./iterations/neb0_image01_iter33_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 15:36:42
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- 12 2.36 25 2.36 4 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 0.853 0.541 0.435- 51 1.66 27 2.35 6 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 30 2.36 16 2.36 9 2.37
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 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 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- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 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 2.38 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 25 2.36 4 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 24 2.36 2 2.36 23 2.36
26 0.356 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 0.600 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 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 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 2.38 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 2.38 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 1.62 56 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.63 26 1.65
44 0.111 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.742- 63 0.99 17 1.66
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 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 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 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 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 0.016 0.622 0.740- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 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 0.458 0.725 0.640- 74 1.05
74 0.470 0.684 0.633- 73 1.05 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.666- 80 1.61
80 0.578 0.795 0.566- 79 1.61
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)
0.847823160 0.306661900 0.063424180
0.848038870 0.385028640 0.444734440
0.097689810 0.306685880 0.193201680
0.097967890 0.382913890 0.318095110
0.853433200 0.540661730 0.434803490
0.103442310 0.537171120 0.308931430
0.849271890 0.457984020 0.064949280
0.844258520 0.228855490 0.441944520
0.099153030 0.458169050 0.193096660
0.094277360 0.228207330 0.314256220
0.345410240 0.657359560 0.521066140
0.847732000 0.307306180 0.564245200
0.849068610 0.383019230 0.938963630
0.097819940 0.307375660 0.693092530
0.098928170 0.385275560 0.812089220
0.849290590 0.536805500 0.948695670
0.098363400 0.540684410 0.822457440
0.849737410 0.463890890 0.562966540
0.844198570 0.228107600 0.942709230
0.098626650 0.464105340 0.693371160
0.094210900 0.228869140 0.815016820
0.347620540 0.306612480 0.063434940
0.348379330 0.384864400 0.444404860
0.597737590 0.306552560 0.192991140
0.598455370 0.382753890 0.317783320
0.355673000 0.539176960 0.433285000
0.605109600 0.536927910 0.307395100
0.348745430 0.457866350 0.065540380
0.344408710 0.228763020 0.441897860
0.599581340 0.457916770 0.192457860
0.594345410 0.228094610 0.314042420
0.347886520 0.307198670 0.564257130
0.348451400 0.383017860 0.939227570
0.597834060 0.307392830 0.693276850
0.598747650 0.385222790 0.812617300
0.347183660 0.536542540 0.949879830
0.596553750 0.538954190 0.824499790
0.349096330 0.463459500 0.563774250
0.344055090 0.228060220 0.942797910
0.599618450 0.463676330 0.692799570
0.594108990 0.228860570 0.815151100
0.604245940 0.658163180 0.740899400
0.364313850 0.593430940 0.517881860
0.111464990 0.589527160 0.212961850
0.333395830 0.177636810 0.541587100
0.083205170 0.176556340 0.216023160
0.360991820 0.588572190 0.046064780
0.113193280 0.596189980 0.742153460
0.333161960 0.176436640 0.041096970
0.083398570 0.177865300 0.714973230
0.842660990 0.595761530 0.517357630
0.613609610 0.588788710 0.210509070
0.833353900 0.177786400 0.541786750
0.583383230 0.176408930 0.215907530
0.862043830 0.589142750 0.044404970
0.591401980 0.594042980 0.742678740
0.833407860 0.176508280 0.041075590
0.583329370 0.177887620 0.715031900
0.011670620 0.593069020 0.152582800
0.932651480 0.174517220 0.601974840
0.182234780 0.173091790 0.155852090
0.261248240 0.593138400 0.106052610
0.015524800 0.621612050 0.740086240
0.932329100 0.173154590 0.101396280
0.182750200 0.174531180 0.654873750
0.939944530 0.620858080 0.518383680
0.512425350 0.592829560 0.151354410
0.432615670 0.174360970 0.601815880
0.682322660 0.172996680 0.155637990
0.761944230 0.593188190 0.104724520
0.432211110 0.173009080 0.101275050
0.682694880 0.174606770 0.654910910
0.458216670 0.724957430 0.640091000
0.469642020 0.683893580 0.633447940
0.808168490 0.672223390 0.721495210
0.391500010 0.679974450 0.387707480
0.561962040 0.681117690 0.874899930
0.140224270 0.670717900 0.537482140
0.423268190 0.793395360 0.666495330
0.577596350 0.795432590 0.565692450
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)
0.84782316 0.30666190 0.06342418
0.84803887 0.38502864 0.44473444
0.09768981 0.30668588 0.19320168
0.09796789 0.38291389 0.31809511
0.85343320 0.54066173 0.43480349
0.10344231 0.53717112 0.30893143
0.84927189 0.45798402 0.06494928
0.84425852 0.22885549 0.44194452
0.09915303 0.45816905 0.19309666
0.09427736 0.22820733 0.31425622
0.34541024 0.65735956 0.52106614
0.84773200 0.30730618 0.56424520
0.84906861 0.38301923 0.93896363
0.09781994 0.30737566 0.69309253
0.09892817 0.38527556 0.81208922
0.84929059 0.53680550 0.94869567
0.09836340 0.54068441 0.82245744
0.84973741 0.46389089 0.56296654
0.84419857 0.22810760 0.94270923
0.09862665 0.46410534 0.69337116
0.09421090 0.22886914 0.81501682
0.34762054 0.30661248 0.06343494
0.34837933 0.38486440 0.44440486
0.59773759 0.30655256 0.19299114
0.59845537 0.38275389 0.31778332
0.35567300 0.53917696 0.43328500
0.60510960 0.53692791 0.30739510
0.34874543 0.45786635 0.06554038
0.34440871 0.22876302 0.44189786
0.59958134 0.45791677 0.19245786
0.59434541 0.22809461 0.31404242
0.34788652 0.30719867 0.56425713
0.34845140 0.38301786 0.93922757
0.59783406 0.30739283 0.69327685
0.59874765 0.38522279 0.81261730
0.34718366 0.53654254 0.94987983
0.59655375 0.53895419 0.82449979
0.34909633 0.46345950 0.56377425
0.34405509 0.22806022 0.94279791
0.59961845 0.46367633 0.69279957
0.59410899 0.22886057 0.81515110
0.60424594 0.65816318 0.74089940
0.36431385 0.59343094 0.51788186
0.11146499 0.58952716 0.21296185
0.33339583 0.17763681 0.54158710
0.08320517 0.17655634 0.21602316
0.36099182 0.58857219 0.04606478
0.11319328 0.59618998 0.74215346
0.33316196 0.17643664 0.04109697
0.08339857 0.17786530 0.71497323
0.84266099 0.59576153 0.51735763
0.61360961 0.58878871 0.21050907
0.83335390 0.17778640 0.54178675
0.58338323 0.17640893 0.21590753
0.86204383 0.58914275 0.04440497
0.59140198 0.59404298 0.74267874
0.83340786 0.17650828 0.04107559
