vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.21 13:38:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.82 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.130 0.127 0.386- 45 1.62 36 1.62 43 1.63 32 1.63
2 0.376 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.088 0.609- 54 1.63 44 1.63 34 1.64 77 1.65
4 0.102 0.394 0.149- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.462- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.228- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.342 0.536- 38 1.64 42 1.64 34 1.66 40 1.67
8 0.131 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.381 0.621 0.306- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.341 0.588 0.619- 38 1.62 98 1.63 50 1.63 93 1.66
11 0.115 0.893 0.146- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.463- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.228- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.539- 50 1.62 56 1.62 54 1.63 58 1.63
15 0.627 0.170 0.387- 74 1.62 76 1.62 67 1.63 63 1.63
16 0.871 0.096 0.308- 45 1.62 74 1.62 84 1.62 64 1.62
17 0.816 0.122 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.598 0.366 0.148- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.602 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.849 0.344 0.229- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.842 0.354 0.536- 71 1.58 73 1.61 69 1.61 65 1.64
22 0.634 0.676 0.385- 90 1.61 92 1.62 79 1.62 83 1.62
23 0.878 0.601 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.808 0.649 0.648- 96 1.63 91 1.63 81 1.66 61 1.67
25 0.606 0.866 0.147- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.592 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.859 0.847 0.226- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.844 0.855 0.545- 89 1.64 81 1.64 87 1.68 85 1.72
29 0.964 0.388 0.652- 97 1.63 69 1.64 61 1.65 46 1.67
30 0.544 0.219 0.645- 77 1.63 94 1.63 95 1.66 75 1.66
31 0.073 0.014 0.103- 99 1.00 11 1.61
32 0.083 0.028 0.438- 12 1.62 1 1.63
33 0.303 0.240 0.268- 2 1.63 6 1.63
34 0.290 0.186 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.107- 100 0.97 4 1.67
36 0.158 0.275 0.415- 1 1.62 5 1.62
37 0.420 0.488 0.268- 9 1.62 6 1.63
38 0.364 0.434 0.594- 10 1.62 7 1.64
39 0.467 0.308 0.184- 6 1.63 18 1.63
40 0.450 0.374 0.480- 19 1.62 7 1.67
41 0.224 0.434 0.194- 6 1.63 4 1.63
42 0.202 0.408 0.513- 5 1.60 7 1.64
43 0.269 0.069 0.356- 1 1.63 2 1.63
44 0.153 0.065 0.640- 108 0.98 3 1.63
45 0.016 0.144 0.336- 16 1.62 1 1.62
46 0.900 0.230 0.659- 17 1.65 29 1.67
47 0.052 0.519 0.110- 101 1.00 4 1.61
48 0.073 0.526 0.431- 5 1.63 8 1.63
49 0.310 0.741 0.268- 9 1.63 13 1.63
50 0.383 0.690 0.566- 14 1.62 10 1.63
51 0.167 0.761 0.106- 102 0.97 11 1.67
52 0.146 0.777 0.412- 12 1.62 8 1.62
53 0.423 0.991 0.268- 2 1.63 13 1.63
54 0.379 0.948 0.591- 3 1.63 14 1.63
55 0.478 0.808 0.185- 13 1.63 25 1.63
56 0.442 0.869 0.483- 14 1.62 26 1.62
57 0.235 0.934 0.192- 13 1.62 11 1.63
58 0.189 0.860 0.520- 14 1.63 12 1.64
59 0.279 0.576 0.358- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.912 0.535 0.680- 29 1.65 24 1.67
62 0.560 0.987 0.104- 103 1.00 25 1.61
63 0.577 0.079 0.441- 26 1.62 15 1.63
64 0.819 0.194 0.256- 16 1.62 20 1.62
65 0.786 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.108- 104 0.97 18 1.67
67 0.661 0.324 0.410- 15 1.63 19 1.63
68 0.881 0.444 0.283- 23 1.62 20 1.62
69 0.931 0.427 0.586- 21 1.61 29 1.64
70 0.977 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.58 5 1.63
72 0.718 0.404 0.194- 20 1.62 18 1.63
73 0.708 0.435 0.514- 21 1.61 19 1.63
74 0.760 0.096 0.360- 15 1.62 16 1.62
75 0.668 0.102 0.650- 17 1.65 30 1.66
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.394 0.157 0.661- 30 1.63 3 1.65
78 0.556 0.488 0.106- 105 1.00 18 1.61
