./iterations/neb0_image04_iter35_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 16:04:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.526- 76 1.58 78 1.62 43 1.64 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 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 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.60 75 1.60 56 1.65 74 1.66
43 0.358 0.594 0.518- 26 1.62 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.754- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.596 0.744- 37 1.63 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.033 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.744 0.653- 79 1.02
74 0.464 0.684 0.633- 11 1.66 42 1.66
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.389- 11 1.58
77 0.556 0.680 0.876- 42 1.60
78 0.129 0.669 0.553- 11 1.62
79 0.418 0.783 0.676- 73 1.02
80 0.594 0.747 0.507-
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)
0.848316600 0.307122860 0.062953030
0.848700930 0.385122650 0.444552570
0.098271900 0.306999110 0.192984310
0.098457520 0.383136160 0.317909610
0.855473110 0.541287930 0.436821810
0.103901380 0.537471120 0.307424760
0.848941800 0.458337280 0.065315080
0.844938870 0.229302940 0.442201440
0.099421010 0.458338030 0.192867060
0.094820090 0.228552970 0.313911510
0.334526620 0.658739680 0.525606850
0.848717000 0.307663590 0.564518550
0.849070780 0.383593170 0.938961930
0.098648240 0.308086200 0.693828730
0.099417360 0.386202760 0.812637620
0.849134050 0.537338910 0.949016040
0.099671800 0.541719580 0.822947610
0.850014270 0.464020740 0.561872290
0.844980010 0.228505140 0.942732620
0.099046660 0.465281430 0.693329170
0.095025630 0.229366940 0.814835490
0.348335010 0.307087220 0.062994860
0.348974760 0.385010380 0.444134380
0.598364520 0.307111890 0.192929400
0.599193630 0.383126120 0.317966970
0.354649310 0.540914160 0.435437110
0.605616100 0.538446460 0.308591450
0.350467340 0.458289760 0.066446440
0.344934380 0.229066900 0.442052110
0.600517850 0.458808730 0.194560680
0.594959320 0.228677360 0.313865530
0.348404260 0.307474880 0.564356030
0.349506370 0.383701690 0.939494890
0.598508440 0.307867030 0.693499870
0.599227530 0.385846760 0.812312260
0.347998210 0.536765410 0.950925230
0.596383720 0.540550600 0.822177350
0.349503040 0.463942830 0.562534870
0.344954360 0.228474830 0.942823440
0.600059220 0.464377570 0.692651880
0.594933590 0.229240170 0.814799480
0.601081770 0.660578540 0.739606390
0.357693570 0.594327180 0.518396990
0.111699100 0.589516400 0.211533980
0.333897270 0.177852160 0.541200210
0.083610730 0.176924960 0.215919050
0.362483900 0.588647620 0.046585770
0.129688140 0.599258550 0.753547150
0.333714280 0.176966900 0.041124380
0.083912770 0.178601310 0.714468800
0.852795980 0.594106130 0.525875140
0.614165290 0.589745670 0.211147090
0.833757100 0.178141870 0.541488990
0.583919500 0.177060600 0.215845690
0.861821020 0.589355730 0.044614030
0.594353240 0.595500030 0.743699530
0.833871260 0.177011590 0.041065870
0.583786040 0.178380980 0.714677150
0.012019050 0.593556800 0.151224190
0.933054630 0.174735810 0.601582930
0.182682100 0.173316530 0.155866720
0.262374940 0.593649780 0.106025720
0.033380950 0.622921630 0.731981550
0.932861640 0.173418140 0.101213270
0.183387560 0.174988840 0.654591110
0.942963670 0.621669590 0.521295060
0.513336800 0.593875860 0.151652180
0.433090550 0.174413480 0.601343820
0.682901920 0.173449880 0.155709760
0.762231530 0.593996360 0.104964350
0.432778890 0.173392810 0.101198140
0.683188990 0.174896660 0.654685850
0.438028160 0.744321070 0.653027960
0.464412270 0.683646620 0.633233500
0.802934660 0.674721130 0.721067970
0.361818010 0.678183750 0.388519120
0.556213430 0.680181330 0.875827220
0.129412270 0.668551430 0.553402650
0.417596670 0.782825810 0.675884660
0.594136480 0.746774850 0.507375080
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)
0.84831660 0.30712286 0.06295303
0.84870093 0.38512265 0.44455257
0.09827190 0.30699911 0.19298431
0.09845752 0.38313616 0.31790961
0.85547311 0.54128793 0.43682181
0.10390138 0.53747112 0.30742476
0.84894180 0.45833728 0.06531508
0.84493887 0.22930294 0.44220144
0.09942101 0.45833803 0.19286706
0.09482009 0.22855297 0.31391151
0.33452662 0.65873968 0.52560685
0.84871700 0.30766359 0.56451855
0.84907078 0.38359317 0.93896193
0.09864824 0.30808620 0.69382873
0.09941736 0.38620276 0.81263762
0.84913405 0.53733891 0.94901604
0.09967180 0.54171958 0.82294761
0.85001427 0.46402074 0.56187229
0.84498001 0.22850514 0.94273262
0.09904666 0.46528143 0.69332917
0.09502563 0.22936694 0.81483549
0.34833501 0.30708722 0.06299486
0.34897476 0.38501038 0.44413438
0.59836452 0.30711189 0.19292940
0.59919363 0.38312612 0.31796697
0.35464931 0.54091416 0.43543711
0.60561610 0.53844646 0.30859145
0.35046734 0.45828976 0.06644644
0.34493438 0.22906690 0.44205211
0.60051785 0.45880873 0.19456068
0.59495932 0.22867736 0.31386553
0.34840426 0.30747488 0.56435603
0.34950637 0.38370169 0.93949489
0.59850844 0.30786703 0.69349987
0.59922753 0.38584676 0.81231226
0.34799821 0.53676541 0.95092523
0.59638372 0.54055060 0.82217735
0.34950304 0.46394283 0.56253487
0.34495436 0.22847483 0.94282344
0.60005922 0.46437757 0.69265188
0.59493359 0.22924017 0.81479948
0.60108177 0.66057854 0.73960639
0.35769357 0.59432718 0.51839699
0.11169910 0.58951640 0.21153398
0.33389727 0.17785216 0.54120021
0.08361073 0.17692496 0.21591905
0.36248390 0.58864762 0.04658577
0.12968814 0.59925855 0.75354715
0.33371428 0.17696690 0.04112438
0.08391277 0.17860131 0.71446880
0.85279598 0.59410613 0.52587514
0.61416529 0.58974567 0.21114709
0.83375710 0.17814187 0.54148899
0.58391950 0.17706060 0.21584569
0.86182102 0.58935573 0.04461403
0.59435324 0.59550003 0.74369953
0.83387126 0.17701159 0.04106587
0.58378604 0.17838098 0.71467715
0.01201905 0.59355680 0.15122419
0.93305463 0.17473581 0.60158293
0.18268210 0.17331653 0.15586672
0.26237494 0.59364978 0.10602572
0.03338095 0.62292163 0.73198155
0.93286164 0.17341814 0.10121327
0.18338756 0.17498884 0.65459111
0.94296367 0.62166959 0.52129506
0.51333680 0.59387586 0.15165218
0.43309055 0.17441348 0.60134382
0.68290192 0.17344988 0.15570976
0.76223153 0.59399636 0.10496435
0.43277889 0.17339281 0.10119814
0.68318899 0.17489666 0.65468585
0.43802816 0.74432107 0.65302796
0.46441227 0.68364662 0.63323350
0.80293466 0.67472113 0.72106797
