./iterations/neb0_image03_iter24_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 13:30:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.659 0.528- 76 1.58 43 1.64 78 1.64 74 1.67
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.37
17 0.098 0.542 0.823- 48 1.64 16 2.37 36 2.38 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.38 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 2 2.35 24 2.36 23 2.36
26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.360 0.595 0.519- 11 1.64 26 1.64
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.94 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.742- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.038 0.624 0.730- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.725 0.643- 74 1.06
74 0.453 0.683 0.642- 73 1.06 11 1.67 42 1.67
75 0.802 0.675 0.721- 42 1.61
76 0.363 0.678 0.391- 11 1.58
77 0.556 0.680 0.879- 42 1.60
78 0.124 0.668 0.555- 11 1.64
79 0.442 0.786 0.653-
80 0.572 0.763 0.521-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848380620 0.307129820 0.062896610
0.848773530 0.385130160 0.444617820
0.098322190 0.307018840 0.193015380
0.098492930 0.383153020 0.317859920
0.856227050 0.541589580 0.436745220
0.103494460 0.537341770 0.307139190
0.848348720 0.458309010 0.065699900
0.844906400 0.229323410 0.442159990
0.099274430 0.458291540 0.192791370
0.094779570 0.228590940 0.313941330
0.331553200 0.658554060 0.528029560
0.848762990 0.307685470 0.564471810
0.849082190 0.383690950 0.939009940
0.098656320 0.308136220 0.693952140
0.099458160 0.386184210 0.812440440
0.847884590 0.536958900 0.949891910
0.098434440 0.542228630 0.822797650
0.850063690 0.464000090 0.561723080
0.844961940 0.228528620 0.942664700
0.099081180 0.464535810 0.692345650
0.094993700 0.229452610 0.814839630
0.348330200 0.307111710 0.062963740
0.349044450 0.384784340 0.444058920
0.598388410 0.307159590 0.192951550
0.599258420 0.383259910 0.317838250
0.354023070 0.540790980 0.435138240
0.606000390 0.538476000 0.308684290
0.350884680 0.458287790 0.066740690
0.344867010 0.229079790 0.442013310
0.600547440 0.458982820 0.195102150
0.594917760 0.228718520 0.313925310
0.348367980 0.307419780 0.564398720
0.349597500 0.383754880 0.939477700
0.598558270 0.307878730 0.693532510
0.599293200 0.385839380 0.812199790
0.349597480 0.536682370 0.950987020
0.597502630 0.540552020 0.822266920
0.349903070 0.463461580 0.562604980
0.344885510 0.228516690 0.942781770
0.600194820 0.464311970 0.692419620
0.594866500 0.229276520 0.814861820
0.599711920 0.659868060 0.742765600
0.359522120 0.594612280 0.519216160
0.111869270 0.589494890 0.211334040
0.333886520 0.177831680 0.541183910
0.083607430 0.176929550 0.215898170
0.362071220 0.588748690 0.046541320
0.125521420 0.599255710 0.753777430
0.333723880 0.176981620 0.041157230
0.083917370 0.178636230 0.714475040
0.853031880 0.594368170 0.525882360
0.614155950 0.589809760 0.210869780
0.833759130 0.178132950 0.541502950
0.583911650 0.177077960 0.215822990
0.862221370 0.589384700 0.044481890
0.593690270 0.595365630 0.742252880
0.833863660 0.177015930 0.041104450
0.583768860 0.178393590 0.714666780
0.012198030 0.593596660 0.151163850
0.933056780 0.174752560 0.601612610
0.182709430 0.173342090 0.155855130
0.262135640 0.593622710 0.106231140
0.038055050 0.623544380 0.730344040
0.932886730 0.173447900 0.101245710
0.183390290 0.175037200 0.654597870
0.944707660 0.621372780 0.522794870
0.513590000 0.593939910 0.151206000
0.433058000 0.174424150 0.601354820
0.682923180 0.173476740 0.155698810
0.762645720 0.593798970 0.104702750
0.432817480 0.173421140 0.101222880
0.683191450 0.174937680 0.654677640
0.450933200 0.725304170 0.642549890
0.453105370 0.683263720 0.642296130
0.802328910 0.674638920 0.721396410
0.363336090 0.678304460 0.391166030
0.556390540 0.680499620 0.878619410
0.123637220 0.668253200 0.554818260
0.441743670 0.786059810 0.652946970
0.572007210 0.763309140 0.520836540
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84838062 0.30712982 0.06289661
0.84877353 0.38513016 0.44461782
0.09832219 0.30701884 0.19301538
0.09849293 0.38315302 0.31785992
0.85622705 0.54158958 0.43674522
0.10349446 0.53734177 0.30713919
0.84834872 0.45830901 0.06569990
0.84490640 0.22932341 0.44215999
0.09927443 0.45829154 0.19279137
0.09477957 0.22859094 0.31394133
0.33155320 0.65855406 0.52802956
0.84876299 0.30768547 0.56447181
0.84908219 0.38369095 0.93900994
0.09865632 0.30813622 0.69395214
0.09945816 0.38618421 0.81244044
0.84788459 0.53695890 0.94989191
0.09843444 0.54222863 0.82279765
0.85006369 0.46400009 0.56172308
0.84496194 0.22852862 0.94266470
0.09908118 0.46453581 0.69234565
0.09499370 0.22945261 0.81483963
0.34833020 0.30711171 0.06296374
0.34904445 0.38478434 0.44405892
0.59838841 0.30715959 0.19295155
0.59925842 0.38325991 0.31783825
0.35402307 0.54079098 0.43513824
0.60600039 0.53847600 0.30868429
0.35088468 0.45828779 0.06674069
0.34486701 0.22907979 0.44201331
0.60054744 0.45898282 0.19510215
0.59491776 0.22871852 0.31392531
0.34836798 0.30741978 0.56439872
0.34959750 0.38375488 0.93947770
0.59855827 0.30787873 0.69353251
0.59929320 0.38583938 0.81219979
0.34959748 0.53668237 0.95098702
0.59750263 0.54055202 0.82226692
0.34990307 0.46346158 0.56260498
0.34488551 0.22851669 0.94278177
0.60019482 0.46431197 0.69241962
0.59486650 0.22927652 0.81486182
0.59971192 0.65986806 0.74276560
0.35952212 0.59461228 0.51921616
0.11186927 0.58949489 0.21133404
0.33388652 0.17783168 0.54118391
0.08360743 0.17692955 0.21589817
0.36207122 0.58874869 0.04654132
0.12552142 0.59925571 0.75377743
0.33372388 0.17698162 0.04115723
0.08391737 0.17863623 0.71447504
0.85303188 0.59436817 0.52588236
0.61415595 0.58980976 0.21086978
0.83375913 0.17813295 0.54150295
0.58391165 0.17707796 0.21582299
0.86222137 0.58938470 0.04448189
0.59369027 0.59536563 0.74225288
0.83386366 0.17701593 0.04110445
0.58376886 0.17839359 0.71466678
0.01219803 0.59359666 0.15116385
0.93305678 0.17475256 0.60161261
0.18270943 0.17334209 0.15585513
0.26213564 0.59362271 0.10623114
0.03805505 0.62354438 0.73034404
0.93288673 0.17344790 0.10124571
0.18339029 0.17503720 0.65459787
0.94470766 0.62137278 0.52279487
0.51359000 0.59393991 0.15120600
0.43305800 0.17442415 0.60135482
0.68292318 0.17347674 0.15569881
0.76264572 0.59379897 0.10470275
0.43281748 0.17342114 0.10122288
0.68319145 0.17493768 0.65467764
0.45093320 0.72530417 0.64254989
0.45310537 0.68326372 0.64229613
0.80232891 0.67463892 0.72139641
0.36333609 0.67830446 0.39116603
