iterations/neb0_image04_iter41_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 17:25:25
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 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 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 0.336 0.659 0.523- 76 1.60 78 1.64 43 1.66 74 1.69
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 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 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.849 0.538 0.948- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.102 0.542 0.823- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.445- 32 2.36 4 2.36 25 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.35 38 2.36
27 0.605 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 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 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.67 28 2.34 37 2.35 17 2.35
37 0.596 0.540 0.823- 56 1.63 36 2.35 16 2.37 40 2.38
38 0.349 0.465 0.563- 26 2.36 23 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.465 0.693- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.603 0.660 0.741- 77 1.60 75 1.61 56 1.64 74 1.70
43 0.356 0.593 0.521- 26 1.65 11 1.66
44 0.111 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 1.67
48 0.129 0.599 0.752- 63 0.97 17 1.65
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 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.596 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 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 0.263 0.594 0.106- 47 1.01
63 0.029 0.622 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 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 0.434 0.748 0.657- 79 0.87
74 0.467 0.685 0.632- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.61
76 0.363 0.679 0.385- 11 1.60
77 0.558 0.680 0.877- 42 1.60
78 0.127 0.669 0.549- 11 1.64
79 0.415 0.781 0.678- 73 0.87
80 0.599 0.747 0.508-
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)
0.848289510 0.307053240 0.063020270
0.848869300 0.385099620 0.444750690
0.098284620 0.306999280 0.193023670
0.098567230 0.383128430 0.317886310
0.855562460 0.541166150 0.436894120
0.104436890 0.537580090 0.307785190
0.849977320 0.458725600 0.064255360
0.845030750 0.229277870 0.442199680
0.099826780 0.458451630 0.193361350
0.094882550 0.228526180 0.313884730
0.335758640 0.658518230 0.522973600
0.848738910 0.307666210 0.564497880
0.848998410 0.383470850 0.938997590
0.098815560 0.308110260 0.693742290
0.099436870 0.386420730 0.812278570
0.849282360 0.537793730 0.948163110
0.101614430 0.542041050 0.822916170
0.850012640 0.464001240 0.562787170
0.844977180 0.228464260 0.942755120
0.099121880 0.465478110 0.693834740
0.095089340 0.229284330 0.814885770
0.348330860 0.307051510 0.063037940
0.348572100 0.385462470 0.444711410
0.598291140 0.306967340 0.192911320
0.598854660 0.383084060 0.317929690
0.354591690 0.539682300 0.433558570
0.605258420 0.538181820 0.308280050
0.349964760 0.458239040 0.066010880
0.345018020 0.229085310 0.441999410
0.600530340 0.458718240 0.193958720
0.595080750 0.228616540 0.313922950
0.348562010 0.307673420 0.564182060
0.349374300 0.383582630 0.939460900
0.598530600 0.307910740 0.693585640
0.598964520 0.385884870 0.812298240
0.348785450 0.536743330 0.951298420
0.595935960 0.540096270 0.823382120
0.348939060 0.464575940 0.562698520
0.345073520 0.228421760 0.942794460
0.599338390 0.464562740 0.692639060
0.595027180 0.229198350 0.814780390
0.603262930 0.659566370 0.740603380
0.355593510 0.593125130 0.520584240
0.111247090 0.589565980 0.211694330
0.333980680 0.177886580 0.541238660
0.083654470 0.176887260 0.215920960
0.362429980 0.588518640 0.046964340
0.129159180 0.599062800 0.751604890
0.333775120 0.176926120 0.041122700
0.083970870 0.178513870 0.714463060
0.854097030 0.593853560 0.526166620
0.614199690 0.589800840 0.211285160
0.833798370 0.178122120 0.541502340
0.583954240 0.177021880 0.215869550
0.861537850 0.589490220 0.045123770
0.595779540 0.594907070 0.743672180
0.833897580 0.176969950 0.041054330
0.583876330 0.178328760 0.714679920
0.011617240 0.593483630 0.151309630
0.933113590 0.174672140 0.601561270
0.182695700 0.173251650 0.155863630
0.262608730 0.593848730 0.106125590
0.028646630 0.621719440 0.736432990
0.932893930 0.173347820 0.101169400
0.183430130 0.174881730 0.654568380
0.939956380 0.622248280 0.519019540
0.513093910 0.593938140 0.152352370
0.433208380 0.174373090 0.601333390
0.682918400 0.173393700 0.155756120
0.761705170 0.594305710 0.105118540
0.432800200 0.173327740 0.101200280
0.683256940 0.174798990 0.654684470
0.433809080 0.748127740 0.656809940
0.466695230 0.685269870 0.632092350
0.805295930 0.674625340 0.720365010
0.363076480 0.679081860 0.384700290
0.557646940 0.680276270 0.876730060
0.127177960 0.668746110 0.549010390
0.414667280 0.780558030 0.678012430
0.598916630 0.746615370 0.508150690
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)
0.84828951 0.30705324 0.06302027
0.84886930 0.38509962 0.44475069
0.09828462 0.30699928 0.19302367
0.09856723 0.38312843 0.31788631
0.85556246 0.54116615 0.43689412
0.10443689 0.53758009 0.30778519
0.84997732 0.45872560 0.06425536
0.84503075 0.22927787 0.44219968
0.09982678 0.45845163 0.19336135
0.09488255 0.22852618 0.31388473
0.33575864 0.65851823 0.52297360
0.84873891 0.30766621 0.56449788
0.84899841 0.38347085 0.93899759
0.09881556 0.30811026 0.69374229
0.09943687 0.38642073 0.81227857
0.84928236 0.53779373 0.94816311
0.10161443 0.54204105 0.82291617