79 0.590 0.578 0.438- 19 1.62 22 1.62
80 0.828 0.695 0.251- 23 1.62 27 1.63
81 0.843 0.718 0.585- 28 1.64 24 1.66
82 0.656 0.735 0.107- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.943 0.281- 16 1.62 27 1.63
85 0.888 0.979 0.594- 17 1.66 28 1.72
86 0.987 0.833 0.183- 27 1.62 11 1.62
87 0.938 0.827 0.486- 12 1.63 28 1.68
88 0.728 0.908 0.191- 27 1.62 25 1.63
89 0.695 0.906 0.519- 28 1.64 26 1.66
90 0.778 0.621 0.360- 22 1.61 23 1.62
91 0.669 0.560 0.637- 113 1.36 24 1.63
92 0.522 0.680 0.334- 22 1.62 9 1.62
93 0.446 0.576 0.674- 113 1.40 10 1.66
94 0.576 0.359 0.681- 113 1.39 30 1.63
95 0.533 0.250 0.575- 107 0.99 30 1.66
96 0.794 0.767 0.697- 109 0.97 24 1.63
97 0.120 0.374 0.676- 110 0.98 29 1.63
98 0.193 0.645 0.641- 111 0.98 10 1.63
99 0.105 0.111 0.107- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.098 0.611 0.110- 47 1.00
102 0.212 0.787 0.071- 51 0.97
103 0.594 0.083 0.108- 62 1.00
104 0.691 0.263 0.072- 66 0.97
105 0.594 0.582 0.108- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.615 0.220 0.554- 95 0.99
108 0.082 0.010 0.622- 44 0.98
109 0.731 0.843 0.691- 96 0.97
110 0.153 0.279 0.680- 97 0.98
111 0.152 0.598 0.674- 98 0.98
112 0.436 0.624 0.738- 114 0.97
113 0.565 0.498 0.667- 91 1.36 94 1.39 93 1.40
114 0.480 0.620 0.775- 112 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129847640 0.126903570 0.385800880
0.375516790 0.120802120 0.306936620
0.301131860 0.088422680 0.609454770
0.102226850 0.394347040 0.149461370
0.095222690 0.378801140 0.462352270
0.353266110 0.367689040 0.228414560
0.346657830 0.341998960 0.535743630
0.130652950 0.628028030 0.381759010
0.381409630 0.621098020 0.306447130
0.340764820 0.587842450 0.618733500
0.115313510 0.892861720 0.146368380
0.090084800 0.872833250 0.463349010
0.361417540 0.868592770 0.228279900
0.348199590 0.839425840 0.539475540
0.626592930 0.170038980 0.386514810
0.871263770 0.095751900 0.307986250
0.816267500 0.122403140 0.617253110
0.598463430 0.365849350 0.148323430
0.601816490 0.421528770 0.460770630
0.848699140 0.344397330 0.229272260
0.842064810 0.353878690 0.536279540
0.633971630 0.675664810 0.384930810
0.877661220 0.601468680 0.304860310
0.808358010 0.648779890 0.648110220
0.605770020 0.866374960 0.147385820
0.591836680 0.921720980 0.463011100
0.858796730 0.847148950 0.226220650
0.843763230 0.855374120 0.544611100
0.964060810 0.388177860 0.652164090
0.544267670 0.218953000 0.645048570
0.073269470 0.014060380 0.103138510
0.083184040 0.027579100 0.438274810
0.303155660 0.239600340 0.268200850
0.289660050 0.186394200 0.552651490
0.156099360 0.267519620 0.107387700
0.157869100 0.275413230 0.414775850
0.419855680 0.488419750 0.267678270
0.363570090 0.434422890 0.593601720
0.466867430 0.307766460 0.183878180
0.450126650 0.373777070 0.480447470
0.224400690 0.434350390 0.194193180
0.201631120 0.407924230 0.512756740
0.269025230 0.069100830 0.356086600
0.153343100 0.065265350 0.640267080
0.015698780 0.143541790 0.335918660
0.899827700 0.229698690 0.658970770
0.052473850 0.519178960 0.109501720
0.072585260 0.525934910 0.431059310
0.310008540 0.740999530 0.268024390
0.383489820 0.690010610 0.566311330
0.167487530 0.761460930 0.106446240
0.145730520 0.777133220 0.411917380
0.423440070 0.991091060 0.268091950
0.378560290 0.947560540 0.590916350
0.478285150 0.808246340 0.185385780
0.441526360 0.869084770 0.483430180
0.235206350 0.933826100 0.191963840
0.188989860 0.859758240 0.519591840
0.278769060 0.576213570 0.358214080
0.030415410 0.641151360 0.326778000
0.911984810 0.535463710 0.679603260
0.559658620 0.986659060 0.104307200
0.577235940 0.079106280 0.441293740
0.819123990 0.193762230 0.256282740
0.786324580 0.203173480 0.557052620
0.652185590 0.235671990 0.108070320