0.55639054 0.68049962 0.87861941
0.12363722 0.66825320 0.55481826
0.44174367 0.78605981 0.65294697
0.57200721 0.76330914 0.52083654
position of ions in cartesian coordinates (Angst):
6.50122553 7.77843125 0.68162692
6.50423644 9.75388346 4.81843892
0.75345277 7.77562055 2.09175786
0.75476117 9.70381002 3.44473060
6.56135351 13.71640602 4.73312150
0.79308840 13.60882514 3.32854726
6.50098108 11.60722565 0.71200690
6.47460223 5.80789055 4.79180277
0.76074988 11.60678320 2.08933020
0.72630532 5.78933986 3.40226382
2.54072533 16.67867183 5.72239363
6.50415567 7.79250375 6.11732777
6.50660173 9.71743374 10.17629486
0.75601325 7.80391953 7.52053977
0.76215783 9.78057854 8.80462828
6.49742440 13.59912849 10.29422560
0.75431296 13.73259073 8.91687206
6.51412306 11.75135908 6.08753907
6.47502784 5.78776154 10.21590245
0.75926899 11.76492683 7.50312982
0.72794622 5.81116269 8.83062893
2.66928916 7.77797259 0.68235442
2.67476252 9.74512515 4.81238197
4.58551022 7.77918521 2.09106611
4.59217720 9.70651713 3.44449575
2.71291419 13.69618052 4.71570624
4.64384159 13.63755087 3.34529191
2.68886439 11.60668823 0.72328621
2.64275038 5.80172058 4.79021316
4.60205509 11.62429070 2.11437273
4.55891429 5.79257098 3.40209021
2.66957867 7.78577483 6.11653567
2.67900060 9.71905284 10.18136410
4.58681188 7.79739829 7.51599213
4.59244372 9.77184531 8.80202030
2.67900045 13.59212504 10.30609359
4.57872240 13.69012857 8.91112040
2.68134222 11.73772067 6.09709645
2.64289215 5.78745939 10.21717116
4.59935293 11.75925781 7.50393145
4.55852148 5.80670300 8.83086941
4.59565241 16.71195046 8.04954393
2.75505396 15.05926953 5.62688052
0.85726540 14.92966548 2.29028194
2.55860579 4.50380069 5.86495074
0.64069210 4.48095317 2.33974460
2.77458797 14.91076707 0.50438039
0.96188319 15.17686996 8.16888199
2.55735946 4.48227190 0.44603160
0.64306720 4.52417689 7.74295177
6.53686860 15.05308715 5.69912386
4.70633846 14.93763994 2.28525063
6.38917959 4.51143072 5.86840826
4.47457337 4.48471183 2.33892986
6.60728858 14.92687479 0.48206181
4.54950791 15.07834902 8.04398745
6.38998061 4.48314085 0.44545961
4.47347915 4.51803174 7.74502971
0.09347472 15.03354773 1.63820195
7.15010741 4.42581829 6.51983227
1.40012063 4.39009644 1.68904257
2.00877162 15.03420748 1.15125448
0.29161965 15.79200968 7.91492825
7.14880430 4.39277620 1.09722608
1.40533813 4.43302713 7.09404731
7.23938927 15.73701130 5.66566393
3.93569153 15.04224095 1.63865874
3.31856676 4.41750091 6.51703854
5.23330862 4.39350661 1.68734849
5.84423042 15.03867147 1.13469092
3.31672363 4.39209848 1.09697867
5.23536440 4.43050667 7.09491180
3.45554620 18.36919847 6.96348022
3.47219176 17.30447363 6.96073016
6.14832667 17.08604022 7.81796046
2.78428079 17.17887441 4.23916797
4.26367635 17.23446948 9.52182699
0.94744438 16.92431419 6.01270974
3.38512592 19.90790796 7.07615608
4.38334845 19.33171994 5.64444100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099394E+04 (-0.1160143E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -36654.31608977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81756903
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00549246
eigenvalues EBANDS = -530.54312938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.39371766 eV
energy without entropy = 2099.38822520 energy(sigma->0) = 2099.39188684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237020E+04 (-0.2146966E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -36654.31608977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81756903
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01074263
eigenvalues EBANDS = -2767.56793012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.62583290 eV
energy without entropy = -137.63657554 energy(sigma->0) = -137.62941378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3265812E+03 (-0.3216762E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -36654.31608977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81756903
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03248539
eigenvalues EBANDS = -3094.10595141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20708222 eV
energy without entropy = -464.17459683 energy(sigma->0) = -464.19625376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1323058E+02 (-0.1317950E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -36654.31608977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81756903
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083789
eigenvalues EBANDS = -3107.33817809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.43766140 eV
energy without entropy = -477.40682351 energy(sigma->0) = -477.42738210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4537496E+00 (-0.4535295E+00)
number of electron 326.0000023 magnetization
augmentation part 12.3379064 magnetization
Broyden mixing:
rms(total) = 0.43323E+01 rms(broyden)= 0.43292E+01
rms(prec ) = 0.45325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -36654.31608977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81756903
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03091745
eigenvalues EBANDS = -3107.79184814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.89141102 eV
energy without entropy = -477.86049356 energy(sigma->0) = -477.88110520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2627393E+02 (-0.1473165E+02)
number of electron 326.0000076 magnetization
augmentation part 7.9034043 magnetization
Broyden mixing:
rms(total) = 0.41477E+01 rms(broyden)= 0.41457E+01
rms(prec ) = 0.45486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37044.45654419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92818420
PAW double counting = 19969.89783878 -19301.39509291
entropy T*S EENTRO = 0.01932451
eigenvalues EBANDS = -2711.83559065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.61748363 eV
energy without entropy = -451.63680814 energy(sigma->0) = -451.62392513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2696892E+01 (-0.1343350E+02)
number of electron 326.0000018 magnetization
augmentation part 9.6205701 magnetization
Broyden mixing:
rms(total) = 0.21893E+01 rms(broyden)= 0.21864E+01
rms(prec ) = 0.23259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
1.1619 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37080.18368623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47095470
PAW double counting = 23529.59678226 -22859.16121859
entropy T*S EENTRO = -0.02212204
