./iterations/neb0_image01_iter4_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 08:41:45
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 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.65 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.351 0.657 0.520- 76 1.58 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.64 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.109 0.596 0.744- 63 0.97 17 1.64
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.65
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.019 0.622 0.738- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.728 0.641- 74 1.08
74 0.471 0.685 0.633- 73 1.08 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.390 0.680 0.387- 11 1.58
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.62
79 0.422 0.793 0.667- 80 1.59
80 0.576 0.796 0.569- 79 1.59
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)
0.847782580 0.306651930 0.063446860
0.848080070 0.385023200 0.444650370
0.097592910 0.306682060 0.193238800
0.098025480 0.382893990 0.318113070
0.853635500 0.540669760 0.434732850
0.103348460 0.537080610 0.308569150
0.849176840 0.457863070 0.065199570
0.844096360 0.228821610 0.441974540
0.099010830 0.458108100 0.193077960
0.094151980 0.228200440 0.314291970
0.350623710 0.657008390 0.519669600
0.847579160 0.307303000 0.564173980
0.849096720 0.383001540 0.938932860
0.097653010 0.307361630 0.693095730
0.098878780 0.385280610 0.812046530
0.849851060 0.536551520 0.949270290
0.098035770 0.540460670 0.822134390
0.849698590 0.463871420 0.562953390
0.844093000 0.228084440 0.942808380
0.098743310 0.463951570 0.692921930
0.094070020 0.228839940 0.815076260
0.347513130 0.306603440 0.063462520
0.348430090 0.384763310 0.444330140
0.597682030 0.306528400 0.192977380
0.598463790 0.382749140 0.317734370
0.355398350 0.538850320 0.433203680
0.605281590 0.536933340 0.307257690
0.348573830 0.457774630 0.065579340
0.344307440 0.228728270 0.441947440
0.599447590 0.457885170 0.192431440
0.594227060 0.228025570 0.313978230
0.347773540 0.307168680 0.564244500
0.348387520 0.382963840 0.939077760
0.597704100 0.307365240 0.693259670
0.598788680 0.385162230 0.812627770
0.347466770 0.536472680 0.950110500
0.597119160 0.538880660 0.824291150
0.349176130 0.463212160 0.563658350
0.343954760 0.228052810 0.942860760
0.599587390 0.463529130 0.692582810
0.594008360 0.228847420 0.815185180
0.604007280 0.658178300 0.740691750
0.360946870 0.592856330 0.518661380
0.111634260 0.589504420 0.212826740
0.333231310 0.177605450 0.541636440
0.083134790 0.176554590 0.216064160
0.360461170 0.588589820 0.045963870
0.108899870 0.595571940 0.743892890
0.333075650 0.176419420 0.041117790
0.083296660 0.177850280 0.714997030
0.842484890 0.595725390 0.516580370
0.613979840 0.588587020 0.209826010
0.833266190 0.177774560 0.541868270
0.583334740 0.176342800 0.215858760
0.862003080 0.589070370 0.044333360
0.591472310 0.594034550 0.742835240
0.833353050 0.176461980 0.041111430
0.583217290 0.177890930 0.715040950
0.011762330 0.593090390 0.152622860
0.932549060 0.174515770 0.602064950
0.182110910 0.173060200 0.155881150
0.261089810 0.593151410 0.106214620
0.018615390 0.622108330 0.738009400
0.932185960 0.173131680 0.101498650
0.182625680 0.174512600 0.654892380
0.939313150 0.620827550 0.519074050
0.512457550 0.592788310 0.151156620
0.432401510 0.174344270 0.601890600
0.682196950 0.172939270 0.155528760
0.762045310 0.593036430 0.104762770
0.432115830 0.172974420 0.101278140
0.682536310 0.174607280 0.654894130
0.458539040 0.727541790 0.640755140
0.470703150 0.685157050 0.633181090
0.807732680 0.672073810 0.721110450
0.389763380 0.680380760 0.386903000
0.561998110 0.681015330 0.874825890
0.146018260 0.670436140 0.537421540
0.422487540 0.793078160 0.667235670
0.576480050 0.796439250 0.568563850
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)
0.84778258 0.30665193 0.06344686
0.84808007 0.38502320 0.44465037
0.09759291 0.30668206 0.19323880
0.09802548 0.38289399 0.31811307
0.85363550 0.54066976 0.43473285
0.10334846 0.53708061 0.30856915
0.84917684 0.45786307 0.06519957
0.84409636 0.22882161 0.44197454
0.09901083 0.45810810 0.19307796
0.09415198 0.22820044 0.31429197
0.35062371 0.65700839 0.51966960
0.84757916 0.30730300 0.56417398
0.84909672 0.38300154 0.93893286
0.09765301 0.30736163 0.69309573
0.09887878 0.38528061 0.81204653
0.84985106 0.53655152 0.94927029
0.09803577 0.54046067 0.82213439
0.84969859 0.46387142 0.56295339
0.84409300 0.22808444 0.94280838
0.09874331 0.46395157 0.69292193
0.09407002 0.22883994 0.81507626
0.34751313 0.30660344 0.06346252
0.34843009 0.38476331 0.44433014
0.59768203 0.30652840 0.19297738
0.59846379 0.38274914 0.31773437
0.35539835 0.53885032 0.43320368
0.60528159 0.53693334 0.30725769
0.34857383 0.45777463 0.06557934
0.34430744 0.22872827 0.44194744
0.59944759 0.45788517 0.19243144
0.59422706 0.22802557 0.31397823
0.34777354 0.30716868 0.56424450
0.34838752 0.38296384 0.93907776
0.59770410 0.30736524 0.69325967
0.59878868 0.38516223 0.81262777
0.34746677 0.53647268 0.95011050
0.59711916 0.53888066 0.82429115
0.34917613 0.46321216 0.56365835
0.34395476 0.22805281 0.94286076
0.59958739 0.46352913 0.69258281
0.59400836 0.22884742 0.81518518
0.60400728 0.65817830 0.74069175
0.36094687 0.59285633 0.51866138
0.11163426 0.58950442 0.21282674
0.33323131 0.17760545 0.54163644
0.08313479 0.17655459 0.21606416
0.36046117 0.58858982 0.04596387
0.10889987 0.59557194 0.74389289
0.33307565 0.17641942 0.04111779
0.08329666 0.17785028 0.71499703
0.84248489 0.59572539 0.51658037
0.61397984 0.58858702 0.20982601
0.83326619 0.17777456 0.54186827
0.58333474 0.17634280 0.21585876
0.86200308 0.58907037 0.04433336
0.59147231 0.59403455 0.74283524
0.83335305 0.17646198 0.04111143
0.58321729 0.17789093 0.71504095
0.01176233 0.59309039 0.15262286
0.93254906 0.17451577 0.60206495
0.18211091 0.17306020 0.15588115
0.26108981 0.59315141 0.10621462
0.01861539 0.62210833 0.73800940
0.93218596 0.17313168 0.10149865
0.18262568 0.17451260 0.65489238
0.93931315 0.62082755 0.51907405
0.51245755 0.59278831 0.15115662
0.43240151 0.17434427 0.60189060
0.68219695 0.17293927 0.15552876
0.76204531 0.59303643 0.10476277
0.43211583 0.17297442 0.10127814
0.68253631 0.17460728 0.65489413
0.45853904 0.72754179 0.64075514
0.47070315 0.68515705 0.63318109
0.80773268 0.67207381 0.72111045
0.38976338 0.68038076 0.38690300
0.56199811 0.68101533 0.87482589
0.14601826 0.67043614 0.53742154
0.42248754 0.79307816 0.66723567
0.57648005 0.79643925 0.56856385
position of ions in cartesian coordinates (Angst):
6.49664269 7.76632811 0.68759012
6.49892238 9.75117457 4.81879167