0.660502790 0.323539060 0.410005000
0.880770810 0.443736210 0.283352020
0.931290980 0.426619650 0.585572400
0.976809920 0.328169840 0.185688800
0.948149340 0.325343270 0.486919170
0.717958880 0.404159510 0.194342900
0.708344860 0.434731070 0.514390940
0.760495810 0.096351690 0.359622630
0.667956330 0.102041500 0.650222770
0.509951790 0.184806970 0.337716370
0.394424870 0.156794210 0.661131390
0.555891030 0.487852110 0.105514490
0.589559850 0.577876720 0.437863640
0.827848700 0.694540870 0.251223790
0.843456340 0.717532300 0.584867280
0.656301480 0.734719670 0.107306470
0.650134510 0.829574650 0.410726180
0.891259190 0.943463950 0.281368450
0.887985070 0.978749790 0.593740550
0.986797670 0.833471970 0.182661420
0.938345330 0.827451400 0.485802950
0.728465780 0.908388800 0.191428580
0.695184380 0.905532190 0.519105110
0.777911520 0.620876790 0.359572280
0.668772400 0.559997610 0.637388210
0.521877120 0.680297400 0.334011730
0.446302690 0.575535290 0.674199040
0.576035870 0.359485160 0.680775310
0.533373400 0.249527310 0.575377690
0.793526120 0.767310370 0.696819660
0.119964840 0.373622020 0.676383830
0.192942970 0.644909660 0.640921390
0.104847740 0.110917030 0.107246990
0.201420780 0.296672510 0.072526400
0.097635940 0.610956190 0.109541950
0.211734730 0.786982660 0.070845050
0.594052470 0.082787810 0.108024300
0.690795930 0.262920820 0.071567270
0.594322780 0.582490110 0.108296310
0.696284640 0.760654880 0.070890580
0.614773360 0.219739160 0.553727980
0.082123170 0.009813660 0.622021140
0.731057510 0.843288460 0.690542380
0.152967870 0.279422790 0.680045140
0.151546600 0.598350310 0.673539710
0.435665240 0.624463080 0.738173590
0.565456830 0.497758380 0.666701860
0.479741630 0.620273730 0.775024960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 114
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 30 68 14 1 1
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 10.81 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 3.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.82 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 552.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.51 131.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.028751 1.944058 14.399444 1.058329
Thomas-Fermi vector in A = 2.162764
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 60
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12984764 0.12690357 0.38580088
0.37551679 0.12080212 0.30693662
0.30113186 0.08842268 0.60945477
0.10222685 0.39434704 0.14946137
0.09522269 0.37880114 0.46235227
0.35326611 0.36768904 0.22841456
0.34665783 0.34199896 0.53574363
0.13065295 0.62802803 0.38175901
0.38140963 0.62109802 0.30644713
0.34076482 0.58784245 0.61873350
0.11531351 0.89286172 0.14636838
0.09008480 0.87283325 0.46334901
0.36141754 0.86859277 0.22827990
0.34819959 0.83942584 0.53947554
0.62659293 0.17003898 0.38651481
0.87126377 0.09575190 0.30798625
0.81626750 0.12240314 0.61725311
0.59846343 0.36584935 0.14832343
0.60181649 0.42152877 0.46077063
0.84869914 0.34439733 0.22927226
0.84206481 0.35387869 0.53627954
0.63397163 0.67566481 0.38493081
0.87766122 0.60146868 0.30486031
0.80835801 0.64877989 0.64811022
0.60577002 0.86637496 0.14738582
0.59183668 0.92172098 0.46301110
0.85879673 0.84714895 0.22622065
0.84376323 0.85537412 0.54461110
0.96406081 0.38817786 0.65216409
0.54426767 0.21895300 0.64504857
0.07326947 0.01406038 0.10313851
0.08318404 0.02757910 0.43827481
0.30315566 0.23960034 0.26820085
0.28966005 0.18639420 0.55265149
0.15609936 0.26751962 0.10738770
0.15786910 0.27541323 0.41477585
0.41985568 0.48841975 0.26767827
0.36357009 0.43442289 0.59360172
0.46686743 0.30776646 0.18387818
0.45012665 0.37377707 0.48044747
0.22440069 0.43435039 0.19419318
0.20163112 0.40792423 0.51275674