eigenvalues EBANDS = -2679.23948221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.31437547 eV
energy without entropy = -454.29225343 energy(sigma->0) = -454.30700145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6508749E+01 (-0.9997821E+00)
number of electron 326.0000025 magnetization
augmentation part 9.6610501 magnetization
Broyden mixing:
rms(total) = 0.13534E+01 rms(broyden)= 0.13533E+01
rms(prec ) = 0.14873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
0.4014 0.9539 1.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37130.33272927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33271581
PAW double counting = 29073.74762536 -28404.25974245
entropy T*S EENTRO = -0.01179936
eigenvalues EBANDS = -2626.50609308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.80562635 eV
energy without entropy = -447.79382699 energy(sigma->0) = -447.80169323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1338154E+01 (-0.1648871E+01)
number of electron 326.0000070 magnetization
augmentation part 8.8411060 magnetization
Broyden mixing:
rms(total) = 0.11992E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.12565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
1.9729 0.9689 0.3893 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37155.94466481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61145395
PAW double counting = 34819.08085570 -34150.78051951
entropy T*S EENTRO = 0.02686212
eigenvalues EBANDS = -2604.68585625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46747216 eV
energy without entropy = -446.49433428 energy(sigma->0) = -446.47642620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7880130E+00 (-0.4238865E+00)
number of electron 326.0000065 magnetization
augmentation part 8.8454813 magnetization
Broyden mixing:
rms(total) = 0.10704E+01 rms(broyden)= 0.10695E+01
rms(prec ) = 0.11230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
1.9291 0.9669 0.3997 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37157.93685393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65300480
PAW double counting = 34946.49852287 -34277.95440633
entropy T*S EENTRO = 0.02695050
eigenvalues EBANDS = -2602.19107365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67945911 eV
energy without entropy = -445.70640961 energy(sigma->0) = -445.68844261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5238714E+00 (-0.3796892E-01)
number of electron 326.0000069 magnetization
augmentation part 8.8592614 magnetization
Broyden mixing:
rms(total) = 0.97269E+00 rms(broyden)= 0.97226E+00
rms(prec ) = 0.10314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
1.6691 1.0332 1.0332 0.9256 0.4041 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37157.24341082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54447080
PAW double counting = 34685.96574020 -34017.17717388
entropy T*S EENTRO = 0.00502808
eigenvalues EBANDS = -2602.47463874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15558772 eV
energy without entropy = -445.16061580 energy(sigma->0) = -445.15726374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6146671E+00 (-0.7683249E+00)
number of electron 326.0000025 magnetization
augmentation part 9.6451925 magnetization
Broyden mixing:
rms(total) = 0.10081E+01 rms(broyden)= 0.99586E+00
rms(prec ) = 0.11194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.1899 1.0299 1.0299 0.7657 0.7657 0.3919 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37159.82126982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75018374
PAW double counting = 33621.57242411 -32952.07104636
entropy T*S EENTRO = 0.00403218
eigenvalues EBANDS = -2599.19964114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54092065 eV
energy without entropy = -444.54495284 energy(sigma->0) = -444.54226472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2152769E+00 (-0.5555670E+00)
number of electron 326.0000066 magnetization
augmentation part 8.9367063 magnetization
Broyden mixing:
rms(total) = 0.61669E+00 rms(broyden)= 0.60325E+00
rms(prec ) = 0.65829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.3003 1.1629 1.1629 0.8008 0.5615 0.5615 0.3908 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37160.03978657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24681220
PAW double counting = 34764.04971254 -34094.71480369
entropy T*S EENTRO = 0.01338176
eigenvalues EBANDS = -2600.10535658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32564371 eV
energy without entropy = -444.33902547 energy(sigma->0) = -444.33010430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3760466E+00 (-0.1386856E+00)
number of electron 326.0000053 magnetization
augmentation part 9.1623011 magnetization
Broyden mixing:
rms(total) = 0.10909E+00 rms(broyden)= 0.10557E+00
rms(prec ) = 0.10928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
2.3309 1.1900 1.1900 1.0834 0.5997 0.5997 0.6381 0.3846 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37163.44715227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16585441
PAW double counting = 34607.42468865 -33937.93561606
entropy T*S EENTRO = -0.04455780
eigenvalues EBANDS = -2596.33721065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94959709 eV
energy without entropy = -443.90503928 energy(sigma->0) = -443.93474449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3923899E-01 (-0.7626861E-02)
number of electron 326.0000050 magnetization
augmentation part 9.2397501 magnetization
Broyden mixing:
rms(total) = 0.17129E+00 rms(broyden)= 0.17035E+00
rms(prec ) = 0.18367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
2.3198 1.5817 1.5817 0.8110 0.8110 0.7877 0.5970 0.5970 0.3873 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37164.34217797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17292124
PAW double counting = 34692.90354903 -34023.38582902
entropy T*S EENTRO = -0.06150890
eigenvalues EBANDS = -2595.50018710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98883608 eV
energy without entropy = -443.92732718 energy(sigma->0) = -443.96833311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1631580E-02 (-0.2034529E-02)
number of electron 326.0000051 magnetization
augmentation part 9.2068697 magnetization
Broyden mixing:
rms(total) = 0.89167E-01 rms(broyden)= 0.89123E-01
rms(prec ) = 0.97020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
2.2458 1.9674 1.9674 0.9226 0.9226 0.9730 0.5718 0.5718 0.6098 0.3861
0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37166.88363062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29424052
