676
|
-
Broyden mixing:
|
677
|
-
rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00
|
678
|
-
rms(prec ) = 0.31917E+01
|
679
|
-
weight for this iteration 100.00
|
680
|
-
|
681
|
-
Free energy of the ion-electron system (eV)
|
682
|
-
---------------------------------------------------
|
683
|
-
alpha Z PSCENC = 35.67025997
|
684
|
-
Ewald energy TEWEN = -415.66973263
|
685
|
-
-1/2 Hartree DENC = -169.03877593
|
686
|
-
-V(xc)+E(xc) XCENC = 53.03593714
|
687
|
-
PAW double counting = 283.13993436 -356.00879020
|
688
|
-
entropy T*S EENTRO = 0.00000000
|
689
|
-
eigenvalues EBANDS = -325.09152159
|
690
|
-
atomic energy EATOM = 874.21759459
|
691
|
-
---------------------------------------------------
|
692
|
-
free energy TOTEN = -19.74509430 eV
|
693
|
-
|
694
|
-
energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430
|
695
|
-
|
696
|
-
|
697
|
-
--------------------------------------------------------------------------------------------------------
|
698
|
-
|
699
|
-
|
700
|
-
|
701
|
-
|
702
|
-
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
703
|
-
|
704
|
-
|
705
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
706
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
707
|
-
EDDAV : VPU time 5.64: CPU time 5.64
|
708
|
-
DOS : VPU time 0.00: CPU time 0.00
|
709
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
710
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
711
|
-
------------------------------------------
|
712
|
-
LOOP: VPU time 6.09: CPU time 6.09
|
713
|
-
|
714
|
-
eigenvalue-minimisations : 354
|
715
|
-
total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01)
|
716
|
-
number of electron 14.0000040 magnetization
|
717
|
-
augmentation part 3.9626336 magnetization
|
718
|
-
|
719
|
-
Broyden mixing:
|
720
|
-
rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00
|
721
|
-
rms(prec ) = 0.10246E+01
|
722
|
-
weight for this iteration 100.00
|
723
|
-
|
724
|
-
eigenvalues of (default mixing * dielectric matrix)
|
725
|
-
average eigenvalue GAMMA= 0.6872
|
726
|
-
0.6872
|
727
|
-
|
728
|
-
Free energy of the ion-electron system (eV)
|
729
|
-
---------------------------------------------------
|
730
|
-
alpha Z PSCENC = 35.67025997
|
731
|
-
Ewald energy TEWEN = -415.66973263
|
732
|
-
-1/2 Hartree DENC = -193.83262180
|
733
|
-
-V(xc)+E(xc) XCENC = 54.65394052
|
734
|
-
PAW double counting = 331.70398145 -404.79128423
|
735
|
-
entropy T*S EENTRO = 0.00000000
|
736
|
-
eigenvalues EBANDS = -297.80471244
|
737
|
-
atomic energy EATOM = 874.21759459
|
738
|
-
---------------------------------------------------
|
739
|
-
free energy TOTEN = -15.85257458 eV
|
740
|
-
|
741
|
-
energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458
|
742
|
-
|
743
|
-
|
744
|
-
--------------------------------------------------------------------------------------------------------
|
745
|
-
|
746
|
-
|
747
|
-
|
748
|
-
|
749
|
-
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
750
|
-
|
751
|
-
|
752
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
753
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
754
|
-
EDDAV : VPU time 5.48: CPU time 5.48
|
755
|
-
DOS : VPU time 0.00: CPU time 0.00
|
756
|
-
CHARGE: VPU time 0.32: CPU time 0.33
|
757
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
758
|
-
------------------------------------------
|
759
|
-
LOOP: VPU time 5.92: CPU time 5.93
|
760
|
-
|
761
|
-
eigenvalue-minimisations : 339
|
762
|
-
total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00)
|
763
|
-
number of electron 14.0000041 magnetization
|
764
|
-
augmentation part 3.9846062 magnetization
|
765
|
-
|
766
|
-
Broyden mixing:
|
767
|
-
rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00