0.26902523 0.06910083 0.35608660
0.15334310 0.06526535 0.64026708
0.01569878 0.14354179 0.33591866
0.89982770 0.22969869 0.65897077
0.05247385 0.51917896 0.10950172
0.07258526 0.52593491 0.43105931
0.31000854 0.74099953 0.26802439
0.38348982 0.69001061 0.56631133
0.16748753 0.76146093 0.10644624
0.14573052 0.77713322 0.41191738
0.42344007 0.99109106 0.26809195
0.37856029 0.94756054 0.59091635
0.47828515 0.80824634 0.18538578
0.44152636 0.86908477 0.48343018
0.23520635 0.93382610 0.19196384
0.18898986 0.85975824 0.51959184
0.27876906 0.57621357 0.35821408
0.03041541 0.64115136 0.32677800
0.91198481 0.53546371 0.67960326
0.55965862 0.98665906 0.10430720
0.57723594 0.07910628 0.44129374
0.81912399 0.19376223 0.25628274
0.78632458 0.20317348 0.55705262
0.65218559 0.23567199 0.10807032
0.66050279 0.32353906 0.41000500
0.88077081 0.44373621 0.28335202
0.93129098 0.42661965 0.58557240
0.97680992 0.32816984 0.18568880
0.94814934 0.32534327 0.48691917
0.71795888 0.40415951 0.19434290
0.70834486 0.43473107 0.51439094
0.76049581 0.09635169 0.35962263
0.66795633 0.10204150 0.65022277
0.50995179 0.18480697 0.33771637
0.39442487 0.15679421 0.66113139
0.55589103 0.48785211 0.10551449
0.58955985 0.57787672 0.43786364
0.82784870 0.69454087 0.25122379
0.84345634 0.71753230 0.58486728
0.65630148 0.73471967 0.10730647
0.65013451 0.82957465 0.41072618
0.89125919 0.94346395 0.28136845
0.88798507 0.97874979 0.59374055
0.98679767 0.83347197 0.18266142
0.93834533 0.82745140 0.48580295
0.72846578 0.90838880 0.19142858
0.69518438 0.90553219 0.51910511
0.77791152 0.62087679 0.35957228
0.66877240 0.55999761 0.63738821
0.52187712 0.68029740 0.33401173
0.44630269 0.57553529 0.67419904
0.57603587 0.35948516 0.68077531
0.53337340 0.24952731 0.57537769
0.79352612 0.76731037 0.69681966
0.11996484 0.37362202 0.67638383
0.19294297 0.64490966 0.64092139
0.10484774 0.11091703 0.10724699
0.20142078 0.29667251 0.07252640
0.09763594 0.61095619 0.10954195
0.21173473 0.78698266 0.07084505
0.59405247 0.08278781 0.10802430
0.69079593 0.26292082 0.07156727
0.59432278 0.58249011 0.10829631
0.69628464 0.76065488 0.07089058
0.61477336 0.21973916 0.55372798
0.08212317 0.00981366 0.62202114
0.73105751 0.84328846 0.69054238
0.15296787 0.27942279 0.68004514
0.15154660 0.59835031 0.67353971
0.43566524 0.62446308 0.73817359
0.56545683 0.49775838 0.66670186
0.47974163 0.62027373 0.77502496
position of ions in cartesian coordinates (Angst):
1.26527696 1.23658900 9.03841956
3.65915577 1.17713451 7.19081291
2.93432521 0.86161889 14.27811133
0.99613114 3.84264375 3.50153315
0.92788036 3.69115952 10.83184103
3.44233802 3.58287967 5.35122322
3.37794483 3.33254731 12.55123033
1.27312415 6.11970609 8.94372792
3.71657749 6.05217786 7.17934530
3.32052145 5.72812494 14.49549044
1.12365174 8.70033032 3.42907157
0.87781512 8.50516649 10.85519233
3.52176816 8.46384590 5.34806845
3.39296823 8.17963400 12.63866032
6.10572202 1.65691423 9.05514528
8.48987298 0.93303715 7.21540331
7.95397173 1.19273537 14.46080834
5.83161917 3.56495314 3.47487385
5.86429246 4.10751122 10.79478687
8.26999600 3.35591779 5.37131714
8.20534897 3.44830720 12.56378545
6.17762243 6.58389412 9.01803584
8.55221178 5.86090329 7.14216979
7.87689912 6.32191886 15.18371884
5.90281692 8.44223485 3.45290783
5.76704600 8.98154418 10.84727589
8.36839015 8.25489046 5.29982500
8.22189892 8.33503914 12.75897458
9.39411703 3.78252928 15.27869161
5.30351834 2.13354810 15.11199148
0.71396116 0.13700884 2.41629601
0.81057190 0.26873958 10.26776200
2.95404576 2.33474239 6.28332369
2.82254022 1.81628473 12.94734226
1.52108212 2.60679678 2.51584467
1.53832703 2.68371465 9.71723589
4.09120810 4.75931834 6.27108085
3.54274330 4.23315566 13.90671114
4.54930564 2.99897487 4.30783916