0.85001264 0.46400124 0.56278717
0.84497718 0.22846426 0.94275512
0.09912188 0.46547811 0.69383474
0.09508934 0.22928433 0.81488577
0.34833086 0.30705151 0.06303794
0.34857210 0.38546247 0.44471141
0.59829114 0.30696734 0.19291132
0.59885466 0.38308406 0.31792969
0.35459169 0.53968230 0.43355857
0.60525842 0.53818182 0.30828005
0.34996476 0.45823904 0.06601088
0.34501802 0.22908531 0.44199941
0.60053034 0.45871824 0.19395872
0.59508075 0.22861654 0.31392295
0.34856201 0.30767342 0.56418206
0.34937430 0.38358263 0.93946090
0.59853060 0.30791074 0.69358564
0.59896452 0.38588487 0.81229824
0.34878545 0.53674333 0.95129842
0.59593596 0.54009627 0.82338212
0.34893906 0.46457594 0.56269852
0.34507352 0.22842176 0.94279446
0.59933839 0.46456274 0.69263906
0.59502718 0.22919835 0.81478039
0.60326293 0.65956637 0.74060338
0.35559351 0.59312513 0.52058424
0.11124709 0.58956598 0.21169433
0.33398068 0.17788658 0.54123866
0.08365447 0.17688726 0.21592096
0.36242998 0.58851864 0.04696434
0.12915918 0.59906280 0.75160489
0.33377512 0.17692612 0.04112270
0.08397087 0.17851387 0.71446306
0.85409703 0.59385356 0.52616662
0.61419969 0.58980084 0.21128516
0.83379837 0.17812212 0.54150234
0.58395424 0.17702188 0.21586955
0.86153785 0.58949022 0.04512377
0.59577954 0.59490707 0.74367218
0.83389758 0.17696995 0.04105433
0.58387633 0.17832876 0.71467992
0.01161724 0.59348363 0.15130963
0.93311359 0.17467214 0.60156127
0.18269570 0.17325165 0.15586363
0.26260873 0.59384873 0.10612559
0.02864663 0.62171944 0.73643299
0.93289393 0.17334782 0.10116940
0.18343013 0.17488173 0.65456838
0.93995638 0.62224828 0.51901954
0.51309391 0.59393814 0.15235237
0.43320838 0.17437309 0.60133339
0.68291840 0.17339370 0.15575612
0.76170517 0.59430571 0.10511854
0.43280020 0.17332774 0.10120028
0.68325694 0.17479899 0.65468447
0.43380908 0.74812774 0.65680994
0.46669523 0.68526987 0.63209235
0.80529593 0.67462534 0.72036501
0.36307648 0.67908186 0.38470029
0.55764694 0.68027627 0.87673006
0.12717796 0.66874611 0.54901039
0.41466728 0.78055803 0.67801243
0.59891663 0.74661537 0.50815069
position of ions in cartesian coordinates (Angst):
6.50052734 7.77649177 0.68296705
6.50497033 9.75311000 4.81987886
0.75316487 7.77512517 2.09184770
0.75533054 9.70318724 3.44501659
6.55626069 13.70568215 4.73473517
0.80031033 13.61486088 3.33554813
6.51346120 11.61777629 0.69635204
6.47555514 5.80673719 4.79223290
0.76498260 11.61083767 2.09550722
0.72709447 5.78769974 3.40165043
2.57295203 16.67776440 5.66760088
6.50397114 7.79201597 6.11761030
6.50595972 9.71185944 10.17616102
0.75723352 7.80326207 7.51826557
0.76199468 9.78656869 8.80287406
6.50813565 13.62027156 10.27549015
0.77868154 13.72784004 8.91815649
6.51373186 11.75138820 6.09907089
6.47514463 5.78613154 10.21688235
0.75958088 11.78879171 7.51926747
0.72867912 5.80690080 8.83112896
2.66929421 7.77644795 0.68315855
2.67114286 9.76229961 4.81945318
4.58476483 7.77431625 2.09063013
4.58908315 9.70206352 3.44548671
2.71727158 13.66810187 4.69858695
4.63815580 13.63010041 3.34091105
2.68181495 11.60545357 0.71537707
2.64390759 5.80186038 4.79006253
4.60192405 11.61758989 2.10198108
4.56016330 5.78998822 3.40206463
2.67106554 7.79219857 6.11418767
2.67729020 9.71469040 10.18118203
4.58659984 7.79820898 7.51656791
4.58992501 9.77299739 8.80308722
2.67277778 13.59366892 10.30946832
4.56671686 13.67858615 8.92320611
2.67395491 11.76594317 6.09811016
2.64433289 5.78505518 10.21730869
4.59279002 11.76560887 7.50630958
4.55975278 5.80472325 8.82998693
4.62286416 16.70430980 8.02611139
2.72494863 15.02160567 5.64170676
0.85249758 14.93146592 2.29418649
2.55932735 4.50519110 5.86554408
0.64105257 4.47988212 2.33999158
2.77733718 14.90494078 0.50896476
0.98975971 15.17198429 8.14533761
2.55775212 4.48086630 0.44565739
0.64347717 4.52107797 7.74282194
6.54503095 15.04005403 5.70220446
4.70667364 14.93741403 2.28975221
6.38948029 4.51115644 5.86840165
4.47489974 4.48329154 2.33943444
6.60205070 14.92954721 0.48901803
4.56551819 15.06673544 8.05936877
6.39024055 4.48197635 0.44491645
4.47430270 4.51638984 7.74517211
0.08902407 15.03068511 1.63978180
7.15054275 4.42378155 6.51927589
1.40001542 4.38780594 1.68913468
2.01239696 15.03993171 1.15011061
0.21952199 15.74579088 7.98091579
7.14885947 4.39024156 1.09639909
1.40564343 4.42908967 7.09372772
7.20297974 15.75918439 5.62474970
3.93188994 15.04219612 1.65108225
3.31971914 4.41620775 6.51680629
5.23327199 4.39140352 1.68796957
5.83702289 15.05150527 1.13919695
3.31659121 4.38973301 1.09673375
5.23586626 4.42699418 7.09498582
3.32432236 18.94723277 7.11802009
3.57633222 17.35528178 6.85014914
6.17106324 17.08569629 7.80678291
2.78229137 17.19856300 4.16909706
4.27330427 17.22881287 9.50135161
0.97457743 16.93679773 5.94976834
3.17763683 19.76856878 7.34779699
4.58955803 18.90893018 5.50696115
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4209 (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) : 0.2089767E+04 (-0.1161370E+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 = 22699.31603192
-Hartree energ DENC = -36875.62877012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62603520
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00107809
eigenvalues EBANDS = -543.63447673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.76725125 eV
energy without entropy = 2089.76617316 energy(sigma->0) = 2089.76689188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2229634E+04 (-0.2136955E+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 = 22699.31603192
