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 2025.09.24 00:01:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 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
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.334 0.100 0.613- 55 1.61 78 1.63 35 1.63 45 1.64
4 0.101 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.347 0.355 0.536- 43 1.60 39 1.62 35 1.63 41 1.65
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.307- 92 1.62 38 1.62 50 1.63 60 1.63
10 0.301 0.596 0.613- 96 1.62 39 1.63 51 1.64 100 1.79
11 0.114 0.894 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.846 0.540- 51 1.61 57 1.62 59 1.63 55 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.816 0.118 0.616- 66 1.64 76 1.65 86 1.65 47 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 74 1.62 68 1.63
20 0.847 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.347 0.536- 72 1.58 70 1.61 74 1.61 66 1.63
22 0.632 0.677 0.385- 91 1.61 92 1.62 80 1.62 84 1.62
23 0.876 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.810 0.660 0.654- 94 1.65 82 1.68 62 1.68 99 1.80
25 0.604 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.854 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.960 0.385 0.650- 95 1.63 70 1.63 62 1.64 47 1.66
30 0.574 0.219 0.670- 93 1.63 78 1.63 76 1.69 101 1.85
31 0.573 0.523 0.726- 97 1.66 99 1.83 101 1.92
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.361 0.195 0.556- 7 1.63 3 1.63
36 0.154 0.269 0.108- 103 0.97 4 1.67
37 0.156 0.277 0.415- 1 1.62 5 1.62
38 0.418 0.490 0.268- 9 1.62 6 1.63
39 0.361 0.447 0.593- 7 1.62 10 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.65
42 0.223 0.436 0.194- 6 1.63 4 1.63
43 0.194 0.390 0.516- 5 1.59 7 1.60
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.175 0.104 0.635- 111 0.98 3 1.64
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.902 0.226 0.657- 17 1.66 29 1.66
48 0.051 0.521 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.376 0.697 0.566- 14 1.61 10 1.64
52 0.166 0.763 0.107- 105 0.97 11 1.67
53 0.144 0.779 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.382 0.949 0.593- 3 1.61 14 1.64
56 0.477 0.810 0.186- 13 1.63 25 1.63
57 0.440 0.870 0.484- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.189 0.873 0.519- 14 1.63 12 1.63
60 0.277 0.578 0.358- 8 1.63 9 1.63
61 0.029 0.643 0.327- 23 1.62 8 1.62
62 0.900 0.527 0.680- 29 1.64 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.782 0.196 0.556- 21 1.63 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.284- 23 1.62 20 1.62
70 0.923 0.425 0.585- 21 1.61 29 1.63
71 0.975 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.716 0.406 0.194- 20 1.62 18 1.63
74 0.703 0.432 0.515- 21 1.61 19 1.62
75 0.759 0.098 0.360- 15 1.62 16 1.62
76 0.680 0.087 0.656- 17 1.65 30 1.69
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.420 0.154 0.668- 3 1.63 30 1.63
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.836 0.719 0.588- 28 1.65 24 1.68
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.945 0.282- 16 1.62 27 1.63
86 0.893 0.977 0.593- 17 1.65 28 1.71
87 0.985 0.835 0.183- 27 1.62 11 1.62
88 0.937 0.829 0.486- 12 1.63 28 1.68
89 0.727 0.910 0.192- 27 1.62 25 1.63
90 0.694 0.904 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.520 0.682 0.334- 22 1.62 9 1.62
93 0.602 0.329 0.619- 110 0.99 30 1.63
94 0.854 0.777 0.701- 112 0.97 24 1.65
95 0.118 0.374 0.672- 113 0.99 29 1.63
96 0.144 0.636 0.598- 114 1.03 10 1.62
97 0.653 0.593 0.781- 115 0.98 31 1.66
98 0.401 0.619 0.828- 116 0.99
99 0.633 0.613 0.662- 118 1.09 121 1.09 24 1.80 31 1.83
100 0.336 0.619 0.688- 119 1.08 122 1.10 10 1.79
101 0.601 0.329 0.734- 120 1.09 123 1.11 30 1.85 31 1.92
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.584 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.606 0.291 0.580- 93 0.99
111 0.106 0.044 0.617- 45 0.98
112 0.818 0.869 0.696- 94 0.97
113 0.150 0.278 0.668- 95 0.99
114 0.074 0.589 0.624- 96 1.03
115 0.737 0.645 0.772- 97 0.98
116 0.474 0.663 0.806- 98 0.99
117 0.269 0.727 0.776-
118 0.597 0.551 0.626- 99 1.09
119 0.351 0.722 0.703- 100 1.08
120 0.536 0.295 0.769- 101 1.09
121 0.576 0.710 0.661- 99 1.09
122 0.293 0.542 0.717- 100 1.10
123 0.708 0.318 0.748- 101 1.11
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)
0.128195500 0.128281590 0.385950510
0.373864650 0.122180140 0.307086250
0.333945620 0.100058710 0.612510130
0.100574710 0.395725060 0.149611000
0.093570550 0.380179160 0.462501900
0.351613970 0.369067060 0.228564190
0.347318530 0.354941230 0.536286290
0.129000810 0.629406050 0.381908640
0.379757490 0.622476040 0.306596760
0.300866980 0.596440950 0.613103730
0.113661370 0.894239740 0.146518010
0.088432660 0.874211270 0.463498640
0.359765400 0.869970790 0.228429530
0.346321310 0.845842670 0.539973470
0.624940790 0.171417000 0.386664440
0.869611630 0.097129920 0.308135880
0.815731990 0.118023340 0.615855990
0.596811290 0.367227370 0.148473060
0.600164350 0.422906790 0.460920260
0.847047000 0.345775350 0.229421890
0.836797600 0.346819270 0.535879470
0.632319490 0.677042830 0.385080440
0.876009080 0.602846700 0.305009940
0.810429780 0.660447110 0.653853580
0.604117880 0.867752980 0.147535450
0.590184540 0.923099000 0.463160730
0.857144590 0.848526970 0.226370280
0.842368560 0.854369690 0.545104700
0.959521370 0.385429490 0.650495510
0.574399750 0.219433680 0.670458570
0.573007370 0.523139650 0.725672720
0.071617330 0.015438400 0.103288140
0.081531900 0.028957120 0.438424440
0.301503520 0.240978360 0.268350480
0.361354450 0.195320300 0.556216290
0.154447220 0.268897640 0.107537330
0.156216960 0.276791250 0.414925480
0.418203540 0.489797770 0.267827900
0.361237850 0.447373070 0.593247720
0.465215290 0.309144480 0.184027810
0.448474510 0.375155090 0.480597100
0.222748550 0.435728410 0.194342810
0.193930260 0.389640590 0.515955280
0.267373090 0.070478850 0.356236230
0.174708560 0.103837790 0.634882110
0.014046640 0.144919810 0.336068290
0.901608300 0.226070610 0.657030640
0.050821710 0.520556980 0.109651350
0.070933120 0.527312930 0.431208940
0.308356400 0.742377550 0.268174020
0.376215310 0.696625750 0.566343670
0.165835390 0.762838950 0.106595870
0.144078380 0.778511240 0.412067010
0.421787930 0.992469080 0.268241580
0.382068490 0.948505110 0.593226640
0.476633010 0.809624360 0.185535410
0.439874220 0.870462790 0.483579810
0.233554210 0.935204120 0.192113470
0.188641550 0.872704010 0.519455450
0.277116920 0.577591590 0.358363710
0.028763270 0.642529380 0.326927630
0.899903090 0.526655820 0.679755340
0.558006480 0.988037080 0.104456830
0.575583800 0.080484300 0.441443370
0.817471850 0.195140250 0.256432370
0.781612230 0.195672410 0.555541990
0.650533450 0.237050010 0.108219950
0.658850650 0.324917080 0.410154630
0.879118670 0.445114230 0.283501650
0.922798400 0.425402890 0.584691830
0.975157780 0.329547860 0.185838430
0.946497200 0.326721290 0.487068800
0.716306740 0.405537530 0.194492530
0.703476300 0.431763130 0.515231680
0.758843670 0.097729710 0.359772260
0.679886800 0.086576080 0.655674040
0.508299650 0.186184990 0.337866000
0.419959950 0.154337600 0.667921930
0.554238890 0.489230130 0.105664120
0.587907710 0.579254740 0.438013270
0.826196560 0.695918890 0.251373420
0.836278550 0.719466500 0.587542090
0.654649340 0.736097690 0.107456100