4.38617812 3.64220338 11.25576958
2.18663213 4.23244919 4.54949568
1.96475816 3.97494423 12.01270082
2.62146793 0.67334060 8.34228292
1.49422424 0.63596646 14.99997226
0.15297394 1.39871714 7.86979487
8.76820905 2.23825754 15.43815633
0.51132199 5.05904592 2.56537126
0.70729400 5.12487806 10.09871958
3.02082242 7.22053654 6.27918964
3.73684752 6.72368419 13.26736062
1.63205209 7.41991897 2.49378845
1.42004482 7.57263478 9.65026857
4.12613554 9.65750844 6.28077242
3.68881261 9.23333312 13.84379915
4.66056355 7.87581098 4.34315873
4.30237414 8.46864011 11.32564756
2.29192594 9.09950034 4.49726742
1.84157767 8.37775941 12.17283136
2.71641493 5.61480941 8.39212484
0.29637749 6.24758402 7.65565042
8.88667182 5.21772974 15.92152770
5.45349268 9.61432161 2.44367570
5.62477171 0.77083691 10.33848853
7.98180628 1.88808117 6.00411002
7.66219833 1.97978740 13.05045052
6.35510509 2.29646329 2.53183687
6.43615055 3.15266813 9.60546594
8.58251262 4.32390763 6.63828045
9.07479732 4.15711839 13.71860280
9.51834844 3.19779194 4.35025779
9.23907058 3.17024893 11.40738650
6.99602107 3.93825960 4.55300327
6.90233899 4.23615866 12.05098634
7.41051453 0.93888170 8.42512390
6.50878023 0.99432503 15.23321098
4.96913343 1.80081825 7.91191105
3.84340215 1.52785296 15.48877464
5.41678008 4.75378707 2.47195971
5.74485984 5.63101568 10.25812924
8.06682264 6.76782849 5.88559056
8.21890848 6.99186434 13.70208348
6.39521164 7.15934357 2.51394164
6.33511871 8.08364085 9.62236151
8.68471475 9.19341464 6.59181001
8.65281068 9.53725115 13.90996361
9.61567227 8.12161759 4.27933330
9.14353717 8.06295123 11.38123606
7.09840367 8.85163115 4.48472752
6.77409906 8.82379543 12.16142840
7.58021878 6.05002212 8.42394431
6.51673227 5.45679591 14.93252702
5.08533766 6.62903556 7.82511993
4.34891623 5.60820004 15.79491937
5.61307785 3.50293843 15.94898611
5.19736109 2.43147396 13.47976440
7.73237244 7.47691778 16.32486801
1.16897579 3.64069252 15.84610393
1.88009804 6.28420610 15.01530123
1.02166993 1.08081103 2.51254816
1.96270853 2.89087187 1.69912529
0.95139584 5.95335262 2.56631375
2.06321096 7.66861087 1.65973516
5.78863736 0.80671091 2.53075873
6.73133660 2.56198460 1.67665510
5.79127135 5.67597003 2.53713130
6.78482034 7.41206456 1.66080182
5.99054835 2.14120869 12.97256192
0.80023445 0.09562744 14.57251222
7.12365832 8.21727261 16.17780591
1.49056787 2.72278508 15.93187993
1.47671857 5.83051689 15.77947279
4.24526151 6.08496808 17.29369465
5.50999230 4.85031694 15.61927783
4.67475596 6.04414571 18.15703675
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 434981. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11805. kBytes
fftplans : 26030. kBytes
grid : 70471. kBytes
one-center: 350. kBytes
wavefun : 296325. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 552.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1354 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) : 0.4204566E+04 (-0.2353168E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -79113.08822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.48794031
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00256810
eigenvalues EBANDS = -1959.92505865
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4204.56552175 eV
energy without entropy = 4204.56295365 energy(sigma->0) = 4204.56466572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4615020E+04 (-0.4527250E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -79113.08822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.48794031
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02727974
eigenvalues EBANDS = -6574.97024231
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45495027 eV