PAW double counting = 34817.10501345 -34147.60702100
entropy T*S EENTRO = -0.05373667
eigenvalues EBANDS = -2593.06972998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99046766 eV
energy without entropy = -443.93673099 energy(sigma->0) = -443.97255544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9057438E-02 (-0.4590277E-03)
number of electron 326.0000049 magnetization
augmentation part 9.2407563 magnetization
Broyden mixing:
rms(total) = 0.14907E+00 rms(broyden)= 0.14889E+00
rms(prec ) = 0.16571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.4696 1.9036 1.5372 1.5372 0.9924 0.8781 0.8781 0.5887 0.5887 0.6681
0.3865 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37168.73937447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36048747
PAW double counting = 34856.92743090 -34187.41548627
entropy T*S EENTRO = -0.06221761
eigenvalues EBANDS = -2591.29476175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99952510 eV
energy without entropy = -443.93730749 energy(sigma->0) = -443.97878590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8756571E-02 (-0.5729272E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1429301 magnetization
Broyden mixing:
rms(total) = 0.74644E-01 rms(broyden)= 0.71637E-01
rms(prec ) = 0.79367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
2.5324 1.9127 1.9127 1.4642 1.1259 0.9450 0.9450 0.5901 0.5901 0.3250
0.3867 0.5508 0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37168.91625956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43782400
PAW double counting = 34887.89910423 -34218.40065102
entropy T*S EENTRO = -0.03113040
eigenvalues EBANDS = -2591.20405242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99076853 eV
energy without entropy = -443.95963813 energy(sigma->0) = -443.98039173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6546788E-02 (-0.2389827E-03)
number of electron 326.0000054 magnetization
augmentation part 9.1648026 magnetization
Broyden mixing:
rms(total) = 0.20171E-01 rms(broyden)= 0.20125E-01
rms(prec ) = 0.22438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
2.7613 2.5280 1.3560 1.3560 1.0255 1.0255 1.1187 1.1187 0.5942 0.5942
0.5915 0.5915 0.3866 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37169.81175322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46074051
PAW double counting = 34893.32813435 -34223.83096681
entropy T*S EENTRO = -0.03990763
eigenvalues EBANDS = -2590.32795914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99731532 eV
energy without entropy = -443.95740768 energy(sigma->0) = -443.98401277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2965870E-02 (-0.7855643E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1876653 magnetization
Broyden mixing:
rms(total) = 0.33488E-01 rms(broyden)= 0.33025E-01
rms(prec ) = 0.37164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.8829 2.4158 1.5407 1.5407 1.2088 1.2088 0.9308 0.9308 0.5946 0.5946
0.8876 0.3250 0.3866 0.5925 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37170.59691588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46801569
PAW double counting = 34893.01492871 -34223.51826483
entropy T*S EENTRO = -0.04795794
eigenvalues EBANDS = -2589.54448357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00028119 eV
energy without entropy = -443.95232325 energy(sigma->0) = -443.98429521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4688836E-03 (-0.4126622E-04)
number of electron 326.0000053 magnetization
augmentation part 9.1778455 magnetization
Broyden mixing:
rms(total) = 0.93137E-02 rms(broyden)= 0.91925E-02
rms(prec ) = 0.10688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.8487 2.2462 1.4841 1.4841 1.4671 0.9228 0.9228 1.0282 1.0282 0.5946
0.5946 0.7938 0.3250 0.3866 0.6012 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37170.67402404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47190576
PAW double counting = 34894.48624405 -34224.99417819
entropy T*S EENTRO = -0.04418006
eigenvalues EBANDS = -2589.47091422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00075007 eV
energy without entropy = -443.95657001 energy(sigma->0) = -443.98602338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1391498E-02 (-0.1445639E-04)
number of electron 326.0000053 magnetization
augmentation part 9.1778383 magnetization
Broyden mixing:
rms(total) = 0.94194E-02 rms(broyden)= 0.94159E-02
rms(prec ) = 0.10799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.8587 2.5475 2.5475 1.3053 1.3053 1.1536 1.1536 1.2041 0.9319 0.9319
0.5948 0.5948 0.8463 0.3250 0.3866 0.5976 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37170.89103194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47720258
PAW double counting = 34895.42293813 -34225.93484677
entropy T*S EENTRO = -0.04421377
eigenvalues EBANDS = -2589.25658644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00214157 eV
energy without entropy = -443.95792780 energy(sigma->0) = -443.98740364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1818980E-02 (-0.3870013E-04)
number of electron 326.0000053 magnetization
augmentation part 9.1691285 magnetization
Broyden mixing:
rms(total) = 0.97712E-02 rms(broyden)= 0.95632E-02
rms(prec ) = 0.10560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
4.4191 2.7350 2.2930 1.5042 1.5042 1.0597 1.0597 1.0573 1.0573 0.8638
0.8638 0.5946 0.5946 0.8262 0.3250 0.3866 0.5976 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.32246344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48912849
PAW double counting = 34898.25676524 -34228.77223406
entropy T*S EENTRO = -0.04113613
eigenvalues EBANDS = -2588.83841729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00396055 eV
energy without entropy = -443.96282442 energy(sigma->0) = -443.99024851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3664778E-03 (-0.8207368E-05)
number of electron 326.0000053 magnetization
augmentation part 9.1737288 magnetization
Broyden mixing:
rms(total) = 0.21162E-02 rms(broyden)= 0.20329E-02
rms(prec ) = 0.22044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
4.7170 2.7692 2.4125 1.5335 1.5335 0.9491 0.9491 1.0422 1.0422 0.9676
0.9676 0.5946 0.5946 0.3250 0.3866 0.8068 0.8068 0.5962 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.40042944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48482683
PAW double counting = 34894.73056094 -34225.24514753
entropy T*S EENTRO = -0.04268580