|
768
|
-
rms(prec ) = 0.50119E+00
|
769
|
-
weight for this iteration 100.00
|
770
|
-
|
771
|
-
eigenvalues of (default mixing * dielectric matrix)
|
772
|
-
average eigenvalue GAMMA= 1.8415
|
773
|
-
0.8204 2.8626
|
774
|
-
|
775
|
-
Free energy of the ion-electron system (eV)
|
776
|
-
---------------------------------------------------
|
777
|
-
alpha Z PSCENC = 35.67025997
|
778
|
-
Ewald energy TEWEN = -415.66973263
|
779
|
-
-1/2 Hartree DENC = -189.91075728
|
780
|
-
-V(xc)+E(xc) XCENC = 54.28748646
|
781
|
-
PAW double counting = 329.91354695 -403.14964944
|
782
|
-
entropy T*S EENTRO = 0.00000000
|
783
|
-
eigenvalues EBANDS = -301.03721264
|
784
|
-
atomic energy EATOM = 874.21759459
|
785
|
-
---------------------------------------------------
|
786
|
-
free energy TOTEN = -15.67846403 eV
|
787
|
-
|
788
|
-
energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403
|
789
|
-
|
790
|
-
|
791
|
-
--------------------------------------------------------------------------------------------------------
|
792
|
-
|
793
|
-
|
794
|
-
|
795
|
-
|
796
|
-
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
797
|
-
|
798
|
-
|
799
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
800
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
801
|
-
EDDAV : VPU time 5.93: CPU time 5.93
|
802
|
-
DOS : VPU time 0.00: CPU time 0.00
|
803
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
804
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
805
|
-
------------------------------------------
|
806
|
-
LOOP: VPU time 6.38: CPU time 6.38
|
807
|
-
|
808
|
-
eigenvalue-minimisations : 378
|
809
|
-
total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01)
|
810
|
-
number of electron 14.0000041 magnetization
|
811
|
-
augmentation part 3.9777476 magnetization
|
812
|
-
|
813
|
-
Broyden mixing:
|
814
|
-
rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
|
815
|
-
rms(prec ) = 0.20258E+00
|
816
|
-
weight for this iteration 100.00
|
817
|
-
|
818
|
-
eigenvalues of (default mixing * dielectric matrix)
|
819
|
-
average eigenvalue GAMMA= 1.3830
|
820
|
-
0.8443 1.1810 2.1236
|
821
|
-
|
822
|
-
Free energy of the ion-electron system (eV)
|
823
|
-
---------------------------------------------------
|
824
|
-
alpha Z PSCENC = 35.67025997
|
825
|
-
Ewald energy TEWEN = -415.66973263
|
826
|
-
-1/2 Hartree DENC = -192.91580880
|
827
|
-
-V(xc)+E(xc) XCENC = 54.25371519
|
828
|
-
PAW double counting = 347.48441572 -420.86867251
|
829
|
-
entropy T*S EENTRO = 0.00000000
|
830
|
-
eigenvalues EBANDS = -297.83096641
|
831
|
-
atomic energy EATOM = 874.21759459
|
832
|
-
---------------------------------------------------
|
833
|
-
free energy TOTEN = -15.65919488 eV
|
834
|
-
|
835
|
-
energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488
|
836
|
-
|
837
|
-
|
838
|
-
--------------------------------------------------------------------------------------------------------
|
839
|
-
|
840
|
-
|
841
|
-
|
842
|
-
|
843
|
-
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
844
|
-
|
845
|
-
|
846
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
847
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
848
|
-
EDDAV : VPU time 5.64: CPU time 5.64
|
849
|
-
DOS : VPU time 0.00: CPU time 0.00
|
850
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
851
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
852
|
-
------------------------------------------
|
853
|
-
LOOP: VPU time 6.10: CPU time 6.09
|
854
|
-
|
855
|
-
eigenvalue-minimisations : 354
|
856
|
-
total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02)
|
857
|
-
number of electron 14.0000041 magnetization
|
858
|
-
augmentation part 3.9735393 magnetization