0.58332937 0.17788762 0.71503190
0.01167062 0.59306902 0.15258280
0.93265148 0.17451722 0.60197484
0.18223478 0.17309179 0.15585209
0.26124824 0.59313840 0.10605261
0.01552480 0.62161205 0.74008624
0.93232910 0.17315459 0.10139628
0.18275020 0.17453118 0.65487375
0.93994453 0.62085808 0.51838368
0.51242535 0.59282956 0.15135441
0.43261567 0.17436097 0.60181588
0.68232266 0.17299668 0.15563799
0.76194423 0.59318819 0.10472452
0.43221111 0.17300908 0.10127505
0.68269488 0.17460677 0.65491091
0.45821667 0.72495743 0.64009100
0.46964202 0.68389358 0.63344794
0.80816849 0.67222339 0.72149521
0.39150001 0.67997445 0.38770748
0.56196204 0.68111769 0.87489993
0.14022427 0.67071790 0.53748214
0.42326819 0.79339536 0.66649533
0.57759635 0.79543259 0.56569245
position of ions in cartesian coordinates (Angst):
6.49695366 7.76658061 0.68734433
6.49860666 9.75131234 4.81970276
0.74860678 7.76718793 2.09377684
0.75073774 9.69775376 3.44727941
6.53994395 13.69290711 4.71207847
0.79268877 13.60450322 3.34797023
6.50805542 11.59899489 0.70387223
6.46963746 5.79603991 4.78946767
0.75981958 11.60368099 2.09263871
0.72245684 5.77962448 3.40567636
2.64691321 16.64841969 5.64692924
6.49625509 7.78289778 6.11487194
6.50649767 9.70042162 10.17579299
0.74960398 7.78465744 7.51122395
0.75809646 9.75756589 8.80082202
6.50819872 13.59524345 10.28126164
0.75376857 13.69348150 8.91318512
6.51162275 11.74859346 6.10101477
6.46917806 5.77709870 10.21638503
0.75578588 11.75402466 7.51424354
0.72194755 5.79638561 8.83254918
2.66385096 7.76532899 0.68746094
2.66966564 9.74715277 4.81613101
4.58052293 7.76381145 2.09149516
4.58602335 9.69370157 3.44390046
2.72555777 13.65530352 4.69562220
4.63701538 13.59834363 3.33132062
2.67247110 11.59601475 0.71027814
2.63923839 5.79369800 4.78896200
4.59465177 11.59729170 2.08571587
4.55452831 5.77676971 3.40335936
2.66588919 7.78017496 6.11500122
2.67021792 9.70038693 10.17865338
4.58126219 7.78509229 7.51322148
4.58826312 9.75622942 8.80654496
2.66050310 13.58858368 10.29409469
4.57145104 13.64966161 8.93531859
2.67516009 11.73766799 6.10976813
2.63652856 5.77589874 10.21734608
4.59493614 11.74315947 7.50804907
4.55271660 5.79616857 8.83400441
4.63039706 16.66877233 8.02931943
2.79177346 15.02935067 5.61242037
0.85416736 14.93048276 2.30792294
2.55484558 4.49886538 5.86932022
0.63760954 4.47150118 2.34109915
2.76631642 14.90629700 0.49921600
0.86741142 15.09922667 8.04291001
2.55305342 4.46846963 0.44537855
0.63909158 4.50465216 7.74835079
6.45739543 15.08837566 5.60673915
4.70215180 14.91178063 2.28134152
6.38607427 4.50265392 5.87148387
4.47052403 4.46776784 2.33984604
6.60592807 14.92074712 0.48122821
4.53197251 15.04485132 8.04860260
6.38648777 4.47028400 0.44514685
4.47011130 4.50521744 7.74898661
0.08943313 15.02018461 1.65357948
7.14700156 4.41985802 6.52375785
1.39648334 4.38375729 1.68900962
2.00197139 15.02194175 1.14931971
0.11896809 15.74307110 8.02050701
7.14453113 4.38534778 1.09885785
1.40043306 4.42021157 7.09703710
7.20288893 15.72397591 5.61785872
3.92676670 15.01412000 1.64026709
3.31517714 4.41590080 6.52203516
5.22870678 4.38134852 1.68668936
5.83885483 15.02320274 1.13492685
3.31207696 4.38166256 1.09754405
5.23155913 4.42212598 7.09743981
3.51136016 18.36041686 6.93683259
3.59891376 17.32042559 6.86484002
6.19307596 17.02486402 7.81903118
3.00010373 17.22116892 4.20168676
4.30637131 17.25012284 9.48151802
1.07455260 16.98673568 5.82483370
3.24354647 20.09368957 7.22298318
4.42617859 20.14528486 6.13055616
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
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) : 0.2088319E+04 (-0.1160581E+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 = 21725.19996919
-Hartree energ DENC = -35909.57944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68972748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355370
eigenvalues EBANDS = -537.08257333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.31858725 eV
energy without entropy = 2088.31503355 energy(sigma->0) = 2088.31740269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229457E+04 (-0.2141982E+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 = 21725.19996919
-Hartree energ DENC = -35909.57944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68972748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662662
eigenvalues EBANDS = -2766.54284505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.13861155 eV
energy without entropy = -141.14523817 energy(sigma->0) = -141.14082042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204875E+03 (-0.3169620E+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 = 21725.19996919
-Hartree energ DENC = -35909.57944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68972748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00907777
eigenvalues EBANDS = -3087.01462316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.62609404 eV
energy without entropy = -461.61701627 energy(sigma->0) = -461.62306812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1345917E+02 (-0.1326315E+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 = 21725.19996919
-Hartree energ DENC = -35909.57944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68972748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02455359
eigenvalues EBANDS = -3100.45831398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.08526068 eV
energy without entropy = -475.06070709 energy(sigma->0) = -475.07707615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5300225E+00 (-0.5281023E+00)
number of electron 325.9999985 magnetization
augmentation part 12.3591837 magnetization
Broyden mixing:
rms(total) = 0.43448E+01 rms(broyden)= 0.43417E+01
rms(prec ) = 0.45519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -35909.57944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68972748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01463443
eigenvalues EBANDS = -3100.99825566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.61528321 eV
energy without entropy = -475.60064878 energy(sigma->0) = -475.61040507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1740194E+02 (-0.2379460E+02)
number of electron 325.9999938 magnetization
augmentation part 7.8685011 magnetization
Broyden mixing:
rms(total) = 0.41167E+01 rms(broyden)= 0.41148E+01
rms(prec ) = 0.45160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36293.96540413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08362816
PAW double counting = 19956.35988590 -19288.01494823
entropy T*S EENTRO = 0.02494414
eigenvalues EBANDS = -2719.78328832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.21333908 eV