0.648482370 0.830952670 0.410875810
0.889607050 0.944841970 0.281518080
0.892622120 0.977457760 0.592646840
0.985145530 0.834849990 0.182811050
0.936693190 0.828829420 0.485952580
0.726813640 0.909766820 0.191578210
0.693978220 0.904358810 0.519084530
0.776259380 0.622254810 0.359721910
0.520224980 0.681675420 0.334161360
0.601522330 0.328879320 0.619217110
0.854403800 0.777340930 0.701444740
0.117824020 0.374015470 0.671986810
0.143786760 0.636320180 0.597583560
0.652730530 0.593366290 0.781206820
0.401039000 0.618586500 0.828482830
0.632662650 0.612888170 0.661781270
0.335708620 0.619453180 0.687698510
0.600614130 0.329259380 0.733796600
0.103195600 0.112295050 0.107396620
0.199768640 0.298050530 0.072676030
0.095983800 0.612334210 0.109691580
0.210082590 0.788360680 0.070994680
0.592400330 0.084165830 0.108173930
0.689143790 0.264298840 0.071716900
0.592670640 0.583868130 0.108445940
0.694632500 0.762032900 0.071040210
0.605551020 0.290612650 0.580075590
0.106180170 0.044435870 0.617181630
0.818067680 0.869014420 0.695573780
0.149917740 0.278292560 0.668362940
0.074128990 0.588711750 0.623787990
0.736693010 0.644794440 0.772415160
0.474256960 0.663258480 0.805890950
0.268502050 0.727115600 0.775700980
0.597448910 0.551395730 0.625973270
0.351430670 0.722305410 0.703293780
0.536266280 0.295303050 0.769350000
0.575914680 0.709596310 0.660587410
0.292655750 0.542099600 0.717164490
0.708330220 0.318221690 0.748149600
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
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
----------------------------------------------------------------------------------------
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= 344
number of dos NEDOS = 301 number of ions NIONS = 123
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 = 31 67 3 22
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 = 644.9 eV augmentation charge cutoff
NELM = 60; 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
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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.73E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.09 122.05
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 64
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)
0.12819550 0.12828159 0.38595051
0.37386465 0.12218014 0.30708625
0.33394562 0.10005871 0.61251013
0.10057471 0.39572506 0.14961100
0.09357055 0.38017916 0.46250190
0.35161397 0.36906706 0.22856419
0.34731853 0.35494123 0.53628629
0.12900081 0.62940605 0.38190864
0.37975749 0.62247604 0.30659676
0.30086698 0.59644095 0.61310373
0.11366137 0.89423974 0.14651801
0.08843266 0.87421127 0.46349864
0.35976540 0.86997079 0.22842953
0.34632131 0.84584267 0.53997347
0.62494079 0.17141700 0.38666444
0.86961163 0.09712992 0.30813588
0.81573199 0.11802334 0.61585599
0.59681129 0.36722737 0.14847306
0.60016435 0.42290679 0.46092026
0.84704700 0.34577535 0.22942189
0.83679760 0.34681927 0.53587947
0.63231949 0.67704283 0.38508044
0.87600908 0.60284670 0.30500994
0.81042978 0.66044711 0.65385358
0.60411788 0.86775298 0.14753545
0.59018454 0.92309900 0.46316073
0.85714459 0.84852697 0.22637028
0.84236856 0.85436969 0.54510470
0.95952137 0.38542949 0.65049551
0.57439975 0.21943368 0.67045857
0.57300737 0.52313965 0.72567272
0.07161733 0.01543840 0.10328814
0.08153190 0.02895712 0.43842444
0.30150352 0.24097836 0.26835048
0.36135445 0.19532030 0.55621629
0.15444722 0.26889764 0.10753733
0.15621696 0.27679125 0.41492548
0.41820354 0.48979777 0.26782790
0.36123785 0.44737307 0.59324772
0.46521529 0.30914448 0.18402781
0.44847451 0.37515509 0.48059710
0.22274855 0.43572841 0.19434281
0.19393026 0.38964059 0.51595528
0.26737309 0.07047885 0.35623623
0.17470856 0.10383779 0.63488211
0.01404664 0.14491981 0.33606829
0.90160830 0.22607061 0.65703064
0.05082171 0.52055698 0.10965135
0.07093312 0.52731293 0.43120894
0.30835640 0.74237755 0.26817402
0.37621531 0.69662575 0.56634367
0.16583539 0.76283895 0.10659587
0.14407838 0.77851124 0.41206701
0.42178793 0.99246908 0.26824158
0.38206849 0.94850511 0.59322664
0.47663301 0.80962436 0.18553541
0.43987422 0.87046279 0.48357981
0.23355421 0.93520412 0.19211347
0.18864155 0.87270401 0.51945545
0.27711692 0.57759159 0.35836371
0.02876327 0.64252938 0.32692763
0.89990309 0.52665582 0.67975534
0.55800648 0.98803708 0.10445683
0.57558380 0.08048430 0.44144337
0.81747185 0.19514025 0.25643237
0.78161223 0.19567241 0.55554199
0.65053345 0.23705001 0.10821995
0.65885065 0.32491708 0.41015463
0.87911867 0.44511423 0.28350165
0.92279840 0.42540289 0.58469183
0.97515778 0.32954786 0.18583843
0.94649720 0.32672129 0.48706880
0.71630674 0.40553753 0.19449253
0.70347630 0.43176313 0.51523168
0.75884367 0.09772971 0.35977226
0.67988680 0.08657608 0.65567404
0.50829965 0.18618499 0.33786600
0.41995995 0.15433760 0.66792193
0.55423889 0.48923013 0.10566412
0.58790771 0.57925474 0.43801327
0.82619656 0.69591889 0.25137342
0.83627855 0.71946650 0.58754209
0.65464934 0.73609769 0.10745610
0.64848237 0.83095267 0.41087581
0.88960705 0.94484197 0.28151808
0.89262212 0.97745776 0.59264684
0.98514553 0.83484999 0.18281105
0.93669319 0.82882942 0.48595258
0.72681364 0.90976682 0.19157821
0.69397822 0.90435881 0.51908453
0.77625938 0.62225481 0.35972191
0.52022498 0.68167542 0.33416136
0.60152233 0.32887932 0.61921711
0.85440380 0.77734093 0.70144474
0.11782402 0.37401547 0.67198681
0.14378676 0.63632018 0.59758356
0.65273053 0.59336629 0.78120682
0.40103900 0.61858650 0.82848283
0.63266265 0.61288817 0.66178127
0.33570862 0.61945318 0.68769851
0.60061413 0.32925938 0.73379660
0.10319560 0.11229505 0.10739662
0.19976864 0.29805053 0.07267603
0.09598380 0.61233421 0.10969158
0.21008259 0.78836068 0.07099468
0.59240033 0.08416583 0.10817393
0.68914379 0.26429884 0.07171690
0.59267064 0.58386813 0.10844594
0.69463250 0.76203290 0.07104021
0.60555102 0.29061265 0.58007559
0.10618017 0.04443587 0.61718163
0.81806768 0.86901442 0.69557378
0.14991774 0.27829256 0.66836294
0.07412899 0.58871175 0.62378799
0.73669301 0.64479444 0.77241516
0.47425696 0.66325848 0.80589095
0.26850205 0.72711560 0.77570098
0.59744891 0.55139573 0.62597327
0.35143067 0.72230541 0.70329378
0.53626628 0.29530305 0.76935000
0.57591468 0.70959631 0.66058741
0.29265575 0.54209960 0.71716449
0.70833022 0.31822169 0.74814960
position of ions in cartesian coordinates (Angst):
1.24917797 1.25001686 9.04192504
3.64305679 1.19056238 7.19431840
3.25407298 0.97500409 14.34969132
0.98003216 3.85607162 3.50503863
0.91178138 3.70458739 10.83534651
3.42623904 3.59630753 5.35472870
3.38438290 3.45866093 12.56394359
1.25702517 6.13313396 8.94723341
3.70047850 6.06560573 7.18285078
2.93174413 5.81191148 14.36359799
1.10755276 8.71375818 3.43257705
0.86171614 8.51859436 10.85869782
3.50566918 8.47727377 5.35157393
3.37466567 8.24216165 12.65032566
6.08962304 1.67034210 9.05865077
8.47377400 0.94646502 7.21890879
7.94875354 1.15005719 14.42807706
5.81552019 3.57838101 3.47837934
5.84819348 4.12093909 10.79829236
8.25389702 3.36934566 5.37482262
8.15402359 3.37951795 12.55441274
6.16152345 6.59732199 9.02154132
8.53611280 5.87433116 7.14567527
7.89708711 6.43560798 15.31827244
5.88671794 8.45566272 3.45641331
5.75094702 8.99497205 10.85078137
8.35229117 8.26831832 5.30333048