|
859
|
-
|
860
|
-
Broyden mixing:
|
861
|
-
rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01
|
862
|
-
rms(prec ) = 0.65399E-01
|
863
|
-
weight for this iteration 100.00
|
864
|
-
|
865
|
-
eigenvalues of (default mixing * dielectric matrix)
|
866
|
-
average eigenvalue GAMMA= 1.7548
|
867
|
-
0.9090 0.9090 2.6007 2.6007
|
868
|
-
|
869
|
-
Free energy of the ion-electron system (eV)
|
870
|
-
---------------------------------------------------
|
871
|
-
alpha Z PSCENC = 35.67025997
|
872
|
-
Ewald energy TEWEN = -415.66973263
|
873
|
-
-1/2 Hartree DENC = -192.73205222
|
874
|
-
-V(xc)+E(xc) XCENC = 54.29239422
|
875
|
-
PAW double counting = 343.22736087 -416.46103878
|
876
|
-
entropy T*S EENTRO = 0.00000000
|
877
|
-
eigenvalues EBANDS = -298.18688586
|
878
|
-
atomic energy EATOM = 874.21759459
|
879
|
-
---------------------------------------------------
|
880
|
-
free energy TOTEN = -15.64209986 eV
|
881
|
-
|
882
|
-
energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986
|
883
|
-
|
884
|
-
|
885
|
-
--------------------------------------------------------------------------------------------------------
|
886
|
-
|
887
|
-
|
888
|
-
|
889
|
-
|
890
|
-
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
891
|
-
|
892
|
-
|
893
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
894
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
895
|
-
EDDAV : VPU time 5.75: CPU time 5.75
|
896
|
-
DOS : VPU time 0.00: CPU time 0.00
|
897
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
898
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
899
|
-
------------------------------------------
|
900
|
-
LOOP: VPU time 6.20: CPU time 6.20
|
901
|
-
|
902
|
-
eigenvalue-minimisations : 360
|
903
|
-
total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03)
|
904
|
-
number of electron 14.0000041 magnetization
|
905
|
-
augmentation part 3.9758445 magnetization
|
906
|
-
|
907
|
-
Broyden mixing:
|
908
|
-
rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02
|
909
|
-
rms(prec ) = 0.22889E-01
|
910
|
-
weight for this iteration 100.00
|
911
|
-
|
912
|
-
eigenvalues of (default mixing * dielectric matrix)
|
913
|
-
average eigenvalue GAMMA= 1.5572
|
914
|
-
2.7822 2.4437 0.9363 0.8468 0.7770
|
915
|
-
|
916
|
-
Free energy of the ion-electron system (eV)
|
917
|
-
---------------------------------------------------
|
918
|
-
alpha Z PSCENC = 35.67025997
|
919
|
-
Ewald energy TEWEN = -415.66973263
|
920
|
-
-1/2 Hartree DENC = -192.71365414
|
921
|
-
-V(xc)+E(xc) XCENC = 54.26431363
|
922
|
-
PAW double counting = 344.05483115 -417.18667835
|
923
|
-
entropy T*S EENTRO = 0.00000000
|
924
|
-
eigenvalues EBANDS = -298.27962125
|
925
|
-
atomic energy EATOM = 874.21759459
|
926
|
-
---------------------------------------------------
|
927
|
-
free energy TOTEN = -15.64268703 eV
|
928
|
-
|
929
|
-
energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703
|
930
|
-
|
931
|
-
|
932
|
-
--------------------------------------------------------------------------------------------------------
|
933
|
-
|
934
|
-
|
935
|
-
|
936
|
-
|
937
|
-
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
938
|
-
|
939
|
-
|
940
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
941
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
942
|
-
EDDAV : VPU time 5.85: CPU time 5.85
|
943
|
-
DOS : VPU time 0.00: CPU time 0.00
|
944
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
945
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
946
|
-
------------------------------------------
|
947
|
-
LOOP: VPU time 6.30: CPU time 6.30
|
948
|
-
|
949
|
-
eigenvalue-minimisations : 368
|
950
|
-
total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04)