0.36181801 0.67818375 0.38851912
0.55621343 0.68018133 0.87582722
0.12941227 0.66855143 0.55340265
0.41759667 0.78282581 0.67588466
0.59413648 0.74677485 0.50737508
position of ions in cartesian coordinates (Angst):
6.50073494 7.77825498 0.68223835
6.50368010 9.75369326 4.81773178
0.75306740 7.77512086 2.09142114
0.75448982 9.70338302 3.44526910
6.55557599 13.70876637 4.73395153
0.79620667 13.61210108 3.33164205
6.50552591 11.60794162 0.70783650
6.47485105 5.80737212 4.79225198
0.76187314 11.60796062 2.09015047
0.72661583 5.78837823 3.40194065
2.56351094 16.68337288 5.69613809
6.50380324 7.79194961 6.11783430
6.50651429 9.71495734 10.17577457
0.75595133 7.80265272 7.51920234
0.76184517 9.78104834 8.80676517
6.50699914 13.60875270 10.28473357
0.76379497 13.71969843 8.91849722
6.51374435 11.75188207 6.08915609
6.47516631 5.78716688 10.21663851
0.75900446 11.78381055 7.51378848
0.72819091 5.80899300 8.83058406
2.66932602 7.77735235 0.68269168
2.67422848 9.75084989 4.81319975
4.58532715 7.77797715 2.09082607
4.59168071 9.70312874 3.44589073
2.71771313 13.69930020 4.71894517
4.64089674 13.63680274 3.34428578
2.68566627 11.60673812 0.72009735
2.64326665 5.80139412 4.79063365
4.60182834 11.61988166 2.10850467
4.55923277 5.79152855 3.40144235
2.66985668 7.78717031 6.11607303
2.67830226 9.71770574 10.18155039
4.58643003 7.79710198 7.51563840
4.59194049 9.77203221 8.80323916
2.66674508 13.59422813 10.30542396
4.57014808 13.69009261 8.91014971
2.67827675 11.74990890 6.09633665
2.64341976 5.78639924 10.21762275
4.59831381 11.76091921 7.50644851
4.55903559 5.80578239 8.83019381
4.60614971 16.72994422 8.01530675
2.74104160 15.05204903 5.61800296
0.85596137 14.93021025 2.29244874
2.55868817 4.50431937 5.86512739
0.64071739 4.48083692 2.33997088
2.77775037 14.90820735 0.50486210
0.99381319 15.17694189 8.16638639
2.55728590 4.48189910 0.44567560
0.64303195 4.52329250 7.74288415
6.53506087 15.04645067 5.69904562
4.70641003 14.93601679 2.28825591
6.38916403 4.51165663 5.86825697
4.47463352 4.48427217 2.33917586
6.60422066 14.92614109 0.48349384
4.55458831 15.08175286 8.05966517
6.39003885 4.48303093 0.44504151
4.47361080 4.51771238 7.74514209
0.09210318 15.03253823 1.63885587
7.15009094 4.42539407 6.51951062
1.39991120 4.38944910 1.68916817
2.01060540 15.03489306 1.14902829
0.25580156 15.77623779 7.93267437
7.14861203 4.39202250 1.09687452
1.40531721 4.43180236 7.09397405
7.22602490 15.74452837 5.64941010
3.93375123 15.04061881 1.64349410
3.31881619 4.41723068 6.51691933
5.23314570 4.39282635 1.68746715
5.84105644 15.04367061 1.13752595
3.31642791 4.39138098 1.09671055
5.23534555 4.42946779 7.09500077
3.35665359 18.85082428 7.07703379
3.55883767 17.31417103 6.86251608
6.15296859 17.08812228 7.81440107
2.77264759 17.17581729 4.21048272
4.26231914 17.22640840 9.49156730
0.99169917 16.93186723 5.99736840
3.20008504 19.82600303 7.32473779
4.55292726 18.91296921 5.49855566
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2347
Maximum index for augmentation-charges 4219 (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) : 0.2090044E+04 (-0.1161227E+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 = 22711.26209583
-Hartree energ DENC = -36889.39633962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66270883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00228917
eigenvalues EBANDS = -541.56924636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.04428240 eV
energy without entropy = 2090.04657157 energy(sigma->0) = 2090.04504546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231818E+04 (-0.2140919E+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 = 22711.26209583
-Hartree energ DENC = -36889.39633962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66270883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01327331
eigenvalues EBANDS = -2773.37605011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.77350548 eV
energy without entropy = -141.76023217 energy(sigma->0) = -141.76908104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3246195E+03 (-0.3212381E+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 = 22711.26209583
-Hartree energ DENC = -36889.39633962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66270883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02771281
eigenvalues EBANDS = -3097.98107466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.39296954 eV
energy without entropy = -466.36525672 energy(sigma->0) = -466.38373193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1217308E+02 (-0.1212222E+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 = 22711.26209583
-Hartree energ DENC = -36889.39633962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66270883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02966581
eigenvalues EBANDS = -3110.15220113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.56604901 eV
energy without entropy = -478.53638319 energy(sigma->0) = -478.55616040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4412156E+00 (-0.4409876E+00)
number of electron 326.0000045 magnetization
augmentation part 12.2534882 magnetization
Broyden mixing:
rms(total) = 0.43162E+01 rms(broyden)= 0.43130E+01
rms(prec ) = 0.45110E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -36889.39633962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66270883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02968118
eigenvalues EBANDS = -3110.59340139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.00726463 eV
energy without entropy = -478.97758345 energy(sigma->0) = -478.99737090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3171278E+02 (-0.1457999E+02)
number of electron 326.0000031 magnetization
augmentation part 8.4928024 magnetization
Broyden mixing:
rms(total) = 0.37698E+01 rms(broyden)= 0.37673E+01
rms(prec ) = 0.40416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
0.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37286.10796287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34264362
PAW double counting = 19980.14025880 -19311.37989711
entropy T*S EENTRO = -0.02782024
eigenvalues EBANDS = -2702.40568009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.29448785 eV
energy without entropy = -447.26666761 energy(sigma->0) = -447.28521443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7106168E+01 (-0.2929035E+02)
number of electron 326.0000053 magnetization