eigenvalues EBANDS = -2588.75584867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00432703 eV
energy without entropy = -443.96164123 energy(sigma->0) = -443.99009843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1692140E-03 (-0.2336212E-05)
number of electron 326.0000053 magnetization
augmentation part 9.1747910 magnetization
Broyden mixing:
rms(total) = 0.27790E-02 rms(broyden)= 0.27619E-02
rms(prec ) = 0.30672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
5.7258 2.8420 2.2383 1.6240 1.6240 1.1711 1.1711 1.3259 1.0893 1.0893
0.8966 0.8966 0.9146 0.9146 0.5947 0.5947 0.3250 0.3866 0.5970 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.42080819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48346356
PAW double counting = 34893.85320503 -34224.36720295
entropy T*S EENTRO = -0.04301375
eigenvalues EBANDS = -2588.73453657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00449624 eV
energy without entropy = -443.96148249 energy(sigma->0) = -443.99015832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1955594E-03 (-0.5345965E-05)
number of electron 326.0000053 magnetization
augmentation part 9.1720763 magnetization
Broyden mixing:
rms(total) = 0.39167E-02 rms(broyden)= 0.38723E-02
rms(prec ) = 0.42877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
5.8791 2.9788 2.2920 2.0574 1.3843 1.3843 1.1419 1.1419 1.1151 0.9325
0.9325 0.8363 0.8363 0.5946 0.5946 0.3250 0.3866 0.7492 0.7492 0.5979
0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.41746513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48205238
PAW double counting = 34894.25283367 -34224.76554527
entropy T*S EENTRO = -0.04202136
eigenvalues EBANDS = -2588.73894272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00469180 eV
energy without entropy = -443.96267044 energy(sigma->0) = -443.99068468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1739060E-04 (-0.7895844E-06)
number of electron 326.0000053 magnetization
augmentation part 9.1734747 magnetization
Broyden mixing:
rms(total) = 0.10446E-02 rms(broyden)= 0.10239E-02
rms(prec ) = 0.11040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
6.3495 2.9503 2.4726 2.4726 1.3232 1.3232 1.0360 1.0360 1.2117 1.0347
1.0347 0.5946 0.5946 0.8806 0.8806 0.8883 0.8797 0.8797 0.3250 0.3866
0.5976 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.41384793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48068600
PAW double counting = 34893.27015776 -34223.78210121
entropy T*S EENTRO = -0.04253487
eigenvalues EBANDS = -2588.74146557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00470919 eV
energy without entropy = -443.96217432 energy(sigma->0) = -443.99053090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3167973E-04 (-0.9842485E-06)
number of electron 326.0000053 magnetization
augmentation part 9.1735649 magnetization
Broyden mixing:
rms(total) = 0.58501E-03 rms(broyden)= 0.58330E-03
rms(prec ) = 0.65908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
6.9861 2.8893 2.6058 2.6058 1.4175 1.4175 1.4590 1.0503 1.0503 0.9604
0.9604 0.9195 0.9195 0.5946 0.5946 0.3250 0.3866 1.0446 0.5976 0.5976
0.8510 0.7837 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.40734174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47985505
PAW double counting = 34893.09052884 -34223.60173447
entropy T*S EENTRO = -0.04253128
eigenvalues EBANDS = -2588.74791391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00474087 eV
energy without entropy = -443.96220959 energy(sigma->0) = -443.99056378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2272503E-04 (-0.2791642E-06)
number of electron 326.0000053 magnetization
augmentation part 9.1734698 magnetization
Broyden mixing:
rms(total) = 0.72914E-03 rms(broyden)= 0.72907E-03
rms(prec ) = 0.80667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
7.1078 2.8332 2.5331 2.5331 1.6020 1.4632 1.4632 1.0356 1.0356 1.0277
1.0277 1.1437 0.9184 0.9184 0.5946 0.5946 0.3250 0.3866 0.8484 0.8484
0.5976 0.5976 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.41673825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48009467
PAW double counting = 34893.50598158 -34224.01731019
entropy T*S EENTRO = -0.04250819
eigenvalues EBANDS = -2588.73867984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00476360 eV
energy without entropy = -443.96225540 energy(sigma->0) = -443.99059420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1465390E-04 (-0.1059594E-06)
number of electron 326.0000053 magnetization
augmentation part 9.1737091 magnetization
Broyden mixing:
rms(total) = 0.18676E-03 rms(broyden)= 0.17794E-03
rms(prec ) = 0.20415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
7.2470 2.8078 2.8078 2.1673 1.6334 1.4416 1.4416 1.0792 1.0792 1.1706
1.1706 1.0541 1.0541 0.5946 0.5946 0.3250 0.3866 0.9451 0.9451 0.5976
0.5976 0.8898 0.8898 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.42215125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48016564
PAW double counting = 34893.49699937 -34224.00833506
entropy T*S EENTRO = -0.04259746
eigenvalues EBANDS = -2588.73325613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00477825 eV
energy without entropy = -443.96218079 energy(sigma->0) = -443.99057910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1134354E-04 (-0.6213550E-07)
number of electron 326.0000053 magnetization
augmentation part 9.1737281 magnetization
Broyden mixing:
rms(total) = 0.14488E-03 rms(broyden)= 0.14315E-03
rms(prec ) = 0.16080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
7.4305 3.0627 3.0627 2.1332 1.9466 1.9466 1.7578 1.0502 1.0502 1.2522
1.2522 1.0342 1.0342 0.5946 0.5946 0.3250 0.3866 0.9178 0.9178 1.0470
0.5976 0.5976 0.8367 0.8367 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.42754686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48038583
PAW double counting = 34893.55741939 -34224.06891529
entropy T*S EENTRO = -0.04261121
eigenvalues EBANDS = -2588.72791809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00478959 eV
energy without entropy = -443.96217839 energy(sigma->0) = -443.99058586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1551165E-04 (-0.8070884E-07)
number of electron 326.0000053 magnetization
augmentation part 9.1736780 magnetization
Broyden mixing:
rms(total) = 0.17216E-03 rms(broyden)= 0.17213E-03
rms(prec ) = 0.18387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
7.5038 3.3548 2.6133 2.6133 2.0662 1.5729 1.4319 1.4319 1.0759 1.0759