|
951
|
-
number of electron 14.0000041 magnetization
|
952
|
-
augmentation part 3.9750828 magnetization
|
953
|
-
|
954
|
-
Broyden mixing:
|
955
|
-
rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02
|
956
|
-
rms(prec ) = 0.53439E-02
|
957
|
-
weight for this iteration 100.00
|
958
|
-
|
959
|
-
eigenvalues of (default mixing * dielectric matrix)
|
960
|
-
average eigenvalue GAMMA= 1.6534
|
961
|
-
2.6544 2.6544 1.8028 1.0658 0.8714 0.8714
|
962
|
-
|
963
|
-
Free energy of the ion-electron system (eV)
|
964
|
-
---------------------------------------------------
|
965
|
-
alpha Z PSCENC = 35.67025997
|
966
|
-
Ewald energy TEWEN = -415.66973263
|
967
|
-
-1/2 Hartree DENC = -192.89382408
|
968
|
-
-V(xc)+E(xc) XCENC = 54.27305921
|
969
|
-
PAW double counting = 344.48987595 -417.62421972
|
970
|
-
entropy T*S EENTRO = 0.00000000
|
971
|
-
eigenvalues EBANDS = -298.10553201
|
972
|
-
atomic energy EATOM = 874.21759459
|
973
|
-
---------------------------------------------------
|
974
|
-
free energy TOTEN = -15.64251873 eV
|
975
|
-
|
976
|
-
energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873
|
977
|
-
|
978
|
-
|
979
|
-
--------------------------------------------------------------------------------------------------------
|
980
|
-
|
981
|
-
|
982
|
-
|
983
|
-
|
984
|
-
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
985
|
-
|
986
|
-
|
987
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
988
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
989
|
-
EDDAV : VPU time 5.76: CPU time 5.76
|
990
|
-
DOS : VPU time 0.00: CPU time 0.00
|
991
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
992
|
-
MIXING: VPU time 0.00: CPU time 0.00
|
993
|
-
------------------------------------------
|
994
|
-
LOOP: VPU time 6.21: CPU time 6.21
|
995
|
-
|
996
|
-
eigenvalue-minimisations : 360
|
997
|
-
total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04)
|
998
|
-
number of electron 14.0000041 magnetization
|
999
|
-
augmentation part 3.9746962 magnetization
|
1000
|
-
|
1001
|
-
Broyden mixing:
|
1002
|
-
rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02
|
1003
|
-
rms(prec ) = 0.31668E-02
|
1004
|
-
weight for this iteration 100.00
|
1005
|
-
|
1006
|
-
eigenvalues of (default mixing * dielectric matrix)
|
1007
|
-
average eigenvalue GAMMA= 1.6984
|
1008
|
-
3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717
|
1009
|
-
|
1010
|
-
Free energy of the ion-electron system (eV)
|
1011
|
-
---------------------------------------------------
|
1012
|
-
alpha Z PSCENC = 35.67025997
|
1013
|
-
Ewald energy TEWEN = -415.66973263
|
1014
|
-
-1/2 Hartree DENC = -192.95548968
|
1015
|
-
-V(xc)+E(xc) XCENC = 54.27717940
|
1016
|
-
PAW double counting = 344.53786311 -417.68144132
|
1017
|
-
entropy T*S EENTRO = 0.00000000
|
1018
|
-
eigenvalues EBANDS = -298.03875336
|
1019
|
-
atomic energy EATOM = 874.21759459
|
1020
|
-
---------------------------------------------------
|
1021
|
-
free energy TOTEN = -15.64251991 eV
|
1022
|
-
|
1023
|
-
energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991
|
1024
|
-
|
1025
|
-
|
1026
|
-
--------------------------------------------------------------------------------------------------------
|
1027
|
-
|
1028
|
-
|
1029
|
-
|
1030
|
-
|
1031
|
-
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
1032
|
-
|
1033
|
-
|
1034
|
-
POTLOK: VPU time 0.10: CPU time 0.10
|
1035
|
-
SETDIJ: VPU time 0.01: CPU time 0.01
|
1036
|
-
EDDAV : VPU time 5.34: CPU time 5.35
|
1037
|
-
DOS : VPU time 0.00: CPU time 0.00
|
1038
|
-
------------------------------------------
|
1039
|
-
LOOP: VPU time 5.46: CPU time 5.47
|
1040
|
-
|
1041
|
-
eigenvalue-minimisations : 324
|
1042