augmentation part 9.4281016 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20773E+01
rms(prec ) = 0.21941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
1.1607 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37319.01968510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35639559
PAW double counting = 24172.91249406 -23502.90068147
entropy T*S EENTRO = -0.03193068
eigenvalues EBANDS = -2677.86121863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.40065618 eV
energy without entropy = -454.36872551 energy(sigma->0) = -454.39001262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6083872E+01 (-0.8296198E+00)
number of electron 326.0000055 magnetization
augmentation part 9.5012677 magnetization
Broyden mixing:
rms(total) = 0.12669E+01 rms(broyden)= 0.12666E+01
rms(prec ) = 0.13728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
0.4643 0.9588 2.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37360.64882410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63669215
PAW double counting = 29390.73942259 -28721.32515725
entropy T*S EENTRO = -0.00201512
eigenvalues EBANDS = -2633.86087297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.31678466 eV
energy without entropy = -448.31476954 energy(sigma->0) = -448.31611295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2416374E+01 (-0.1814350E+01)
number of electron 326.0000051 magnetization
augmentation part 8.9393759 magnetization
Broyden mixing:
rms(total) = 0.99034E+00 rms(broyden)= 0.98467E+00
rms(prec ) = 0.10549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.0429 0.9918 0.4373 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37388.39466625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71956253
PAW double counting = 35247.79710513 -34579.45765203
entropy T*S EENTRO = 0.01834864
eigenvalues EBANDS = -2608.72707839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90041034 eV
energy without entropy = -445.91875898 energy(sigma->0) = -445.90652655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7927913E+00 (-0.3669203E+00)
number of electron 326.0000050 magnetization
augmentation part 8.8956425 magnetization
Broyden mixing:
rms(total) = 0.10518E+01 rms(broyden)= 0.10511E+01
rms(prec ) = 0.11154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
1.9906 0.9842 0.4542 0.3886 0.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37388.99311585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74805713
PAW double counting = 35356.46806087 -34687.92718652
entropy T*S EENTRO = 0.05228465
eigenvalues EBANDS = -2607.59968934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10761901 eV
energy without entropy = -445.15990367 energy(sigma->0) = -445.12504723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7012984E+00 (-0.7033970E-01)
number of electron 326.0000051 magnetization
augmentation part 9.0801243 magnetization
Broyden mixing:
rms(total) = 0.57817E+00 rms(broyden)= 0.57698E+00
rms(prec ) = 0.61975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
1.8221 0.8448 0.8448 0.9095 0.5030 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37387.53140807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42480781
PAW double counting = 34960.91045202 -34292.14057712
entropy T*S EENTRO = 0.00535755
eigenvalues EBANDS = -2608.21892284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40632061 eV
energy without entropy = -444.41167816 energy(sigma->0) = -444.40810646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2943015E+00 (-0.9864021E+00)
number of electron 326.0000047 magnetization
augmentation part 9.3285962 magnetization
Broyden mixing:
rms(total) = 0.67784E+00 rms(broyden)= 0.67125E+00
rms(prec ) = 0.74534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
1.9745 0.7020 0.7020 0.8881 0.8881 0.4684 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37385.87723445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23344789
PAW double counting = 34357.94196495 -33688.78251933
entropy T*S EENTRO = -0.04936866
eigenvalues EBANDS = -2610.31088256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70062212 eV
energy without entropy = -444.65125346 energy(sigma->0) = -444.68416590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5742101E+00 (-0.1227272E+00)
number of electron 326.0000049 magnetization
augmentation part 9.1016204 magnetization
Broyden mixing:
rms(total) = 0.35366E+00 rms(broyden)= 0.34973E+00
rms(prec ) = 0.37081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
1.9617 1.0236 1.0236 0.9517 0.5471 0.5471 0.4477 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37387.47000899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76182776
PAW double counting = 34911.02786487 -34241.81470518
entropy T*S EENTRO = -0.05049039
eigenvalues EBANDS = -2608.72487009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12641198 eV
energy without entropy = -444.07592158 energy(sigma->0) = -444.10958185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9445195E-01 (-0.1672892E+00)
number of electron 326.0000052 magnetization
augmentation part 9.3903091 magnetization
Broyden mixing:
rms(total) = 0.45989E+00 rms(broyden)= 0.45790E+00
rms(prec ) = 0.53623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.1443 1.0837 1.0837 0.7946 0.7946 0.4848 0.4848 0.4417 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37388.50892274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86598668
PAW double counting = 34855.01380139 -34185.69298384
entropy T*S EENTRO = -0.02550689
eigenvalues EBANDS = -2608.01720856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22086393 eV
energy without entropy = -444.19535704 energy(sigma->0) = -444.21236163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.3190513E-01 (-0.2863737E+00)
number of electron 326.0000040 magnetization
augmentation part 8.9928949 magnetization
Broyden mixing:
rms(total) = 0.49559E+00 rms(broyden)= 0.49281E+00
rms(prec ) = 0.53402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
1.7453 1.7453 0.9118 0.9118 0.8590 0.5945 0.5945 0.4300 0.3276 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37386.21304742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22364317
PAW double counting = 35028.86223739 -34359.57344778
entropy T*S EENTRO = -0.10308026
eigenvalues EBANDS = -2610.52923395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18895880 eV