8.20830881 8.32525166 12.77053848
9.34988328 3.75574829 15.23960065
5.59713497 2.13823200 15.70728883
5.58356718 5.09764015 17.00082827
0.69786218 0.15043671 2.41980149
0.79447292 0.28216744 10.27126748
2.93794678 2.34817025 6.28682917
3.52115339 1.90326351 13.03085725
1.50498313 2.62022465 2.51935016
1.52222805 2.69714251 9.72074137
4.07510912 4.77274621 6.27458634
3.52001721 4.35934635 13.89841774
4.53320665 3.01240274 4.31134464
4.37007914 3.65563125 11.25927507
2.17053315 4.24587706 4.55300116
1.88971851 3.79678259 12.08763519
2.60536895 0.68676847 8.34578840
1.70241612 1.01182865 14.87381491
0.13687496 1.41214500 7.87330036
8.78555979 2.20290437 15.39270358
0.49522301 5.07247379 2.56887674
0.69119502 5.13830593 10.10222506
3.00472344 7.23396441 6.28269512
3.66596237 6.78814423 13.26811827
1.61595311 7.43334684 2.49729393
1.40394584 7.58606265 9.65377405
4.11003656 9.67093631 6.28427790
3.72299763 9.24253731 13.89792389
4.64446457 7.88923884 4.34666421
4.28627516 8.48206797 11.32915304
2.27582696 9.11292821 4.50077290
1.83818363 8.50390714 12.16963606
2.70031595 5.62823728 8.39563032
0.28027851 6.26101189 7.65915590
8.76894368 5.13190284 15.92509058
5.43739370 9.62774948 2.44718119
5.60867273 0.78426477 10.34199401
7.96570730 1.90150904 6.00761551
7.61627969 1.90669458 13.01505997
6.33900611 2.30989115 2.53534236
6.42005157 3.16609600 9.60897142
8.56641364 4.33733549 6.64178594
8.99204291 4.14526189 13.69797309
9.50224946 3.21121980 4.35376327
9.22297160 3.18367680 11.41089198
6.97992209 3.95168746 4.55650876
6.85489818 4.20723810 12.07068292
7.39441555 0.95230957 8.42862938
6.62503454 0.84362503 15.36092159
4.95303445 1.81424612 7.91541653
4.09222414 1.50391496 15.64786124
5.40068110 4.76721494 2.47546519
5.72876086 5.64444355 10.26163473
8.05072366 6.78125636 5.88909604
8.14896580 7.01071181 13.76474807
6.37911266 7.17277144 2.51744712
6.31901973 8.09706872 9.62586700
8.66861577 9.20684251 6.59531549
8.69799558 9.52466120 13.88434052
9.59957329 8.13504545 4.28283878
9.12743819 8.07637909 11.38474154
7.08230469 8.86505902 4.48823300
6.76234585 8.81236164 12.16094626
7.56411980 6.06344999 8.42744980
5.06923868 6.64246343 7.82862541
5.86142607 3.20470534 14.50682030
8.32558404 7.57465877 16.43322291
1.14811495 3.64452642 15.74309195
1.40110420 6.20050746 13.99999642
6.36041516 5.78195101 18.30186339
3.90785235 6.02770480 19.40943063
6.16486731 5.97217845 15.50399982
3.27125222 6.03615001 16.11118063
5.85257628 3.20840876 17.19115193
1.00557095 1.09423890 2.51605365
1.94660955 2.90429974 1.70263077
0.93529686 5.96678049 2.56981923
2.04711198 7.68203874 1.66324064
5.77253838 0.82013878 2.53426422
6.71523762 2.57541247 1.68016058
5.77517237 5.68939790 2.54063678
6.76872136 7.42549243 1.66430731
5.90068292 2.83182266 13.58982530
1.03465355 0.43299734 14.45913373
7.97151326 8.46795459 16.29567993
1.46084643 2.71177176 15.65819308
0.72233660 5.73659568 14.61390542
7.17857243 6.28308336 18.09589520
4.62131158 6.46300287 18.88015529
2.61636990 7.08524708 18.17287434
5.82173336 5.37297644 14.66510146
3.42445291 7.03837505 16.47654162
5.22555024 2.87752742 18.02408561
5.61189693 6.91453352 15.47603045
2.85173128 5.28239197 16.80150018
6.90219633 3.10085398 17.52740942
--------------------------------------------------------------------------------------------------------
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 341570. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12420. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. 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 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 1040 (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 : 2912
total energy-change (2. order) : 0.4096759E+04 (-0.2367017E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -72180.33170244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.18921186
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.00067549
eigenvalues EBANDS = -1904.10284421
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4096.75921409 eV
energy without entropy = 4096.75853860 energy(sigma->0) = 4096.75898893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.4554337E+04 (-0.4448266E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -72180.33170244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.18921186
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01375742
eigenvalues EBANDS = -6458.45256693
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.57742671 eV
energy without entropy = -457.59118413 energy(sigma->0) = -457.58201251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.5054398E+03 (-0.5027580E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -72180.33170244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.18921186
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01168464
eigenvalues EBANDS = -6963.89031265
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.01724520 eV
energy without entropy = -963.02892984 energy(sigma->0) = -963.02114008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1225181E+02 (-0.1220946E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -72180.33170244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.18921186
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01162801
eigenvalues EBANDS = -6976.14206588
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -975.26905507 eV
energy without entropy = -975.28068308 energy(sigma->0) = -975.27293107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.4047994E+00 (-0.4042355E+00)
number of electron 559.9999590 magnetization
augmentation part 49.9214123 magnetization
Broyden mixing:
rms(total) = 0.81148E+01 rms(broyden)= 0.81094E+01
rms(prec ) = 0.84425E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -72180.33170244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1685.18921186
PAW double counting = 26323.16748245 -25900.19020917
entropy T*S EENTRO = 0.01162615
eigenvalues EBANDS = -6976.54686342
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -975.67385447 eV
energy without entropy = -975.68548061 energy(sigma->0) = -975.67772985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1103123E+03 (-0.4726249E+02)
number of electron 559.9999677 magnetization
augmentation part 40.2347362 magnetization
Broyden mixing:
rms(total) = 0.38988E+01 rms(broyden)= 0.38958E+01
rms(prec ) = 0.39535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73478.47403869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.52951675
PAW double counting = 44967.08654315 -44566.28765464
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -5628.25408741
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -865.36152298 eV
energy without entropy = -865.37312074 energy(sigma->0) = -865.36538890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.3164972E+00 (-0.2331180E+01)
number of electron 559.9999656 magnetization
augmentation part 40.0223696 magnetization
Broyden mixing:
rms(total) = 0.17991E+01 rms(broyden)= 0.17976E+01
rms(prec ) = 0.18704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
0.9170 1.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73662.10012267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1777.09879574
PAW double counting = 63239.41470351 -62837.99703782
entropy T*S EENTRO = 0.01183211