-Hartree energ DENC = -36875.62877012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62603520
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00706957
eigenvalues EBANDS = -2773.26070920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.86712889 eV
energy without entropy = -139.86005932 energy(sigma->0) = -139.86477236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3256343E+03 (-0.3221623E+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 = 22699.31603192
-Hartree energ DENC = -36875.62877012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62603520
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03106432
eigenvalues EBANDS = -3098.87105865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.50147308 eV
energy without entropy = -465.47040876 energy(sigma->0) = -465.49111831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1250889E+02 (-0.1245342E+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 = 22699.31603192
-Hartree energ DENC = -36875.62877012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62603520
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03179843
eigenvalues EBANDS = -3111.37920977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.01035831 eV
energy without entropy = -477.97855988 energy(sigma->0) = -477.99975883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4809979E+00 (-0.4807547E+00)
number of electron 325.9999909 magnetization
augmentation part 12.2761388 magnetization
Broyden mixing:
rms(total) = 0.42924E+01 rms(broyden)= 0.42891E+01
rms(prec ) = 0.44900E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -36875.62877012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62603520
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03180705
eigenvalues EBANDS = -3111.86019901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.49135618 eV
energy without entropy = -478.45954912 energy(sigma->0) = -478.48075383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3100630E+02 (-0.1471797E+02)
number of electron 325.9999842 magnetization
augmentation part 8.4074244 magnetization
Broyden mixing:
rms(total) = 0.39084E+01 rms(broyden)= 0.39065E+01
rms(prec ) = 0.42249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37274.41776639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36141361
PAW double counting = 19902.49562764 -19233.76987666
entropy T*S EENTRO = -0.02145476
eigenvalues EBANDS = -2702.33090318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.48505361 eV
energy without entropy = -447.46359885 energy(sigma->0) = -447.47790202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6794551E+01 (-0.3026171E+02)
number of electron 325.9999937 magnetization
augmentation part 9.4437019 magnetization
Broyden mixing:
rms(total) = 0.20941E+01 rms(broyden)= 0.20917E+01
rms(prec ) = 0.22135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.1489 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37306.10962976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09457222
PAW double counting = 23788.03404754 -23118.04361586
entropy T*S EENTRO = -0.02810171
eigenvalues EBANDS = -2678.42478340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.27960483 eV
energy without entropy = -454.25150313 energy(sigma->0) = -454.27023760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5967569E+01 (-0.8639396E+00)
number of electron 325.9999935 magnetization
augmentation part 9.5358973 magnetization
Broyden mixing:
rms(total) = 0.13056E+01 rms(broyden)= 0.13054E+01
rms(prec ) = 0.14182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
0.4412 0.9539 2.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37350.50719972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41667003
PAW double counting = 29046.97407987 -28377.52101479
entropy T*S EENTRO = 0.02078194
eigenvalues EBANDS = -2631.89325956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.31203610 eV
energy without entropy = -448.33281804 energy(sigma->0) = -448.31896341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2276005E+01 (-0.2471076E+01)
number of electron 325.9999908 magnetization
augmentation part 9.0291171 magnetization
Broyden mixing:
rms(total) = 0.92727E+00 rms(broyden)= 0.92363E+00
rms(prec ) = 0.10061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
2.0559 0.9848 0.4259 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37380.91803053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58890182
PAW double counting = 34922.46735444 -34254.12218708
entropy T*S EENTRO = 0.01513006
eigenvalues EBANDS = -2604.26510640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03603156 eV
energy without entropy = -446.05116162 energy(sigma->0) = -446.04107491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9212787E+00 (-0.4009688E+00)
number of electron 325.9999897 magnetization
augmentation part 8.9440287 magnetization
Broyden mixing:
rms(total) = 0.98985E+00 rms(broyden)= 0.98845E+00
rms(prec ) = 0.10444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
2.0137 0.9797 0.4299 0.3379 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37381.84122867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72788929
PAW double counting = 35092.05751186 -34423.60652744
entropy T*S EENTRO = 0.02447450
eigenvalues EBANDS = -2602.67477854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11475286 eV
energy without entropy = -445.13922736 energy(sigma->0) = -445.12291103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5169327E+00 (-0.4736205E-01)