energy without entropy = -458.23828322 energy(sigma->0) = -458.22165380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8086331E+01 (-0.4315375E+01)
number of electron 326.0000001 magnetization
augmentation part 9.4204029 magnetization
Broyden mixing:
rms(total) = 0.20059E+01 rms(broyden)= 0.20033E+01
rms(prec ) = 0.21045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
1.1544 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36335.68072041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44275999
PAW double counting = 23574.97092233 -22904.55239551
entropy T*S EENTRO = -0.03009707
eigenvalues EBANDS = -2670.35932053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.12700782 eV
energy without entropy = -450.09691075 energy(sigma->0) = -450.11697546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4552022E+01 (-0.8315342E+00)
number of electron 325.9999997 magnetization
augmentation part 9.5215756 magnetization
Broyden mixing:
rms(total) = 0.11495E+01 rms(broyden)= 0.11494E+01
rms(prec ) = 0.12527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
0.4248 0.9342 1.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36380.47900110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01280203
PAW double counting = 29015.52988362 -28345.89654445
entropy T*S EENTRO = -0.01058761
eigenvalues EBANDS = -2624.81338164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57498575 eV
energy without entropy = -445.56439814 energy(sigma->0) = -445.57145655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9330935E+00 (-0.2480079E+01)
number of electron 325.9999947 magnetization
augmentation part 8.8851091 magnetization
Broyden mixing:
rms(total) = 0.97952E+00 rms(broyden)= 0.97150E+00
rms(prec ) = 0.10183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
2.0057 0.9642 0.3932 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36416.27860774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45101550
PAW double counting = 34694.33478851 -34025.76127838
entropy T*S EENTRO = 0.02863897
eigenvalues EBANDS = -2595.36447949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.50807924 eV
energy without entropy = -446.53671821 energy(sigma->0) = -446.51762556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5009576E+00 (-0.1647351E+00)
number of electron 325.9999949 magnetization
augmentation part 8.8692653 magnetization
Broyden mixing:
rms(total) = 0.88283E+00 rms(broyden)= 0.88255E+00
rms(prec ) = 0.92660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
1.7812 0.9670 0.4337 0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36416.93431950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61778232
PAW double counting = 34861.11271823 -34192.32968391
entropy T*S EENTRO = 0.02930652
eigenvalues EBANDS = -2594.58476867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00712161 eV
energy without entropy = -446.03642813 energy(sigma->0) = -446.01689045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1014069E+01 (-0.1103615E+00)
number of electron 325.9999952 magnetization
augmentation part 8.9547500 magnetization
Broyden mixing:
rms(total) = 0.58880E+00 rms(broyden)= 0.58861E+00
rms(prec ) = 0.62790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.8334 1.8334 1.2324 0.8726 0.4420 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36409.97662641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85731776
PAW double counting = 34015.00925953 -33345.63085811
entropy T*S EENTRO = 0.00329623
eigenvalues EBANDS = -2600.33728475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99305236 eV
energy without entropy = -444.99634859 energy(sigma->0) = -444.99415110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1510543E+00 (-0.3350815E+00)
number of electron 326.0000011 magnetization
augmentation part 9.7054970 magnetization
Broyden mixing:
rms(total) = 0.13221E+01 rms(broyden)= 0.13119E+01
rms(prec ) = 0.14403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.3483 1.0866 1.0866 0.8528 0.8528 0.4121 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36418.50596366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85479063
PAW double counting = 33833.17285192 -33163.32539363
entropy T*S EENTRO = -0.00626787
eigenvalues EBANDS = -2592.11385889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84199810 eV
energy without entropy = -444.83573023 energy(sigma->0) = -444.83990881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3011069E+00 (-0.1201798E+01)
number of electron 325.9999954 magnetization
augmentation part 9.0050942 magnetization
Broyden mixing:
rms(total) = 0.36779E+00 rms(broyden)= 0.34237E+00
rms(prec ) = 0.38321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.3753 1.1353 1.1353 0.7571 0.7571 0.4438 0.5639 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36419.19358645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97295568
PAW double counting = 34678.66347914 -34009.09315896
entropy T*S EENTRO = 0.00330297
eigenvalues EBANDS = -2591.97572704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54089125 eV
energy without entropy = -444.54419422 energy(sigma->0) = -444.54199224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5706608E-02 (-0.1346503E-01)
number of electron 325.9999954 magnetization
augmentation part 8.9892478 magnetization
Broyden mixing:
rms(total) = 0.32609E+00 rms(broyden)= 0.32495E+00
rms(prec ) = 0.36700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
2.3378 1.1589 1.1589 0.8226 0.8226 0.7075 0.7075 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36422.00707351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89996126
PAW double counting = 34685.26384473 -34015.67723668
entropy T*S EENTRO = 0.01884374
eigenvalues EBANDS = -2589.12678079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54659785 eV
energy without entropy = -444.56544160 energy(sigma->0) = -444.55287910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1441104E+00 (-0.2087471E-02)
number of electron 325.9999959 magnetization
augmentation part 9.0593127 magnetization
Broyden mixing:
rms(total) = 0.17779E+00 rms(broyden)= 0.17757E+00
rms(prec ) = 0.20258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.3633 1.7327 1.7327 0.9180 0.9180 0.7755 0.7755 0.6076 0.4168 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36426.47601627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90706641
PAW double counting = 34691.27715239 -34021.64377769
entropy T*S EENTRO = -0.01960072
eigenvalues EBANDS = -2584.52915497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40248745 eV
energy without entropy = -444.38288673 energy(sigma->0) = -444.39595387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1461772E-01 (-0.1397280E-01)