eigenvalues EBANDS = -5455.13279115
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -865.67802017 eV
energy without entropy = -865.68985229 energy(sigma->0) = -865.68196421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1904832E+01 (-0.1009430E+01)
number of electron 559.9999677 magnetization
augmentation part 39.6966175 magnetization
Broyden mixing:
rms(total) = 0.12119E+01 rms(broyden)= 0.12100E+01
rms(prec ) = 0.12813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
1.6512 1.1803 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73762.58454913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1782.53632432
PAW double counting = 71961.87485250 -71560.96952085
entropy T*S EENTRO = 0.01187429
eigenvalues EBANDS = -5357.66876920
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.77318797 eV
energy without entropy = -863.78506226 energy(sigma->0) = -863.77714607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.8118179E+00 (-0.2175533E+00)
number of electron 559.9999663 magnetization
augmentation part 40.0216773 magnetization
Broyden mixing:
rms(total) = 0.43847E+00 rms(broyden)= 0.43615E+00
rms(prec ) = 0.46879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.3535 1.0696 1.0696 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73828.86055787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1785.18221788
PAW double counting = 77651.48634666 -77250.54096447
entropy T*S EENTRO = 0.01184067
eigenvalues EBANDS = -5293.26685308
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.96137010 eV
energy without entropy = -862.97321077 energy(sigma->0) = -862.96531699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1640069E+00 (-0.4498739E-01)
number of electron 559.9999668 magnetization
augmentation part 39.8974429 magnetization
Broyden mixing:
rms(total) = 0.16036E+00 rms(broyden)= 0.15975E+00
rms(prec ) = 0.17423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.4668 1.3438 1.0586 0.9403 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73900.25761550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1788.85654274
PAW double counting = 81598.32217639 -81197.66043417
entropy T*S EENTRO = 0.01171370
eigenvalues EBANDS = -5225.09634648
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.79736323 eV
energy without entropy = -862.80907693 energy(sigma->0) = -862.80126780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1701551E-01 (-0.9786091E-02)
number of electron 559.9999667 magnetization
augmentation part 39.8775975 magnetization
Broyden mixing:
rms(total) = 0.56871E-01 rms(broyden)= 0.56748E-01
rms(prec ) = 0.65946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
2.4641 1.9801 1.0415 1.0415 0.8851 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73925.01383644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.64266276
PAW double counting = 81721.35196828 -81320.68790913
entropy T*S EENTRO = 0.01175024
eigenvalues EBANDS = -5201.11158352
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.78034772 eV
energy without entropy = -862.79209796 energy(sigma->0) = -862.78426447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.3649700E-03 (-0.2026919E-02)
number of electron 559.9999667 magnetization
augmentation part 39.8888792 magnetization
Broyden mixing:
rms(total) = 0.24934E-01 rms(broyden)= 0.24919E-01
rms(prec ) = 0.33894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.5638 2.3583 0.4845 1.1066 1.1066 1.0674 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73937.93379698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.76026278
PAW double counting = 81359.52101652 -80958.75087285
entropy T*S EENTRO = 0.01173974
eigenvalues EBANDS = -5188.41566200
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.78071269 eV
energy without entropy = -862.79245243 energy(sigma->0) = -862.78462593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.2604455E-02 (-0.6110962E-03)
number of electron 559.9999667 magnetization
augmentation part 39.8889920 magnetization
Broyden mixing:
rms(total) = 0.15711E-01 rms(broyden)= 0.15705E-01
rms(prec ) = 0.22848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
2.6439 2.4697 0.4848 1.1804 1.1804 0.8795 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73948.87723008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.89830307
PAW double counting = 81221.94418964 -80821.14410114
entropy T*S EENTRO = 0.01173741
eigenvalues EBANDS = -5177.64281614
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.78331714 eV
energy without entropy = -862.79505456 energy(sigma->0) = -862.78722962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3800423E-02 (-0.1901862E-03)
number of electron 559.9999667 magnetization
augmentation part 39.8891278 magnetization
Broyden mixing:
rms(total) = 0.91483E-02 rms(broyden)= 0.91201E-02
rms(prec ) = 0.14781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
2.8206 2.4458 2.0399 0.4848 1.0461 1.0461 0.8959 0.9994 0.9994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73956.52733410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.96303117
PAW double counting = 81193.60010668 -80792.78931278
entropy T*S EENTRO = 0.01174154
eigenvalues EBANDS = -5170.07195017
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.78711757 eV
energy without entropy = -862.79885910 energy(sigma->0) = -862.79103141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4956937E-02 (-0.1371794E-03)
number of electron 559.9999667 magnetization
augmentation part 39.8875785 magnetization
Broyden mixing:
rms(total) = 0.54637E-02 rms(broyden)= 0.54585E-02
rms(prec ) = 0.89799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
3.4380 2.5441 2.2110 0.4848 1.0744 1.0744 0.8476 1.0379 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73964.78576478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.02017220
PAW double counting = 81211.29534176 -80810.48088567
entropy T*S EENTRO = 0.01174124
eigenvalues EBANDS = -5161.87927935
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.79207450 eV
energy without entropy = -862.80381574 energy(sigma->0) = -862.79598825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.3759399E-02 (-0.8784950E-04)
number of electron 559.9999667 magnetization
augmentation part 39.8873433 magnetization
Broyden mixing:
rms(total) = 0.41287E-02 rms(broyden)= 0.41242E-02
rms(prec ) = 0.57688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
4.3232 2.6583 2.3369 1.4410 0.4848 1.0837 1.0837 1.0701 1.0701 0.8330
0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73970.55606476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04339940
PAW double counting = 81214.23480561 -80813.41822270
entropy T*S EENTRO = 0.01174220
eigenvalues EBANDS = -5156.13809375
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.79583390 eV
energy without entropy = -862.80757610 energy(sigma->0) = -862.79974797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.2547959E-02 (-0.3474516E-04)
number of electron 559.9999667 magnetization
augmentation part 39.8873052 magnetization
Broyden mixing:
rms(total) = 0.28676E-02 rms(broyden)= 0.28661E-02
rms(prec ) = 0.36261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
4.9205 2.6245 2.4067 1.6191 0.4848 1.0686 1.0686 1.0367 1.0367 0.8429