number of electron 325.9999904 magnetization
augmentation part 9.0230515 magnetization
Broyden mixing:
rms(total) = 0.73730E+00 rms(broyden)= 0.73695E+00
rms(prec ) = 0.79979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
1.8047 0.9415 0.8914 0.8914 0.4517 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37381.22155745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52670333
PAW double counting = 34834.08138767 -34165.39085565
entropy T*S EENTRO = 0.02005355
eigenvalues EBANDS = -2602.81145778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59782021 eV
energy without entropy = -444.61787376 energy(sigma->0) = -444.60450472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2042715E+00 (-0.1022039E+01)
number of electron 325.9999927 magnetization
augmentation part 9.4861709 magnetization
Broyden mixing:
rms(total) = 0.71179E+00 rms(broyden)= 0.70625E+00
rms(prec ) = 0.82069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
2.1328 0.9459 0.9459 0.7695 0.7695 0.4376 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37379.85045285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91956851
PAW double counting = 33867.91586674 -33198.64156804
entropy T*S EENTRO = -0.02042897
eigenvalues EBANDS = -2604.32298319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80209167 eV
energy without entropy = -444.78166270 energy(sigma->0) = -444.79528201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8164468E+00 (-0.7835928E-01)
number of electron 325.9999904 magnetization
augmentation part 9.0924677 magnetization
Broyden mixing:
rms(total) = 0.47667E+00 rms(broyden)= 0.47053E+00
rms(prec ) = 0.50046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
2.2441 1.1345 1.1345 0.6197 0.6197 0.6841 0.4245 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37382.47454250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12724957
PAW double counting = 34745.25974315 -34076.09147231
entropy T*S EENTRO = 0.00611703
eigenvalues EBANDS = -2602.01064597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98564491 eV
energy without entropy = -443.99176194 energy(sigma->0) = -443.98768392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1166418E+00 (-0.1128909E+00)
number of electron 325.9999915 magnetization
augmentation part 9.2561059 magnetization
Broyden mixing:
rms(total) = 0.23011E+00 rms(broyden)= 0.22616E+00
rms(prec ) = 0.25829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
2.0627 2.0627 0.9108 0.9108 0.7196 0.7196 0.4890 0.4046 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37382.00248900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29273802
PAW double counting = 34622.62201396 -33953.26825780
entropy T*S EENTRO = -0.06798981
eigenvalues EBANDS = -2602.64292466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86900315 eV
energy without entropy = -443.80101334 energy(sigma->0) = -443.84633988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4205615E-01 (-0.1446875E-01)
number of electron 325.9999919 magnetization
augmentation part 9.3541620 magnetization
Broyden mixing:
rms(total) = 0.37081E+00 rms(broyden)= 0.37047E+00
rms(prec ) = 0.42230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.2630 2.2630 0.8388 0.8388 0.9109 0.8120 0.4911 0.4911 0.4652 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37375.97333772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10090942
PAW double counting = 34441.40172697 -33771.91844940
entropy T*S EENTRO = -0.04821558
eigenvalues EBANDS = -2608.67159912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91105930 eV
energy without entropy = -443.86284372 energy(sigma->0) = -443.89498744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5870267E-01 (-0.6420935E-01)
number of electron 325.9999907 magnetization
augmentation part 9.1589900 magnetization
Broyden mixing:
rms(total) = 0.21467E+00 rms(broyden)= 0.21310E+00
rms(prec ) = 0.22704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
2.2351 2.2351 0.8410 0.8410 0.9561 0.7981 0.5138 0.5138 0.4472 0.3030
0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37373.17931548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26695049
PAW double counting = 34503.62467712 -33834.15708691
entropy T*S EENTRO = -0.06851830
eigenvalues EBANDS = -2611.53696969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85235663 eV
energy without entropy = -443.78383833 energy(sigma->0) = -443.82951719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3227711E-03 (-0.3522690E-02)
number of electron 325.9999908 magnetization
augmentation part 9.1621758 magnetization
Broyden mixing:
rms(total) = 0.11894E+00 rms(broyden)= 0.11679E+00
rms(prec ) = 0.13072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
2.4071 1.5768 1.5768 0.9402 0.9402 0.9115 0.6840 0.5774 0.5774 0.4221
0.3024 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37374.14732285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30699199
PAW double counting = 34595.11973747 -33925.69118557
entropy T*S EENTRO = -0.03653690
eigenvalues EBANDS = -2610.60226968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85267940 eV
energy without entropy = -443.81614250 energy(sigma->0) = -443.84050043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7656551E-02 (-0.4311654E-02)
number of electron 325.9999911 magnetization
augmentation part 9.2056599 magnetization
Broyden mixing:
rms(total) = 0.38954E-01 rms(broyden)= 0.38267E-01