0.74786423 7.76709119 2.09417912
0.75117906 9.69724977 3.44747405
6.54149420 13.69311048 4.71131293
0.79196958 13.60221094 3.34404411
6.50732704 11.59593168 0.70658469
6.46839482 5.79518186 4.78979300
0.75872989 11.60213736 2.09243605
0.72149604 5.77944998 3.40606379
2.68686455 16.63952589 5.63179457
6.49508386 7.78281724 6.11410011
6.50671308 9.69997360 10.17545953
0.74832478 7.78430211 7.51125863
0.75771798 9.75769378 8.80035938
6.51249366 13.58881111 10.28748894
0.75125791 13.68781502 8.90968414
6.51132527 11.74810036 6.10087226
6.46836907 5.77651214 10.21745954
0.75667986 11.75013025 7.50937512
0.72086797 5.79564609 8.83319335
2.66302787 7.76510004 0.68775983
2.67005462 9.74459254 4.81532125
4.58009716 7.76319956 2.09134604
4.58608787 9.69358127 3.44336998
2.72345310 13.64703097 4.69474091
4.63833335 13.59848116 3.32983147
2.67115612 11.59369183 0.71070036
2.63846234 5.79281791 4.78949931
4.59362683 11.59649139 2.08542955
4.55362138 5.77502119 3.40266371
2.66502341 7.77941542 6.11486435
2.66972840 9.69901880 10.17702985
4.58026629 7.78439354 7.51303529
4.58857753 9.75469567 8.80665843
2.66267261 13.58681439 10.29659452
4.57578383 13.64779937 8.93305751
2.67577160 11.73140381 6.10851209
2.63575972 5.77571108 10.21802720
4.59469813 11.73943145 7.50569998
4.55194546 5.79583553 8.83437374
4.62856819 16.66915526 8.02706907
2.76597196 15.01479798 5.62086823
0.85546450 14.92990684 2.30645872
2.55358485 4.49807115 5.86985493
0.63707021 4.47145686 2.34154348
2.76224999 14.90674350 0.49812241
0.83451059 15.08357407 8.06176066
2.55239201 4.46803351 0.44560418
0.63831064 4.50427176 7.74860871
6.45604596 15.08746037 5.59831578
4.70498891 14.90667259 2.27393903
6.38540214 4.50235406 5.87236733
4.47015245 4.46609302 2.33931751
6.60561580 14.91891400 0.48045215
4.53251146 15.04463782 8.05029863
6.38606776 4.46911140 0.44553526
4.46925241 4.50530127 7.74908469
0.09013591 15.02072584 1.65401362
7.14621670 4.41982129 6.52473440
1.39553411 4.38295724 1.68932455
2.00075732 15.02227124 1.15107545
0.14265160 15.75563999 7.99799975
7.14343423 4.38476755 1.09996726
1.39947885 4.41974101 7.09723899
7.19805060 15.72320270 5.62534044
3.92701345 15.01307530 1.63812359
3.31353601 4.41547785 6.52284492
5.22774345 4.37989454 1.68550561
5.83962942 15.01935923 1.13534138
3.31134682 4.38078476 1.09757754
5.23034400 4.42213889 7.09725796
3.51383052 18.42586888 6.94403005
3.60704531 17.35242448 6.86194810
6.18973630 17.02107573 7.81486144
2.98679576 17.23145920 4.19296841
4.30664772 17.24753045 9.48071562
1.11895253 16.97959977 5.82417696
3.23756427 20.08565610 7.23100644
4.41762427 20.17077973 6.16167427
--------------------------------------------------------------------------------------------------------
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 : 1704
total energy-change (2. order) : 0.2089817E+04 (-0.1160667E+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 = 21717.60050327
-Hartree energ DENC = -35899.87658668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80717951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00128368
eigenvalues EBANDS = -537.80309363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.81663905 eV
energy without entropy = 2089.81535537 energy(sigma->0) = 2089.81621115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230643E+04 (-0.2142977E+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 = 21717.60050327
-Hartree energ DENC = -35899.87658668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80717951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659937
eigenvalues EBANDS = -2768.45123590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.82618754 eV
energy without entropy = -140.83278691 energy(sigma->0) = -140.82838733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3205100E+03 (-0.3170121E+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 = 21717.60050327
-Hartree energ DENC = -35899.87658668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80717951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02216711
eigenvalues EBANDS = -3088.93244689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.33616501 eV
energy without entropy = -461.31399790 energy(sigma->0) = -461.32877598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1352175E+02 (-0.1331501E+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 = 21717.60050327
-Hartree energ DENC = -35899.87658668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80717951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.06305662
eigenvalues EBANDS = -3102.41330269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.85791032 eV
energy without entropy = -474.79485370 energy(sigma->0) = -474.83689145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5159014E+00 (-0.5140777E+00)
number of electron 325.9999782 magnetization
augmentation part 12.2588628 magnetization
Broyden mixing:
rms(total) = 0.43057E+01 rms(broyden)= 0.43027E+01
rms(prec ) = 0.44980E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -35899.87658668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80717951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.05643740
eigenvalues EBANDS = -3102.93582331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.37381173 eV
energy without entropy = -475.31737432 energy(sigma->0) = -475.35499926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2336912E+02 (-0.2018408E+02)
number of electron 325.9999809 magnetization
augmentation part 7.9163130 magnetization
Broyden mixing:
rms(total) = 0.40148E+01 rms(broyden)= 0.40129E+01
rms(prec ) = 0.44075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5528
0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36286.69190920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70145569
PAW double counting = 19968.02263675 -19299.42604321
entropy T*S EENTRO = 0.01734035
eigenvalues EBANDS = -2713.11054480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.00468694 eV
energy without entropy = -452.02202729 energy(sigma->0) = -452.01046705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1866615E+01 (-0.1285962E+02)
number of electron 325.9999820 magnetization
augmentation part 9.6756175 magnetization
Broyden mixing:
rms(total) = 0.22848E+01 rms(broyden)= 0.22821E+01
rms(prec ) = 0.24341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.1607 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36332.85963721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26099492
PAW double counting = 23658.48451197 -22987.89984717
entropy T*S EENTRO = -0.02241721
eigenvalues EBANDS = -2669.31728492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.87130214 eV