energy without entropy = -444.08587855 energy(sigma->0) = -444.15459872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8948220E-01 (-0.6355120E-01)
number of electron 326.0000051 magnetization
augmentation part 9.1822788 magnetization
Broyden mixing:
rms(total) = 0.20848E+00 rms(broyden)= 0.20142E+00
rms(prec ) = 0.21900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
2.2715 1.9438 1.0451 0.7981 0.7981 0.7249 0.5095 0.5095 0.4613 0.2877
0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37385.06015572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06950342
PAW double counting = 34912.18748944 -34242.78881646
entropy T*S EENTRO = -0.03336120
eigenvalues EBANDS = -2611.61810612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09947661 eV
energy without entropy = -444.06611540 energy(sigma->0) = -444.08835620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1776126E-01 (-0.2984246E-01)
number of electron 326.0000047 magnetization
augmentation part 9.2255666 magnetization
Broyden mixing:
rms(total) = 0.23278E+00 rms(broyden)= 0.23053E+00
rms(prec ) = 0.24809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
2.4388 1.4270 1.4270 0.8579 0.8579 0.6879 0.6879 0.5177 0.5177 0.4294
0.2840 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37384.35535051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19414775
PAW double counting = 34888.51840383 -34219.03182128
entropy T*S EENTRO = -0.08583218
eigenvalues EBANDS = -2612.50075551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11723787 eV
energy without entropy = -444.03140568 energy(sigma->0) = -444.08862714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2072926E-01 (-0.1889991E-01)
number of electron 326.0000047 magnetization
augmentation part 9.1431957 magnetization
Broyden mixing:
rms(total) = 0.11353E+00 rms(broyden)= 0.11229E+00
rms(prec ) = 0.12444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
2.5411 1.9525 1.9525 0.8050 0.8050 0.8457 0.8457 0.5328 0.5328 0.4749
0.3952 0.2775 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37384.64082728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30940934
PAW double counting = 34977.01587789 -34307.55466313
entropy T*S EENTRO = -0.07136930
eigenvalues EBANDS = -2612.29890617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09650860 eV
energy without entropy = -444.02513930 energy(sigma->0) = -444.07271884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1410725E-01 (-0.1865222E-02)
number of electron 326.0000049 magnetization
augmentation part 9.1567568 magnetization
Broyden mixing:
rms(total) = 0.87328E-01 rms(broyden)= 0.86193E-01
rms(prec ) = 0.95100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.5255 1.8272 1.8272 1.1315 0.8290 0.8290 0.5657 0.5657 0.7300 0.6074
0.6074 0.4176 0.2797 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37385.03934188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36735433
PAW double counting = 35023.17221826 -34353.72732703
entropy T*S EENTRO = -0.05738378
eigenvalues EBANDS = -2611.97010578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11061585 eV
energy without entropy = -444.05323208 energy(sigma->0) = -444.09148793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1501074E-02 (-0.1059758E-02)
number of electron 326.0000049 magnetization
augmentation part 9.1845794 magnetization
Broyden mixing:
rms(total) = 0.21302E-01 rms(broyden)= 0.20917E-01
rms(prec ) = 0.23574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
2.6493 2.0749 2.0749 1.0433 1.0433 0.8393 0.8393 0.7854 0.7854 0.5522
0.5522 0.5030 0.4132 0.2794 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37384.26090455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33410860
PAW double counting = 34967.18173793 -34297.71427930
entropy T*S EENTRO = -0.06457014
eigenvalues EBANDS = -2612.73217950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11211693 eV
energy without entropy = -444.04754679 energy(sigma->0) = -444.09059355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4896149E-02 (-0.4105816E-03)
number of electron 326.0000049 magnetization
augmentation part 9.1725497 magnetization
Broyden mixing:
rms(total) = 0.47811E-01 rms(broyden)= 0.47774E-01
rms(prec ) = 0.53254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
3.0844 2.2735 2.2735 0.8234 0.8234 1.0703 1.0703 0.8567 0.8567 0.5535
0.5535 0.5548 0.5548 0.4163 0.2796 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37383.93257469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35053622
PAW double counting = 34977.99254628 -34308.53349268
entropy T*S EENTRO = -0.06279745
eigenvalues EBANDS = -2613.07520080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11701308 eV
energy without entropy = -444.05421563 energy(sigma->0) = -444.09608060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1468366E-02 (-0.3597496E-03)
number of electron 326.0000049 magnetization
augmentation part 9.1871044 magnetization
Broyden mixing:
rms(total) = 0.76411E-02 rms(broyden)= 0.70099E-02
rms(prec ) = 0.82719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
3.1284 2.3315 2.0966 1.1482 1.1482 1.1315 0.8243 0.8243 0.8333 0.8333
0.5565 0.5565 0.6323 0.5321 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37383.76862617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36553635
PAW double counting = 34974.32663819 -34304.86766621
entropy T*S EENTRO = -0.06671910
eigenvalues EBANDS = -2613.25161453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11848144 eV
energy without entropy = -444.05176234 energy(sigma->0) = -444.09624174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2417729E-02 (-0.1929836E-03)
number of electron 326.0000049 magnetization
augmentation part 9.1991379 magnetization
Broyden mixing:
rms(total) = 0.23659E-01 rms(broyden)= 0.23538E-01
rms(prec ) = 0.27158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
3.3871 2.5755 1.6983 1.6983 1.0993 1.0993 0.8236 0.8236 0.8561 0.8003
0.8003 0.5568 0.5568 0.6341 0.5324 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37383.46501785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35208696
PAW double counting = 34964.96324315 -34295.49887755
entropy T*S EENTRO = -0.06783455
eigenvalues EBANDS = -2613.54846937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12089917 eV