number of electron 325.9999966 magnetization
augmentation part 9.1551784 magnetization
Broyden mixing:
rms(total) = 0.50897E-01 rms(broyden)= 0.45188E-01
rms(prec ) = 0.48075E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.4521 1.8303 1.8303 1.0050 1.0050 0.7533 0.7533 0.7111 0.7111 0.4181
0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36433.26887195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01319847
PAW double counting = 34776.09715647 -34106.46547783
entropy T*S EENTRO = -0.02192392
eigenvalues EBANDS = -2577.82379436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38786973 eV
energy without entropy = -444.36594581 energy(sigma->0) = -444.38056175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2023741E-01 (-0.3423141E-02)
number of electron 325.9999964 magnetization
augmentation part 9.1202549 magnetization
Broyden mixing:
rms(total) = 0.62848E-01 rms(broyden)= 0.62758E-01
rms(prec ) = 0.70995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.6498 1.7012 1.5494 1.5494 0.9074 0.9074 0.8878 0.7792 0.7792 0.6680
0.4183 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36435.94488989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13113890
PAW double counting = 34851.67714446 -34182.06991840
entropy T*S EENTRO = -0.02638877
eigenvalues EBANDS = -2575.25703684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40810714 eV
energy without entropy = -444.38171837 energy(sigma->0) = -444.39931088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6763512E-02 (-0.1006391E-01)
number of electron 325.9999969 magnetization
augmentation part 9.1830874 magnetization
Broyden mixing:
rms(total) = 0.99829E-01 rms(broyden)= 0.98475E-01
rms(prec ) = 0.10913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.5146 2.3372 1.5191 1.5191 0.9741 0.9741 0.8621 0.8621 0.6375 0.6375
0.3482 0.4197 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36441.31181449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21459747
PAW double counting = 34902.73245216 -34233.12319080
entropy T*S EENTRO = -0.02297213
eigenvalues EBANDS = -2569.98578625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41487065 eV
energy without entropy = -444.39189852 energy(sigma->0) = -444.40721327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4681935E-02 (-0.2717467E-03)
number of electron 325.9999968 magnetization
augmentation part 9.1647537 magnetization
Broyden mixing:
rms(total) = 0.49369E-01 rms(broyden)= 0.49332E-01
rms(prec ) = 0.54987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
2.5776 1.8007 1.6923 1.6923 1.0445 1.0445 0.8225 0.8225 0.6313 0.6313
0.6972 0.6129 0.4188 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36441.75712940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22603832
PAW double counting = 34901.37813746 -34231.77594545
entropy T*S EENTRO = -0.01873019
eigenvalues EBANDS = -2569.54440286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41018871 eV
energy without entropy = -444.39145853 energy(sigma->0) = -444.40394532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3733309E-03 (-0.1575449E-03)
number of electron 325.9999966 magnetization
augmentation part 9.1428085 magnetization
Broyden mixing:
rms(total) = 0.78770E-02 rms(broyden)= 0.59938E-02
rms(prec ) = 0.68193E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.8229 2.2239 1.7144 1.7144 1.1563 1.1563 1.1168 1.1168 0.7774 0.7774
0.6191 0.6191 0.5744 0.4188 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36442.00503734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25564602
PAW double counting = 34914.97482728 -34245.38376191
entropy T*S EENTRO = -0.02107300
eigenvalues EBANDS = -2569.31225982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40981538 eV
energy without entropy = -444.38874238 energy(sigma->0) = -444.40279105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2795148E-02 (-0.6649553E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1443577 magnetization
Broyden mixing:
rms(total) = 0.65889E-02 rms(broyden)= 0.65774E-02
rms(prec ) = 0.77020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.5302 2.5302 1.8627 1.8627 1.3202 1.3202 0.9564 0.9564 0.9774 0.7752
0.7752 0.6166 0.6166 0.3486 0.4188 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36443.33346266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27507818
PAW double counting = 34911.38068364 -34241.78446576
entropy T*S EENTRO = -0.02045003
eigenvalues EBANDS = -2568.01183730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41261053 eV
energy without entropy = -444.39216050 energy(sigma->0) = -444.40579385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4435661E-03 (-0.2139577E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1452068 magnetization
Broyden mixing:
rms(total) = 0.91206E-02 rms(broyden)= 0.91195E-02
rms(prec ) = 0.10187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
3.1218 2.5315 1.9555 1.9555 1.2823 1.2823 0.9545 0.9545 0.9135 0.9135
0.7751 0.7751 0.3486 0.4188 0.6360 0.6360 0.5721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36443.45989473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26676396
PAW double counting = 34899.85006571 -34230.25066716
entropy T*S EENTRO = -0.02042971
eigenvalues EBANDS = -2567.88073555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41305410 eV
energy without entropy = -444.39262439 energy(sigma->0) = -444.40624419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8156258E-03 (-0.9893418E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1486394 magnetization
Broyden mixing:
rms(total) = 0.15766E-01 rms(broyden)= 0.15748E-01
rms(prec ) = 0.17528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
3.0455 2.4042 1.7584 1.7584 1.5963 1.3732 1.3732 1.0035 1.0035 0.7801
0.7801 0.8489 0.8489 0.3486 0.4188 0.6262 0.6262 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36444.28862056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27321596
PAW double counting = 34897.83522661 -34228.23582868
entropy T*S EENTRO = -0.01986867
eigenvalues EBANDS = -2567.05983778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41386972 eV
energy without entropy = -444.39400106 energy(sigma->0) = -444.40724683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3884088E-06 (-0.1444547E-04)
number of electron 325.9999966 magnetization
augmentation part 9.1414612 magnetization
Broyden mixing:
rms(total) = 0.27599E-02 rms(broyden)= 0.22537E-02
rms(prec ) = 0.25706E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
3.1066 2.2539 2.2539 1.8870 1.8870 1.2517 1.2517 0.9847 0.9847 0.9514