1.2224 1.2224 1.0244 1.0244 0.5946 0.5946 0.3250 0.3866 0.9219 0.9219
0.5976 0.5976 0.8043 0.8043 0.8864 0.8864 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.42966538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48028519
PAW double counting = 34893.59887513 -34224.11050372
entropy T*S EENTRO = -0.04260167
eigenvalues EBANDS = -2588.72559128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00480510 eV
energy without entropy = -443.96220343 energy(sigma->0) = -443.99060455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2343928E-05 (-0.2915585E-07)
number of electron 326.0000053 magnetization
augmentation part 9.1736780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22474.34252243
-Hartree energ DENC = -37171.42848379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47999759
PAW double counting = 34893.35244573 -34223.86390412
entropy T*S EENTRO = -0.04265859
eigenvalues EBANDS = -2588.72660091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00480745 eV
energy without entropy = -443.96214886 energy(sigma->0) = -443.99058792
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7654 2 -89.7979 3 -89.7664 4 -89.7747 5 -89.9101
6 -89.9287 7 -89.6563 8 -90.1140 9 -89.6583 10 -90.1064
11 -90.4221 12 -89.7439 13 -89.7780 14 -89.7521 15 -89.8239
16 -89.9088 17 -89.9238 18 -89.7429 19 -90.1018 20 -89.7514
21 -90.1117 22 -89.7640 23 -89.8142 24 -89.7647 25 -89.7660
26 -90.0151 27 -89.9066 28 -89.6236 29 -90.1170 30 -89.6438
31 -90.1068 32 -89.7494 33 -89.7776 34 -89.7510 35 -89.8216
36 -89.8545 37 -90.0025 38 -89.7717 39 -90.1015 40 -89.7829
41 -90.1133 42 -90.2715 43 -76.5217 44 -76.7282 45 -76.8947
46 -76.8971 47 -76.6259 48 -76.5134 49 -76.8960 50 -76.8973
51 -76.4345 52 -76.6762 53 -76.8899 54 -76.8947 55 -76.6987
56 -76.5104 57 -76.8958 58 -76.8929 59 -39.9323 60 -40.1992
61 -40.2308 62 -39.8409 63 -40.7831 64 -40.2263 65 -40.2049
66 -40.2453 67 -39.8362 68 -40.2072 69 -40.2268 70 -39.8778
71 -40.2293 72 -40.1990 73 -37.7142 74 -67.9066 75 -80.6466
76 -80.5582 77 -80.3742 78 -80.9922 79 -78.8304 80 -78.5291
E-fermi : -0.7969 XC(G=0): -5.5515 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.9526 2.00000
3 -24.6526 2.00000
4 -24.3946 2.00000
5 -22.3305 2.00000
6 -21.6360 2.00000
7 -21.5924 2.00000
8 -21.5049 2.00000
9 -21.1030 2.00000
10 -21.1029 2.00000
11 -21.1005 2.00000
12 -21.0991 2.00000
13 -20.9455 2.00000
14 -20.9327 2.00000
15 -20.8941 2.00000
16 -20.7221 2.00000
17 -20.6625 2.00000
18 -20.6432 2.00000
19 -20.6023 2.00000
20 -20.5488 2.00000
21 -20.5115 2.00000
22 -20.3451 2.00000
23 -16.0343 2.00000
24 -12.2829 2.00000
25 -11.6007 2.00000
26 -11.2857 2.00000
27 -11.2071 2.00000
28 -10.8734 2.00000
29 -10.8541 2.00000
30 -10.6521 2.00000
31 -10.5474 2.00000
32 -10.3681 2.00000
33 -10.3520 2.00000
34 -10.2491 2.00000
35 -10.2366 2.00000
36 -10.1486 2.00000
37 -10.1385 2.00000
38 -10.0147 2.00000
39 -9.9740 2.00000
40 -9.9646 2.00000
41 -9.6479 2.00000
42 -9.6138 2.00000
43 -9.5682 2.00000
44 -9.5460 2.00000
45 -9.4368 2.00000
46 -9.3416 2.00000
47 -9.2458 2.00000
48 -9.0853 2.00000
49 -9.0031 2.00000
50 -8.8036 2.00000
51 -8.7775 2.00000
52 -8.6290 2.00000
53 -8.5955 2.00000
54 -8.3988 2.00000
55 -8.2590 2.00000
56 -8.0721 2.00000
57 -8.0016 2.00000
58 -7.8810 2.00000
59 -7.7326 2.00000
60 -7.7155 2.00000
61 -7.6067 2.00000
62 -7.5580 2.00000
63 -7.5006 2.00000
64 -7.4557 2.00000
65 -7.0702 2.00000
66 -7.0412 2.00000
67 -6.9645 2.00000
68 -6.9249 2.00000
69 -6.8859 2.00000
70 -6.8319 2.00000
71 -6.8170 2.00000
72 -6.7612 2.00000
73 -6.7083 2.00000
74 -6.6515 2.00000
75 -6.6120 2.00000
76 -6.5525 2.00000
77 -6.4376 2.00000
78 -6.2894 2.00000
79 -6.2186 2.00000
80 -6.1606 2.00000
81 -5.9168 2.00000
82 -5.7915 2.00000
83 -5.7499 2.00000
84 -5.6741 2.00000
85 -5.6476 2.00000
86 -5.6289 2.00000
87 -5.5990 2.00000
88 -5.5455 2.00000
89 -5.4867 2.00000
90 -5.4338 2.00000
91 -5.2936 2.00000
92 -5.2665 2.00000
93 -5.1706 2.00000
94 -5.0708 2.00000
95 -4.9919 2.00000
96 -4.9346 2.00000
97 -4.9211 2.00000
98 -4.9190 2.00000
99 -4.9120 2.00000
100 -4.8101 2.00000
101 -4.7527 2.00000
102 -4.7031 2.00000
103 -4.6665 2.00000
104 -4.6278 2.00000
105 -4.6186 2.00000
106 -4.5839 2.00000
107 -4.5581 2.00000
108 -4.5414 2.00000
109 -4.5050 2.00000
110 -4.4625 2.00000
111 -4.4383 2.00000
112 -4.4022 2.00000
113 -4.3715 2.00000
114 -4.3320 2.00000
115 -4.3195 2.00000
116 -4.3019 2.00000
117 -4.1584 2.00000
118 -4.1255 2.00000
119 -4.0471 2.00000
120 -4.0368 2.00000
121 -4.0021 2.00000
122 -3.9781 2.00000
123 -3.9284 2.00000
124 -3.6922 2.00000
125 -3.6464 2.00000
126 -3.6444 2.00000
127 -3.6286 2.00000
128 -3.5249 2.00000
129 -3.4675 2.00000
130 -3.4154 2.00000
131 -3.4026 2.00000
132 -3.3809 2.00000
133 -3.3696 2.00000
134 -3.1174 2.00000
135 -3.0779 2.00000
136 -2.9712 2.00000
137 -2.7346 2.00000
138 -2.5655 2.00000
139 -2.5530 2.00000
140 -2.4700 2.00000
141 -2.3750 2.00000
142 -2.3119 2.00000
143 -2.2529 2.00000
144 -2.2449 2.00000
145 -2.2323 2.00000
146 -2.2087 2.00000
147 -2.1723 2.00000
148 -2.1574 2.00000
149 -2.1352 2.00000
150 -2.0910 2.00000
151 -2.0233 2.00000
152 -1.9875 2.00000
153 -1.8843 2.00000
154 -1.8669 2.00000
155 -1.7317 2.00000
156 -1.7158 2.00000
157 -1.6774 2.00000
158 -1.5623 2.00000
159 -1.4202 2.00010
160 -1.3681 2.00041
161 -1.0817 2.06175
162 -0.8844 1.66735
163 -0.7551 0.65459
164 -0.5647 -0.06956
165 0.3887 -0.00000
166 0.7091 -0.00000
167 0.7152 -0.00000
168 0.7750 -0.00000
169 0.7828 -0.00000
170 0.7839 -0.00000
171 0.9681 -0.00000
172 0.9940 -0.00000
173 1.0345 -0.00000
174 1.0760 -0.00000
175 1.1302 -0.00000
176 1.2754 -0.00000
177 1.2942 -0.00000
178 1.4462 -0.00000
179 1.6437 -0.00000
180 1.6815 -0.00000
181 1.7825 -0.00000
182 1.7875 -0.00000
183 2.1459 -0.00000
184 2.1514 -0.00000
185 2.2159 -0.00000
186 2.2950 -0.00000
187 2.3191 -0.00000
188 2.3584 -0.00000
189 2.4754 -0.00000
190 2.5155 -0.00000
191 2.5335 -0.00000
192 2.5588 -0.00000
193 2.5950 -0.00000
194 2.6231 -0.00000
195 2.6566 -0.00000
196 2.8829 -0.00000
197 2.8875 -0.00000
198 2.9450 -0.00000
199 3.0732 -0.00000
200 3.2132 -0.00000
201 3.2401 -0.00000
202 3.2481 -0.00000
203 3.2753 -0.00000
204 3.2816 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2169 2.00000
2 -24.9525 2.00000
3 -24.6520 2.00000
4 -24.3942 2.00000
5 -22.3302 2.00000
6 -21.4790 2.00000
7 -21.4765 2.00000
8 -21.4455 2.00000
9 -21.4432 2.00000
10 -21.3533 2.00000
11 -21.3066 2.00000
12 -20.9436 2.00000
13 -20.7840 2.00000
14 -20.7811 2.00000
15 -20.7449 2.00000