energy without entropy = -453.84888493 energy(sigma->0) = -453.86382974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7624899E+01 (-0.9744963E+00)
number of electron 325.9999818 magnetization
augmentation part 9.7170645 magnetization
Broyden mixing:
rms(total) = 0.14116E+01 rms(broyden)= 0.14115E+01
rms(prec ) = 0.15646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
0.4029 0.9470 2.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36381.19318430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23559134
PAW double counting = 29135.95396062 -28466.43068454
entropy T*S EENTRO = -0.01822880
eigenvalues EBANDS = -2617.27623475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24640294 eV
energy without entropy = -446.22817415 energy(sigma->0) = -446.24032668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1542444E+01 (-0.4269804E+01)
number of electron 325.9999805 magnetization
augmentation part 8.6049138 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14507E+01
rms(prec ) = 0.15686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
1.9782 0.9666 0.3694 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36409.29816909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13018202
PAW double counting = 35136.72678753 -34468.57565854
entropy T*S EENTRO = -0.07337592
eigenvalues EBANDS = -2596.18099077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.78884730 eV
energy without entropy = -447.71547138 energy(sigma->0) = -447.76438866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1159107E+01 (-0.3509569E+00)
number of electron 325.9999812 magnetization
augmentation part 8.8273443 magnetization
Broyden mixing:
rms(total) = 0.10633E+01 rms(broyden)= 0.10616E+01
rms(prec ) = 0.11107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
1.9749 0.9546 0.4039 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36409.69788027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80279526
PAW double counting = 35051.91381979 -34383.41445472
entropy T*S EENTRO = 0.02628804
eigenvalues EBANDS = -2594.74268548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.62973990 eV
energy without entropy = -446.65602794 energy(sigma->0) = -446.63850258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2107482E+00 (-0.1777310E-01)
number of electron 325.9999811 magnetization
augmentation part 8.8550693 magnetization
Broyden mixing:
rms(total) = 0.99345E+00 rms(broyden)= 0.99339E+00
rms(prec ) = 0.10426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
1.8830 1.0303 1.0303 0.8921 0.4216 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36407.30121849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84672233
PAW double counting = 34959.10885309 -34290.48989575
entropy T*S EENTRO = 0.02677825
eigenvalues EBANDS = -2597.09260861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41899171 eV
energy without entropy = -446.44576996 energy(sigma->0) = -446.42791779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8382994E+00 (-0.7271518E-01)
number of electron 325.9999810 magnetization
augmentation part 8.8743760 magnetization
Broyden mixing:
rms(total) = 0.67935E+00 rms(broyden)= 0.67929E+00
rms(prec ) = 0.73068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.1347 2.1347 1.0968 1.0968 0.4417 0.5590 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36400.65325096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88285546
PAW double counting = 34172.95472111 -33503.89809184
entropy T*S EENTRO = 0.01887782
eigenvalues EBANDS = -2603.36818134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58069228 eV
energy without entropy = -445.59957010 energy(sigma->0) = -445.58698489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6812476E+00 (-0.1956836E+00)
number of electron 325.9999812 magnetization
augmentation part 8.9793439 magnetization
Broyden mixing:
rms(total) = 0.37104E+00 rms(broyden)= 0.37083E+00
rms(prec ) = 0.42090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.3442 1.4060 1.4060 0.8723 0.8723 0.7045 0.4518 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36393.92923391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33595219
PAW double counting = 33880.80159665 -33211.15205614
entropy T*S EENTRO = 0.00362959
eigenvalues EBANDS = -2610.44171052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89944466 eV
energy without entropy = -444.90307425 energy(sigma->0) = -444.90065452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1791702E+00 (-0.2270892E-01)
number of electron 325.9999811 magnetization
augmentation part 8.9857849 magnetization
Broyden mixing:
rms(total) = 0.30224E+00 rms(broyden)= 0.30213E+00
rms(prec ) = 0.35417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.4444 1.4688 1.4688 1.0025 1.0025 0.8738 0.4418 0.5192 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36401.40271628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26761189
PAW double counting = 34255.96907115 -33586.36898300
entropy T*S EENTRO = 0.00392982
eigenvalues EBANDS = -2602.67156551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72027445 eV
energy without entropy = -444.72420427 energy(sigma->0) = -444.72158439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.2358881E+00 (-0.7769752E-02)
number of electron 325.9999811 magnetization
augmentation part 9.0087031 magnetization
Broyden mixing:
rms(total) = 0.25439E+00 rms(broyden)= 0.25438E+00
rms(prec ) = 0.30499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.4624 1.8684 1.8684 1.0750 1.0750 0.8170 0.6082 0.6082 0.4478 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36409.16626464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16966361
PAW double counting = 34599.77407895 -33930.17721219
entropy T*S EENTRO = 0.01791206
eigenvalues EBANDS = -2594.58494166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48438639 eV
energy without entropy = -444.50229845 energy(sigma->0) = -444.49035708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9989347E-01 (-0.1203509E+00)
number of electron 325.9999814 magnetization
augmentation part 9.2563068 magnetization
Broyden mixing:
rms(total) = 0.31315E+00 rms(broyden)= 0.30825E+00
rms(prec ) = 0.32484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
2.3860 1.6696 1.6696 0.9735 0.9735 1.0278 0.7580 0.4537 0.5191 0.5089
0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36419.72483564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11291667
PAW double counting = 34786.69268124 -34117.09745497
entropy T*S EENTRO = -0.03916927
eigenvalues EBANDS = -2583.81100844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38449292 eV