energy without entropy = -444.05306462 energy(sigma->0) = -444.09828766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1453878E-02 (-0.3456780E-04)
number of electron 326.0000049 magnetization
augmentation part 9.1960947 magnetization
Broyden mixing:
rms(total) = 0.17637E-01 rms(broyden)= 0.17631E-01
rms(prec ) = 0.19984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
4.6794 2.6398 1.9688 1.9688 1.0905 1.0905 0.8237 0.8237 0.9484 0.9484
0.8457 0.8457 0.5564 0.5564 0.6197 0.5334 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37383.01091637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34846177
PAW double counting = 34965.90236273 -34296.43852082
entropy T*S EENTRO = -0.06808257
eigenvalues EBANDS = -2613.99962784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12235305 eV
energy without entropy = -444.05427048 energy(sigma->0) = -444.09965886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9068099E-03 (-0.5957485E-04)
number of electron 326.0000049 magnetization
augmentation part 9.1892461 magnetization
Broyden mixing:
rms(total) = 0.29360E-02 rms(broyden)= 0.27226E-02
rms(prec ) = 0.30366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
5.2572 2.7146 2.0493 2.0493 1.2053 1.2053 0.8237 0.8237 1.0304 0.8935
0.8935 0.8113 0.8113 0.5565 0.5565 0.6216 0.5335 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.69195855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35103851
PAW double counting = 34972.23380463 -34302.77344431
entropy T*S EENTRO = -0.06743803
eigenvalues EBANDS = -2614.31923215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12325986 eV
energy without entropy = -444.05582183 energy(sigma->0) = -444.10078052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4412742E-03 (-0.1660111E-04)
number of electron 326.0000049 magnetization
augmentation part 9.1861983 magnetization
Broyden mixing:
rms(total) = 0.57034E-02 rms(broyden)= 0.56563E-02
rms(prec ) = 0.63931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
5.4575 2.7483 2.2811 1.6817 1.2971 1.2244 1.2244 1.0418 1.0418 0.8244
0.8244 0.8058 0.8058 0.7740 0.5564 0.5564 0.6242 0.5332 0.4158 0.2795
0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.55566314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34927682
PAW double counting = 34973.66178620 -34304.20229838
entropy T*S EENTRO = -0.06716947
eigenvalues EBANDS = -2614.45360321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12370114 eV
energy without entropy = -444.05653167 energy(sigma->0) = -444.10131131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1357337E-03 (-0.3880823E-05)
number of electron 326.0000049 magnetization
augmentation part 9.1878310 magnetization
Broyden mixing:
rms(total) = 0.24275E-02 rms(broyden)= 0.24228E-02
rms(prec ) = 0.26714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
6.5479 3.0228 2.3987 1.6621 1.6621 1.2949 1.2949 1.1151 1.1151 0.8241
0.8241 0.8794 0.8794 0.8110 0.8110 0.5565 0.5565 0.6222 0.5333 0.4158
0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.51877307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34838847
PAW double counting = 34972.90627879 -34303.44589387
entropy T*S EENTRO = -0.06740270
eigenvalues EBANDS = -2614.49040452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12383687 eV
energy without entropy = -444.05643417 energy(sigma->0) = -444.10136930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1692955E-03 (-0.4596042E-05)
number of electron 326.0000049 magnetization
augmentation part 9.1889252 magnetization
Broyden mixing:
rms(total) = 0.22033E-02 rms(broyden)= 0.21916E-02
rms(prec ) = 0.23653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
6.8098 3.1672 2.4412 1.6676 1.6676 1.3881 1.3881 1.0352 1.0352 0.8244
0.8244 0.9842 0.9842 0.8101 0.8101 0.7844 0.5565 0.5565 0.6245 0.5332
0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.45999877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34732670
PAW double counting = 34971.78332505 -34302.32247530
entropy T*S EENTRO = -0.06757731
eigenvalues EBANDS = -2614.54857657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12400616 eV
energy without entropy = -444.05642885 energy(sigma->0) = -444.10148039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3651228E-04 (-0.4252568E-06)
number of electron 326.0000049 magnetization
augmentation part 9.1891764 magnetization
Broyden mixing:
rms(total) = 0.20978E-02 rms(broyden)= 0.20964E-02
rms(prec ) = 0.22934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
7.1671 3.2357 2.5296 1.9011 1.9011 1.2177 1.2177 1.2231 1.2231 0.8243
0.8243 0.9782 0.9782 0.8300 0.8300 0.8078 0.8078 0.5565 0.5565 0.6233
0.5333 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.44047962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34698258
PAW double counting = 34971.29360013 -34301.83306301
entropy T*S EENTRO = -0.06755184
eigenvalues EBANDS = -2614.56750095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12404268 eV
energy without entropy = -444.05649084 energy(sigma->0) = -444.10152540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2470304E-04 (-0.1832282E-05)
number of electron 326.0000049 magnetization
augmentation part 9.1886508 magnetization
Broyden mixing:
rms(total) = 0.10066E-02 rms(broyden)= 0.95648E-03
rms(prec ) = 0.10115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
7.2563 3.2709 2.5287 1.9775 1.9775 1.2102 1.2102 1.1446 1.1446 0.8244
0.8244 1.1000 0.8270 0.8270 0.8352 0.8352 0.8568 0.8568 0.5565 0.5565
0.6242 0.5332 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.43340356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34740458
PAW double counting = 34972.11574427 -34302.65594289
entropy T*S EENTRO = -0.06716108
eigenvalues EBANDS = -2614.57467874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12406738 eV
energy without entropy = -444.05690630 energy(sigma->0) = -444.10168035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1124666E-04 (-0.2821307E-06)
number of electron 326.0000049 magnetization
augmentation part 9.1885088 magnetization
Broyden mixing:
rms(total) = 0.11458E-02 rms(broyden)= 0.11432E-02
rms(prec ) = 0.12315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
7.3510 3.3009 2.6140 2.0384 2.0384 1.2525 1.2525 1.0811 1.0811 1.1577
1.1577 0.8243 0.8243 1.1296 0.8661 0.8661 0.8302 0.8302 0.7926 0.5565
0.5565 0.6239 0.5332 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.43277340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34748718