rms(prec ) = 0.41899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
2.4995 1.9847 1.9847 0.8734 0.8734 0.9709 0.9709 0.6436 0.5598 0.5598
0.4251 0.3024 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37376.09682984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39379588
PAW double counting = 34669.04553853 -33999.62813798
entropy T*S EENTRO = -0.05215186
eigenvalues EBANDS = -2608.72045681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86033595 eV
energy without entropy = -443.80818409 energy(sigma->0) = -443.84295200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7785892E-02 (-0.1255134E-02)
number of electron 325.9999912 magnetization
augmentation part 9.2095449 magnetization
Broyden mixing:
rms(total) = 0.32604E-01 rms(broyden)= 0.32410E-01
rms(prec ) = 0.37083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.4684 2.1643 2.1643 0.8510 0.8510 0.9435 0.7294 0.7294 0.6908 0.5736
0.5736 0.4245 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37375.11565053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42285565
PAW double counting = 34677.65437595 -34008.23285398
entropy T*S EENTRO = -0.04658969
eigenvalues EBANDS = -2609.74816538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86812184 eV
energy without entropy = -443.82153215 energy(sigma->0) = -443.85259195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1929904E-02 (-0.3695621E-03)
number of electron 325.9999911 magnetization
augmentation part 9.1998349 magnetization
Broyden mixing:
rms(total) = 0.26226E-01 rms(broyden)= 0.25988E-01
rms(prec ) = 0.29284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.5781 2.3515 2.3515 1.0685 1.0685 0.8903 0.8903 0.8671 0.8671 0.6425
0.5596 0.5596 0.4245 0.3024 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37374.21842916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41048002
PAW double counting = 34677.16496649 -34007.74897523
entropy T*S EENTRO = -0.04062271
eigenvalues EBANDS = -2610.63537728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87005175 eV
energy without entropy = -443.82942903 energy(sigma->0) = -443.85651084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3777361E-02 (-0.6458088E-03)
number of electron 325.9999910 magnetization
augmentation part 9.1950076 magnetization
Broyden mixing:
rms(total) = 0.43556E-01 rms(broyden)= 0.43471E-01
rms(prec ) = 0.46996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
2.7817 2.3699 2.3699 1.0546 1.0546 0.8694 0.8694 0.9201 0.9201 0.5651
0.5651 0.6815 0.6815 0.4246 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37373.35518220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42111224
PAW double counting = 34687.30855190 -34017.90503040
entropy T*S EENTRO = -0.03751228
eigenvalues EBANDS = -2611.50367449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87382911 eV
energy without entropy = -443.83631682 energy(sigma->0) = -443.86132501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3514449E-03 (-0.8296803E-04)
number of electron 325.9999910 magnetization
augmentation part 9.1911872 magnetization
Broyden mixing:
rms(total) = 0.39303E-01 rms(broyden)= 0.39273E-01
rms(prec ) = 0.43183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.9491 2.2614 2.2614 1.2318 1.2318 0.8944 0.8944 0.9804 0.9804 0.8143
0.8143 0.5590 0.5590 0.6255 0.4245 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37372.88380171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42467119
PAW double counting = 34681.53527097 -34012.12633529
entropy T*S EENTRO = -0.04076015
eigenvalues EBANDS = -2611.98113170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87418055 eV
energy without entropy = -443.83342040 energy(sigma->0) = -443.86059384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1071369E-02 (-0.1961465E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2000333 magnetization
Broyden mixing:
rms(total) = 0.15356E-01 rms(broyden)= 0.15251E-01
rms(prec ) = 0.16482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
3.2309 2.2635 2.2635 1.5581 1.1925 0.9106 0.9106 0.9249 0.9249 0.8051
0.8051 0.7762 0.5599 0.5599 0.6156 0.4245 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37372.42510066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41403601
PAW double counting = 34666.56172221 -33997.14288180
entropy T*S EENTRO = -0.04397228
eigenvalues EBANDS = -2612.43696152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87525192 eV
energy without entropy = -443.83127964 energy(sigma->0) = -443.86059449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1859821E-02 (-0.8310627E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2069918 magnetization
Broyden mixing:
rms(total) = 0.70247E-02 rms(broyden)= 0.68274E-02
rms(prec ) = 0.79857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
3.7246 2.2934 2.2288 2.2288 0.9345 0.9345 0.9288 0.9288 1.1287 1.0085
1.0085 0.7359 0.7359 0.5602 0.5602 0.6136 0.4245 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37372.08258727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40913245
PAW double counting = 34660.28784689 -33990.86426065
entropy T*S EENTRO = -0.04617424
eigenvalues EBANDS = -2612.77897504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87711174 eV
energy without entropy = -443.83093750 energy(sigma->0) = -443.86172033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1344704E-02 (-0.1709458E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2053252 magnetization