energy without entropy = -444.34532365 energy(sigma->0) = -444.37143650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5065882E-01 (-0.6912433E-01)
number of electron 325.9999812 magnetization
augmentation part 9.0272116 magnetization
Broyden mixing:
rms(total) = 0.26601E+00 rms(broyden)= 0.26224E+00
rms(prec ) = 0.30841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.4379 1.8597 1.8597 1.0951 0.9694 0.9694 0.7180 0.7180 0.4452 0.5874
0.5874 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36416.49520762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25880740
PAW double counting = 34776.78943207 -34107.22109130
entropy T*S EENTRO = 0.01681076
eigenvalues EBANDS = -2587.26628053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43515174 eV
energy without entropy = -444.45196250 energy(sigma->0) = -444.44075533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3891656E-01 (-0.2357015E-02)
number of electron 325.9999813 magnetization
augmentation part 9.0250235 magnetization
Broyden mixing:
rms(total) = 0.25408E+00 rms(broyden)= 0.25402E+00
rms(prec ) = 0.29335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.0178 2.0178 2.1856 1.8156 1.0376 1.0376 0.8699 0.8699 0.4415 0.5493
0.5493 0.6559 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36421.67982046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33695734
PAW double counting = 34918.44683822 -34248.90628254
entropy T*S EENTRO = 0.00491030
eigenvalues EBANDS = -2582.08121550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39623518 eV
energy without entropy = -444.40114547 energy(sigma->0) = -444.39787194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7136105E-01 (-0.3544488E-01)
number of electron 325.9999814 magnetization
augmentation part 9.1743761 magnetization
Broyden mixing:
rms(total) = 0.69651E-01 rms(broyden)= 0.60937E-01
rms(prec ) = 0.64229E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.0729 2.0729 2.3235 2.3235 0.9944 0.9944 0.9066 0.9066 0.6983 0.6983
0.5198 0.5198 0.4365 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36429.31530110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29962698
PAW double counting = 34953.59124006 -34284.02580087
entropy T*S EENTRO = -0.01882902
eigenvalues EBANDS = -2574.33818766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32487413 eV
energy without entropy = -444.30604510 energy(sigma->0) = -444.31859779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2361907E-01 (-0.1366124E-02)
number of electron 325.9999814 magnetization
augmentation part 9.1745569 magnetization
Broyden mixing:
rms(total) = 0.39826E-01 rms(broyden)= 0.39422E-01
rms(prec ) = 0.42230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.1434 2.1434 2.3672 2.3672 1.0797 1.0797 0.9080 0.9080 0.6627 0.6627
0.7204 0.5346 0.5346 0.4390 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36432.36683104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34726503
PAW double counting = 34981.53648751 -34311.97682371
entropy T*S EENTRO = -0.01939406
eigenvalues EBANDS = -2571.35157440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34849320 eV
energy without entropy = -444.32909914 energy(sigma->0) = -444.34202851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.9682244E-04 (-0.2027570E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1568988 magnetization
Broyden mixing:
rms(total) = 0.96333E-02 rms(broyden)= 0.94041E-02
rms(prec ) = 0.10175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.2237 2.2237 2.3204 2.3204 1.2053 1.2053 0.9395 0.9395 0.7706 0.7706
0.6677 0.6677 0.5289 0.5289 0.4391 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36434.13693044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39525617
PAW double counting = 35000.25250607 -34330.70479809
entropy T*S EENTRO = -0.02137870
eigenvalues EBANDS = -2569.61542885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34839638 eV
energy without entropy = -444.32701767 energy(sigma->0) = -444.34127014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1709851E-02 (-0.6389827E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1375026 magnetization
Broyden mixing:
rms(total) = 0.45201E-01 rms(broyden)= 0.44999E-01
rms(prec ) = 0.49490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.2775 2.2775 2.5692 2.5692 1.2180 1.2180 1.0548 1.0548 0.7362 0.7362
0.8900 0.8900 0.7618 0.5320 0.5320 0.4386 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36435.31275211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43218522
PAW double counting = 35005.77648473 -34336.24184637
entropy T*S EENTRO = -0.02423103
eigenvalues EBANDS = -2568.46232415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35010623 eV
energy without entropy = -444.32587520 energy(sigma->0) = -444.34202922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1032805E-02 (-0.1649789E-03)
number of electron 325.9999814 magnetization
augmentation part 9.1442732 magnetization
Broyden mixing:
rms(total) = 0.24505E-01 rms(broyden)= 0.24480E-01
rms(prec ) = 0.27070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.3002 2.3002 2.5020 2.5020 1.5705 1.5705 1.0691 1.0691 0.7334 0.7334
0.8647 0.8647 0.6583 0.6583 0.5294 0.5294 0.4388 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36436.77397403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45048108
PAW double counting = 34979.07642637 -34309.54431257
entropy T*S EENTRO = -0.02294158
eigenvalues EBANDS = -2567.01713019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34907342 eV
energy without entropy = -444.32613184 energy(sigma->0) = -444.34142623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9969122E-03 (-0.1295001E-04)
number of electron 325.9999814 magnetization
augmentation part 9.1432365 magnetization
Broyden mixing:
rms(total) = 0.25350E-01 rms(broyden)= 0.25349E-01
rms(prec ) = 0.28540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
3.0922 2.2814 2.2814 2.4854 1.6646 1.6646 1.0983 1.0983 1.0228 0.7586
0.7586 0.7916 0.7916 0.6970 0.6970 0.5317 0.5317 0.4387 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36437.16628135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45508908
PAW double counting = 34965.72732922 -34296.19394435
entropy T*S EENTRO = -0.02313717
eigenvalues EBANDS = -2566.63150325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35007034 eV
energy without entropy = -444.32693317 energy(sigma->0) = -444.34235795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2600245E-05 (-0.1388355E-04)
number of electron 325.9999814 magnetization
augmentation part 9.1541212 magnetization
Broyden mixing:
rms(total) = 0.36350E-02 rms(broyden)= 0.25470E-02
rms(prec ) = 0.28478E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
3.4394 2.2793 2.2793 2.4788 1.9353 1.1984 1.1984 1.1002 1.1002 0.9455
0.8962 0.8962 0.7298 0.7298 0.6906 0.6906 0.5315 0.5315 0.4387 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36438.48017027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45968145
PAW double counting = 34963.96577134 -34294.43278769
entropy T*S EENTRO = -0.02125645
eigenvalues EBANDS = -2565.32368359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35006774 eV
energy without entropy = -444.32881129 energy(sigma->0) = -444.34298225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6657045E-03 (-0.9665053E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1561276 magnetization
Broyden mixing:
rms(total) = 0.28455E-02 rms(broyden)= 0.27132E-02
rms(prec ) = 0.29623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
3.5938 2.2836 2.2836 2.3891 2.2956 1.2091 1.2091 1.0524 1.0524 1.0179
1.0179 0.7460 0.7460 0.7784 0.7784 0.6825 0.6825 0.5315 0.5315 0.4387
0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36438.90002321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46058577
PAW double counting = 34962.32368809 -34292.79011211
entropy T*S EENTRO = -0.02098022
eigenvalues EBANDS = -2564.90626924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35073344 eV
energy without entropy = -444.32975322 energy(sigma->0) = -444.34374003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1331942E-03 (-0.1693489E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1580434 magnetization
Broyden mixing:
rms(total) = 0.60843E-02 rms(broyden)= 0.60592E-02
rms(prec ) = 0.66929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
3.7295 2.2916 2.2916 2.5837 1.8485 1.8485 1.6931 1.1722 1.1722 1.0875
1.0875 0.8484 0.8484 0.7375 0.7375 0.7052 0.7052 0.6954 0.5316 0.5316
0.4387 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36439.15715346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45877395
PAW double counting = 34963.10199187 -34293.56748415
entropy T*S EENTRO = -0.02072950
eigenvalues EBANDS = -2564.64864283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35086663 eV
energy without entropy = -444.33013714 energy(sigma->0) = -444.34395680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7625280E-04 (-0.2507411E-05)
number of electron 325.9999814 magnetization
augmentation part 9.1585606 magnetization
Broyden mixing:
rms(total) = 0.58914E-02 rms(broyden)= 0.58902E-02
rms(prec ) = 0.65561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
3.9973 2.2973 2.2973 2.5670 2.2282 2.2282 1.3024 1.1633 1.1633 1.1023
1.1023 0.7415 0.7415 0.8889 0.8889 0.7931 0.7931 0.6874 0.6874 0.5316
0.5316 0.4387 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36439.46156635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45711466
PAW double counting = 34964.84688223 -34295.31092038
entropy T*S EENTRO = -0.02070954
eigenvalues EBANDS = -2564.34412097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35094289 eV
energy without entropy = -444.33023334 energy(sigma->0) = -444.34403970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5192852E-04 (-0.4402781E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1588483 magnetization
Broyden mixing:
rms(total) = 0.63892E-02 rms(broyden)= 0.63884E-02
rms(prec ) = 0.71628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
4.5776 2.9303 2.2888 2.2888 2.4441 1.9720 1.4262 1.4262 1.0879 1.0879
1.1609 1.0618 1.0618 0.7394 0.7394 0.8400 0.8400 0.7073 0.7073 0.7204
0.5316 0.5316 0.4387 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36439.71313902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45875893
PAW double counting = 34966.08551276 -34296.54948314
entropy T*S EENTRO = -0.02065789
eigenvalues EBANDS = -2564.09436393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35099482 eV
energy without entropy = -444.33033692 energy(sigma->0) = -444.34410885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2169650E-04 (-0.6395717E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1580959 magnetization
Broyden mixing:
rms(total) = 0.48558E-02 rms(broyden)= 0.48536E-02
rms(prec ) = 0.54542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
4.9810 2.9182 2.2911 2.2911 2.2508 1.8939 1.3676 1.3676 1.3402 1.0794
1.0794 1.0774 1.0774 0.7383 0.7383 0.9098 0.9098 0.8103 0.8103 0.4387
0.5316 0.5316 0.6888 0.6888 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36439.89539522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46004344
PAW double counting = 34967.03093932 -34297.49472050
entropy T*S EENTRO = -0.02076259
eigenvalues EBANDS = -2563.91349845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35101651 eV
energy without entropy = -444.33025392 energy(sigma->0) = -444.34409565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9020307E-05 (-0.3886396E-06)
number of electron 325.9999814 magnetization
augmentation part 9.1580959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21717.60050327
-Hartree energ DENC = -36439.91175362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46054462
PAW double counting = 34966.73519701 -34297.19933443
entropy T*S EENTRO = -0.02093690
eigenvalues EBANDS = -2563.89711970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35102553 eV
energy without entropy = -444.33008863 energy(sigma->0) = -444.34404657
--------------------------------------------------------------------------------------------------------
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 -89.5380 2 -89.5873 3 -89.5392 4 -89.5515 5 -89.6918
6 -89.7085 7 -89.4099 8 -89.8860 9 -89.4215 10 -89.8781
11 -90.5147 12 -89.5127 13 -89.5537 14 -89.5143 15 -89.5922
16 -89.6625 17 -89.6721 18 -89.5288 19 -89.8769 20 -89.5268
21 -89.8856 22 -89.5366 23 -89.5934 24 -89.5371 25 -89.5474
26 -89.8451 27 -89.6702 28 -89.3950 29 -89.8881 30 -89.3997
31 -89.8795 32 -89.5153 33 -89.5520 34 -89.5168 35 -89.5994
36 -89.6356 37 -89.8206 38 -89.5596 39 -89.8763 40 -89.5591
41 -89.8864 42 -90.5158 43 -76.5987 44 -76.5640 45 -76.6845
46 -76.6892 47 -76.4817 48 -76.3536 49 -76.6882 50 -76.6847
51 -76.3178 52 -76.5278 53 -76.6824 54 -76.6867 55 -76.5054
56 -76.5343 57 -76.6883 58 -76.6825 59 -39.7779 60 -39.9890
61 -40.0242 62 -39.7059 63 -40.3962 64 -40.0204 65 -39.9939
66 -40.2241 67 -39.7074 68 -39.9955 69 -40.0197 70 -39.6685
71 -40.0228 72 -39.9898 73 -38.3189 74 -68.4200 75 -80.9001
76 -80.7046 77 -80.5910 78 -80.8310 79 -80.2684 80 -79.9723
E-fermi : -0.4881 XC(G=0): -5.5768 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2453 2.00000