PAW double counting = 34972.26807530 -34302.80812428
entropy T*S EENTRO = -0.06714123
eigenvalues EBANDS = -2614.57557224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12407863 eV
energy without entropy = -444.05693739 energy(sigma->0) = -444.10169822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1458623E-04 (-0.4478879E-06)
number of electron 326.0000049 magnetization
augmentation part 9.1888362 magnetization
Broyden mixing:
rms(total) = 0.32821E-03 rms(broyden)= 0.30176E-03
rms(prec ) = 0.35000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
7.4304 3.6393 2.4938 2.4938 1.5230 1.5230 1.4662 1.4662 1.0509 1.0509
1.0912 1.0912 0.8243 0.8243 0.9425 0.9425 0.8253 0.8253 0.8065 0.8065
0.5565 0.5565 0.6236 0.5332 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.43053496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34771172
PAW double counting = 34972.18469189 -34302.72446042
entropy T*S EENTRO = -0.06731954
eigenvalues EBANDS = -2614.57815194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12409321 eV
energy without entropy = -444.05677367 energy(sigma->0) = -444.10165337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1143129E-04 (-0.1134398E-06)
number of electron 326.0000049 magnetization
augmentation part 9.1889278 magnetization
Broyden mixing:
rms(total) = 0.47054E-03 rms(broyden)= 0.46972E-03
rms(prec ) = 0.53070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
7.5385 3.9389 2.9444 2.2560 1.7390 1.7390 1.3707 1.3707 1.0357 1.0357
1.1352 1.1352 0.8243 0.8243 1.0194 1.0194 0.8360 0.8360 0.8619 0.8619
0.5565 0.5565 0.7774 0.6238 0.5332 0.4158 0.2795 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.42093062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34769096
PAW double counting = 34972.17907038 -34302.71882466
entropy T*S EENTRO = -0.06729427
eigenvalues EBANDS = -2614.58778647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12410464 eV
energy without entropy = -444.05681037 energy(sigma->0) = -444.10167322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4102130E-05 (-0.6748433E-07)
number of electron 326.0000049 magnetization
augmentation part 9.1889278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.26209583
-Hartree energ DENC = -37382.41285376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34783622
PAW double counting = 34972.34591985 -34302.88575663
entropy T*S EENTRO = -0.06727205
eigenvalues EBANDS = -2614.59595242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12410875 eV
energy without entropy = -444.05683669 energy(sigma->0) = -444.10168473
--------------------------------------------------------------------------------------------------------
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 -89.9348 2 -89.9677 3 -89.9345 4 -89.9352 5 -90.0853
6 -90.1035 7 -89.8170 8 -90.2752 9 -89.8101 10 -90.2677
11 -90.3029 12 -89.9096 13 -89.9379 14 -89.9197 15 -89.9949
16 -90.0945 17 -90.0763 18 -89.9220 19 -90.2639 20 -89.9418
21 -90.2760 22 -89.9336 23 -89.9824 24 -89.9356 25 -89.9349
26 -90.1538 27 -90.0904 28 -89.7817 29 -90.2793 30 -89.8072
31 -90.2678 32 -89.9153 33 -89.9392 34 -89.9161 35 -89.9868
36 -90.0296 37 -90.1466 38 -89.9438 39 -90.2644 40 -89.9486
41 -90.2747 42 -90.2556 43 -76.6187 44 -76.8639 45 -77.0462
46 -77.0469 47 -76.7883 48 -76.5713 49 -77.0470 50 -77.0498
51 -76.5549 52 -76.8259 53 -77.0401 54 -77.0448 55 -76.8413
56 -76.5965 57 -77.0461 58 -77.0433 59 -40.0564 60 -40.3484
61 -40.3798 62 -39.9965 63 -40.3850 64 -40.3759 65 -40.3539
66 -40.3100 67 -39.9775 68 -40.3558 69 -40.3760 70 -39.9970
71 -40.3791 72 -40.3478 73 -37.1202 74 -68.2062 75 -80.6622
76 -80.3565 77 -80.3593 78 -80.9672 79 -77.7133 80 -77.6944
E-fermi : -0.9881 XC(G=0): -5.5477 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2138 2.00000
2 -24.9944 2.00000
3 -24.5006 2.00000
4 -24.3959 2.00000
5 -21.7880 2.00000
6 -21.7869 2.00000
7 -21.7442 2.00000
8 -21.6462 2.00000
9 -21.2557 2.00000
10 -21.2553 2.00000
11 -21.2531 2.00000
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14 -21.0437 2.00000
15 -20.8702 2.00000
16 -20.8162 2.00000
17 -20.7866 2.00000
18 -20.7558 2.00000
19 -20.7243 2.00000
20 -20.6128 2.00000
21 -20.4919 2.00000
22 -20.3773 2.00000
23 -15.4192 2.00000
24 -12.4432 2.00000
25 -11.7544 2.00000
26 -11.4454 2.00000
27 -11.3661 2.00000
28 -11.0074 2.00000
29 -10.9953 2.00000
30 -10.8109 2.00000
31 -10.6853 2.00000
32 -10.5054 2.00000
33 -10.4811 2.00000
34 -10.3781 2.00000
35 -10.3702 2.00000
36 -10.2685 2.00000
37 -10.2239 2.00000
38 -10.1484 2.00000
39 -10.1253 2.00000
40 -10.1091 2.00000
41 -9.7817 2.00000
42 -9.7265 2.00000
43 -9.7157 2.00000
44 -9.6910 2.00000
45 -9.5636 2.00000
46 -9.3897 2.00000
47 -9.3314 2.00000
48 -9.2381 2.00000
49 -9.1549 2.00000
50 -8.9304 2.00000
51 -8.9088 2.00000
52 -8.7681 2.00000
53 -8.7371 2.00000
54 -8.5333 2.00000
55 -8.3733 2.00000
56 -8.1822 2.00000
57 -8.0764 2.00000
58 -7.9787 2.00000
59 -7.8778 2.00000
60 -7.8633 2.00000
61 -7.7501 2.00000
62 -7.7135 2.00000
63 -7.6399 2.00000
64 -7.5346 2.00000
65 -7.2099 2.00000
66 -7.1183 2.00000
67 -7.0583 2.00000
68 -7.0080 2.00000
69 -6.9625 2.00000
70 -6.9390 2.00000
71 -6.9061 2.00000
72 -6.8403 2.00000
73 -6.8235 2.00000
74 -6.7254 2.00000
75 -6.6686 2.00000
76 -6.5993 2.00000
77 -6.4629 2.00000
78 -6.3636 2.00000
79 -6.3142 2.00000
80 -6.1087 2.00000
81 -5.9634 2.00000
82 -5.9074 2.00000
83 -5.8273 2.00000
84 -5.7898 2.00000
85 -5.7640 2.00000
86 -5.7300 2.00000
87 -5.6719 2.00000
88 -5.6411 2.00000
89 -5.5966 2.00000
90 -5.4983 2.00000
91 -5.4015 2.00000
92 -5.3408 2.00000
93 -5.2193 2.00000
94 -5.1535 2.00000
95 -5.1102 2.00000
96 -5.0725 2.00000
97 -5.0706 2.00000
98 -5.0089 2.00000
99 -4.9333 2.00000
100 -4.8766 2.00000
101 -4.8240 2.00000
102 -4.8002 2.00000
103 -4.7710 2.00000
104 -4.7488 2.00000
105 -4.7106 2.00000
106 -4.6991 2.00000
107 -4.6684 2.00000
108 -4.6158 2.00000
109 -4.5864 2.00000
110 -4.5442 2.00000
111 -4.5241 2.00000
112 -4.4838 2.00000
113 -4.4522 2.00000
114 -4.4465 2.00000
115 -4.4031 2.00000
116 -4.2826 2.00000
117 -4.2593 2.00000
118 -4.1943 2.00000
119 -4.1900 2.00000
120 -4.1264 2.00000
121 -4.1106 2.00000
122 -4.0630 2.00000
123 -3.8280 2.00000
124 -3.8129 2.00000
125 -3.7863 2.00000
126 -3.7755 2.00000
127 -3.6601 2.00000
128 -3.6069 2.00000
129 -3.5707 2.00000