energy without entropy = -410.48223000 energy(sigma->0) = -410.46404351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.5123531E+03 (-0.5100861E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -79113.08822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.48794031
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13326179
eigenvalues EBANDS = -7087.42927575
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.80800166 eV
energy without entropy = -922.94126345 energy(sigma->0) = -922.85242226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.1222187E+02 (-0.1218316E+02)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -79113.08822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.48794031
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.14008120
eigenvalues EBANDS = -7099.65796834
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.02987484 eV
energy without entropy = -935.16995604 energy(sigma->0) = -935.07656857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.3798296E+00 (-0.3793376E+00)
number of electron 551.9999905 magnetization
augmentation part 51.7697713 magnetization
Broyden mixing:
rms(total) = 0.80120E+01 rms(broyden)= 0.80065E+01
rms(prec ) = 0.83191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -79113.08822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.48794031
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13909951
eigenvalues EBANDS = -7100.03681627
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.40970447 eV
energy without entropy = -935.54880397 energy(sigma->0) = -935.45607097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) : 0.1048567E+03 (-0.4561282E+02)
number of electron 551.9999932 magnetization
augmentation part 42.3471543 magnetization
Broyden mixing:
rms(total) = 0.36931E+01 rms(broyden)= 0.36908E+01
rms(prec ) = 0.37253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80387.45494159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.57104774
PAW double counting = 45262.63996150 -44884.00978008
entropy T*S EENTRO = 0.05450779
eigenvalues EBANDS = -5779.32380505
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.55301719 eV
energy without entropy = -830.60752498 energy(sigma->0) = -830.57118646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) : 0.4116121E+00 (-0.1434612E+01)
number of electron 551.9999934 magnetization
augmentation part 41.6867240 magnetization
Broyden mixing:
rms(total) = 0.14557E+01 rms(broyden)= 0.14555E+01
rms(prec ) = 0.14830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2500 1.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80591.96622896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.47264884
PAW double counting = 64367.26187939 -63988.24655454
entropy T*S EENTRO = 0.05723979
eigenvalues EBANDS = -5585.69038213
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.14140513 eV
energy without entropy = -830.19864491 energy(sigma->0) = -830.16048506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) : 0.2890220E+00 (-0.1413237E+00)
number of electron 551.9999932 magnetization
augmentation part 41.9001588 magnetization
Broyden mixing:
rms(total) = 0.57649E+00 rms(broyden)= 0.57638E+00
rms(prec ) = 0.59508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
1.0853 1.0853 2.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80689.49416008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.43288409
PAW double counting = 74625.44870399 -74246.45124765
entropy T*S EENTRO = 0.07317372
eigenvalues EBANDS = -5491.83172968
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.85238312 eV
energy without entropy = -829.92555683 energy(sigma->0) = -829.87677436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1170906E-01 (-0.1679613E+00)
number of electron 551.9999934 magnetization