2 -25.2054 2.00000
3 -24.6728 2.00000
4 -24.6350 2.00000
5 -24.6150 2.00000
6 -21.4255 2.00000
7 -21.3824 2.00000
8 -21.3294 2.00000
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10 -20.8931 2.00000
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14 -20.7721 2.00000
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18 -20.6026 2.00000
19 -20.5680 2.00000
20 -20.4514 2.00000
21 -20.3902 2.00000
22 -20.1805 2.00000
23 -16.3069 2.00000
24 -12.0679 2.00000
25 -11.4047 2.00000
26 -11.0808 2.00000
27 -10.9930 2.00000
28 -10.7043 2.00000
29 -10.6883 2.00000
30 -10.4445 2.00000
31 -10.3807 2.00000
32 -10.2201 2.00000
33 -10.1839 2.00000
34 -10.0543 2.00000
35 -10.0365 2.00000
36 -9.9459 2.00000
37 -9.9412 2.00000
38 -9.8187 2.00000
39 -9.7669 2.00000
40 -9.7545 2.00000
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49 -8.7972 2.00000
50 -8.6515 2.00000
51 -8.5909 2.00000
52 -8.4543 2.00000
53 -8.3992 2.00000
54 -8.2271 2.00000
55 -8.1131 2.00000
56 -8.0119 2.00000
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59 -7.5555 2.00000
60 -7.5144 2.00000
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62 -7.4023 2.00000
63 -7.3361 2.00000
64 -7.3249 2.00000
65 -7.1047 2.00000
66 -7.0547 2.00000
67 -6.9920 2.00000
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70 -6.8425 2.00000
71 -6.7618 2.00000
72 -6.6926 2.00000
73 -6.6255 2.00000
74 -6.5534 2.00000
75 -6.5455 2.00000
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78 -6.3105 2.00000
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80 -6.0657 2.00000
81 -5.9983 2.00000
82 -5.9127 2.00000
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84 -5.7577 2.00000
85 -5.5959 2.00000
86 -5.5556 2.00000
87 -5.5063 2.00000
88 -5.4665 2.00000
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91 -5.2835 2.00000
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93 -5.1753 2.00000
94 -5.1411 2.00000
95 -5.0618 2.00000
96 -4.9026 2.00000
97 -4.8826 2.00000
98 -4.7952 2.00000
99 -4.7890 2.00000
100 -4.7116 2.00000
101 -4.7112 2.00000
102 -4.6985 2.00000
103 -4.6261 2.00000
104 -4.5803 2.00000
105 -4.5360 2.00000
106 -4.4890 2.00000
107 -4.4354 2.00000
108 -4.4111 2.00000
109 -4.3912 2.00000
110 -4.3814 2.00000
111 -4.3514 2.00000
112 -4.3299 2.00000
113 -4.3116 2.00000
114 -4.2935 2.00000
115 -4.2324 2.00000
116 -4.1639 2.00000
117 -4.1347 2.00000
118 -4.1198 2.00000
119 -4.0721 2.00000
120 -3.9397 2.00000
121 -3.9071 2.00000
122 -3.8838 2.00000
123 -3.8048 2.00000
124 -3.7999 2.00000
125 -3.7441 2.00000
126 -3.5108 2.00000
127 -3.4514 2.00000
128 -3.4300 2.00000
129 -3.4227 2.00000
130 -3.3472 2.00000
131 -3.2723 2.00000
132 -3.2438 2.00000
133 -3.1918 2.00000
134 -3.1751 2.00000
135 -3.1631 2.00000
136 -2.9023 2.00000
137 -2.8672 2.00000
138 -2.6709 2.00000
139 -2.4612 2.00000
140 -2.3807 2.00000
141 -2.3565 2.00000
142 -2.2700 2.00000
143 -2.1724 2.00000
144 -2.1564 2.00000
145 -2.0460 2.00000
146 -2.0404 2.00000
147 -2.0258 2.00000
148 -2.0008 2.00000
149 -1.9582 2.00000
150 -1.9482 2.00000
151 -1.9238 2.00000
152 -1.8727 2.00000
153 -1.8184 2.00000
154 -1.7888 2.00000
155 -1.6684 2.00000
156 -1.6520 2.00000
157 -1.5136 2.00000
158 -1.4876 2.00000
159 -1.3688 2.00000
160 -1.1553 2.00003
161 -0.9521 2.00498
162 -0.6919 2.05405
163 -0.4125 0.40818
164 -0.3775 0.20450
165 0.5975 -0.00000
166 0.9239 -0.00000
167 0.9299 -0.00000
168 0.9907 -0.00000
169 0.9945 -0.00000
170 1.0001 -0.00000
171 1.1711 -0.00000
172 1.1998 -0.00000
173 1.2259 -0.00000
174 1.2851 -0.00000
175 1.3331 -0.00000
176 1.5000 -0.00000
177 1.5154 -0.00000
178 1.6636 -0.00000
179 1.8145 -0.00000
180 1.8623 -0.00000
181 1.9846 -0.00000
182 1.9875 -0.00000
183 2.3561 -0.00000
184 2.3621 -0.00000
185 2.4381 -0.00000
186 2.5136 -0.00000
187 2.5216 -0.00000
188 2.5584 -0.00000
189 2.6837 -0.00000
190 2.7300 -0.00000
191 2.7409 -0.00000
192 2.7722 -0.00000
193 2.8131 -0.00000
194 2.8209 -0.00000
195 2.8269 -0.00000
196 3.1013 -0.00000
197 3.1108 -0.00000
198 3.1802 -0.00000
199 3.2712 -0.00000
200 3.4478 -0.00000
201 3.4615 -0.00000
202 3.4667 -0.00000
203 3.4923 -0.00000
204 3.4969 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2424 2.00000
2 -25.2069 2.00000
3 -24.6724 2.00000
4 -24.6342 2.00000
5 -24.6145 2.00000
6 -21.2678 2.00000
7 -21.2663 2.00000
8 -21.2349 2.00000
9 -21.2334 2.00000
10 -21.1619 2.00000
11 -21.1509 2.00000
12 -21.0507 2.00000
13 -20.7366 2.00000
14 -20.7000 2.00000
15 -20.6001 2.00000
16 -20.5727 2.00000
17 -20.5706 2.00000
18 -20.5660 2.00000
19 -20.5324 2.00000
20 -20.5300 2.00000
21 -20.3525 2.00000
22 -20.3253 2.00000
23 -16.3065 2.00000
24 -11.5443 2.00000
25 -11.5326 2.00000
26 -10.9567 2.00000
27 -10.9101 2.00000
28 -10.7495 2.00000
29 -10.6527 2.00000
30 -10.5432 2.00000
31 -10.5267 2.00000
32 -10.5063 2.00000
33 -10.3737 2.00000
34 -10.3182 2.00000
35 -10.2475 2.00000
36 -10.0902 2.00000
37 -10.0260 2.00000
38 -10.0037 2.00000
39 -9.9703 2.00000
40 -9.5663 2.00000
41 -9.5333 2.00000
42 -9.4098 2.00000
43 -9.3392 2.00000
44 -9.2927 2.00000
45 -9.2152 2.00000
46 -9.1503 2.00000
47 -9.1029 2.00000
48 -9.1012 2.00000
49 -9.0592 2.00000
50 -8.5573 2.00000
51 -8.4235 2.00000
52 -8.3759 2.00000
53 -8.1654 2.00000
54 -8.1609 2.00000
55 -8.0926 2.00000
56 -8.0161 2.00000
57 -7.9643 2.00000
58 -7.7913 2.00000
59 -7.5887 2.00000
60 -7.3347 2.00000
61 -7.2886 2.00000
62 -7.2366 2.00000
63 -7.2293 2.00000
64 -7.1463 2.00000
65 -7.1202 2.00000
66 -7.0921 2.00000
67 -7.0039 2.00000
68 -6.9554 2.00000
69 -6.8722 2.00000
70 -6.8557 2.00000
71 -6.5812 2.00000
72 -6.4868 2.00000
73 -6.3885 2.00000
74 -6.3710 2.00000
75 -6.2437 2.00000
76 -6.1233 2.00000
77 -5.9570 2.00000
78 -5.8216 2.00000
79 -5.7911 2.00000
80 -5.7804 2.00000
81 -5.7261 2.00000
82 -5.6948 2.00000
83 -5.6262 2.00000
84 -5.6061 2.00000
85 -5.5728 2.00000
86 -5.4613 2.00000
87 -5.4077 2.00000
88 -5.3841 2.00000
89 -5.2140 2.00000
90 -5.1839 2.00000
91 -5.1644 2.00000
92 -5.1588 2.00000
93 -5.0940 2.00000
94 -5.0839 2.00000
95 -5.0754 2.00000
96 -4.9451 2.00000
97 -4.9355 2.00000
98 -4.8984 2.00000
99 -4.8645 2.00000
100 -4.8367 2.00000
101 -4.7704 2.00000
102 -4.7358 2.00000
103 -4.6980 2.00000
104 -4.6811 2.00000
105 -4.6387 2.00000
106 -4.6230 2.00000
107 -4.6065 2.00000
108 -4.5498 2.00000
109 -4.4980 2.00000
110 -4.4316 2.00000
111 -4.3635 2.00000
112 -4.3417 2.00000
113 -4.3037 2.00000
114 -4.2983 2.00000
115 -4.2810 2.00000
116 -4.2185 2.00000
117 -4.1828 2.00000
118 -4.1043 2.00000
119 -4.0538 2.00000
120 -4.0141 2.00000
121 -3.9553 2.00000
122 -3.9363 2.00000
123 -3.8206 2.00000
124 -3.7867 2.00000
125 -3.6930 2.00000
126 -3.6626 2.00000
127 -3.6261 2.00000