130 -3.5592 2.00000
131 -3.5260 2.00000
132 -3.5176 2.00000
133 -3.2804 2.00000
134 -3.2351 2.00000
135 -2.9546 2.00000
136 -2.7217 2.00000
137 -2.7017 2.00000
138 -2.6279 2.00000
139 -2.5367 2.00000
140 -2.4200 2.00000
141 -2.4051 2.00000
142 -2.3938 2.00000
143 -2.3732 2.00000
144 -2.3256 2.00000
145 -2.3172 2.00000
146 -2.3032 2.00000
147 -2.2846 2.00000
148 -2.2554 2.00000
149 -2.2112 2.00000
150 -2.1730 2.00000
151 -2.0440 2.00000
152 -2.0289 2.00000
153 -1.9738 2.00000
154 -1.9188 2.00000
155 -1.8788 2.00000
156 -1.8204 2.00000
157 -1.7156 2.00000
158 -1.5269 2.00093
159 -1.4134 2.01040
160 -1.2653 2.06454
161 -1.0968 1.78581
162 -1.0517 1.50873
163 -0.9792 0.92424
164 -0.7280 -0.06932
165 0.2242 -0.00000
166 0.5449 -0.00000
167 0.5514 -0.00000
168 0.6185 -0.00000
169 0.6220 -0.00000
170 0.6278 -0.00000
171 0.8068 -0.00000
172 0.8307 -0.00000
173 0.8744 -0.00000
174 0.9111 -0.00000
175 0.9736 -0.00000
176 1.1136 -0.00000
177 1.1319 -0.00000
178 1.2848 -0.00000
179 1.4806 -0.00000
180 1.5062 -0.00000
181 1.6169 -0.00000
182 1.6252 -0.00000
183 1.9831 -0.00000
184 1.9899 -0.00000
185 2.0525 -0.00000
186 2.1332 -0.00000
187 2.1700 -0.00000
188 2.1934 -0.00000
189 2.3168 -0.00000
190 2.3590 -0.00000
191 2.3777 -0.00000
192 2.3992 -0.00000
193 2.4374 -0.00000
194 2.4697 -0.00000
195 2.4991 -0.00000
196 2.7187 -0.00000
197 2.7233 -0.00000
198 2.7807 -0.00000
199 2.9033 -0.00000
200 3.0596 -0.00000
201 3.0847 -0.00000
202 3.0931 -0.00000
203 3.1029 -0.00000
204 3.1176 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2127 2.00000
2 -24.9943 2.00000
3 -24.4999 2.00000
4 -24.3955 2.00000
5 -21.7863 2.00000
6 -21.6313 2.00000
7 -21.6284 2.00000
8 -21.5976 2.00000
9 -21.5951 2.00000
10 -21.4857 2.00000
11 -21.4598 2.00000
12 -20.9374 2.00000
13 -20.9344 2.00000
14 -20.8982 2.00000
15 -20.8945 2.00000
16 -20.8621 2.00000
17 -20.8008 2.00000
18 -20.7253 2.00000
19 -20.6667 2.00000
20 -20.6549 2.00000
21 -20.5921 2.00000
22 -20.3766 2.00000
23 -15.4184 2.00000
24 -11.9146 2.00000
25 -11.9085 2.00000
26 -11.2747 2.00000
27 -11.2673 2.00000
28 -11.0520 2.00000
29 -11.0221 2.00000
30 -10.9048 2.00000
31 -10.8977 2.00000
32 -10.7986 2.00000
33 -10.6948 2.00000
34 -10.6066 2.00000
35 -10.5876 2.00000
36 -10.4219 2.00000
37 -10.3720 2.00000
38 -10.3655 2.00000
39 -10.3183 2.00000
40 -9.7885 2.00000
41 -9.7737 2.00000
42 -9.7496 2.00000
43 -9.6464 2.00000
44 -9.6294 2.00000
45 -9.4840 2.00000
46 -9.4711 2.00000
47 -9.4674 2.00000
48 -9.4083 2.00000
49 -9.3456 2.00000
50 -8.7497 2.00000
51 -8.7439 2.00000
52 -8.6873 2.00000
53 -8.5387 2.00000
54 -8.5280 2.00000
55 -8.4413 2.00000
56 -8.3334 2.00000
57 -8.1116 2.00000
58 -7.9030 2.00000
59 -7.8119 2.00000
60 -7.6224 2.00000
61 -7.6146 2.00000
62 -7.5399 2.00000
63 -7.5185 2.00000
64 -7.4020 2.00000
65 -7.2866 2.00000
66 -7.0387 2.00000
67 -6.9556 2.00000
68 -6.8926 2.00000
69 -6.8154 2.00000
70 -6.7544 2.00000
71 -6.7343 2.00000
72 -6.6727 2.00000
73 -6.5740 2.00000
74 -6.4378 2.00000
75 -6.1902 2.00000
76 -6.0982 2.00000
77 -6.0474 2.00000
78 -6.0422 2.00000
79 -5.9966 2.00000
80 -5.9255 2.00000
81 -5.8656 2.00000
82 -5.8592 2.00000
83 -5.7313 2.00000
84 -5.6971 2.00000
85 -5.6604 2.00000
86 -5.5830 2.00000
87 -5.5448 2.00000
88 -5.5252 2.00000
89 -5.4813 2.00000
90 -5.4488 2.00000
91 -5.4391 2.00000
92 -5.3894 2.00000
93 -5.3274 2.00000
94 -5.2680 2.00000
95 -5.2446 2.00000
96 -5.1775 2.00000
97 -5.0809 2.00000
98 -5.0642 2.00000
99 -5.0176 2.00000
100 -5.0034 2.00000
101 -4.9641 2.00000
102 -4.9496 2.00000
103 -4.9262 2.00000
104 -4.7813 2.00000
105 -4.7604 2.00000
106 -4.7329 2.00000
107 -4.7273 2.00000
108 -4.7007 2.00000
109 -4.6054 2.00000
110 -4.5926 2.00000
111 -4.5753 2.00000
112 -4.5074 2.00000
113 -4.4871 2.00000
114 -4.4044 2.00000
115 -4.3752 2.00000
116 -4.3022 2.00000
117 -4.2898 2.00000
118 -4.2620 2.00000
119 -4.2418 2.00000
120 -4.1334 2.00000
121 -4.1253 2.00000
122 -4.0514 2.00000
123 -4.0086 2.00000
124 -3.9722 2.00000
125 -3.9116 2.00000
126 -3.9054 2.00000
127 -3.8781 2.00000
128 -3.7573 2.00000
129 -3.7154 2.00000
130 -3.5287 2.00000
131 -3.5060 2.00000
132 -3.4331 2.00000
133 -3.4117 2.00000
134 -3.3389 2.00000
135 -3.3332 2.00000
136 -3.1723 2.00000
137 -3.1687 2.00000
138 -3.1556 2.00000
139 -3.1002 2.00000
140 -2.9914 2.00000
141 -2.9616 2.00000
142 -2.9117 2.00000
143 -2.7636 2.00000
144 -2.6858 2.00000
145 -2.4160 2.00000
146 -2.4129 2.00000
147 -2.3139 2.00000
148 -2.2964 2.00000
149 -2.2779 2.00000
150 -2.2386 2.00000
151 -2.2288 2.00000
152 -2.1345 2.00000
153 -2.1226 2.00000
154 -2.0426 2.00000
155 -1.9917 2.00000
156 -1.9656 2.00000
157 -1.9303 2.00000
158 -1.9139 2.00000
159 -1.9044 2.00000
160 -1.7770 2.00000
161 -1.7483 2.00000
162 -1.4111 2.01084
163 -1.0930 1.76639
164 -0.9887 1.00527
165 0.2938 -0.00000
166 0.3055 -0.00000
167 0.7633 -0.00000
168 0.7671 -0.00000
169 1.4465 -0.00000
170 1.4793 -0.00000
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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
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33139.74172-27915.12144 32157.74464 69.93745 -44.14834 -50.37848
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Total -4.3018170 -18.7474833 -17.5067439 -0.8836634 0.7970980 -0.5651956
in kB -3.2769400 -14.2810303 -13.3358881 -0.6731370 0.6071951 -0.4305418
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VOLUME and BASIS-vectors are now :
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0.373E+02 -.824E+02 0.299E+02 -.424E+02 0.834E+02 -.343E+02 0.512E+01 -.960E+00 0.440E+01 -.259E-04 0.492E-04 -.298E-04
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0.346E+02 -.855E+02 -.330E+02 -.397E+02 0.866E+02 0.375E+02 0.504E+01 -.104E+01 -.444E+01 0.466E-04 0.332E-04 -.631E-04
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0.580E+01 -.609E+02 -.241E+01 -.508E+01 0.569E+02 0.120E+01 -.909E+00 0.529E+01 0.147E+01 0.226E-03 -.140E-02 -.283E-03
0.175E+02 -.489E+03 -.286E+02 -.195E+02 0.500E+03 0.304E+02 0.215E+01 -.104E+02 -.191E+01 0.492E-03 -.906E-03 -.521E-03
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-.242E+01 -.756E+03 0.351E+03 0.103E+02 0.774E+03 -.397E+03 -.795E+01 -.176E+02 0.456E+02 0.427E-03 -.234E-03 0.286E-02
0.478E+02 -.782E+03 -.336E+03 -.586E+02 0.798E+03 0.380E+03 0.107E+02 -.164E+02 -.438E+02 -.485E-03 -.439E-03 -.252E-02