|
-
total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05)
|
1043
|
-
number of electron 14.0000041 magnetization
|
1044
|
-
augmentation part 3.9746962 magnetization
|
1045
|
-
|
1046
|
-
Free energy of the ion-electron system (eV)
|
1047
|
-
---------------------------------------------------
|
1048
|
-
alpha Z PSCENC = 35.67025997
|
1049
|
-
Ewald energy TEWEN = -415.66973263
|
1050
|
-
-1/2 Hartree DENC = -192.95420239
|
1051
|
-
-V(xc)+E(xc) XCENC = 54.27665999
|
1052
|
-
PAW double counting = 344.52273529 -417.67036409
|
1053
|
-
entropy T*S EENTRO = 0.00000000
|
1054
|
-
eigenvalues EBANDS = -298.03546836
|
1055
|
-
atomic energy EATOM = 874.21759459
|
1056
|
-
---------------------------------------------------
|
1057
|
-
free energy TOTEN = -15.64251763 eV
|
1058
|
-
|
1059
|
-
energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763
|
1060
|
-
|
1061
|
-
|
1062
|
-
--------------------------------------------------------------------------------------------------------
|
1063
|
-
|
1064
|
-
|
1065
|
-
|
1066
|
-
|
1067
|
-
average (electrostatic) potential at core
|
1068
|
-
the test charge radii are 0.8577 0.7536
|
1069
|
-
(the norm of the test charge is 1.0000)
|
1070
|
-
1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750
|
1071
|
-
|
1072
|
-
|
1073
|
-
|
1074
|
-
E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236
|
1075
|
-
add alpha+bet to get absolut eigen values
|
1076
|
-
|
1077
|
-
k-point 1 : 0.0000 0.0000 0.0000
|
1078
|
-
band No. band energies occupation
|
1079
|
-
1 -44.7752 2.00000
|
1080
|
-
2 -44.4469 2.00000
|
1081
|
-
3 -44.3067 2.00000
|
1082
|
-
4 -11.5753 2.00000
|
1083
|
-
5 -1.6786 2.00000
|
1084
|
-
6 -0.3228 2.00000
|
1085
|
-
7 -0.3228 2.00000
|
1086
|
-
8 0.8988 0.00000
|
1087
|
-
9 7.1430 0.00000
|
1088
|
-
10 7.1431 0.00000
|
1089
|
-
11 8.0058 0.00000
|
1090
|
-
|
1091
|
-
k-point 2 : 0.2000 0.0000 0.0000
|
1092
|
-
band No. band energies occupation
|
1093
|
-
1 -44.7471 2.00000
|
1094
|
-
2 -44.4740 2.00000
|
1095
|
-
3 -44.3068 2.00000
|
1096
|
-
4 -11.5397 2.00000
|
1097
|
-
5 -1.4310 2.00000
|
1098
|
-
6 -1.3725 2.00000
|
1099
|
-
7 -0.7313 2.00000
|
1100
|
-
8 1.9282 0.00000
|
1101
|
-
9 6.9965 0.00000
|
1102
|
-
10 7.5981 0.00000
|
1103
|
-
11 8.1157 0.00000
|
1104
|
-
|
1105
|
-
k-point 3 : 0.4000 0.0000 0.0000
|
1106
|
-
band No. band energies occupation
|
1107
|
-
1 -44.6818 2.00000
|
1108
|
-
2 -44.5375 2.00000
|
1109
|
-
3 -44.3069 2.00000
|
1110
|
-
4 -11.4822 2.00000
|
1111
|
-
5 -2.3113 2.00000
|
1112
|
-
6 -1.2660 2.00000
|
1113
|
-
7 -0.9677 2.00000
|
1114
|
-
8 3.4682 0.00000
|
1115
|
-
9 5.3869 0.00000
|
1116
|
-
10 6.9141 0.00000
|
1117
|
-
11 9.0877 0.00000
|
1118
|
-
|
1119
|
-
k-point 4 : 0.2000 0.2000 0.0000
|
1120
|
-
band No. band energies occupation
|
1121
|
-
1 -44.6981 2.00000
|
1122
|
-
2 -44.5215 2.00000
|
1123
|
-
3 -44.3069 2.00000
|
1124
|
-
4 -11.4939 2.00000
|
1125
|
-
5 -2.0438 2.00000
|
1126
|
-
6 -1.3389 2.00000
|
1127
|
-
7 -1.0668 2.00000
|
1128
|
-
8 3.0941 0.00000
|
1129
|
-
9 6.4002 0.00000
|
1130
|
-
10 7.2288 0.00000
|
1131
|
-
11 8.0434 0.00000
|
1132
|
-
|
1133
|
-
k-point 5 : 0.4000 0.2000 0.0000
|
1134
|
-
band No. band energies occupation
|
1135
|
-
1 -44.6428 2.00000
|
1136
|
-
2 -44.5759 2.00000
|
1137
|
-
3 -44.3072 2.00000
|
1138
|
-
4 -11.4664 2.00000
|
1139
|
-
5 -2.3105 2.00000
|
1140
|
-
6 -1.7269 2.00000
|
1141
|
-
7 -0.8170 2.00000
|
1142
|
-
8 4.6899 0.00000
|
1143
|
-
9 4.8928 0.00000
|
1144
|
-
10 7.2346 0.00000
|
1145
|
-
11 7.7341 0.00000
|
1146
|
-
|
1147
|
-
k-point 6 : 0.0000 0.0000 0.2000
|
1148
|
-
band No. band energies occupation
|
1149
|
-
1 -44.7744 2.00000
|
1150
|
-
2 -44.4469 2.00000
|
1151
|
-
3 -44.3072 2.00000
|
1152