0.9264 0.9264 0.7808 0.7808 0.6280 0.6280 0.3486 0.4188 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36444.50489933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27966568
PAW double counting = 34899.89490184 -34230.29970597
entropy T*S EENTRO = -0.02132459
eigenvalues EBANDS = -2566.84435037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41386933 eV
energy without entropy = -444.39254475 energy(sigma->0) = -444.40676114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5027520E-03 (-0.5634816E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1417608 magnetization
Broyden mixing:
rms(total) = 0.15684E-02 rms(broyden)= 0.15627E-02
rms(prec ) = 0.17393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
3.9326 2.5962 2.5962 1.9468 1.9468 1.2752 1.2752 1.2480 0.9906 0.9906
0.9112 0.9112 0.7823 0.7823 0.3486 0.4188 0.6270 0.6270 0.7379 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36444.97070818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28387023
PAW double counting = 34901.52419280 -34231.92941337
entropy T*S EENTRO = -0.02117615
eigenvalues EBANDS = -2566.38298082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41437209 eV
energy without entropy = -444.39319594 energy(sigma->0) = -444.40731337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2970992E-03 (-0.5034599E-05)
number of electron 325.9999966 magnetization
augmentation part 9.1422656 magnetization
Broyden mixing:
rms(total) = 0.12201E-02 rms(broyden)= 0.12177E-02
rms(prec ) = 0.14480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
4.3051 2.5672 2.1040 2.1040 1.8151 1.8151 1.1376 1.1376 1.0548 1.0548
0.9458 0.9458 0.9112 0.9112 0.7785 0.7785 0.3486 0.4188 0.6274 0.6274
0.5765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.41354482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28437521
PAW double counting = 34899.42684215 -34229.83031778
entropy T*S EENTRO = -0.02110170
eigenvalues EBANDS = -2565.94276565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41466919 eV
energy without entropy = -444.39356749 energy(sigma->0) = -444.40763529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4634564E-04 (-0.6561637E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1424800 magnetization
Broyden mixing:
rms(total) = 0.12983E-02 rms(broyden)= 0.12982E-02
rms(prec ) = 0.15001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
5.0248 2.6249 2.6249 1.8642 1.8642 1.9007 1.2354 1.2354 0.9726 0.9726
1.1048 1.1048 0.7803 0.7803 0.9488 0.9488 0.3486 0.4188 0.8556 0.6273
0.6273 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.45498631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28305317
PAW double counting = 34898.09766701 -34228.50038655
entropy T*S EENTRO = -0.02111200
eigenvalues EBANDS = -2565.90079425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41471553 eV
energy without entropy = -444.39360353 energy(sigma->0) = -444.40767820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4199471E-04 (-0.4929918E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1419142 magnetization
Broyden mixing:
rms(total) = 0.35706E-03 rms(broyden)= 0.31946E-03
rms(prec ) = 0.35958E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
6.0210 2.5337 2.1949 2.1949 1.7726 1.7726 1.4875 1.4875 1.1850 1.1850
0.9783 0.9783 0.7796 0.7796 0.9518 0.9518 0.3486 0.4188 0.6274 0.6274
0.8233 0.8233 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.53001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28332110
PAW double counting = 34898.12356841 -34228.52621746
entropy T*S EENTRO = -0.02125485
eigenvalues EBANDS = -2565.82600522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41475753 eV
energy without entropy = -444.39350267 energy(sigma->0) = -444.40767257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1650479E-04 (-0.1679835E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1418959 magnetization
Broyden mixing:
rms(total) = 0.24169E-03 rms(broyden)= 0.24079E-03
rms(prec ) = 0.27015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
6.6048 2.7607 2.7607 2.5145 1.8478 1.8478 1.5106 1.5106 1.1986 1.1986
0.9677 0.9677 1.0444 1.0444 0.7794 0.7794 0.3486 0.4188 0.6274 0.6274
0.8893 0.8893 0.8301 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.57680747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28359308
PAW double counting = 34898.19483768 -34228.59746953
entropy T*S EENTRO = -0.02124347
eigenvalues EBANDS = -2565.77952772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41477403 eV
energy without entropy = -444.39353056 energy(sigma->0) = -444.40769287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2257197E-04 (-0.2980351E-06)
number of electron 325.9999966 magnetization
augmentation part 9.1422012 magnetization
Broyden mixing:
rms(total) = 0.69322E-03 rms(broyden)= 0.69045E-03
rms(prec ) = 0.76438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
6.7803 2.7073 2.7073 2.3810 1.8255 1.8255 1.6922 1.3909 1.3909 1.1860
1.1860 0.9683 0.9683 0.7792 0.7792 1.0002 0.3486 0.4188 0.6274 0.6274
0.8779 0.8779 0.5766 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.59160015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28267744
PAW double counting = 34897.66112479 -34228.06319307
entropy T*S EENTRO = -0.02118577
eigenvalues EBANDS = -2565.76446324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41479660 eV
energy without entropy = -444.39361083 energy(sigma->0) = -444.40773468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5313846E-05 (-0.8703500E-07)
number of electron 325.9999966 magnetization
augmentation part 9.1422012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21725.19996919
-Hartree energ DENC = -36445.59929301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28295274
PAW double counting = 34897.91133845 -34228.31357304
entropy T*S EENTRO = -0.02123257
eigenvalues EBANDS = -2565.75683789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41480192 eV
energy without entropy = -444.39356934 energy(sigma->0) = -444.40772439
--------------------------------------------------------------------------------------------------------
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 -89.5551 2 -89.6057 3 -89.5566 4 -89.5692 5 -89.6984
6 -89.7219 7 -89.4342 8 -89.9024 9 -89.4393 10 -89.8946
11 -90.5616 12 -89.5307 13 -89.5699 14 -89.5322 15 -89.6095
16 -89.6999 17 -89.6970 18 -89.5439 19 -89.8929 20 -89.5461
21 -89.9024 22 -89.5541 23 -89.6139 24 -89.5546 25 -89.5677
26 -89.8485 27 -89.6727 28 -89.4116 29 -89.9044 30 -89.4172
31 -89.8943 32 -89.5338 33 -89.5686 34 -89.5351 35 -89.6166
36 -89.6549 37 -89.8333 38 -89.5747 39 -89.8935 40 -89.5738
41 -89.9027 42 -90.5495 43 -76.5599 44 -76.5674 45 -76.6977