0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73974.08996467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04885690
PAW double counting = 81227.08419470 -80826.26913380
entropy T*S EENTRO = 0.01174235
eigenvalues EBANDS = -5152.61067744
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.79838186 eV
energy without entropy = -862.81012421 energy(sigma->0) = -862.80229598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.9287328E-03 (-0.5140784E-05)
number of electron 559.9999667 magnetization
augmentation part 39.8870816 magnetization
Broyden mixing:
rms(total) = 0.15196E-02 rms(broyden)= 0.15162E-02
rms(prec ) = 0.20938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
5.6352 2.7233 2.3736 1.9454 0.4848 1.1637 1.1637 1.0987 1.0987 1.1383
1.0139 0.8381 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73975.34134802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.05038082
PAW double counting = 81232.59591091 -80831.78135867
entropy T*S EENTRO = 0.01174198
eigenvalues EBANDS = -5151.36123772
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.79931059 eV
energy without entropy = -862.81105258 energy(sigma->0) = -862.80322459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.7385965E-03 (-0.3341820E-05)
number of electron 559.9999667 magnetization
augmentation part 39.8873338 magnetization
Broyden mixing:
rms(total) = 0.87456E-03 rms(broyden)= 0.87386E-03
rms(prec ) = 0.12103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
6.3350 2.9660 2.5606 2.1286 0.4848 1.1652 1.1652 1.3156 1.1055 1.1055
1.0030 1.0030 0.8419 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.15201479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04740886
PAW double counting = 81233.01935944 -80832.20536208
entropy T*S EENTRO = 0.01174241
eigenvalues EBANDS = -5150.54778312
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80004919 eV
energy without entropy = -862.81179160 energy(sigma->0) = -862.80396333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3216592E-03 (-0.1456268E-05)
number of electron 559.9999667 magnetization
augmentation part 39.8871944 magnetization
Broyden mixing:
rms(total) = 0.81112E-03 rms(broyden)= 0.80973E-03
rms(prec ) = 0.99373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7580
6.7973 3.1817 2.5882 2.4559 0.4848 1.1754 1.1754 1.3757 1.1433 1.1433
1.2204 1.1000 0.8493 0.8493 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.53756702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04713130
PAW double counting = 81234.57895563 -80833.76541677
entropy T*S EENTRO = 0.01174220
eigenvalues EBANDS = -5150.16181629
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80037085 eV
energy without entropy = -862.81211305 energy(sigma->0) = -862.80428492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1287951E-03 (-0.9892426E-06)
number of electron 559.9999667 magnetization
augmentation part 39.8873139 magnetization
Broyden mixing:
rms(total) = 0.36648E-03 rms(broyden)= 0.36553E-03
rms(prec ) = 0.45698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7767
6.9655 3.6239 2.5533 2.3799 1.9318 1.2079 1.2079 0.4848 1.0956 1.0956
1.1034 1.1034 1.0332 0.8895 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.71413965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04678181
PAW double counting = 81231.70693376 -80830.89294154
entropy T*S EENTRO = 0.01174246
eigenvalues EBANDS = -5149.98547657
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80049965 eV
energy without entropy = -862.81224210 energy(sigma->0) = -862.80441380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3579429E-04 (-0.3857746E-06)
number of electron 559.9999667 magnetization
augmentation part 39.8872770 magnetization
Broyden mixing:
rms(total) = 0.18034E-03 rms(broyden)= 0.17966E-03
rms(prec ) = 0.22549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8110
7.2614 3.8755 2.7376 2.4508 2.0329 0.4848 1.2344 1.2344 1.3367 1.1976
1.1976 1.0959 1.0959 0.9643 0.8555 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.78874116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04760705
PAW double counting = 81232.12939224 -80831.31544835
entropy T*S EENTRO = 0.01174256
eigenvalues EBANDS = -5149.91168788
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80053544 eV
energy without entropy = -862.81227800 energy(sigma->0) = -862.80444963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1013383E-04 (-0.2597568E-06)
number of electron 559.9999667 magnetization
augmentation part 39.8872827 magnetization
Broyden mixing:
rms(total) = 0.19758E-03 rms(broyden)= 0.19739E-03
rms(prec ) = 0.21381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
7.3869 4.4648 2.7646 2.5205 2.0664 2.0664 1.2042 1.2042 0.4848 1.0974
1.0974 1.1150 1.1150 0.9997 0.8994 0.8994 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.82727531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04803672
PAW double counting = 81231.56471997 -80830.75052062
entropy T*S EENTRO = 0.01174259
eigenvalues EBANDS = -5149.87384903
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80054557 eV
energy without entropy = -862.81228816 energy(sigma->0) = -862.80445977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1845103E-05 (-0.7962161E-07)
number of electron 559.9999667 magnetization
augmentation part 39.8872827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 485.29640442
Ewald energy TEWEN = 42715.14633797
-Hartree energ DENC = -73976.83873559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.04801265
PAW double counting = 81231.32783965 -80830.51361146
entropy T*S EENTRO = 0.01174260
eigenvalues EBANDS = -5149.86239537
atomic energy EATOM = 32872.58385771
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862.80054742 eV
energy without entropy = -862.81229002 energy(sigma->0) = -862.80446162
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -90.2460 2 -90.2309 3 -90.4033 4 -89.8451 5 -90.2390
6 -90.1402 7 -90.3633 8 -90.2379 9 -90.2077 10 -89.2754
11 -89.8189 12 -90.3317 13 -90.1272 14 -90.1768 15 -90.3780
16 -90.2034 17 -90.9058 18 -89.8546 19 -90.4592 20 -90.1092
21 -90.3727 22 -90.2105 23 -90.1335 24 -90.0107 25 -89.8362
26 -90.4425 27 -90.1022 28 -90.9997 29 -90.5563 30 -90.1191
31 -89.8200 32 -75.3279 33 -76.1905 34 -76.0794 35 -76.3969
36 -76.3342 37 -76.1213 38 -76.0851 39 -75.9145 40 -75.9633
41 -76.5179 42 -75.9766 43 -76.2784 44 -76.1341 45 -76.6222
46 -76.1248 47 -76.6378 48 -75.3460 49 -76.1848 50 -76.0448
51 -75.7831 52 -76.2963 53 -76.2202 54 -76.0836 55 -76.2789
56 -75.9521 57 -76.2200 58 -75.9555 59 -76.1958 60 -76.1360
61 -76.0751 62 -76.4160 63 -75.3525 64 -76.3627 65 -76.0527
66 -76.5889 67 -76.3853 68 -76.4113 69 -76.0587 70 -76.4013
71 -75.9757 72 -76.2671 73 -75.9596 74 -76.6144 75 -76.1920
76 -76.5037 77 -76.2242 78 -76.4474 79 -75.3617 80 -76.1446
81 -76.0236 82 -76.2681 83 -76.3587 84 -76.1517 85 -76.0830
86 -76.7098 87 -75.9520 88 -76.3819 89 -75.9415 90 -76.2690
91 -76.1475 92 -76.1527 93 -76.2685 94 -76.1799 95 -76.1851
96 -75.6727 97 -76.0652 98 -74.6020 99 -53.2967 100 -53.5803
101 -54.1339 102 -38.8139 103 -40.5355 104 -38.8390 105 -40.4815
106 -38.8242 107 -40.5844 108 -38.8363 109 -40.5525 110 -40.4288
111 -40.6363 112 -40.4659 113 -39.9386 114 -39.5306 115 -40.1017
116 -38.1916 117 -37.3309 118 -37.4417 119 -37.6103 120 -37.9129