|
-
4 -11.5963 2.00000
|
1153
|
-
5 -2.2107 2.00000
|
1154
|
-
6 -0.2539 2.00000
|
1155
|
-
7 -0.2539 2.00000
|
1156
|
-
8 1.8944 0.00000
|
1157
|
-
9 7.3728 0.00000
|
1158
|
-
10 7.3729 0.00000
|
1159
|
-
11 7.5361 0.00000
|
1160
|
-
|
1161
|
-
k-point 7 : 0.2000 0.0000 0.2000
|
1162
|
-
band No. band energies occupation
|
1163
|
-
1 -44.7464 2.00000
|
1164
|
-
2 -44.4739 2.00000
|
1165
|
-
3 -44.3071 2.00000
|
1166
|
-
4 -11.5664 2.00000
|
1167
|
-
5 -1.9580 2.00000
|
1168
|
-
6 -0.9769 2.00000
|
1169
|
-
7 -0.6488 2.00000
|
1170
|
-
8 2.3995 0.00000
|
1171
|
-
9 6.7081 0.00000
|
1172
|
-
10 7.8277 0.00000
|
1173
|
-
11 8.2813 0.00000
|
1174
|
-
|
1175
|
-
k-point 8 : 0.4000 0.0000 0.2000
|
1176
|
-
band No. band energies occupation
|
1177
|
-
1 -44.6815 2.00000
|
1178
|
-
2 -44.5373 2.00000
|
1179
|
-
3 -44.3068 2.00000
|
1180
|
-
4 -11.5188 2.00000
|
1181
|
-
5 -2.1116 2.00000
|
1182
|
-
6 -1.1695 2.00000
|
1183
|
-
7 -0.9850 2.00000
|
1184
|
-
8 2.8589 0.00000
|
1185
|
-
9 4.9999 0.00000
|
1186
|
-
10 8.3212 0.00000
|
1187
|
-
11 8.6835 0.00000
|
1188
|
-
|
1189
|
-
k-point 9 : 0.2000 0.2000 0.2000
|
1190
|
-
band No. band energies occupation
|
1191
|
-
1 -44.6977 2.00000
|
1192
|
-
2 -44.5214 2.00000
|
1193
|
-
3 -44.3070 2.00000
|
1194
|
-
4 -11.5285 2.00000
|
1195
|
-
5 -1.9338 2.00000
|
1196
|
-
6 -1.2167 2.00000
|
1197
|
-
7 -1.0775 2.00000
|
1198
|
-
8 2.8314 0.00000
|
1199
|
-
9 5.9270 0.00000
|
1200
|
-
10 6.8823 0.00000
|
1201
|
-
11 9.2092 0.00000
|
1202
|
-
|
1203
|
-
k-point 10 : 0.4000 0.2000 0.2000
|
1204
|
-
band No. band energies occupation
|
1205
|
-
1 -44.6426 2.00000
|
1206
|
-
2 -44.5757 2.00000
|
1207
|
-
3 -44.3069 2.00000
|
1208
|
-
4 -11.5061 2.00000
|
1209
|
-
5 -2.0944 2.00000
|
1210
|
-
6 -1.5820 2.00000
|
1211
|
-
7 -0.7495 2.00000
|
1212
|
-
8 3.2419 0.00000
|
1213
|
-
9 4.5245 0.00000
|
1214
|
-
10 7.4654 0.00000
|
1215
|
-
11 8.7948 0.00000
|
1216
|
-
|
1217
|
-
k-point 11 : 0.0000 0.0000 0.4000
|
1218
|
-
band No. band energies occupation
|
1219
|
-
1 -44.7730 2.00000
|
1220
|
-
2 -44.4467 2.00000
|
1221
|
-
3 -44.3080 2.00000
|
1222
|
-
4 -11.6298 2.00000
|
1223
|
-
5 -2.7529 2.00000
|
1224
|
-
6 -0.1338 2.00000
|
1225
|
-
7 -0.1338 2.00000
|
1226
|
-
8 3.4785 0.00000
|
1227
|
-
9 6.6200 0.00000
|
1228
|
-
10 7.8362 0.00000
|
1229
|
-
11 7.8363 0.00000
|
1230
|
-
|
1231
|
-
k-point 12 : 0.2000 0.0000 0.4000
|
1232
|
-
band No. band energies occupation
|
1233
|
-
1 -44.7453 2.00000
|
1234
|
-
2 -44.4738 2.00000
|
1235
|
-
3 -44.3075 2.00000
|
1236
|
-
4 -11.6090 2.00000
|
1237
|
-
5 -2.3352 2.00000
|
1238
|
-
6 -0.7410 2.00000
|
1239
|
-
7 -0.5072 2.00000
|
1240
|
-
8 3.0546 0.00000
|
1241
|
-
9 6.7744 0.00000
|
1242
|
-
10 8.0245 0.00000
|
1243
|
-
11 8.6659 0.00000
|
1244
|
-
|
1245
|
-
k-point 13 : 0.4000 0.0000 0.4000
|
1246
|
-
band No. band energies occupation
|
1247
|
-
1 -44.6811 2.00000
|
1248
|
-
2 -44.5370 2.00000
|
1249
|
-
3 -44.3068 2.00000
|
1250
|
-
4 -11.5771 2.00000
|
1251
|
-
5 -1.6163 2.00000
|
1252
|
-
6 -1.1166 2.00000
|
1253
|
-
7 -1.0021 2.00000
|
1254
|
-
8 1.7075 0.00000
|
1255
|
-
9 5.7391 0.00000
|
1256
|
-
10 7.8652 0.00000
|
1257
|
-
11 7.9180 0.00000
|
1258
|
-
|
1259
|
-
k-point 14 : 0.2000 0.2000 0.4000
|
1260
|
-
band No. band energies occupation
|
1261
|
-
1 -44.6970 2.00000
|
1262
|
-
2 -44.5213 2.00000
|
1263
|
-
3 -44.3069 2.00000
|
1264
|
-
4 -11.5837 2.00000
|
1265
|
-
5 -1.6534 2.00000
|
1266
|
-
6 -1.1931 2.00000
|
1267
|
-
7 -0.9964 2.00000
|
1268
|
-
8 2.3472 0.00000
|
1269
|
-
9 5.1523 0.00000
|
1270
|
-
10 7.4863 0.00000
|
1271
|
-
11 9.6653 0.00000
|
1272
|
-
|
1273
|
-
k-point 15 : 0.4000 0.2000 0.4000
|
1274
|
-
band No. band energies occupation
|
1275
|
-
1 -44.6424 2.00000