128 -3.6220 2.00000
129 -3.5435 2.00000
130 -3.5376 2.00000
131 -3.4065 2.00000
132 -3.3693 2.00000
133 -3.1920 2.00000
134 -3.1606 2.00000
135 -3.0764 2.00000
136 -3.0512 2.00000
137 -2.9767 2.00000
138 -2.9703 2.00000
139 -2.8151 2.00000
140 -2.7983 2.00000
141 -2.7899 2.00000
142 -2.7482 2.00000
143 -2.6748 2.00000
144 -2.6255 2.00000
145 -2.5857 2.00000
146 -2.4602 2.00000
147 -2.4222 2.00000
148 -2.3652 2.00000
149 -2.1412 2.00000
150 -2.0398 2.00000
151 -2.0356 2.00000
152 -1.9419 2.00000
153 -1.9221 2.00000
154 -1.8902 2.00000
155 -1.8778 2.00000
156 -1.7466 2.00000
157 -1.7398 2.00000
158 -1.6508 2.00000
159 -1.6308 2.00000
160 -1.5794 2.00000
161 -1.5553 2.00000
162 -1.4214 2.00000
163 -1.4118 2.00000
164 -0.4112 0.39971
165 0.6646 -0.00000
166 0.6671 -0.00000
167 1.1362 -0.00000
168 1.1393 -0.00000
169 1.8368 -0.00000
170 1.8435 -0.00000
171 1.8975 -0.00000
172 1.9085 -0.00000
173 1.9228 -0.00000
174 1.9345 -0.00000
175 2.0853 -0.00000
176 2.0877 -0.00000
177 2.2836 -0.00000
178 2.2913 -0.00000
179 2.4742 -0.00000
180 2.4891 -0.00000
181 2.5522 -0.00000
182 2.5570 -0.00000
183 2.6512 -0.00000
184 2.6657 -0.00000
185 2.6757 -0.00000
186 2.6903 -0.00000
187 2.6911 -0.00000
188 2.7000 -0.00000
189 2.8920 -0.00000
190 2.8956 -0.00000
191 2.9324 -0.00000
192 2.9372 -0.00000
193 3.1084 -0.00000
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195 3.6289 -0.00000
196 3.6325 -0.00000
197 3.7013 -0.00000
198 3.7131 -0.00000
199 3.7803 -0.00000
200 3.7808 -0.00000
201 3.7986 -0.00000
202 3.8056 -0.00000
203 3.9127 -0.00000
204 3.9187 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2446 2.00000
2 -25.2047 2.00000
3 -24.6726 2.00000
4 -24.6348 2.00000
5 -24.6148 2.00000
6 -21.4086 2.00000
7 -21.4002 2.00000
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9 -21.0504 2.00000
10 -20.8927 2.00000
11 -20.8925 2.00000
12 -20.8887 2.00000
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14 -20.7721 2.00000
15 -20.7535 2.00000
16 -20.7114 2.00000
17 -20.6817 2.00000
18 -20.6027 2.00000
19 -20.5632 2.00000
20 -20.4297 2.00000
21 -20.4102 2.00000
22 -20.1815 2.00000
23 -16.3069 2.00000
24 -11.8179 2.00000
25 -11.7896 2.00000
26 -11.1907 2.00000
27 -11.1660 2.00000
28 -10.6004 2.00000
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31 -10.1950 2.00000
32 -10.0473 2.00000
33 -10.0399 2.00000
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58 -7.9276 2.00000
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60 -7.4620 2.00000
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63 -7.2176 2.00000
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69 -6.7641 2.00000
70 -6.6822 2.00000
71 -6.6082 2.00000
72 -6.5573 2.00000
73 -6.5518 2.00000
74 -6.5389 2.00000
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76 -6.5019 2.00000
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80 -6.1176 2.00000
81 -5.9860 2.00000
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84 -5.8031 2.00000
85 -5.7879 2.00000
86 -5.5674 2.00000
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92 -5.1534 2.00000
93 -5.1318 2.00000
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95 -5.1227 2.00000
96 -5.1053 2.00000
97 -5.0639 2.00000
98 -5.0137 2.00000
99 -4.9537 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27693.42031-33066.32096 27090.43557 49.01371 -53.89723 -157.63787
Hartree 32122.03292-26815.45867 31132.35720 44.44015 -49.05309 -97.06099
E(xc) -1327.95905 -1329.57945 -1327.43308 0.01894 0.05096 -0.21422
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augment -27.34533 -17.26962 -24.81402 0.31371 0.35240 5.39449
Kinetic 4554.85786 4553.58300 4513.40856 9.82043 -0.16073 17.36300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7446509 -18.8803939 -18.9348692 -0.4686746 -0.7531874 -2.3335844
in kB -1.3290004 -14.3822759 -14.4237728 -0.3570163 -0.5737459 -1.7776247
external PRESSURE = -10.0450164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.636E+03 -.566E+02 0.235E+02 0.208E+02 0.612E+01 0.183E-03 0.162E-01 -.176E-03
0.261E+02 0.619E+03 -.503E+02 -.499E+02 -.640E+03 0.568E+02 0.237E+02 0.209E+02 -.655E+01 0.141E-03 0.153E-01 -.248E-03
-.471E+02 -.451E+03 0.746E+01 0.695E+02 0.472E+03 -.140E+02 -.224E+02 -.209E+02 0.652E+01 0.379E-04 -.246E-01 0.732E-03
0.813E+01 -.205E+03 -.128E+02 -.111E+02 0.199E+03 -.400E+01 0.293E+01 0.636E+01 0.167E+02 0.582E-03 -.289E-01 0.292E-02
0.259E+02 0.619E+03 0.506E+02 -.496E+02 -.640E+03 -.571E+02 0.237E+02 0.210E+02 0.654E+01 0.201E-03 0.151E-01 -.997E-04
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 0.177E-03 0.160E-01 0.511E-03
0.404E+02 -.855E+02 0.314E+02 -.456E+02 0.863E+02 -.359E+02 0.514E+01 -.854E+00 0.451E+01 0.105E-04 -.411E-02 -.544E-04
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.109E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 0.754E-04 0.261E-02 0.634E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.854E+00 0.470E+01 0.119E-03 0.244E-02 -.129E-03
0.417E+02 -.852E+02 -.289E+02 -.468E+02 0.863E+02 0.334E+02 0.509E+01 -.103E+01 -.450E+01 -.383E-04 -.410E-02 0.431E-04
0.423E+02 -.122E+03 -.133E+02 -.487E+02 0.128E+03 0.126E+02 0.591E+01 -.608E+01 0.703E+00 -.101E-03 -.472E-02 0.467E-03
-.415E+02 0.108E+03 -.312E+02 0.468E+02 -.109E+03 0.359E+02 -.528E+01 0.824E+00 -.471E+01 0.120E-03 0.243E-02 0.543E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.466E+01 0.116E-03 0.260E-02 -.324E-04
-.435E+02 -.117E+03 0.159E+02 0.496E+02 0.122E+03 -.155E+02 -.605E+01 -.549E+01 -.372E+00 0.840E-04 -.490E-02 -.368E-03
0.383E+02 -.822E+02 0.297E+02 -.435E+02 0.832E+02 -.341E+02 0.520E+01 -.962E+00 0.437E+01 0.137E-04 -.415E-02 -.568E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.807E+00 -.467E+01 0.115E-03 0.261E-02 0.102E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.837E+00 0.471E+01 0.796E-04 0.244E-02 -.949E-04
0.345E+02 -.845E+02 -.328E+02 -.395E+02 0.854E+02 0.372E+02 0.503E+01 -.909E+00 -.442E+01 -.222E-04 -.410E-02 0.346E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.845E+00 -.470E+01 0.118E-03 0.243E-02 0.587E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.114E-03 0.260E-02 -.280E-04
0.991E+01 -.133E+03 -.799E+01 -.104E+02 0.138E+03 0.832E+01 0.491E+00 -.585E+01 -.441E+00 -.896E-03 -.118E-01 0.810E-03
0.552E+01 -.491E+03 -.434E+01 -.549E+01 0.490E+03 0.419E+01 0.106E-01 0.172E+01 0.217E+00 -.994E-03 -.400E-01 0.113E-02
-.208E+03 -.744E+03 -.499E+02 0.249E+03 0.757E+03 0.434E+02 -.410E+02 -.128E+02 0.654E+01 0.498E-02 -.358E-01 0.665E-02
-.525E+02 -.773E+03 0.325E+03 0.618E+02 0.792E+03 -.369E+03 -.904E+01 -.194E+02 0.437E+02 -.301E-02 -.337E-01 -.122E-01