121 -37.6118 122 -37.0113 123 -37.9841
E-fermi : -0.3682 XC(G=0): -6.2985 alpha+bet : -6.0061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8237 2.00000
3 -21.7168 2.00000
4 -21.6143 2.00000
5 -21.5577 2.00000
6 -21.5008 2.00000
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103 -8.4357 2.00000
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105 -8.2512 2.00000
106 -8.1911 2.00000
107 -8.1244 2.00000
108 -8.0654 2.00000
109 -8.0272 2.00000
110 -8.0031 2.00000
111 -7.9673 2.00000
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113 -7.9016 2.00000
114 -7.8890 2.00000
115 -7.8749 2.00000
116 -7.8674 2.00000
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120 -7.7654 2.00000
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124 -7.6440 2.00000
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128 -7.5420 2.00000
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139 -6.4263 2.00000
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150 -5.5566 2.00000
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154 -5.4341 2.00000
155 -5.4089 2.00000
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157 -5.3423 2.00000
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159 -5.3109 2.00000
160 -5.2962 2.00000
161 -5.2750 2.00000
162 -5.2709 2.00000
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165 -5.1472 2.00000
166 -5.1418 2.00000
167 -5.1187 2.00000
168 -5.0996 2.00000
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176 -4.8594 2.00000
177 -4.8267 2.00000
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184 -4.6986 2.00000
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187 -4.6291 2.00000
188 -4.6162 2.00000
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190 -4.5386 2.00000
191 -4.5180 2.00000
192 -4.5124 2.00000
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194 -4.4453 2.00000
195 -4.4434 2.00000
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198 -4.3616 2.00000
199 -4.3338 2.00000
200 -4.3281 2.00000
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202 -4.2773 2.00000
203 -4.2615 2.00000
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206 -4.2008 2.00000
207 -4.1594 2.00000
208 -4.1480 2.00000
209 -4.1347 2.00000
210 -4.0905 2.00000
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213 -4.0052 2.00000
214 -3.9923 2.00000
215 -3.9739 2.00000
216 -3.9216 2.00000
217 -3.8870 2.00000
218 -3.8786 2.00000
219 -3.8728 2.00000
220 -3.8347 2.00000
221 -3.8241 2.00000
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225 -3.7381 2.00000
226 -3.7255 2.00000
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230 -3.6391 2.00000
231 -3.6278 2.00000
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235 -3.5237 2.00000
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238 -3.4521 2.00000
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240 -3.4242 2.00000
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243 -3.3409 2.00000
244 -3.3117 2.00000
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246 -3.2744 2.00000
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248 -3.2120 2.00000
249 -3.1841 2.00000
250 -3.1644 2.00000
251 -3.1502 2.00000
252 -3.1271 2.00000
253 -3.1185 2.00000
254 -3.0953 2.00000
255 -3.0660 2.00000
256 -3.0461 2.00000
257 -3.0045 2.00000
258 -2.9863 2.00000
259 -2.9600 2.00000
260 -2.9557 2.00000
261 -2.9335 2.00000
262 -2.9050 2.00000
263 -2.8941 2.00000
264 -2.8673 2.00000
265 -2.8512 2.00000
266 -2.8009 2.00000
267 -2.7789 2.00000
268 -2.7728 2.00000
269 -2.7267 2.00000
270 -2.7112 2.00000
271 -2.6532 2.00000
272 -2.6239 2.00000
273 -2.5908 2.00000
274 -2.5800 2.00000
275 -2.4457 2.00000
276 -2.3956 2.00000
277 -2.3172 2.00000
278 -2.0078 2.00000
279 -1.0416 2.00002
280 -0.5266 1.97585
281 0.4619 -0.00000
282 2.3481 -0.00000
283 2.8964 -0.00000
284 3.2662 -0.00000
285 3.7490 -0.00000
286 4.2905 -0.00000
287 4.3835 -0.00000
288 4.5094 -0.00000
289 4.6013 -0.00000
290 4.6329 -0.00000
291 4.6733 -0.00000
292 4.8300 -0.00000
293 4.8847 -0.00000
294 4.9895 0.00000
295 5.1029 0.00000
296 5.2314 0.00000
297 5.2594 0.00000
298 5.2808 0.00000
299 5.3366 0.00000
300 5.3745 0.00000
301 5.4529 0.00000
302 5.5198 0.00000
303 5.5595 0.00000
304 5.5909 0.00000
305 5.6772 0.00000
306 5.7263 0.00000
307 5.7843 0.00000
308 5.8884 0.00000
309 5.9734 0.00000
310 6.0386 0.00000
311 6.0524 0.00000
312 6.1331 0.00000
313 6.1614 0.00000
314 6.2354 0.00000
315 6.2481 0.00000
316 6.2740 0.00000
317 6.3169 0.00000
318 6.3418 0.00000
319 6.3756 0.00000
320 6.4023 0.00000
321 6.4256 0.00000
322 6.4564 0.00000
323 6.4808 0.00000
324 6.5379 0.00000
325 6.5835 0.00000
326 6.6240 0.00000
327 6.6752 0.00000
328 6.6852 0.00000
329 6.7104 0.00000
330 6.7383 0.00000
331 6.7726 0.00000
332 6.7834 0.00000
333 6.8276 0.00000
334 6.8542 0.00000
335 6.8939 0.00000
336 6.9119 0.00000
337 6.9211 0.00000
338 6.9641 0.00000
339 6.9736 0.00000
340 7.0112 0.00000
341 7.0404 0.00000
342 7.0749 0.00000
343 7.0927 0.00000
344 7.1795 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1721 2.00000
2 -21.8632 2.00000
3 -21.7186 2.00000
4 -21.6327 2.00000
5 -21.5081 2.00000
6 -21.4636 2.00000
7 -21.4290 2.00000
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9 -21.3301 2.00000
10 -21.3186 2.00000
11 -21.2784 2.00000
12 -21.2136 2.00000
13 -21.1862 2.00000
14 -21.1735 2.00000
15 -21.1555 2.00000
16 -21.0729 2.00000
17 -21.0316 2.00000
18 -20.9246 2.00000
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20 -20.7398 2.00000
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25 -20.6115 2.00000
26 -20.5702 2.00000
27 -20.5212 2.00000
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31 -20.3686 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 485.29640 485.29640 485.29640
Ewald 53784.58990 54344.03246-65413.66442 157.95709 277.23402 -508.52068
Hartree 63719.19496 63749.24604-53491.56698 83.47940 324.81507 -324.29337
E(xc) -2580.69003 -2577.97085 -2580.25422 1.31420 -0.09445 -0.99485
Local ************************111086.79438 -197.14437 -626.63531 784.72203
n-local -740.11733 -734.13861 -714.30288 -10.08953 -5.81621 2.36563
augment 313.02201 307.68380 306.38283 -1.43786 2.26960 2.28302
Kinetic 10390.92726 10288.35442 10282.19340 -22.84538 30.89948 40.47624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3247990 -20.5724428 -39.1214803 11.2335514 2.6722035 -3.9619757
in kB -11.0375583 -14.8171298 -28.1769190 8.0908714 1.9246322 -2.8535798
external PRESSURE = -18.0105357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.579E+02 -.367E+02 0.695E+02 0.730E+02 0.488E+02 -.825E+02 -.152E+02 -.121E+02 0.128E+02 0.325E-04 0.106E-04 -.702E-04
-.506E+02 0.345E+02 0.346E+03 0.612E+02 -.462E+02 -.333E+03 -.106E+02 0.117E+02 -.133E+02 0.468E-04 0.181E-04 0.464E-03
-.125E+03 0.510E+02 -.632E+03 0.146E+03 -.582E+02 0.640E+03 -.206E+02 0.726E+01 -.742E+01 -.293E-05 -.572E-04 0.179E-04
0.457E+01 0.489E+02 0.689E+03 -.463E+01 -.639E+02 -.693E+03 0.113E+00 0.150E+02 0.396E+01 0.525E-04 0.151E-03 0.431E-03
0.480E+02 0.595E+02 -.180E+03 -.620E+02 -.729E+02 0.165E+03 0.135E+02 0.137E+02 0.173E+02 -.813E-04 0.131E-04 -.195E-03
0.108E+01 -.924E+02 0.642E+03 -.325E+01 0.113E+03 -.638E+03 0.213E+01 -.205E+02 -.382E+01 0.958E-04 0.377E-04 0.498E-03