|
1276
|
-
2 -44.5754 2.00000
|
1277
|
-
3 -44.3066 2.00000
|
1278
|
-
4 -11.5693 2.00000
|
1279
|
-
5 -1.6187 2.00000
|
1280
|
-
6 -1.2972 2.00000
|
1281
|
-
7 -0.6644 2.00000
|
1282
|
-
8 1.7153 0.00000
|
1283
|
-
9 3.7586 0.00000
|
1284
|
-
10 8.1158 0.00000
|
1285
|
-
11 9.8963 0.00000
|
1286
|
-
|
1287
|
-
|
1288
|
-
--------------------------------------------------------------------------------------------------------
|
1289
|
-
|
1290
|
-
|
1291
|
-
soft charge-density along one line, spin component 1
|
1292
|
-
0 1 2 3 4 5 6 7 8 9
|
1293
|
-
x 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
|
1294
|
-
x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1295
|
-
y 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
|
1296
|
-
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1297
|
-
z 10.0253 5.1290 3.0778 0.8111 0.5492 0.0331 0.0258 -0.0192 -0.0053 -0.0031
|
1298
|
-
z -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1299
|
-
z 0.0000 0.0000
|
1300
|
-
total charge-density along one line
|
1301
|
-
x 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
|
1302
|
-
x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
|
1303
|
-
x 0.0000
|
1304
|
-
y 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
|
1305
|
-
y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
|
1306
|
-
y 0.0000
|
1307
|
-
z 14.0000 6.4846 5.9943 1.5402 1.6032 0.2066 0.1323 -0.0168 -0.0194 -0.0040
|
1308
|
-
z 0.0027 0.0003 -0.0010 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
|
1309
|
-
z 0.0000 0.0000
|
1310
|
-
|
1311
|
-
pseudopotential strength for first ion, spin component: 1
|
1312
|
-
-52.567 9.937 0.000 0.000 0.000 0.000 0.000 0.000
|
1313
|
-
9.937 -0.721 0.000 0.000 0.000 0.000 0.000 0.000
|
1314
|
-
0.000 0.000 -0.956 0.000 0.000 0.273 0.000 0.000
|
1315
|
-
0.000 0.000 0.000 -0.972 0.000 0.000 0.272 0.000
|
1316
|
-
0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.273
|
1317
|
-
0.000 0.000 0.273 0.000 0.000 1.755 0.000 0.000
|
1318
|
-
0.000 0.000 0.000 0.272 0.000 0.000 1.757 0.000
|
1319
|
-
0.000 0.000 0.000 0.000 0.273 0.000 0.000 1.755
|
1320
|
-
total augmentation occupancy for first ion, spin component: 1
|
1321
|
-
2.034 0.199 0.000 0.000 0.000 0.000 0.000 0.000
|
1322
|
-
0.199 1.235 0.000 0.000 0.000 0.000 0.000 0.000
|
1323
|
-
0.000 0.000 0.051 -0.010 0.013 -0.008 0.002 -0.002
|
1324
|
-
0.000 0.000 -0.010 0.243 -0.008 0.001 -0.049 0.001
|
1325
|
-
0.000 0.000 0.013 -0.008 0.057 -0.002 0.002 -0.009
|
1326
|
-
0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000
|
1327
|
-
0.000 0.000 0.002 -0.049 0.002 0.000 0.010 0.000
|
1328
|
-
0.000 0.000 -0.002 0.001 -0.009 0.000 0.000 0.001
|
1329
|
-
|
1330
|
-
|
1331
|
-
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
1332
|
-
|
1333
|
-
|
1334
|
-
|
1335
|
-
|
1336
|
-
--------------------------------------------------------------------------------------------------------
|
1337
|
-
|
1338
|
-
|
1339
|
-
CHARGE: VPU time 0.33: CPU time 0.33
|
1340
|
-
FORLOC: VPU time 0.01: CPU time 0.01
|
1341
|
-
FORNL : VPU time 2.12: CPU time 2.12
|
1342
|
-
STRESS: VPU time 6.35: CPU time 6.35
|
1343
|
-
FORHAR: VPU time 0.02: CPU time 0.02
|
1344
|
-
MIXING: VPU time 0.01: CPU time 0.00
|
1345
|
-
|
1346
|
-
|
1347
|
-
--------------------------------------------------------------------------------------------------------
|
1348
|
-
|
1349
|
-
|
1350
|
-
|
1351
|
-
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
1352
|
-
---------------------------------------------------
|
1353
|
-
free energy TOTEN = -15.642518 eV
|
1354
|
-
|
1355
|
-
energy without entropy= -15.642518 energy(sigma->0) = -15.642518
|
1356
|
-
|
1357
|
-
|
1358
|
-
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