Broyden mixing:
rms(total) = 0.37524E-02 rms(broyden)= 0.37054E-02
rms(prec ) = 0.43392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
4.7593 2.6819 1.9057 1.9057 1.6799 1.2137 0.9140 0.9140 0.9472 0.9472
0.8808 0.8808 0.7855 0.7855 0.5600 0.5600 0.6197 0.4245 0.3025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.66221124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40744870
PAW double counting = 34657.49200875 -33988.06839328
entropy T*S EENTRO = -0.04677991
eigenvalues EBANDS = -2613.19843559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87845645 eV
energy without entropy = -443.83167654 energy(sigma->0) = -443.86286314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6575233E-03 (-0.9022734E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2051064 magnetization
Broyden mixing:
rms(total) = 0.31877E-02 rms(broyden)= 0.31811E-02
rms(prec ) = 0.36058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
5.2598 2.7919 2.1425 2.1425 1.7857 0.9181 0.9181 0.9139 0.9139 1.1384
0.9559 0.9559 0.7845 0.7845 0.5600 0.5600 0.3025 0.4245 0.7014 0.6124
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.37724613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40395032
PAW double counting = 34657.93585122 -33988.51309066
entropy T*S EENTRO = -0.04676410
eigenvalues EBANDS = -2613.47972075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87911397 eV
energy without entropy = -443.83234987 energy(sigma->0) = -443.86352594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1886487E-03 (-0.3409512E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2047510 magnetization
Broyden mixing:
rms(total) = 0.19303E-02 rms(broyden)= 0.19220E-02
rms(prec ) = 0.20550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
6.0262 2.7601 2.2906 2.2906 1.5105 1.5105 0.9342 0.9342 0.9222 0.9222
1.0197 0.8778 0.8778 0.3025 0.4245 0.5600 0.5600 0.7876 0.7876 0.6181
0.6971 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.23566638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40175395
PAW double counting = 34657.74421131 -33988.32056191
entropy T*S EENTRO = -0.04633282
eigenvalues EBANDS = -2613.62061290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87930262 eV
energy without entropy = -443.83296980 energy(sigma->0) = -443.86385835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1341194E-03 (-0.4011079E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2049462 magnetization
Broyden mixing:
rms(total) = 0.25490E-02 rms(broyden)= 0.25328E-02
rms(prec ) = 0.28041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
6.6925 2.7724 2.0495 2.0495 1.9244 1.9244 0.9300 0.9300 0.9175 0.9175
0.8856 0.8856 0.9442 0.9442 0.3025 0.4245 0.5599 0.5599 0.7594 0.7594
0.7141 0.6148 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.17003312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40204014
PAW double counting = 34657.57270527 -33988.14853331
entropy T*S EENTRO = -0.04693135
eigenvalues EBANDS = -2613.68659051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87943674 eV
energy without entropy = -443.83250539 energy(sigma->0) = -443.86379296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7088947E-04 (-0.3680697E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2032142 magnetization
Broyden mixing:
rms(total) = 0.22773E-02 rms(broyden)= 0.22604E-02
rms(prec ) = 0.25721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
6.9380 2.9518 2.3697 2.2048 2.2048 0.9345 0.9345 0.9178 0.9178 1.1536
1.1536 0.9785 0.9785 0.9717 0.9717 0.7623 0.7623 0.5600 0.5600 0.4245
0.3025 0.6180 0.6375 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.12729872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40300317
PAW double counting = 34659.45298193 -33990.02961885
entropy T*S EENTRO = -0.04649794
eigenvalues EBANDS = -2613.72998334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87950763 eV
energy without entropy = -443.83300968 energy(sigma->0) = -443.86400831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3315312E-04 (-0.2433342E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2047848 magnetization
Broyden mixing:
rms(total) = 0.17107E-02 rms(broyden)= 0.16986E-02
rms(prec ) = 0.19033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
7.1396 3.0847 2.6107 2.1225 2.1225 1.4548 0.9379 0.9379 0.9216 0.9216
1.0737 1.0737 1.0483 1.0483 0.8405 0.8405 0.7323 0.7323 0.5600 0.5600
0.3025 0.4245 0.6195 0.6612 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.14494028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40307629
PAW double counting = 34659.65948946 -33990.23661871
entropy T*S EENTRO = -0.04665774
eigenvalues EBANDS = -2613.71179593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87954078 eV
energy without entropy = -443.83288304 energy(sigma->0) = -443.86398820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2317171E-04 (-0.9530856E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2038162 magnetization
Broyden mixing:
rms(total) = 0.63580E-03 rms(broyden)= 0.62767E-03
rms(prec ) = 0.72170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
7.4550 3.3728 2.5689 2.1943 2.1943 1.5717 1.5717 1.1452 1.1452 0.9359
0.9359 0.9257 0.9257 0.9879 0.8359 0.8359 0.3025 0.5600 0.5600 0.4245
0.7783 0.7783 0.7913 0.6168 0.6168 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.11916326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40363633
PAW double counting = 34660.26639029 -33990.84399900
entropy T*S EENTRO = -0.04657593