46 -76.7023 47 -76.4985 48 -76.3208 49 -76.7024 50 -76.6991
51 -76.2950 52 -76.5153 53 -76.6959 54 -76.6996 55 -76.5296
56 -76.5303 57 -76.7009 58 -76.6968 59 -39.7774 60 -40.0027
61 -40.0357 62 -39.7190 63 -40.1245 64 -40.0323 65 -40.0072
66 -40.1828 67 -39.6927 68 -40.0071 69 -40.0327 70 -39.6865
71 -40.0352 72 -40.0034 73 -38.6453 74 -68.4770 75 -80.9379
76 -80.6230 77 -80.6171 78 -81.0068 79 -80.0995 80 -79.8585
E-fermi : -0.5068 XC(G=0): -5.5681 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2883 2.00000
2 -25.2327 2.00000
3 -24.6742 2.00000
4 -24.6413 2.00000
5 -24.3776 2.00000
6 -21.4381 2.00000
7 -21.3949 2.00000
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10 -20.9058 2.00000
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14 -20.7628 2.00000
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16 -20.6978 2.00000
17 -20.5951 2.00000
18 -20.5677 2.00000
19 -20.5246 2.00000
20 -20.4647 2.00000
21 -20.4037 2.00000
22 -20.1870 2.00000
23 -16.5172 2.00000
24 -12.0811 2.00000
25 -11.4159 2.00000
26 -11.0938 2.00000
27 -11.0046 2.00000
28 -10.7174 2.00000
29 -10.6979 2.00000
30 -10.4566 2.00000
31 -10.3991 2.00000
32 -10.1977 2.00000
33 -10.1647 2.00000
34 -10.0595 2.00000
35 -10.0443 2.00000
36 -9.9563 2.00000
37 -9.9545 2.00000
38 -9.8127 2.00000
39 -9.7779 2.00000
40 -9.7629 2.00000
41 -9.4894 2.00000
42 -9.4471 2.00000
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44 -9.3515 2.00000
45 -9.2129 2.00000
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47 -9.0434 2.00000
48 -8.8816 2.00000
49 -8.8080 2.00000
50 -8.6670 2.00000
51 -8.6002 2.00000
52 -8.4690 2.00000
53 -8.4147 2.00000
54 -8.2192 2.00000
55 -8.1279 2.00000
56 -8.0425 2.00000
57 -7.8995 2.00000
58 -7.7407 2.00000
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60 -7.5288 2.00000
61 -7.4566 2.00000
62 -7.4193 2.00000
63 -7.3516 2.00000
64 -7.3316 2.00000
65 -7.1383 2.00000
66 -7.0690 2.00000
67 -6.9822 2.00000
68 -6.9054 2.00000
69 -6.8570 2.00000
70 -6.7679 2.00000
71 -6.7373 2.00000
72 -6.7073 2.00000
73 -6.6418 2.00000
74 -6.5656 2.00000
75 -6.5594 2.00000
76 -6.4986 2.00000
77 -6.4237 2.00000
78 -6.3233 2.00000
79 -6.1491 2.00000
80 -6.0812 2.00000
81 -6.0211 2.00000
82 -5.9360 2.00000
83 -5.8022 2.00000
84 -5.7788 2.00000
85 -5.6154 2.00000
86 -5.5680 2.00000
87 -5.5154 2.00000
88 -5.4755 2.00000
89 -5.4292 2.00000
90 -5.4174 2.00000
91 -5.2979 2.00000
92 -5.2315 2.00000
93 -5.2052 2.00000
94 -5.1552 2.00000
95 -5.0630 2.00000
96 -4.9242 2.00000
97 -4.9032 2.00000
98 -4.8334 2.00000
99 -4.7592 2.00000
100 -4.7279 2.00000
101 -4.7254 2.00000
102 -4.7242 2.00000
103 -4.5719 2.00000
104 -4.5441 2.00000
105 -4.4968 2.00000
106 -4.4537 2.00000
107 -4.4386 2.00000
108 -4.4222 2.00000
109 -4.3941 2.00000
110 -4.3892 2.00000
111 -4.3574 2.00000
112 -4.3139 2.00000
113 -4.3016 2.00000
114 -4.2844 2.00000
115 -4.2320 2.00000
116 -4.1699 2.00000
117 -4.1423 2.00000
118 -4.1293 2.00000
119 -4.0727 2.00000
120 -3.9494 2.00000
121 -3.9143 2.00000
122 -3.8934 2.00000
123 -3.8173 2.00000
124 -3.8150 2.00000
125 -3.7416 2.00000
126 -3.5141 2.00000
127 -3.4629 2.00000
128 -3.4429 2.00000
129 -3.4351 2.00000
130 -3.3510 2.00000
131 -3.2862 2.00000
132 -3.2564 2.00000
133 -3.2021 2.00000
134 -3.1864 2.00000
135 -3.1730 2.00000
136 -2.9162 2.00000
137 -2.8784 2.00000
138 -2.5996 2.00000
139 -2.3973 2.00000
140 -2.3738 2.00000
141 -2.3705 2.00000
142 -2.2857 2.00000
143 -2.2094 2.00000
144 -2.1859 2.00000
145 -2.0639 2.00000
146 -2.0546 2.00000
147 -2.0395 2.00000
148 -2.0127 2.00000
149 -1.9733 2.00000
150 -1.9641 2.00000
151 -1.9399 2.00000
152 -1.8865 2.00000
153 -1.8357 2.00000
154 -1.8105 2.00000
155 -1.6817 2.00000
156 -1.6659 2.00000
157 -1.5251 2.00000
158 -1.5119 2.00000
159 -1.3877 2.00000
160 -1.1743 2.00002
161 -0.9840 2.00379
162 -0.7166 2.05898
163 -0.4310 0.40693
164 -0.3973 0.21012
165 0.5826 -0.00000
166 0.9057 -0.00000
167 0.9111 -0.00000
168 0.9729 -0.00000
169 0.9808 -0.00000
170 0.9860 -0.00000
171 1.1544 -0.00000
172 1.1819 -0.00000
173 1.2060 -0.00000
174 1.2717 -0.00000
175 1.3190 -0.00000
176 1.4826 -0.00000
177 1.4973 -0.00000
178 1.6464 -0.00000
179 1.7939 -0.00000
180 1.8343 -0.00000
181 1.9647 -0.00000
182 1.9679 -0.00000
183 2.3381 -0.00000
184 2.3441 -0.00000
185 2.4227 -0.00000
186 2.4927 -0.00000
187 2.5061 -0.00000
188 2.5388 -0.00000
189 2.6654 -0.00000
190 2.7180 -0.00000
191 2.7275 -0.00000
192 2.7580 -0.00000
193 2.7903 -0.00000
194 2.8011 -0.00000
195 2.8142 -0.00000
196 3.0846 -0.00000
197 3.0930 -0.00000
198 3.1602 -0.00000
199 3.2513 -0.00000
200 3.4380 -0.00000
201 3.4416 -0.00000
202 3.4472 -0.00000
203 3.4764 -0.00000
204 3.4821 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2857 2.00000
2 -25.2339 2.00000
3 -24.6737 2.00000
4 -24.6408 2.00000
5 -24.3768 2.00000
6 -21.2806 2.00000
7 -21.2789 2.00000
8 -21.2475 2.00000
9 -21.2459 2.00000
10 -21.1662 2.00000
11 -21.1483 2.00000
12 -20.9742 2.00000
13 -20.6885 2.00000
14 -20.6164 2.00000
15 -20.5858 2.00000
16 -20.5837 2.00000
17 -20.5597 2.00000
18 -20.5456 2.00000
19 -20.5435 2.00000
20 -20.5222 2.00000
21 -20.3611 2.00000
22 -20.3278 2.00000
23 -16.5167 2.00000
24 -11.5579 2.00000
25 -11.5446 2.00000
26 -10.9701 2.00000
27 -10.9167 2.00000
28 -10.7624 2.00000
29 -10.6615 2.00000
30 -10.5556 2.00000
31 -10.5398 2.00000
32 -10.5184 2.00000
33 -10.3794 2.00000
34 -10.3158 2.00000
35 -10.2378 2.00000
36 -10.1064 2.00000
37 -10.0372 2.00000
38 -10.0023 2.00000
39 -9.9655 2.00000
40 -9.5888 2.00000
41 -9.5498 2.00000
42 -9.4043 2.00000
43 -9.3499 2.00000
44 -9.2778 2.00000
45 -9.2180 2.00000
46 -9.1162 2.00000
47 -9.1138 2.00000
48 -9.0697 2.00000
49 -9.0365 2.00000
50 -8.5810 2.00000
51 -8.4405 2.00000
52 -8.3802 2.00000
53 -8.1769 2.00000
54 -8.1734 2.00000
55 -8.0943 2.00000
56 -8.0297 2.00000
57 -7.9931 2.00000
58 -7.7980 2.00000
59 -7.5922 2.00000
60 -7.3586 2.00000
61 -7.3150 2.00000
62 -7.2524 2.00000
63 -7.2481 2.00000
64 -7.1672 2.00000
65 -7.1385 2.00000
66 -7.1152 2.00000
67 -7.0204 2.00000
68 -6.9097 2.00000
69 -6.8915 2.00000
70 -6.7363 2.00000
71 -6.5972 2.00000
72 -6.4963 2.00000
73 -6.4023 2.00000
74 -6.3785 2.00000
75 -6.2787 2.00000
76 -6.1343 2.00000
77 -5.9649 2.00000
78 -5.8394 2.00000
79 -5.8117 2.00000
80 -5.7964 2.00000
81 -5.7386 2.00000
82 -5.7138 2.00000
83 -5.6407 2.00000
84 -5.6198 2.00000
85 -5.5878 2.00000
86 -5.5040 2.00000
87 -5.4307 2.00000
88 -5.3983 2.00000
89 -5.2549 2.00000
90 -5.1955 2.00000
91 -5.1808 2.00000
92 -5.1651 2.00000
93 -5.0994 2.00000
94 -5.0947 2.00000
95 -5.0845 2.00000
96 -4.9602 2.00000
97 -4.9494 2.00000
98 -4.9326 2.00000
99 -4.8941 2.00000
100 -4.8391 2.00000
101 -4.7723 2.00000
102 -4.7388 2.00000
103 -4.7128 2.00000
104 -4.6786 2.00000