|
1359
|
-
Direction X Y Z XY YZ ZX
|
1360
|
-
--------------------------------------------------------------------------------------
|
1361
|
-
Alpha Z 35.67 35.67 35.67
|
1362
|
-
Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00
|
1363
|
-
Hartree 92.72 92.72 7.54 0.00 0.00 0.00
|
1364
|
-
E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00
|
1365
|
-
Local -33.89 -33.89 165.29 0.00 0.00 0.00
|
1366
|
-
n-local -71.02 -71.23 -70.58 0.19 0.44 0.44
|
1367
|
-
augment -25.95 -25.95 -25.85 0.00 0.00 0.00
|
1368
|
-
Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48
|
1369
|
-
-------------------------------------------------------------------------------------
|
1370
|
-
Total -0.46 -0.46 -0.43 0.00 0.00 0.00
|
1371
|
-
in kB -16.26 -16.26 -15.34 0.00 0.00 0.00
|
1372
|
-
external pressure = -15.95 kB Pullay stress = 0.00 kB
|
1373
|
-
|
1374
|
-
|
1375
|
-
VOLUME and BASIS-vectors are now :
|
1376
|
-
-----------------------------------------------------------------------------
|
1377
|
-
energy-cutoff : 400.00
|
1378
|
-
volume of cell : 44.88
|
1379
|
-
direct lattice vectors reciprocal lattice vectors
|
1380
|
-
3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
|
1381
|
-
-1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
|
1382
|
-
0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
|
1383
|
-
|
1384
|
-
length of vectors
|
1385
|
-
3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
|
1386
|
-
|
1387
|
-
|
1388
|
-
FORCES acting on ions
|
1389
|
-
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
1390
|
-
-----------------------------------------------------------------------------------------------
|
1391
|
-
-.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14
|
1392
|
-
0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14
|
1393
|
-
-.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14
|
1394
|
-
-.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13
|
1395
|
-
-----------------------------------------------------------------------------------------------
|
1396
|
-
-.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13
|
1397
|
-
|
1398
|
-
|
1399
|
-
POSITION TOTAL-FORCE (eV/Angst)
|
1400
|
-
-----------------------------------------------------------------------------------
|
1401
|
-
0.00000 0.00000 1.94400 0.000000 0.000000 0.000000
|
1402
|
-
0.00000 2.10791 0.00000 0.000000 0.000000 0.000000
|
1403
|
-
1.82550 1.05395 0.00000 0.000000 0.000000 0.000000
|
1404
|
-
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
|
1405
|
-
-----------------------------------------------------------------------------------
|
1406
|
-
total drift: 0.000000 0.000000 0.000000
|
1407
|
-
|
1408
|
-
|
1409
|
-
--------------------------------------------------------------------------------------------------------
|
1410
|
-
|
1411
|
-
|
1412
|
-
|
1413
|
-
|
1414
|
-
--------------------------------------------------------------------------------------------------------
|
1415
|
-
|
1416
|
-
|
1417
|
-
|
1418
|
-
reached required accuracy - stopping structural energy minimisation
|
1419
|
-
writing wavefunctions
|
1420
|
-
LOOP+: VPU time 87.08: CPU time 87.10
|
1421
|
-
|
1422
|
-
|
1423
|
-
General timing and accounting informations for this job:
|
1424
|
-
========================================================
|
1425
|
-
|
1426
|
-
Total CPU time used (sec): 88.466
|
1427
|
-
User time (sec): 82.753
|
1428
|
-
System time (sec): 5.712
|
1429
|
-
Elapsed time (sec): 88.482
|
1430
|
-
|
1431
|
-
Maximum memory used (kb): 38484.
|
1432
|
-
Average memory used (kb): 0.
|
1433
|
-
|
1434
|
-
Minor page faults: 2000861
|
1435
|
-
Major page faults: 0
|
1436
|
-
Voluntary context switches: 0
|