16 -20.7414 2.00000
17 -20.7266 2.00000
18 -20.6420 2.00000
19 -20.5537 2.00000
20 -20.5312 2.00000
21 -20.5105 2.00000
22 -20.4764 2.00000
23 -16.0336 2.00000
24 -11.7553 2.00000
25 -11.7487 2.00000
26 -11.1293 2.00000
27 -11.1148 2.00000
28 -10.9046 2.00000
29 -10.8658 2.00000
30 -10.7489 2.00000
31 -10.7408 2.00000
32 -10.6712 2.00000
33 -10.5617 2.00000
34 -10.4901 2.00000
35 -10.4518 2.00000
36 -10.2828 2.00000
37 -10.2245 2.00000
38 -10.2129 2.00000
39 -10.1862 2.00000
40 -9.6928 2.00000
41 -9.6543 2.00000
42 -9.6255 2.00000
43 -9.5210 2.00000
44 -9.4983 2.00000
45 -9.4038 2.00000
46 -9.3356 2.00000
47 -9.3207 2.00000
48 -9.3169 2.00000
49 -9.2664 2.00000
50 -8.6288 2.00000
51 -8.5982 2.00000
52 -8.5772 2.00000
53 -8.3851 2.00000
54 -8.3789 2.00000
55 -8.2980 2.00000
56 -8.1995 2.00000
57 -7.9900 2.00000
58 -7.8763 2.00000
59 -7.6992 2.00000
60 -7.4672 2.00000
61 -7.4576 2.00000
62 -7.4008 2.00000
63 -7.3704 2.00000
64 -7.2689 2.00000
65 -7.2377 2.00000
66 -7.0881 2.00000
67 -6.8967 2.00000
68 -6.8340 2.00000
69 -6.8014 2.00000
70 -6.7001 2.00000
71 -6.6065 2.00000
72 -6.5544 2.00000
73 -6.4926 2.00000
74 -6.4245 2.00000
75 -6.2925 2.00000
76 -6.0034 2.00000
77 -5.9550 2.00000
78 -5.9137 2.00000
79 -5.8704 2.00000
80 -5.8091 2.00000
81 -5.7710 2.00000
82 -5.7601 2.00000
83 -5.6770 2.00000
84 -5.6320 2.00000
85 -5.5593 2.00000
86 -5.5125 2.00000
87 -5.4360 2.00000
88 -5.3820 2.00000
89 -5.3597 2.00000
90 -5.3085 2.00000
91 -5.2966 2.00000
92 -5.2579 2.00000
93 -5.2238 2.00000
94 -5.1809 2.00000
95 -5.1165 2.00000
96 -5.0847 2.00000
97 -4.9406 2.00000
98 -4.9207 2.00000
99 -4.9050 2.00000
100 -4.8916 2.00000
101 -4.8668 2.00000
102 -4.8321 2.00000
103 -4.8235 2.00000
104 -4.8029 2.00000
105 -4.7155 2.00000
106 -4.6321 2.00000
107 -4.6106 2.00000
108 -4.6070 2.00000
109 -4.5439 2.00000
110 -4.5057 2.00000
111 -4.4799 2.00000
112 -4.4360 2.00000
113 -4.3983 2.00000
114 -4.3739 2.00000
115 -4.2603 2.00000
116 -4.2441 2.00000
117 -4.2194 2.00000
118 -4.1800 2.00000
119 -4.1342 2.00000
120 -4.1029 2.00000
121 -3.9937 2.00000
122 -3.9801 2.00000
123 -3.8939 2.00000
124 -3.8610 2.00000
125 -3.8242 2.00000
126 -3.7787 2.00000
127 -3.7527 2.00000
128 -3.7324 2.00000
129 -3.6014 2.00000
130 -3.5639 2.00000
131 -3.3678 2.00000
132 -3.3495 2.00000
133 -3.2738 2.00000
134 -3.2613 2.00000
135 -3.1818 2.00000
136 -3.1772 2.00000
137 -3.0175 2.00000
138 -3.0088 2.00000
139 -2.9985 2.00000
140 -2.9675 2.00000
141 -2.9466 2.00000
142 -2.8232 2.00000
143 -2.8034 2.00000
144 -2.7193 2.00000
145 -2.5997 2.00000
146 -2.5303 2.00000
147 -2.3007 2.00000
148 -2.2571 2.00000
149 -2.2534 2.00000
150 -2.1424 2.00000
151 -2.1342 2.00000
152 -2.0819 2.00000
153 -2.0761 2.00000
154 -1.9642 2.00000
155 -1.9605 2.00000
156 -1.8382 2.00000
157 -1.8359 2.00000
158 -1.7672 2.00000
159 -1.7453 2.00000
160 -1.7130 2.00000
161 -1.6436 2.00000
162 -1.6151 2.00000
163 -1.4047 2.00015
164 -0.7539 0.64517
165 0.4532 -0.00000
166 0.4665 -0.00000
167 0.9249 -0.00000
168 0.9341 -0.00000
169 1.6174 -0.00000
170 1.6385 -0.00000
171 1.6941 -0.00000
172 1.6988 -0.00000
173 1.7112 -0.00000
174 1.7379 -0.00000
175 1.8659 -0.00000
176 1.8699 -0.00000
177 2.0602 -0.00000
178 2.0715 -0.00000
179 2.2739 -0.00000
180 2.2940 -0.00000
181 2.3276 -0.00000
182 2.3327 -0.00000
183 2.4429 -0.00000
184 2.4497 -0.00000
185 2.4623 -0.00000
186 2.4675 -0.00000
187 2.4840 -0.00000
188 2.4956 -0.00000
189 2.6784 -0.00000
190 2.6832 -0.00000
191 2.7049 -0.00000
192 2.7247 -0.00000
193 2.8882 -0.00000
194 2.9103 -0.00000
195 3.4128 -0.00000
196 3.4136 -0.00000
197 3.4938 -0.00000
198 3.5008 -0.00000
199 3.5704 -0.00000
200 3.5902 -0.00000
201 3.5964 -0.00000
202 3.6102 -0.00000
203 3.6990 -0.00000
204 3.7176 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.9520 2.00000
3 -24.6523 2.00000
4 -24.3943 2.00000
5 -22.3302 2.00000
6 -21.6200 2.00000
7 -21.6092 2.00000
8 -21.5045 2.00000
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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 144.55666 144.55666 144.55666
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Hartree 32846.56854-27561.06812 31885.82265 93.64599 -95.96733 -63.16086
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Total -5.1527087 -15.2785332 -19.2651754 -0.3348571 -2.1633840 -0.4358066
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.338E-04 0.169E-02 0.376E-04
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.645E+01 -.467E-04 0.134E-02 -.243E-03
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0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.208E+02 0.637E+01 -.519E-04 0.114E-02 -.109E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.232E-04 0.146E-02 0.322E-03
0.402E+02 -.862E+02 0.310E+02 -.453E+02 0.871E+02 -.355E+02 0.511E+01 -.950E+00 0.450E+01 0.523E-04 -.493E-03 0.100E-04
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0.416E+02 -.855E+02 -.290E+02 -.467E+02 0.866E+02 0.334E+02 0.510E+01 -.109E+01 -.444E+01 -.696E-04 -.488E-03 -.439E-05
0.502E+02 -.120E+03 -.188E+01 -.578E+02 0.127E+03 -.102E+01 0.636E+01 -.623E+01 0.256E+01 -.125E-05 -.558E-03 0.851E-04
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0.372E+02 -.827E+02 0.296E+02 -.424E+02 0.836E+02 -.340E+02 0.511E+01 -.956E+00 0.442E+01 0.580E-04 -.495E-03 0.804E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.837E+00 -.467E+01 -.105E-04 0.278E-03 0.207E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.128E-04 0.214E-03 -.314E-04
0.350E+02 -.850E+02 -.336E+02 -.401E+02 0.861E+02 0.381E+02 0.508E+01 -.100E+01 -.447E+01 -.395E-04 -.490E-03 -.293E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.356E+02 -.530E+01 0.868E+00 -.469E+01 0.545E-05 0.201E-03 -.270E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.842E+00 0.465E+01 -.138E-04 0.268E-03 0.540E-04
0.134E+02 -.132E+03 -.168E+02 -.135E+02 0.138E+03 0.169E+02 0.565E-01 -.595E+01 0.394E-01 -.314E-03 -.142E-02 0.501E-03
0.265E+02 -.469E+03 -.368E+02 -.287E+02 0.468E+03 0.392E+02 0.215E+01 0.125E+01 -.249E+01 -.615E-03 -.468E-02 0.112E-02
-.206E+03 -.754E+03 -.642E+02 0.247E+03 0.767E+03 0.572E+02 -.419E+02 -.131E+02 0.700E+01 0.989E-03 -.397E-02 0.105E-02
-.182E+02 -.755E+03 0.344E+03 0.267E+02 0.772E+03 -.389E+03 -.850E+01 -.164E+02 0.453E+02 -.101E-02 -.463E-02 -.137E-02
0.455E+02 -.784E+03 -.334E+03 -.561E+02 0.801E+03 0.377E+03 0.108E+02 -.167E+02 -.433E+02 0.144E-03 -.354E-02 0.119E-02
0.188E+03 -.743E+03 0.465E+02 -.226E+03 0.754E+03 -.377E+02 0.384E+02 -.113E+02 -.911E+01 -.727E-03 -.398E-02 0.191E-03