105 -4.6482 2.00000
106 -4.6159 2.00000
107 -4.5586 2.00000
108 -4.5013 2.00000
109 -4.4508 2.00000
110 -4.4227 2.00000
111 -4.3605 2.00000
112 -4.3396 2.00000
113 -4.3000 2.00000
114 -4.2944 2.00000
115 -4.2748 2.00000
116 -4.2240 2.00000
117 -4.1882 2.00000
118 -4.0962 2.00000
119 -4.0661 2.00000
120 -4.0227 2.00000
121 -3.9612 2.00000
122 -3.9413 2.00000
123 -3.8374 2.00000
124 -3.7929 2.00000
125 -3.7057 2.00000
126 -3.6757 2.00000
127 -3.6317 2.00000
128 -3.6248 2.00000
129 -3.5560 2.00000
130 -3.5468 2.00000
131 -3.4222 2.00000
132 -3.3784 2.00000
133 -3.2128 2.00000
134 -3.1795 2.00000
135 -3.0883 2.00000
136 -3.0632 2.00000
137 -2.9901 2.00000
138 -2.9890 2.00000
139 -2.8303 2.00000
140 -2.8135 2.00000
141 -2.8034 2.00000
142 -2.7588 2.00000
143 -2.6530 2.00000
144 -2.6021 2.00000
145 -2.5892 2.00000
146 -2.4476 2.00000
147 -2.3799 2.00000
148 -2.3726 2.00000
149 -2.1935 2.00000
150 -2.0550 2.00000
151 -2.0513 2.00000
152 -1.9539 2.00000
153 -1.9390 2.00000
154 -1.9052 2.00000
155 -1.8944 2.00000
156 -1.7655 2.00000
157 -1.7574 2.00000
158 -1.6720 2.00000
159 -1.6488 2.00000
160 -1.5907 2.00000
161 -1.5772 2.00000
162 -1.4387 2.00000
163 -1.4282 2.00000
164 -0.4297 0.39866
165 0.6458 -0.00000
166 0.6509 -0.00000
167 1.1207 -0.00000
168 1.1221 -0.00000
169 1.8175 -0.00000
170 1.8246 -0.00000
171 1.8815 -0.00000
172 1.8894 -0.00000
173 1.9085 -0.00000
174 1.9153 -0.00000
175 2.0684 -0.00000
176 2.0718 -0.00000
177 2.2644 -0.00000
178 2.2742 -0.00000
179 2.4587 -0.00000
180 2.4670 -0.00000
181 2.5357 -0.00000
182 2.5423 -0.00000
183 2.6361 -0.00000
184 2.6488 -0.00000
185 2.6603 -0.00000
186 2.6721 -0.00000
187 2.6745 -0.00000
188 2.6850 -0.00000
189 2.8755 -0.00000
190 2.8773 -0.00000
191 2.9106 -0.00000
192 2.9160 -0.00000
193 3.0881 -0.00000
194 3.1064 -0.00000
195 3.6128 -0.00000
196 3.6170 -0.00000
197 3.6818 -0.00000
198 3.6963 -0.00000
199 3.7640 -0.00000
200 3.7664 -0.00000
201 3.7786 -0.00000
202 3.7858 -0.00000
203 3.8935 -0.00000
204 3.9044 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2877 2.00000
2 -25.2320 2.00000
3 -24.6739 2.00000
4 -24.6411 2.00000
5 -24.3774 2.00000
6 -21.4214 2.00000
7 -21.4124 2.00000
8 -21.3294 2.00000
9 -20.9738 2.00000
10 -20.9054 2.00000
11 -20.9050 2.00000
12 -20.9015 2.00000
13 -20.9012 2.00000
14 -20.7627 2.00000
15 -20.7281 2.00000
16 -20.7019 2.00000
17 -20.5958 2.00000
18 -20.5663 2.00000
19 -20.5193 2.00000
20 -20.4427 2.00000
21 -20.4240 2.00000
22 -20.1884 2.00000
23 -16.5171 2.00000
24 -11.8317 2.00000
25 -11.8021 2.00000
26 -11.2030 2.00000
27 -11.1751 2.00000
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31 -10.1668 2.00000
32 -10.0586 2.00000
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34 -9.9943 2.00000
35 -9.9501 2.00000
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37 -9.8700 2.00000
38 -9.8467 2.00000
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60 -7.4733 2.00000
61 -7.4557 2.00000
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63 -7.2261 2.00000
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69 -6.7360 2.00000
70 -6.6943 2.00000
71 -6.6237 2.00000
72 -6.5739 2.00000
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74 -6.5548 2.00000
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80 -6.1258 2.00000
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82 -5.8912 2.00000
83 -5.8508 2.00000
84 -5.8328 2.00000
85 -5.8186 2.00000
86 -5.5612 2.00000
87 -5.5444 2.00000
88 -5.4910 2.00000
89 -5.4402 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27733.15602-33115.02950 27107.00793 50.25322 -44.32554 -158.14721
Hartree 32146.90792-26848.40872 31147.11089 44.29844 -46.63276 -97.93821
E(xc) -1327.76514 -1329.42922 -1327.24660 0.03410 0.04609 -0.22144
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augment -27.60626 -17.15204 -25.03239 0.43875 0.12405 5.51590
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Total -3.3606146 -18.7608485 -19.8901203 -0.1929893 -0.3447374 -1.5097999
in kB -2.5599724 -14.2912113 -15.1514422 -0.1470110 -0.2626062 -1.1501009
external PRESSURE = -10.6675420 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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0.346E+02 -.338E+03 0.542E+02 -.658E+02 0.342E+03 -.373E+02 0.313E+02 -.305E+01 -.168E+02 -.190E-03 -.132E-02 0.346E-03
-.464E+02 -.440E+03 -.196E+02 0.686E+02 0.461E+03 0.257E+02 -.222E+02 -.209E+02 -.615E+01 0.134E-04 -.847E-03 -.729E-04
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.613E+01 0.137E-04 0.154E-02 -.252E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.653E+01 -.168E-04 0.103E-02 -.434E-04
-.472E+02 -.451E+03 0.731E+01 0.698E+02 0.471E+03 -.137E+02 -.225E+02 -.207E+02 0.638E+01 0.569E-04 -.944E-03 -.188E-03
0.657E+01 -.204E+03 -.140E+02 -.962E+01 0.198E+03 -.306E+01 0.307E+01 0.635E+01 0.171E+02 -.167E-03 -.130E-02 -.409E-03
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.209E+02 0.649E+01 0.110E-04 0.939E-03 -.133E-03
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 0.496E-05 0.140E-02 0.430E-03
0.402E+02 -.852E+02 0.315E+02 -.453E+02 0.860E+02 -.360E+02 0.511E+01 -.844E+00 0.451E+01 0.212E-04 -.188E-03 -.145E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.416E-04 0.215E-03 0.330E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 0.304E-04 0.124E-03 -.397E-04
0.420E+02 -.851E+02 -.288E+02 -.471E+02 0.861E+02 0.332E+02 0.511E+01 -.103E+01 -.448E+01 0.129E-03 -.181E-03 -.103E-03
0.435E+02 -.117E+03 -.169E+02 -.490E+02 0.122E+03 0.166E+02 0.582E+01 -.531E+01 0.320E+00 0.754E-04 -.309E-03 0.288E-05
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.828E+00 -.470E+01 0.548E-04 0.118E-03 0.252E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.417E-04 0.209E-03 0.256E-05
-.428E+02 -.115E+03 0.173E+02 0.488E+02 0.121E+03 -.171E+02 -.601E+01 -.543E+01 -.244E+00 0.364E-04 -.219E-03 0.286E-04
0.380E+02 -.819E+02 0.300E+02 -.431E+02 0.828E+02 -.344E+02 0.515E+01 -.933E+00 0.439E+01 -.175E-04 -.152E-03 -.423E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.418E-05 0.214E-03 0.441E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.129E-04 0.124E-03 -.253E-04
0.347E+02 -.845E+02 -.328E+02 -.397E+02 0.855E+02 0.372E+02 0.504E+01 -.922E+00 -.441E+01 0.106E-03 -.179E-03 -.125E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.263E-04 0.117E-03 0.317E-05
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 0.550E-09 0.209E-03 0.374E-04
0.103E+02 -.140E+03 -.813E+01 -.108E+02 0.146E+03 0.857E+01 0.540E+00 -.659E+01 -.449E+00 -.391E-05 -.337E-03 0.361E-04
0.638E+01 -.488E+03 -.585E+01 -.581E+01 0.485E+03 0.539E+01 -.607E+00 0.328E+01 0.523E+00 -.145E-04 -.146E-02 0.912E-04