0.329E+02 0.128E+02 -.391E+03 -.429E+02 -.691E+01 0.403E+03 0.999E+01 -.589E+01 -.120E+02 0.378E-04 -.189E-04 -.728E-04
-.346E+02 0.238E+02 0.115E+03 0.443E+02 -.312E+02 -.101E+03 -.973E+01 0.735E+01 -.143E+02 0.132E-04 -.426E-05 0.189E-03
-.229E+02 -.521E+02 0.288E+03 0.285E+02 0.653E+02 -.300E+03 -.567E+01 -.132E+02 0.115E+02 -.228E-06 0.630E-06 0.305E-03
0.232E+02 -.910E+02 -.647E+03 -.206E+02 0.126E+03 0.657E+03 -.252E+01 -.354E+02 -.113E+02 0.135E-04 -.136E-03 0.173E-03
-.104E+03 -.135E+03 -.906E+03 0.128E+03 0.121E+03 0.933E+03 -.234E+02 0.142E+02 -.268E+02 0.133E-03 -.264E-03 0.551E-03
-.113E+03 -.658E+01 -.909E+03 0.133E+03 0.373E+02 0.924E+03 -.200E+02 -.307E+02 -.148E+02 0.498E-04 0.270E-03 0.570E-03
0.720E+02 -.122E+03 -.582E+03 -.802E+02 0.145E+03 0.554E+03 0.572E+01 -.245E+02 0.293E+02 -.417E-05 0.119E-03 0.318E-03
-.469E+02 -.495E+02 -.768E+03 0.319E+02 0.410E+02 0.801E+03 0.150E+02 0.837E+01 -.330E+02 0.290E-03 0.900E-04 0.585E-03
0.117E+03 -.121E+02 -.530E+03 -.140E+03 -.565E+01 0.554E+03 0.210E+02 0.191E+02 -.257E+02 -.208E-03 -.172E-03 0.268E-03
0.408E+02 -.617E+02 -.464E+03 -.392E+02 0.603E+02 0.465E+03 -.152E+01 0.163E+01 -.186E+01 0.314E-04 0.152E-03 0.205E-03
0.233E+02 -.597E+02 -.561E+03 -.219E+02 0.577E+02 0.560E+03 -.399E-01 0.288E+00 0.291E+01 -.799E-04 0.756E-04 0.287E-03
0.137E+02 0.466E+02 -.575E+03 -.147E+02 -.458E+02 0.573E+03 0.845E+00 -.779E+00 0.219E+01 -.383E-04 0.484E-04 0.292E-03
-.120E+02 -.496E+02 0.131E+03 0.142E+02 0.565E+02 -.131E+03 -.212E+01 -.686E+01 -.532E+00 -.328E-04 -.785E-04 -.433E-04
-.435E+02 -.175E+02 0.208E+03 0.473E+02 0.197E+02 -.215E+03 -.382E+01 -.226E+01 0.708E+01 -.981E-05 -.303E-04 -.883E-04
-.196E+02 -.466E+02 0.138E+03 0.226E+02 0.532E+02 -.138E+03 -.307E+01 -.656E+01 0.132E+00 -.154E-04 -.299E-04 -.578E-05
-.428E+02 -.139E+02 0.208E+03 0.466E+02 0.158E+02 -.215E+03 -.373E+01 -.196E+01 0.722E+01 -.257E-05 0.435E-04 -.110E-03
-.145E+02 -.493E+02 0.133E+03 0.168E+02 0.561E+02 -.132E+03 -.229E+01 -.675E+01 -.474E+00 -.119E-04 -.664E-04 -.150E-04
-.411E+02 -.151E+02 0.210E+03 0.444E+02 0.172E+02 -.217E+03 -.327E+01 -.211E+01 0.739E+01 0.203E-04 -.403E-04 -.473E-04
-.170E+02 -.484E+02 0.133E+03 0.196E+02 0.551E+02 -.133E+03 -.259E+01 -.670E+01 -.323E+00 -.382E-04 -.449E-04 0.604E-05
-.421E+02 -.149E+02 0.209E+03 0.454E+02 0.169E+02 -.216E+03 -.338E+01 -.199E+01 0.738E+01 0.178E-04 0.493E-04 -.839E-04
0.964E+01 0.260E+02 -.199E+02 -.929E+01 -.284E+02 0.134E+02 -.376E+00 0.273E+01 0.723E+01 0.519E-05 -.343E-04 -.542E-04
0.490E+02 0.568E+02 -.895E+02 -.548E+02 -.617E+02 0.862E+02 0.575E+01 0.484E+01 0.332E+01 0.369E-04 0.128E-04 0.171E-04
0.210E+02 -.825E+02 -.138E+03 -.240E+02 0.903E+02 0.137E+03 0.291E+01 -.773E+01 0.959E+00 0.203E-04 -.143E-03 0.617E-04
-.308E+02 0.681E+02 -.147E+03 0.335E+02 -.754E+02 0.146E+03 -.265E+01 0.737E+01 0.549E+00 0.676E-05 0.680E-04 0.581E-04
0.343E+02 0.466E+01 -.152E+03 -.374E+02 -.625E+01 0.154E+03 0.456E+01 0.289E+01 -.392E+01 0.177E-04 0.323E-04 0.611E-04
-.742E+02 -.513E+02 -.118E+03 0.807E+02 0.555E+02 0.116E+03 -.675E+01 -.411E+01 0.141E+01 0.436E-05 -.431E-04 0.867E-04
-.343E+02 -.529E+02 -.638E+02 0.398E+02 0.563E+02 0.604E+02 -.561E+01 -.341E+01 0.407E+01 0.154E-04 0.137E-05 0.383E-04
0.236E+02 -.252E+02 -.106E+03 -.225E+02 0.239E+02 0.107E+03 0.278E+00 -.177E+00 0.591E-01 -.395E-04 -.418E-04 0.897E-04
0.155E+02 0.118E+01 -.724E+02 -.173E+02 -.444E+01 0.676E+02 0.179E+01 0.320E+01 0.438E+01 0.443E-05 0.344E-04 0.266E-04
0.369E+01 -.600E+02 -.147E+03 -.264E+01 0.659E+02 0.149E+03 -.819E+00 -.532E+01 -.188E+01 -.137E-04 -.186E-04 0.525E-04
0.325E+02 0.301E+02 -.164E+03 -.358E+02 -.319E+02 0.168E+03 0.317E+01 0.166E+01 -.425E+01 -.364E-04 0.155E-04 0.788E-04
0.286E+02 -.573E+02 -.119E+03 -.317E+02 0.622E+02 0.119E+03 0.285E+01 -.468E+01 0.202E+00 -.594E-05 0.348E-04 0.553E-04
0.252E+02 0.221E+02 -.164E+03 -.274E+02 -.253E+02 0.168E+03 0.197E+01 0.377E+01 -.343E+01 -.373E-04 0.204E-04 0.901E-04
-.487E+02 0.206E+02 -.157E+03 0.536E+02 -.210E+02 0.158E+03 -.501E+01 0.566E+00 -.169E+01 0.131E-04 0.532E-04 0.766E-04
-----------------------------------------------------------------------------------------------
-.689E+02 -.790E+02 0.101E+03 -.128E-12 -.309E-12 0.381E-11 0.690E+02 0.791E+02 -.101E+03 0.155E-03 -.119E-03 0.171E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24918 1.25002 9.04193 -0.047446 -0.037990 0.056858
3.64306 1.19056 7.19432 -0.067820 -0.058367 -0.098273
3.25407 0.97500 14.34969 -0.024808 -0.058774 -0.024623
0.98003 3.85607 3.50504 -0.007727 -0.019053 -0.082069
0.91178 3.70459 10.83535 -0.780500 -0.008898 -0.869880
3.42624 3.59631 5.35473 -0.008798 -0.003006 -0.141738
3.38438 3.45866 12.56394 -0.031973 -0.078107 -0.099482
1.25703 6.13313 8.94723 -0.029883 -0.034346 0.032301
3.70048 6.06561 7.18285 0.000518 0.021721 -0.050456
2.93174 5.81191 14.36360 0.487512 0.069512 -0.454966
1.10755 8.71376 3.43258 0.005237 -0.020285 -0.085250
0.86172 8.51859 10.85870 0.338990 0.063207 0.222670
3.50567 8.47727 5.35157 -0.017677 -0.014417 -0.138801
3.37467 8.24216 12.65033 -0.013383 0.016932 -0.020916
6.08962 1.67034 9.05865 0.022807 -0.184522 -0.158772
8.47377 0.94647 7.21891 0.063867 -0.036123 -0.118366
7.94875 1.15006 14.42808 -0.043577 -0.037375 -0.004767
5.81552 3.57838 3.47838 0.048918 0.002778 -0.073942
5.84819 4.12094 10.79829 -0.068261 0.811006 -0.552733
8.25390 3.36935 5.37482 0.008101 0.043297 -0.140708
8.15402 3.37952 12.55441 0.037876 0.056411 0.007567
6.16152 6.59732 9.02154 -0.023807 0.055739 0.064572
8.53611 5.87433 7.14568 0.007712 0.010611 -0.052321
7.89709 6.43561 15.31827 0.311111 0.082697 -0.078368
5.88672 8.45566 3.45641 0.041835 -0.017682 -0.052458
5.75095 8.99497 10.85078 0.507737 -0.569422 0.736394
8.35229 8.26832 5.30333 0.005803 0.035453 -0.147034
8.20831 8.32525 12.77054 0.046283 -0.006494 -0.036101
9.34988 3.75575 15.23960 -0.051896 -0.227554 0.036651
5.59713 2.13823 15.70729 -0.063385 -0.158410 0.157084
5.58357 5.09764 17.00083 -0.863928 0.447835 -0.419838
0.69786 0.15044 2.41980 -0.013793 -0.017952 0.031862
0.79447 0.28217 10.27127 -0.155211 0.152166 -0.242133
2.93795 2.34817 6.28683 0.004029 0.006209 0.052540
3.52115 1.90326 13.03086 0.070430 0.021155 -0.007028
1.50498 2.62022 2.51935 -0.000311 0.039478 0.027745
1.52223 2.69714 9.72074 0.014687 -0.010041 -0.099585
4.07511 4.77275 6.27459 0.016580 -0.048935 0.030523
3.52002 4.35935 13.89842 0.246625 -0.263049 -0.042880
4.53321 3.01240 4.31134 0.019075 -0.020884 0.039088
4.37008 3.65563 11.25928 -0.293665 -0.166759 1.031490
2.17053 4.24588 4.55300 -0.025470 0.021361 0.047685
1.88972 3.79678 12.08764 -0.061082 0.018976 -0.002140
2.60537 0.68677 8.34579 0.025542 0.007642 -0.005529
1.70242 1.01183 14.87381 -0.036609 0.025667 0.002065
0.13687 1.41215 7.87330 -0.023970 0.046357 -0.022708
8.78556 2.20290 15.39270 -0.047549 -0.139033 0.064446
0.49522 5.07247 2.56888 -0.006813 -0.024707 0.046167
0.69120 5.13831 10.10223 -0.001965 -0.074422 -0.026563
3.00472 7.23396 6.28270 -0.018591 0.020866 0.032722
3.66596 6.78814 13.26812 0.496552 0.133440 -0.257663
1.61595 7.43335 2.49729 -0.001344 0.015128 0.042440
1.40395 7.58606 9.65377 0.000223 0.046561 0.105621
4.11004 9.67094 6.28428 0.017696 -0.022252 0.039374
3.72300 9.24254 13.89792 0.009370 -0.022217 0.012651