0.112E+03 -.835E+03 -.164E+03 -.116E+03 0.847E+03 0.169E+03 0.377E+01 -.116E+02 -.535E+01 -.371E-02 0.169E-02 0.602E-02
-.173E+03 -.750E+03 0.253E+03 0.178E+03 0.751E+03 -.260E+03 -.555E+01 -.236E+00 0.736E+01 0.317E-02 -.278E-02 -.431E-02
-----------------------------------------------------------------------------------------------
-.680E+02 0.838E+01 0.125E+02 -.114E-12 -.114E-11 -.284E-12 0.680E+02 -.834E+01 -.125E+02 -.261E-02 -.481E-01 0.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50123 7.77843 0.68163 -0.001309 0.003949 0.019088
6.50424 9.75388 4.81844 -0.006170 0.005231 -0.010607
0.75345 7.77562 2.09176 -0.002660 0.000425 -0.021317
0.75476 9.70381 3.44473 0.001336 -0.006756 0.008907
6.56135 13.71641 4.73312 -0.045060 -0.121167 -0.070682
0.79309 13.60883 3.32855 0.043994 0.047380 0.102843
6.50098 11.60723 0.71201 0.044333 0.013138 -0.024358
6.47460 5.80789 4.79180 0.001962 -0.004626 -0.004110
0.76075 11.60678 2.08933 0.022838 0.010847 0.006067
0.72631 5.78934 3.40226 0.001766 -0.007304 0.003704
2.54073 16.67867 5.72239 -0.035500 -0.406406 0.481853
6.50416 7.79250 6.11733 -0.000188 -0.001852 0.020761
6.50660 9.71743 10.17629 0.001356 -0.026091 -0.006279
0.75601 7.80392 7.52054 -0.000456 -0.009867 -0.032220
0.76216 9.78058 8.80463 0.000925 0.014694 0.030459
6.49742 13.59913 10.29423 0.134472 0.092181 -0.152189
0.75431 13.73259 8.91687 0.094494 -0.357353 0.133020
6.51412 11.75136 6.08754 0.004533 0.014020 0.022071
6.47503 5.78776 10.21590 -0.000222 -0.003673 0.001204
0.75927 11.76493 7.50313 0.007904 0.218050 0.086050
0.72795 5.81116 8.83063 0.001117 -0.017915 0.010891
2.66929 7.77797 0.68235 0.003394 0.001015 0.017175
2.67476 9.74513 4.81238 0.001746 0.055742 0.001068
4.58551 7.77919 2.09107 0.001093 -0.004640 -0.022286
4.59218 9.70652 3.44450 -0.002929 -0.030220 0.012856
2.71291 13.69618 4.71571 0.049357 -0.129654 -0.083779
4.64384 13.63755 3.34529 -0.045344 0.037681 0.097358
2.68886 11.60669 0.72329 -0.024987 0.002108 -0.024334
2.64275 5.80172 4.79021 0.004074 -0.004393 -0.006243
4.60206 11.62429 2.11437 -0.004789 -0.008037 -0.036362
4.55891 5.79257 3.40209 0.002706 -0.007447 0.004530
2.66958 7.78577 6.11654 0.006435 0.014748 0.015952
2.67900 9.71905 10.18136 -0.004669 -0.013869 -0.004441
4.58681 7.79740 7.51599 -0.000464 0.002624 -0.020055
4.59244 9.77185 8.80202 -0.003582 0.014882 0.014736
2.67900 13.59213 10.30609 -0.123245 0.047424 -0.081643
4.57872 13.69013 8.91112 -0.035774 -0.138801 0.067185
2.68134 11.73772 6.09710 -0.028752 0.131452 -0.007178
2.64289 5.78746 10.21717 0.003183 -0.006443 -0.001409
4.59935 11.75926 7.50393 -0.008966 0.027013 0.003168
4.55852 5.80670 8.83087 0.005109 -0.008083 0.005298
4.59565 16.71195 8.04954 -0.118020 -0.103917 0.000007
2.75505 15.05927 5.62688 -0.196890 -0.341328 0.111554
0.85727 14.92967 2.29028 0.002311 0.034097 0.012944
2.55861 4.50380 5.86495 0.000571 -0.002162 -0.002671
0.64069 4.48095 2.33974 0.002392 -0.003366 0.006475
2.77459 14.91077 0.50438 0.035247 0.008625 0.015742
0.96188 15.17687 8.16888 1.188563 -1.025528 0.368438
2.55736 4.48227 0.44603 0.001240 -0.006000 -0.006443
0.64307 4.52418 7.74295 0.001657 -0.008185 0.003054
6.53687 15.05309 5.69912 -0.022765 -0.029582 0.025269
4.70634 14.93764 2.28525 0.030981 0.018859 -0.004290
6.38918 4.51143 5.86841 0.000977 -0.003106 -0.004967
4.47457 4.48471 2.33893 0.001490 -0.004034 0.007377
6.60729 14.92687 0.48206 -0.026472 0.015821 0.018627
4.54951 15.07835 8.04399 0.064926 -0.272906 0.074344
6.38998 4.48314 0.44546 0.002758 -0.004269 -0.008292
4.47348 4.51803 7.74503 0.002118 -0.004289 0.005193
0.09347 15.03355 1.63820 -0.022877 -0.020799 -0.012697
7.15011 4.42582 6.51983 0.002206 0.003534 -0.000403
1.40012 4.39010 1.68904 0.000722 0.003149 -0.000966
2.00877 15.03421 1.15125 0.008216 -0.012307 -0.007320
0.29162 15.79201 7.91493 -1.287034 1.033938 -0.343731
7.14880 4.39278 1.09723 0.000580 0.003374 -0.000938
1.40534 4.43303 7.09405 0.002606 -0.000415 -0.002820
7.23939 15.73701 5.66566 -0.027026 0.073558 -0.048589
3.93569 15.04224 1.63866 -0.025282 -0.013402 0.023156
3.31857 4.41750 6.51704 0.003959 0.004448 0.000009
5.23331 4.39351 1.68735 0.001153 0.005333 0.000847
5.84423 15.03867 1.13469 -0.032061 0.039132 0.039764
3.31672 4.39210 1.09698 0.000768 0.004944 0.000229
5.23536 4.43051 7.09491 0.002261 0.000520 -0.001375
3.45555 18.36920 6.96348 -0.097134 -0.075717 0.152447
3.47219 17.30447 6.96073 -0.052129 -0.002844 -0.100825
6.14833 17.08604 7.81796 -0.209104 0.049612 -0.001480
2.78428 17.17887 4.23917 -0.058953 0.408011 -0.222548
4.26368 17.23447 9.52183 0.153356 0.014716 0.077076
0.94744 16.92431 6.01271 0.353415 0.011400 -0.354035
3.38513 19.90791 7.07616 0.373129 0.026739 -0.532533
4.38335 19.33172 5.64444 -0.124920 0.734338 0.157621
-----------------------------------------------------------------------------------
total drift: 0.010056 -0.005107 -0.003412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0048074482 eV
energy without entropy= -443.9621488630 energy(sigma->0) = -443.99058792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.166 1.794
6 0.710 0.924 0.152 1.786
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.629 0.952 0.481 2.061
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.711 0.923 0.152 1.786
17 0.705 0.915 0.168 1.787
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.703 0.914 0.171 1.787
27 0.711 0.920 0.152 1.783
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.711 0.923 0.152 1.786
37 0.703 0.919 0.173 1.794
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.628 0.956 0.487 2.072
43 1.236 2.978 0.005 4.219
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.242 2.970 0.010 4.223
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.978 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.157 0.007 0.001 0.164
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.005 0.000 0.141
74 0.963 2.269 0.008 3.240
75 1.472 3.751 0.005 5.229
76 1.475 3.753 0.006 5.234
77 1.474 3.751 0.006 5.231
78 1.472 3.751 0.005 5.227
79 1.498 3.571 0.002 5.071
80 1.500 3.558 0.001 5.060
--------------------------------------------------
tot 61.83 110.41 5.02 177.26
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 834.747
User time (sec): 832.743
System time (sec): 2.004
Elapsed time (sec): 834.969
Maximum memory used (kb): 1595396.
Average memory used (kb): N/A
Minor page faults: 186699
Major page faults: 0
Voluntary context switches: 10556