-.207E+03 -.745E+03 -.526E+02 0.247E+03 0.758E+03 0.461E+02 -.410E+02 -.129E+02 0.651E+01 -.692E-03 -.203E-02 0.327E-03
-.529E+02 -.772E+03 0.323E+03 0.640E+02 0.790E+03 -.367E+03 -.111E+02 -.181E+02 0.431E+02 -.606E-05 -.172E-02 0.168E-03
0.509E+02 -.778E+03 -.324E+03 -.610E+02 0.796E+03 0.368E+03 0.100E+02 -.180E+02 -.432E+02 0.133E-03 -.156E-02 -.142E-03
0.203E+03 -.745E+03 0.562E+02 -.244E+03 0.757E+03 -.506E+02 0.409E+02 -.126E+02 -.564E+01 0.704E-03 -.222E-02 -.333E-04
0.198E+03 -.700E+03 -.194E+03 -.210E+03 0.706E+03 0.206E+03 0.125E+02 -.568E+01 -.117E+02 -.185E-02 0.605E-03 0.257E-02
-.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.128E+02 -.283E+01 0.118E+02 0.244E-02 0.108E-02 -.248E-02
-----------------------------------------------------------------------------------------------
-.742E+02 -.104E+01 0.132E+00 0.114E-12 -.568E-12 0.853E-13 0.741E+02 0.103E+01 -.158E+00 0.197E-02 -.227E-01 0.266E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49695 7.76658 0.68734 0.002130 -0.001604 0.002690
6.49861 9.75131 4.81970 0.001815 0.001894 0.005009
0.74861 7.76719 2.09378 0.000177 0.000870 -0.001332
0.75074 9.69775 3.44728 0.001480 0.007347 -0.002539
6.53994 13.69291 4.71208 0.003645 0.010492 0.010851
0.79269 13.60450 3.34797 -0.014205 -0.006560 -0.015466
6.50806 11.59899 0.70387 0.011643 0.020619 -0.009543
6.46964 5.79604 4.78947 -0.000868 -0.000550 0.004319
0.75982 11.60368 2.09264 -0.002807 0.009735 0.004659
0.72246 5.77962 3.40568 0.001764 -0.000693 -0.004438
2.64691 16.64842 5.64693 0.000903 -0.134590 0.021910
6.49626 7.78290 6.11487 0.000273 0.002375 0.000806
6.50650 9.70042 10.17579 -0.000901 0.005564 0.002990
0.74960 7.78466 7.51122 0.002116 0.005012 -0.000372
0.75810 9.75757 8.80082 0.000938 0.009241 -0.005308
6.50820 13.59524 10.28126 0.026932 0.002794 0.008682
0.75377 13.69348 8.91319 0.002115 -0.066066 0.043340
6.51162 11.74859 6.10101 0.000330 -0.002325 0.020555
6.46918 5.77710 10.21639 0.000192 -0.000097 0.004626
0.75579 11.75402 7.51424 0.003679 -0.012823 -0.021882
0.72195 5.79639 8.83255 0.000685 -0.000457 -0.004325
2.66385 7.76533 0.68746 0.003061 -0.000469 0.006422
2.66967 9.74715 4.81613 -0.004615 0.012386 0.011526
4.58052 7.76381 2.09150 -0.001605 0.000682 -0.000617
4.58602 9.69370 3.44390 -0.002758 0.009588 -0.004401
2.72556 13.65530 4.69562 -0.013486 -0.051515 -0.030199
4.63702 13.59834 3.33132 0.021339 -0.022650 -0.023573
2.67247 11.59601 0.71028 -0.004825 0.001517 0.004346
2.63924 5.79370 4.78896 0.000541 0.002703 0.005213
4.59465 11.59729 2.08572 0.005158 0.010220 -0.005855
4.55453 5.77677 3.40336 0.000389 -0.000883 -0.002165
2.66589 7.78017 6.11500 0.003973 0.010068 -0.003056
2.67022 9.70039 10.17865 0.001149 -0.000302 0.000716
4.58126 7.78509 7.51322 0.000020 0.002427 0.001016
4.58826 9.75623 8.80654 -0.001420 -0.004544 -0.001101
2.66050 13.58858 10.29409 0.004408 -0.014819 0.027467
4.57145 13.64966 8.93532 0.016228 0.011667 0.005051
2.67516 11.73767 6.10977 -0.001267 -0.016361 0.015381
2.63653 5.77590 10.21735 0.000090 -0.000872 0.003788
4.59494 11.74316 7.50805 -0.005215 -0.025147 -0.025273
4.55272 5.79617 8.83400 0.002466 0.000015 -0.004090
4.63040 16.66877 8.02932 0.020149 -0.166193 0.044825
2.79177 15.02935 5.61242 -0.063208 -0.003671 0.022110
0.85417 14.93048 2.30792 -0.008986 0.010146 -0.006930
2.55485 4.49887 5.86932 0.004492 -0.001559 0.000882
0.63761 4.47150 2.34110 0.004238 -0.002848 -0.001295
2.76632 14.90630 0.49922 -0.022537 0.009230 0.015695
0.86741 15.09923 8.04291 -0.353508 0.326838 -0.035047
2.55305 4.46847 0.44538 0.004207 -0.002833 0.000697
0.63909 4.50465 7.74835 0.004587 -0.004069 -0.001877
6.45740 15.08838 5.60674 0.023181 0.012353 -0.003554
4.70215 14.91178 2.28134 -0.010182 0.017205 -0.008395
6.38607 4.50265 5.87148 0.003670 -0.003763 0.000485
4.47052 4.46777 2.33985 0.003430 -0.002845 -0.000541
6.60593 14.92075 0.48123 -0.027131 0.014344 0.011012
4.53197 15.04485 8.04860 0.021494 0.011030 0.020063
6.38649 4.47028 0.44515 0.003840 -0.003341 0.000379
4.47011 4.50522 7.74899 0.004129 -0.003611 -0.001311
0.08943 15.02018 1.65358 0.009431 -0.010003 0.015896
7.14700 4.41986 6.52376 -0.000234 0.001364 -0.003006
1.39648 4.38376 1.68901 -0.000914 0.002109 0.001015
2.00197 15.02194 1.14932 0.019143 -0.002796 -0.009797
0.11897 15.74307 8.02051 0.289036 -0.266627 0.016740
7.14453 4.38535 1.09886 -0.000899 0.002393 -0.003286
1.40043 4.42021 7.09704 -0.000601 0.001253 0.001665
7.20289 15.72398 5.61786 -0.031820 -0.022303 -0.016882
3.92677 15.01412 1.64027 0.007499 -0.004443 0.015088
3.31518 4.41590 6.52204 0.000185 0.003231 -0.002729
5.22871 4.38135 1.68669 -0.000708 0.003416 0.002903
5.83885 15.02320 1.13493 0.017010 -0.003514 -0.014524
3.31208 4.38166 1.09754 -0.001064 0.002767 -0.002049
5.23156 4.42213 7.09744 -0.000397 0.001266 0.002280
3.51136 18.36042 6.93683 0.001921 -0.162890 -0.008067
3.59891 17.32043 6.86484 -0.030521 0.300307 0.065599
6.19308 17.02486 7.81903 -0.041397 0.001422 -0.002249
3.00010 17.22117 4.20169 -0.007329 0.077133 -0.063805
4.30637 17.25012 9.48152 0.011097 0.013627 -0.018185
1.07455 16.98674 5.82483 0.045281 -0.009593 -0.051593
3.24355 20.09369 7.22298 -0.115101 0.007353 0.102721
4.42618 20.14528 6.13056 0.152852 0.084232 -0.130761
-----------------------------------------------------------------------------------
total drift: -0.023725 -0.037955 -0.025523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4148019163 eV
energy without entropy= -444.3935693425 energy(sigma->0) = -444.40772439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.486 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.926 0.163 1.794
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.789
27 0.709 0.930 0.152 1.791
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 1.707
36 0.710 0.930 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.485 2.066
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.936 0.010 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.976 0.005 4.217
57 1.247 2.931 0.009 4.187
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 0.145 0.005 0.000 0.151
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 0.153
67 0.136 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 0.144 0.004 0.000 0.148
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.230
79 1.504 3.557 0.004 5.065
80 1.505 3.546 0.004 5.055
--------------------------------------------------
tot 61.82 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 816.780
User time (sec): 814.920
System time (sec): 1.860
Elapsed time (sec): 817.016
Maximum memory used (kb): 1592972.
Average memory used (kb): N/A
Minor page faults: 181591
Major page faults: 0
Voluntary context switches: 9210