eigenvalues EBANDS = -2613.73775850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87956395 eV
energy without entropy = -443.83298802 energy(sigma->0) = -443.86403864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1900732E-04 (-0.4657933E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2035178 magnetization
Broyden mixing:
rms(total) = 0.13237E-02 rms(broyden)= 0.13213E-02
rms(prec ) = 0.14977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
7.4919 3.6332 2.5703 2.2418 2.1253 2.1253 1.1773 1.1773 1.1872 0.9376
0.9376 0.9263 0.9263 1.0253 0.8024 0.8024 0.8458 0.8458 0.3025 0.5600
0.5600 0.4245 0.6967 0.6967 0.6211 0.6846 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.09870265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40357397
PAW double counting = 34660.40177942 -33990.97962919
entropy T*S EENTRO = -0.04646797
eigenvalues EBANDS = -2613.75804268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87958296 eV
energy without entropy = -443.83311499 energy(sigma->0) = -443.86409364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7423740E-05 (-0.3197685E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2035178 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22699.31603192
-Hartree energ DENC = -37371.08897706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40325868
PAW double counting = 34659.94830423 -33990.52589648
entropy T*S EENTRO = -0.04660280
eigenvalues EBANDS = -2613.76758309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87959038 eV
energy without entropy = -443.83298758 energy(sigma->0) = -443.86405612
--------------------------------------------------------------------------------------------------------
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 -89.9292 2 -89.9561 3 -89.9271 4 -89.9240 5 -90.0598
6 -90.0728 7 -89.7944 8 -90.2616 9 -89.7846 10 -90.2560
11 -90.4802 12 -89.8919 13 -89.9269 14 -89.9019 15 -89.9805
16 -90.0728 17 -90.0400 18 -89.9072 19 -90.2537 20 -89.9245
21 -90.2648 22 -89.9234 23 -89.9672 24 -89.9257 25 -89.9243
26 -90.1298 27 -90.0695 28 -89.7631 29 -90.2670 30 -89.7846
31 -90.2532 32 -89.8979 33 -89.9238 34 -89.9010 35 -89.9755
36 -90.0043 37 -90.1469 38 -89.9308 39 -90.2524 40 -89.9436
41 -90.2642 42 -90.4229 43 -76.5403 44 -76.8376 45 -77.0349
46 -77.0368 47 -76.7904 48 -76.5821 49 -77.0361 50 -77.0368
51 -76.5157 52 -76.8111 53 -77.0282 54 -77.0330 55 -76.8224
56 -76.7149 57 -77.0370 58 -77.0329 59 -40.0299 60 -40.3372
61 -40.3709 62 -40.0218 63 -40.4402 64 -40.3687 65 -40.3404
66 -40.3057 67 -39.9901 68 -40.3444 69 -40.3683 70 -39.9795
71 -40.3702 72 -40.3372 73 -39.6575 74 -68.3930 75 -80.6787
76 -80.3404 77 -80.4148 78 -80.8108 79 -77.9712 80 -77.7157
E-fermi : -0.9788 XC(G=0): -5.5445 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0036 2.00000
2 -24.9734 2.00000
3 -24.4142 2.00000
4 -24.3799 2.00000
5 -22.9539 2.00000
6 -21.7764 2.00000
7 -21.7332 2.00000
8 -21.6353 2.00000
9 -21.2461 2.00000
10 -21.2447 2.00000
11 -21.2410 2.00000
12 -21.2393 2.00000
13 -21.0568 2.00000
14 -21.0383 2.00000
15 -20.9160 2.00000
16 -20.8056 2.00000
17 -20.8023 2.00000
18 -20.7600 2.00000
19 -20.7441 2.00000
20 -20.5312 2.00000
21 -20.4721 2.00000
22 -20.4011 2.00000
23 -15.2782 2.00000
24 -12.4264 2.00000
25 -11.7460 2.00000
26 -11.4306 2.00000
27 -11.3496 2.00000
28 -11.0033 2.00000
29 -10.9852 2.00000
30 -10.7977 2.00000
31 -10.6715 2.00000
32 -10.4866 2.00000
33 -10.4670 2.00000
34 -10.3605 2.00000
35 -10.3589 2.00000
36 -10.2410 2.00000
37 -10.2188 2.00000
38 -10.1296 2.00000
39 -10.1220 2.00000
40 -10.0923 2.00000
41 -9.7602 2.00000
42 -9.7119 2.00000
43 -9.7035 2.00000
44 -9.6680 2.00000
45 -9.5527 2.00000
46 -9.3622 2.00000
47 -9.3195 2.00000
48 -9.2277 2.00000
49 -9.1295 2.00000
50 -8.9144 2.00000
51 -8.8923 2.00000
52 -8.7546 2.00000
53 -8.7199 2.00000
54 -8.5207 2.00000
55 -8.3601 2.00000
56 -8.1612 2.00000
57 -8.0354 2.00000
58 -7.9709 2.00000
59 -7.8567 2.00000
60 -7.8455 2.00000
61 -7.7386 2.00000
62 -7.7012 2.00000
63 -7.6198 2.00000
64 -7.5100 2.00000
65 -7.1955 2.00000
66 -7.0948 2.00000
67 -7.0490 2.00000
68 -6.9868 2.00000
69 -6.9351 2.00000
70 -6.9296 2.00000
71 -6.8790 2.00000
72 -6.8303 2.00000
73 -6.8190 2.00000
74 -6.7183 2.00000
75 -6.6135 2.00000
76 -6.5702 2.00000
77 -6.4719 2.00000
78 -6.3718 2.00000
79 -6.3320 2.00000
80 -6.2961 2.00000
81 -6.0157 2.00000
82 -5.8966 2.00000
83 -5.8007 2.00000
84 -5.7801 2.00000
85 -5.7533 2.00000
86 -5.7301 2.00000
87 -5.6492 2.00000
88 -5.6009 2.00000
89 -5.5567 2.00000
90 -5.4942 2.00000
91 -5.3623 2.00000
92 -5.3209 2.00000
93 -5.1770 2.00000
94 -5.1548 2.00000
95 -5.0948 2.00000
96 -5.0595 2.00000
97 -5.0585 2.00000
98 -4.9970 2.00000
99 -4.9153 2.00000
100 -4.8683 2.00000
101 -4.8280 2.00000
102 -4.7876 2.00000
103 -4.7618 2.00000
104 -4.7426 2.00000
105 -4.6993 2.00000
106 -4.6942 2.00000
107 -4.6572 2.00000
108 -4.5840 2.00000
109 -4.5656 2.00000
110 -4.5256 2.00000
111 -4.5074 2.00000
112 -4.4751 2.00000
113 -4.4525 2.00000
114 -4.4323 2.00000
115 -4.4060 2.00000
116 -4.2781 2.00000
117 -4.2213 2.00000
118 -4.1767 2.00000
119 -4.1719 2.00000
120 -4.1332 2.00000
121 -4.1043 2.00000
122 -4.0356 2.00000
123 -3.8109 2.00000
124 -3.8057 2.00000
125 -3.7774 2.00000
126 -3.7600 2.00000
127 -3.6569 2.00000
128 -3.5991 2.00000
129 -3.5721 2.00000
130 -3.5442 2.00000
131 -3.5134 2.00000
132 -3.5029 2.00000
133 -3.2617 2.00000
134 -3.2266 2.00000
135 -3.1153 2.00000
136 -2.7190 2.00000
137 -2.6889 2.00000
138 -2.6194 2.00000