4.64446 7.88924 4.34666 -0.001933 0.002645 0.061159
4.28628 8.48207 11.32915 0.209485 0.148514 -0.009015
2.27583 9.11293 4.50077 -0.003796 0.022299 0.057755
1.83818 8.50391 12.16964 -0.003200 0.041294 -0.023254
2.70032 5.62824 8.39563 0.016334 -0.006016 0.007064
0.28028 6.26101 7.65916 0.030843 0.038116 0.009954
8.76894 5.13190 15.92509 0.278952 -0.056385 -0.044363
5.43739 9.62775 2.44718 0.010355 -0.012868 0.027477
5.60867 0.78426 10.34199 0.081341 -0.028581 0.150242
7.96571 1.90151 6.00762 -0.024316 0.024811 0.051655
7.61628 1.90669 13.01506 -0.067008 0.070921 -0.003591
6.33901 2.30989 2.53534 -0.012368 0.023999 0.022032
6.42005 3.16610 9.60897 0.023146 0.041854 0.248073
8.56641 4.33734 6.64179 -0.002051 -0.061774 0.002339
8.99204 4.14526 13.69797 -0.037930 -0.038497 0.048232
9.50225 3.21122 4.35376 0.041202 -0.033841 0.027435
9.22297 3.18368 11.41089 0.827197 -0.329209 -1.870568
6.97992 3.95169 4.55651 -0.027096 0.012204 0.045062
6.85490 4.20724 12.07068 -0.002227 -0.055102 0.046916
7.39442 0.95231 8.42863 -0.086533 0.042332 0.071621
6.62503 0.84363 15.36092 0.045920 -0.090888 -0.003505
4.95303 1.81425 7.91542 0.071984 0.039802 0.089721
4.09222 1.50391 15.64786 -0.142676 -0.101845 -0.027004
5.40068 4.76721 2.47547 -0.004048 -0.015741 0.022849
5.72876 5.64444 10.26163 -0.166844 -0.049516 -0.217623
8.05072 6.78126 5.88910 -0.023108 0.019405 0.039475
8.14897 7.01071 13.76475 0.046097 0.018915 -0.151752
6.37911 7.17277 2.51745 0.011099 0.031807 0.038289
6.31902 8.09707 9.62587 -0.032003 0.044350 -0.119042
8.66862 9.20684 6.59532 0.014714 -0.025514 0.032204
8.69800 9.52466 13.88434 0.001237 0.009967 0.009054
9.59957 8.13505 4.28284 0.050495 -0.031668 0.042543
9.12744 8.07638 11.38474 -0.599341 0.223707 1.676142
7.08230 8.86506 4.48823 -0.040172 0.036133 0.023616
6.76235 8.81236 12.16095 -0.001971 0.003861 0.009376
7.56412 6.06345 8.42745 -0.017949 -0.024094 0.018381
5.06924 6.64246 7.82863 0.000711 -0.002725 -0.021218
5.86143 3.20471 14.50682 0.155496 -0.082196 -1.091779
8.32558 7.57466 16.43322 0.080349 0.046332 0.137706
1.14811 3.64453 15.74309 -0.043848 -0.021666 -0.035839
1.40110 6.20051 14.00000 -2.495080 -1.116914 1.270662
6.36042 5.78195 18.30186 0.040765 -0.069676 0.116667
3.90785 6.02770 19.40943 -1.503796 1.381517 -1.861718
6.16487 5.97218 15.50400 0.107107 0.267976 -0.601076
3.27125 6.03615 16.11118 1.421975 -1.710040 1.910636
5.85258 3.20841 17.19115 -0.158664 0.007979 0.127762
1.00557 1.09424 2.51605 0.003758 -0.012119 -0.015743
1.94661 2.90430 1.70263 0.008953 -0.011082 -0.012115
0.93530 5.96678 2.56982 0.011532 0.011214 -0.019057
2.04711 7.68204 1.66324 0.003883 -0.023651 -0.006868
5.77254 0.82014 2.53426 0.002680 -0.012841 -0.030085
6.71524 2.57541 1.68016 -0.002347 -0.007180 -0.002317
5.77517 5.68940 2.54064 0.011550 0.017202 -0.021672
6.76872 7.42549 1.66431 -0.000734 -0.026090 -0.006362
5.90068 2.83182 13.58983 -0.021507 0.306465 0.739076
1.03465 0.43300 14.45913 0.010393 -0.021458 -0.000229
7.97151 8.46795 16.29568 -0.008566 0.077481 0.012164
1.46085 2.71177 15.65819 0.009976 0.038383 -0.035505
0.72234 5.73660 14.61391 1.422570 1.293929 -1.316390
7.17857 6.28308 18.09590 -0.265357 0.098960 -0.040547
4.62131 6.46300 18.88016 -0.093965 -0.041598 0.620611
2.61637 7.08525 18.17287 1.391582 -1.527618 1.118178
5.82173 5.37298 14.66510 -0.088241 -0.058033 -0.394605
3.42445 7.03838 16.47654 0.229662 0.577289 0.545452
5.22555 2.87753 18.02409 -0.114295 -0.111578 0.268459
5.61190 6.91453 15.47603 -0.178041 0.173357 -0.043626
2.85173 5.28239 16.80150 -0.313119 0.535081 -0.092191
6.90220 3.10085 17.52741 -0.113085 0.196773 0.060193
-----------------------------------------------------------------------------------
total drift: 0.116437 0.091227 0.018091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -862.8005474189 eV
energy without entropy= -862.8122900199 energy(sigma->0) = -862.80446162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 4.9 %
volume of typ 3: 0.3 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.989 0.509 2.127
4 0.627 0.982 0.503 2.113
5 0.622 0.996 0.532 2.150
6 0.619 0.975 0.509 2.103
7 0.624 0.989 0.519 2.132
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.662 1.001 0.443 2.106
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.974 0.508 2.102
14 0.623 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.624 0.956 0.478 2.058
18 0.629 0.982 0.501 2.112
19 0.623 0.990 0.522 2.135
20 0.617 0.981 0.519 2.118
21 0.635 1.026 0.552 2.213
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.655 0.939 0.394 1.988
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.896 0.436 1.933
29 0.628 0.977 0.494 2.099
30 0.659 0.969 0.412 2.040
31 0.694 0.866 0.212 1.771
32 1.239 2.972 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.235 2.987 0.006 4.228
35 1.236 2.989 0.006 4.231
36 1.238 2.973 0.010 4.220
37 1.234 3.001 0.005 4.240
38 1.233 2.996 0.005 4.233
39 1.240 2.994 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.235 2.987 0.005 4.227
42 1.234 2.991 0.005 4.230
43 1.237 3.020 0.006 4.263
44 1.235 2.991 0.006 4.232
45 1.238 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.237 2.967 0.006 4.210
48 1.239 2.971 0.009 4.219
49 1.232 2.998 0.005 4.235
50 1.235 2.988 0.006 4.228
51 1.238 2.997 0.006 4.241
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.238 2.991 0.006 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.000 0.005 4.239
62 1.241 2.956 0.006 4.203
63 1.240 2.970 0.009 4.219
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.236
66 1.243 2.983 0.007 4.233
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.231 3.024 0.005 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.244 2.944 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.240 2.977 0.006 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.240
81 1.235 2.994 0.006 4.235
82 1.231 2.964 0.004 4.200
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.235 2.950 0.005 4.190
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.231 3.006 0.005 4.242
93 1.251 2.964 0.011 4.226
94 1.245 2.951 0.011 4.207
95 1.247 2.954 0.011 4.212
96 1.254 2.926 0.010 4.191
97 1.246 2.940 0.010 4.196
98 1.292 2.716 0.008 4.016
99 0.683 1.536 0.015 2.235
100 0.691 1.410 0.012 2.114
101 0.671 1.483 0.013 2.167
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.152 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.154 0.006 0.000 0.160
113 0.145 0.006 0.000 0.151
114 0.141 0.005 0.000 0.146
115 0.148 0.006 0.000 0.154
116 0.154 0.006 0.000 0.160
117 0.086 0.000 0.000 0.086
118 0.160 0.003 0.000 0.163
119 0.163 0.003 0.000 0.165
120 0.160 0.002 0.000 0.162
121 0.161 0.002 0.000 0.164
122 0.155 0.002 0.000 0.157
123 0.157 0.002 0.000 0.159
--------------------------------------------------
tot 107.62 234.54 15.73 357.89
total amount of memory used by VASP MPI-rank0 341570. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12420. kBytes
fftplans : 19807. kBytes
grid : 51167. kBytes
one-center: 377. kBytes
wavefun : 227799. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 369.638
User time (sec): 345.160
System time (sec): 24.477
Elapsed time (sec): 371.151
Maximum memory used (kb): 947596.
Average memory used (kb): N/A
Minor page faults: 176602
Major page faults: 5
Voluntary context switches: 6286