0.510E+02 -.776E+03 -.324E+03 -.609E+02 0.794E+03 0.367E+03 0.995E+01 -.179E+02 -.432E+02 0.228E-02 -.320E-01 0.126E-01
0.210E+03 -.742E+03 0.513E+02 -.251E+03 0.754E+03 -.454E+02 0.405E+02 -.125E+02 -.587E+01 -.414E-02 -.357E-01 -.433E-02
0.204E+03 -.698E+03 -.197E+03 -.218E+03 0.705E+03 0.209E+03 0.133E+02 -.602E+01 -.121E+02 -.544E-01 -.624E-02 0.528E-01
-.215E+03 -.683E+03 0.211E+03 0.228E+03 0.686E+03 -.224E+03 -.134E+02 -.320E+01 0.121E+02 0.511E-01 0.164E-02 -.478E-01
-----------------------------------------------------------------------------------------------
-.813E+02 0.215E+01 0.972E+00 -.142E-12 -.568E-12 -.171E-12 0.813E+02 -.183E+01 -.990E+00 -.329E-02 -.370E+00 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49664 7.76633 0.68759 0.001919 -0.003416 0.002130
6.49892 9.75117 4.81879 -0.002297 0.000903 0.005727
0.74786 7.76709 2.09418 0.002350 -0.001114 -0.005695
0.75118 9.69725 3.44747 -0.001520 0.004249 -0.000575
6.54149 13.69311 4.71131 0.005407 -0.089605 -0.062578
0.79197 13.60221 3.34404 -0.003382 -0.010535 0.011015
6.50733 11.59593 0.70658 0.001203 0.008441 -0.005071
6.46839 5.79518 4.78979 0.002005 0.005230 -0.004324
0.75873 11.60214 2.09244 0.001967 -0.003586 0.001935
0.72150 5.77945 3.40606 0.005429 0.002129 0.001748
2.68686 16.63953 5.63179 -0.325567 0.137039 0.572973
6.49508 7.78282 6.11410 0.002031 0.001268 0.007623
6.50671 9.69997 10.17546 -0.004118 0.003362 0.000825
0.74832 7.78430 7.51126 0.004094 0.000307 -0.002914
0.75772 9.75769 8.80036 0.000673 -0.002988 -0.005898
6.51249 13.58881 10.28749 -0.009862 -0.010767 -0.054079
0.75126 13.68782 8.90968 -0.054419 -0.357032 0.323608
6.51133 11.74810 6.10087 -0.000055 -0.008291 -0.004238
6.46837 5.77651 10.21746 0.000377 0.002761 -0.005807
0.75668 11.75013 7.50938 -0.003312 -0.003518 0.006584
0.72087 5.79565 8.83319 0.002176 0.007027 -0.001780
2.66303 7.76510 0.68776 0.002961 -0.000622 0.003647
2.67005 9.74459 4.81532 -0.001914 0.002917 0.002946
4.58010 7.76320 2.09135 -0.003131 0.001459 -0.002009
4.58609 9.69358 3.44337 -0.001894 0.000026 -0.002680
2.72345 13.64703 4.69474 -0.010169 -0.102883 -0.087907
4.63833 13.59848 3.32983 0.009657 -0.058560 -0.000148
2.67116 11.59369 0.71070 0.000356 0.008285 -0.004774
2.63846 5.79282 4.78950 0.000753 0.005007 -0.006593
4.59363 11.59649 2.08543 -0.002143 0.000198 0.010457
4.55362 5.77502 3.40266 0.001885 0.005340 0.005881
2.66502 7.77942 6.11486 -0.000266 0.002961 0.005796
2.66973 9.69902 10.17703 0.001970 0.004166 0.005484
4.58027 7.78439 7.51304 0.003251 -0.000151 -0.005126
4.58858 9.75470 8.80666 -0.003452 -0.001893 0.000812
2.66267 13.58681 10.29659 -0.018727 -0.011703 -0.054999
4.57578 13.64780 8.93306 -0.003453 -0.024630 0.071570
2.67577 11.73140 6.10851 0.002195 -0.009990 0.010454
2.63576 5.77571 10.21803 -0.001834 -0.000262 -0.004214
4.59470 11.73943 7.50570 -0.001589 0.004014 -0.001607
4.55195 5.79584 8.83437 0.004337 0.004520 -0.000561
4.62857 16.66916 8.02707 -0.070058 0.031464 -0.054038
2.76597 15.01480 5.62087 0.196111 0.154115 0.009059
0.85546 14.92991 2.30646 -0.000082 0.009795 0.013221
2.55358 4.49807 5.86985 0.001763 -0.004582 -0.000730
0.63707 4.47146 2.34154 -0.002237 -0.009308 -0.002876
2.76225 14.90674 0.49812 0.017073 0.017690 0.015647
0.83451 15.08357 8.06176 0.477297 0.115966 -0.305475
2.55239 4.46803 0.44560 -0.000063 -0.006956 0.000011
0.63831 4.50427 7.74861 0.000589 -0.008040 0.000229
6.45605 15.08746 5.59832 -0.061772 0.073384 0.069791
4.70499 14.90667 2.27394 -0.010600 0.044183 0.034071
6.38540 4.50235 5.87237 -0.000454 -0.006965 -0.001734
4.47015 4.46609 2.33932 -0.002289 -0.005628 -0.000353
6.60562 14.91891 0.48045 0.007885 0.017305 0.011444
4.53251 15.04464 8.05030 -0.017007 0.068015 -0.048631
6.38607 4.46911 0.44554 -0.001418 -0.004541 0.000298
4.46925 4.50530 7.74908 -0.000271 -0.009491 -0.000505
0.09014 15.02073 1.65401 -0.005496 -0.005780 -0.005927
7.14622 4.41982 6.52473 0.002234 0.002327 -0.001142
1.39553 4.38296 1.68932 0.003371 0.005177 -0.001059
2.00076 15.02227 1.15108 -0.001259 -0.009981 -0.009197
0.14265 15.75564 7.99800 -0.429300 0.265909 0.054512
7.14343 4.38477 1.09997 0.003403 0.003032 -0.002104
1.39948 4.41974 7.09724 0.001631 0.002719 -0.000336
7.19805 15.72320 5.62534 0.058447 0.032669 -0.033200
3.92701 15.01308 1.63812 -0.012486 -0.004674 -0.013974
3.31354 4.41548 6.52284 0.004866 0.003287 -0.000418
5.22774 4.37989 1.68551 0.003511 0.004638 0.002129
5.83963 15.01936 1.13534 0.002729 -0.001261 -0.012483
3.31135 4.38078 1.09758 0.001769 0.003326 0.000716
5.23034 4.42214 7.09726 0.003256 0.002343 0.000712
3.51383 18.42587 6.94403 0.034717 -1.225275 -0.108759
3.60705 17.35242 6.86195 0.038331 0.680695 0.063860
6.18974 17.02108 7.81486 0.058366 0.011252 0.001086
2.98680 17.23146 4.19297 0.252745 0.048197 -0.368946
4.30665 17.24753 9.48072 -0.000685 0.012671 0.011841
1.11895 16.97960 5.82418 -0.216863 0.023423 -0.003314
3.23756 20.08566 7.23101 -0.354924 0.017241 0.319532
4.41762 20.17078 6.16167 0.413276 0.141597 -0.360594
-----------------------------------------------------------------------------------
total drift: -0.012133 -0.051669 -0.007697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3510255319 eV
energy without entropy= -444.3300886340 energy(sigma->0) = -444.34404657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.927 0.164 1.796
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.629 0.960 0.490 2.078
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.704 0.931 0.173 1.808
18 0.725 0.920 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.920 0.166 1.790
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.152 1.790
37 0.704 0.917 0.165 1.786
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.484 2.064
43 1.236 2.975 0.005 4.217
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.241 2.963 0.010 4.214
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
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 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.154
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.004 0.000 0.139
74 0.957 2.243 0.007 3.208
75 1.472 3.755 0.005 5.231
76 1.474 3.754 0.006 5.235
77 1.474 3.751 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.504 3.561 0.005 5.069
80 1.506 3.548 0.004 5.059
--------------------------------------------------
tot 61.81 110.44 5.02 177.27
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): 833.553
User time (sec): 831.565
System time (sec): 1.988
Elapsed time (sec): 833.684
Maximum memory used (kb): 1601020.
Average memory used (kb): N/A
Minor page faults: 175247
Major page faults: 0
Voluntary context switches: 10079