0.195E+03 -.744E+03 0.383E+02 -.235E+03 0.756E+03 -.293E+02 0.397E+02 -.118E+02 -.910E+01 0.185E-02 0.175E-03 0.888E-03
0.859E+02 -.852E+03 -.122E+03 -.914E+02 0.892E+03 0.131E+03 0.534E+01 -.414E+02 -.862E+01 0.275E-03 -.276E-02 -.325E-03
-.157E+03 -.812E+03 0.214E+03 0.159E+03 0.817E+03 -.216E+03 -.228E+01 -.495E+01 0.264E+01 -.656E-03 -.377E-02 0.180E-02
-----------------------------------------------------------------------------------------------
-.712E+02 0.514E+02 0.209E+02 -.114E-12 0.114E-11 0.568E-13 0.713E+02 -.514E+02 -.209E+02 0.176E-03 0.476E-02 0.766E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50073 7.77825 0.68224 0.001227 -0.007059 0.000208
6.50368 9.75369 4.81773 0.012566 -0.003043 0.017141
0.75307 7.77512 2.09142 0.001296 0.002300 0.004732
0.75449 9.70338 3.44527 0.006663 0.002819 -0.007709
6.55558 13.70877 4.73395 0.030083 0.005805 -0.003477
0.79621 13.61210 3.33164 0.002388 -0.005833 0.000076
6.50553 11.60794 0.70784 0.020072 0.060813 -0.048235
6.47485 5.80737 4.79225 0.001374 -0.001827 -0.001171
0.76187 11.60796 2.09015 0.008490 0.014822 0.023115
0.72662 5.78838 3.40194 0.001756 0.000291 -0.000405
2.56351 16.68337 5.69614 0.179601 -0.014408 -0.135192
6.50380 7.79195 6.11783 -0.000487 0.003479 -0.005563
6.50651 9.71496 10.17577 -0.000435 -0.003141 0.007481
0.75595 7.80265 7.51920 0.004230 0.015777 0.002351
0.76185 9.78105 8.80677 0.004834 0.044878 -0.035922
6.50700 13.60875 10.28473 -0.008172 0.019406 -0.012225
0.76379 13.71970 8.91850 0.064373 0.128004 -0.030830
6.51374 11.75188 6.08916 0.004687 -0.004051 0.052645
6.47517 5.78717 10.21664 -0.002366 -0.003248 0.000609
0.75900 11.78381 7.51379 0.009383 -0.053959 -0.028822
0.72819 5.80899 8.83058 0.000705 -0.001281 0.003412
2.66933 7.77735 0.68269 -0.000751 -0.000904 0.000409
2.67423 9.75085 4.81320 -0.013296 0.038870 0.033897
4.58533 7.77798 2.09083 -0.002117 -0.014692 0.000773
4.59168 9.70313 3.44589 -0.012130 0.014919 -0.011885
2.71771 13.69930 4.71895 -0.039464 -0.306528 -0.184592
4.64090 13.63680 3.34429 0.001092 -0.026084 -0.009597
2.68567 11.60674 0.72010 -0.008038 -0.005120 -0.010657
2.64327 5.80139 4.79063 0.001613 0.004374 -0.003546
4.60183 11.61988 2.10850 -0.000114 0.019395 -0.006359
4.55923 5.79153 3.40144 0.003384 -0.005942 0.003727
2.66986 7.78717 6.11607 0.003398 0.025523 -0.011861
2.67830 9.71771 10.18155 -0.002527 -0.010615 -0.001801
4.58643 7.79710 7.51564 -0.000683 0.008601 0.006717
4.59194 9.77203 8.80324 -0.009059 0.002219 -0.006973
2.66675 13.59423 10.30542 0.090246 -0.014922 0.038051
4.57015 13.69009 8.91015 0.018038 -0.098972 0.097233
2.67828 11.74991 6.09634 -0.007371 0.023312 0.015519
2.64342 5.78640 10.21762 0.002985 -0.002774 -0.002542
4.59831 11.76092 7.50645 -0.026367 0.011270 -0.022642
4.55904 5.80578 8.83019 0.002457 -0.000889 0.000994
4.60615 16.72994 8.01531 0.161474 -0.150275 0.091038
2.74104 15.05205 5.61800 -0.173479 -0.201257 0.194423
0.85596 14.93021 2.29245 -0.015543 0.007641 -0.003767
2.55869 4.50432 5.86513 0.002203 0.005668 -0.000203
0.64072 4.48084 2.33997 0.001615 -0.001245 0.001699
2.77775 14.90821 0.50486 -0.025720 -0.002177 0.018117
0.99381 15.17694 8.16639 -0.176759 -0.168042 0.048344
2.55729 4.48190 0.44568 0.002342 -0.001331 -0.000349
0.64303 4.52329 7.74288 0.002475 -0.003243 0.000856
6.53506 15.04645 5.69905 0.085711 0.000029 0.024972
4.70641 14.93602 2.28826 0.002538 0.014721 -0.026573
6.38916 4.51166 5.86826 0.001033 -0.000332 -0.000856
4.47463 4.48427 2.33918 0.001487 -0.001776 0.001256
6.60422 14.92614 0.48349 -0.008838 0.027910 0.022473
4.55459 15.08175 8.05967 0.018911 -0.074800 -0.028484
6.39004 4.48303 0.44504 0.000835 -0.002932 -0.001024
4.47361 4.51771 7.74514 0.002879 -0.000919 0.001025
0.09210 15.03254 1.63886 -0.003917 -0.005895 0.008366
7.15009 4.42539 6.51951 0.001399 -0.004863 -0.000586
1.39991 4.38945 1.68917 0.000399 -0.004887 -0.000342
2.01061 15.03489 1.14903 0.009396 0.022902 0.007970
0.25580 15.77624 7.93267 -0.007620 -0.010334 0.071808
7.14861 4.39202 1.09687 0.000919 -0.004657 -0.000750
1.40532 4.43180 7.09397 0.001490 -0.007116 -0.001428
7.22602 15.74453 5.64941 -0.113576 0.017212 -0.049943
3.93375 15.04062 1.64349 0.002385 0.009356 0.021333
3.31882 4.41723 6.51692 0.002365 -0.003005 -0.000185
5.23315 4.39283 1.68747 0.000766 -0.003747 0.000817
5.84106 15.04367 1.13753 -0.000318 0.008084 -0.008003
3.31643 4.39138 1.09671 0.001190 -0.004720 0.000666
5.23535 4.42947 7.09500 0.001848 -0.006459 -0.000818
3.35665 18.85082 7.07703 -0.185982 1.322456 0.259279
3.55884 17.31417 6.86252 0.137571 0.582970 -0.139677
6.15297 17.08812 7.81440 0.178115 0.040000 -0.053777
2.77265 17.17582 4.21048 -0.064297 0.197346 -0.406839
4.26232 17.22641 9.49157 -0.044274 0.047300 0.044996
0.99170 16.93187 5.99737 -0.043465 0.004181 -0.081401
3.20009 19.82600 7.32474 -0.140663 -0.757241 0.136184
4.55293 18.91297 5.49856 0.039534 -0.748108 0.122297
-----------------------------------------------------------------------------------
total drift: 0.019581 0.013332 0.004185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1241087465 eV
energy without entropy= -444.0568366943 energy(sigma->0) = -444.10168473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.166 1.793
6 0.711 0.921 0.152 1.784
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.629 0.965 0.496 2.090
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.783
17 0.706 0.919 0.164 1.788
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.704 0.922 0.179 1.805
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.926 0.153 1.791
37 0.704 0.919 0.175 1.798
38 0.726 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.961 0.493 2.081
43 1.238 2.979 0.005 4.222
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.938 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.972 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.122 0.006 0.000 0.129
74 0.993 2.134 0.006 3.133
75 1.472 3.755 0.005 5.233
76 1.475 3.755 0.006 5.236
77 1.474 3.750 0.006 5.230
78 1.472 3.756 0.005 5.232
79 1.474 3.717 0.006 5.197
80 1.495 3.570 0.000 5.066
--------------------------------------------------
tot 61.82 110.41 5.05 177.29
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 814.449
User time (sec): 812.397
System time (sec): 2.052
Elapsed time (sec): 814.552
Maximum memory used (kb): 1589196.
Average memory used (kb): N/A
Minor page faults: 196872
Major page faults: 0
Voluntary context switches: 9081