augmentation part 41.8132164 magnetization
Broyden mixing:
rms(total) = 0.16158E+00 rms(broyden)= 0.16127E+00
rms(prec ) = 0.17455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
2.4960 1.1216 1.1216 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80802.22080334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.53874750
PAW double counting = 81239.12090161 -80860.63340187
entropy T*S EENTRO = 0.05164195
eigenvalues EBANDS = -5383.69117051
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.86409218 eV
energy without entropy = -829.91573413 energy(sigma->0) = -829.88130616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) : 0.3360494E-01 (-0.1975675E-01)
number of electron 551.9999933 magnetization
augmentation part 41.7910042 magnetization
Broyden mixing:
rms(total) = 0.10313E+00 rms(broyden)= 0.10299E+00
rms(prec ) = 0.11301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.5336 1.1864 1.1222 0.7741 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80823.56143304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.33703452
PAW double counting = 81690.56828156 -81312.08526691
entropy T*S EENTRO = 0.05692526
eigenvalues EBANDS = -5363.11602112
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.83048724 eV
energy without entropy = -829.88741250 energy(sigma->0) = -829.84946233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.3809788E-02 (-0.1599399E-01)
number of electron 551.9999932 magnetization
augmentation part 41.7878003 magnetization
Broyden mixing:
rms(total) = 0.83983E-01 rms(broyden)= 0.83709E-01
rms(prec ) = 0.96795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.5385 1.4194 1.0382 0.9014 0.9014 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80835.33958636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.52636283
PAW double counting = 81555.21931654 -81176.68722253
entropy T*S EENTRO = 0.06636092
eigenvalues EBANDS = -5351.58190134
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.82667745 eV
energy without entropy = -829.89303837 energy(sigma->0) = -829.84879776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) : 0.7459787E-02 (-0.1064560E-01)
number of electron 551.9999933 magnetization
augmentation part 41.7912355 magnetization
Broyden mixing:
rms(total) = 0.57757E-01 rms(broyden)= 0.57380E-01
rms(prec ) = 0.68003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.5520 1.4807 1.0385 0.9181 0.9181 0.6181 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80841.22475054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.61859533
PAW double counting = 81351.05244625 -80972.47142716
entropy T*S EENTRO = 0.07634761
eigenvalues EBANDS = -5345.84042165
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.81921767 eV
energy without entropy = -829.89556528 energy(sigma->0) = -829.84466687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) : 0.1182079E-02 (-0.4627375E-02)
number of electron 551.9999932 magnetization
augmentation part 41.7913249 magnetization
Broyden mixing:
rms(total) = 0.38474E-01 rms(broyden)= 0.38224E-01
rms(prec ) = 0.45599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.5518 1.6702 0.9541 0.9541 0.9696 0.9696 0.4403 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80847.46644436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.67933780
PAW double counting = 81266.88574186 -80888.28321729
entropy T*S EENTRO = 0.07506278
eigenvalues EBANDS = -5339.67850886
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.81803559 eV
energy without entropy = -829.89309837 energy(sigma->0) = -829.84305651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) : 0.4064450E-03 (-0.7026212E-03)
number of electron 551.9999932 magnetization
augmentation part 41.7911852 magnetization
Broyden mixing:
rms(total) = 0.19747E-01 rms(broyden)= 0.19728E-01
rms(prec ) = 0.27270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.5222 2.2615 1.0619 1.0619 1.0600 1.0600 0.8460 0.4608 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80853.77044110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.74358106
PAW double counting = 81154.94156254 -80776.31290824
entropy T*S EENTRO = 0.07666443
eigenvalues EBANDS = -5333.46608033
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.81762914 eV
energy without entropy = -829.89429357 energy(sigma->0) = -829.84318395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.2403443E-02 (-0.7107605E-03)
number of electron 551.9999933 magnetization
augmentation part 41.7908101 magnetization
Broyden mixing:
rms(total) = 0.13771E-01 rms(broyden)= 0.13725E-01
rms(prec ) = 0.19377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.5379 2.4402 1.0005 1.0005 1.1282 1.1282 0.9113 0.5219 0.5219 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80866.67796121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.84288596
PAW double counting = 80996.15222213 -80617.48069302
entropy T*S EENTRO = 0.07898472
eigenvalues EBANDS = -5320.70546366
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.82003259 eV
energy without entropy = -829.89901731 energy(sigma->0) = -829.84636083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.1256256E-02 (-0.4614025E-03)
number of electron 551.9999932 magnetization
augmentation part 41.7912149 magnetization
Broyden mixing:
rms(total) = 0.11120E-01 rms(broyden)= 0.11061E-01
rms(prec ) = 0.15846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.5350 2.5350 1.0844 1.0844 1.1191 1.1191 0.8292 0.8292 0.3159 0.4393
0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80870.87320271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.86573085
PAW double counting = 80980.55166140 -80601.87192818
entropy T*S EENTRO = 0.08043825
eigenvalues EBANDS = -5316.54398094
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.82128884 eV
energy without entropy = -829.90172709 energy(sigma->0) = -829.84810159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.1408690E-02 (-0.1073270E-03)
number of electron 551.9999932 magnetization
augmentation part 41.7913821 magnetization
Broyden mixing:
rms(total) = 0.71459E-02 rms(broyden)= 0.71309E-02
rms(prec ) = 0.11754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.2113 2.5803 1.4911 1.2746 1.2746 1.0756 0.8642 0.8642 0.8873 0.3155
0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80874.82720166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.88149492
PAW double counting = 80980.83898448 -80602.15431941
entropy T*S EENTRO = 0.08150078
eigenvalues EBANDS = -5312.61314913
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.82269753 eV
energy without entropy = -829.90419831 energy(sigma->0) = -829.84986446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.4399445E-02 (-0.1681935E-03)
number of electron 551.9999932 magnetization
augmentation part 41.7909765 magnetization
Broyden mixing:
rms(total) = 0.56006E-02 rms(broyden)= 0.55823E-02
rms(prec ) = 0.76876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
3.5675 2.5794 1.9598 1.1631 1.1631 0.9857 0.9857 0.8669 0.8669 0.6624
0.3155 0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49301.96736055
-Hartree energ DENC = -80886.22970543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.92779609
PAW double counting = 80985.67653092 -80606.98067824
entropy T*S EENTRO = 0.08525165
eigenvalues EBANDS = -5301.27628446
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.82709698 eV
energy without entropy = -829.91234862 energy(sigma->0) = -829.85551419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------