139 -2.5224 2.00000
140 -2.3991 2.00000
141 -2.3982 2.00000
142 -2.3874 2.00000
143 -2.3647 2.00000
144 -2.3546 2.00000
145 -2.3160 2.00000
146 -2.3075 2.00000
147 -2.2971 2.00000
148 -2.2418 2.00000
149 -2.2054 2.00000
150 -2.1712 2.00000
151 -2.1685 2.00000
152 -2.0296 2.00000
153 -2.0135 2.00000
154 -1.9722 2.00000
155 -1.8666 2.00000
156 -1.8211 2.00000
157 -1.7100 2.00000
158 -1.5162 2.00097
159 -1.4525 2.00408
160 -1.2801 2.05471
161 -1.1209 1.92683
162 -1.0453 1.52943
163 -0.9487 0.74825
164 -0.7178 -0.06913
165 0.2421 -0.00000
166 0.5530 -0.00000
167 0.5630 -0.00000
168 0.6339 -0.00000
169 0.6392 -0.00000
170 0.6455 -0.00000
171 0.8161 -0.00000
172 0.8414 -0.00000
173 0.8811 -0.00000
174 0.9241 -0.00000
175 0.9894 -0.00000
176 1.1299 -0.00000
177 1.1495 -0.00000
178 1.2985 -0.00000
179 1.4812 -0.00000
180 1.5076 -0.00000
181 1.6201 -0.00000
182 1.6263 -0.00000
183 1.9940 -0.00000
184 2.0024 -0.00000
185 2.0724 -0.00000
186 2.1470 -0.00000
187 2.1742 -0.00000
188 2.2064 -0.00000
189 2.3269 -0.00000
190 2.3786 -0.00000
191 2.3930 -0.00000
192 2.4220 -0.00000
193 2.4493 -0.00000
194 2.4850 -0.00000
195 2.4975 -0.00000
196 2.7345 -0.00000
197 2.7374 -0.00000
198 2.7980 -0.00000
199 2.9045 -0.00000
200 3.0728 -0.00000
201 3.1017 -0.00000
202 3.1142 -0.00000
203 3.1173 -0.00000
204 3.1351 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9982 2.00000
2 -24.9776 2.00000
3 -24.4138 2.00000
4 -24.3792 2.00000
5 -22.9531 2.00000
6 -21.6191 2.00000
7 -21.6175 2.00000
8 -21.5862 2.00000
9 -21.5844 2.00000
10 -21.4653 2.00000
11 -21.4582 2.00000
12 -20.9261 2.00000
13 -20.9244 2.00000
14 -20.9105 2.00000
15 -20.8858 2.00000
16 -20.8834 2.00000
17 -20.8154 2.00000
18 -20.7551 2.00000
19 -20.6558 2.00000
20 -20.6355 2.00000
21 -20.5130 2.00000
22 -20.4004 2.00000
23 -15.2774 2.00000
24 -11.8999 2.00000
25 -11.8908 2.00000
26 -11.2759 2.00000
27 -11.2505 2.00000
28 -11.0446 2.00000
29 -11.0042 2.00000
30 -10.8898 2.00000
31 -10.8802 2.00000
32 -10.7931 2.00000
33 -10.6791 2.00000
34 -10.5998 2.00000
35 -10.5685 2.00000
36 -10.3992 2.00000
37 -10.3630 2.00000
38 -10.3499 2.00000
39 -10.2965 2.00000
40 -9.7737 2.00000
41 -9.7544 2.00000
42 -9.7259 2.00000
43 -9.6347 2.00000
44 -9.6183 2.00000
45 -9.4679 2.00000
46 -9.4601 2.00000
47 -9.4511 2.00000
48 -9.3864 2.00000
49 -9.3294 2.00000
50 -8.7302 2.00000
51 -8.7227 2.00000
52 -8.6711 2.00000
53 -8.5212 2.00000
54 -8.5123 2.00000
55 -8.4284 2.00000
56 -8.3172 2.00000
57 -8.1000 2.00000
58 -7.8853 2.00000
59 -7.7911 2.00000
60 -7.6105 2.00000
61 -7.6018 2.00000
62 -7.5240 2.00000
63 -7.5089 2.00000
64 -7.3820 2.00000
65 -7.2656 2.00000
66 -6.9898 2.00000
67 -6.9282 2.00000
68 -6.8735 2.00000
69 -6.7874 2.00000
70 -6.7288 2.00000
71 -6.7263 2.00000
72 -6.6093 2.00000
73 -6.5694 2.00000
74 -6.4263 2.00000
75 -6.3803 2.00000
76 -6.1403 2.00000
77 -6.0832 2.00000
78 -6.0270 2.00000
79 -5.9787 2.00000
80 -5.9487 2.00000
81 -5.8916 2.00000
82 -5.8555 2.00000
83 -5.7274 2.00000
84 -5.6484 2.00000
85 -5.6025 2.00000
86 -5.5610 2.00000
87 -5.5332 2.00000
88 -5.4926 2.00000
89 -5.4551 2.00000
90 -5.4363 2.00000
91 -5.4156 2.00000
92 -5.3924 2.00000
93 -5.3151 2.00000
94 -5.2588 2.00000
95 -5.2246 2.00000
96 -5.1563 2.00000
97 -5.0606 2.00000
98 -5.0484 2.00000
99 -5.0002 2.00000
100 -4.9891 2.00000
101 -4.9522 2.00000
102 -4.9402 2.00000
103 -4.9127 2.00000
104 -4.7902 2.00000
105 -4.7411 2.00000
106 -4.7232 2.00000
107 -4.6868 2.00000
108 -4.6729 2.00000
109 -4.5953 2.00000
110 -4.5640 2.00000
111 -4.5594 2.00000
112 -4.4958 2.00000
113 -4.4676 2.00000
114 -4.3910 2.00000
115 -4.3704 2.00000
116 -4.3251 2.00000
117 -4.2900 2.00000
118 -4.2610 2.00000
119 -4.2331 2.00000
120 -4.1234 2.00000
121 -4.1113 2.00000
122 -4.0335 2.00000
123 -3.9932 2.00000
124 -3.9606 2.00000
125 -3.9020 2.00000
126 -3.8894 2.00000
127 -3.8762 2.00000
128 -3.7473 2.00000
129 -3.7026 2.00000
130 -3.5225 2.00000
131 -3.4949 2.00000
132 -3.4242 2.00000
133 -3.3951 2.00000
134 -3.3341 2.00000
135 -3.3195 2.00000
136 -3.1649 2.00000
137 -3.1549 2.00000
138 -3.1396 2.00000
139 -3.1103 2.00000
140 -3.0844 2.00000
141 -2.9601 2.00000
142 -2.9299 2.00000
143 -2.7583 2.00000
144 -2.6864 2.00000
145 -2.4030 2.00000
146 -2.3993 2.00000
147 -2.3647 2.00000
148 -2.2960 2.00000
149 -2.2819 2.00000
150 -2.2429 2.00000
151 -2.2159 2.00000
152 -2.1690 2.00000
153 -2.1238 2.00000
154 -2.1083 2.00000
155 -2.0435 2.00000
156 -1.9916 2.00000
157 -1.9713 2.00000
158 -1.9174 2.00000
159 -1.8922 2.00000
160 -1.7689 2.00000
161 -1.7436 2.00000
162 -1.4505 2.00426
163 -1.1165 1.91160
164 -0.9568 0.81471
165 0.3079 -0.00000
166 0.3095 -0.00000
167 0.7709 -0.00000
168 0.7769 -0.00000
169 1.4640 -0.00000
170 1.4896 -0.00000
171 1.5478 -0.00000
172 1.5564 -0.00000
173 1.5677 -0.00000
174 1.5831 -0.00000
175 1.7197 -0.00000
176 1.7270 -0.00000
177 1.9121 -0.00000
178 1.9262 -0.00000
179 2.1258 -0.00000
180 2.1334 -0.00000
181 2.1913 -0.00000
182 2.2030 -0.00000
183 2.2901 -0.00000
184 2.2990 -0.00000
185 2.3106 -0.00000
186 2.3263 -0.00000
187 2.3433 -0.00000
188 2.3468 -0.00000
189 2.5312 -0.00000
190 2.5378 -0.00000
191 2.5619 -0.00000
192 2.5683 -0.00000
193 2.7405 -0.00000
194 2.7638 -0.00000
195 3.2545 -0.00000
196 3.2649 -0.00000
197 3.3513 -0.00000
198 3.3638 -0.00000
199 3.4199 -0.00000
200 3.4260 -0.00000
201 3.4568 -0.00000
202 3.4573 -0.00000
203 3.5546 -0.00000
204 3.5803 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0031 2.00000
2 -24.9727 2.00000
3 -24.4138 2.00000
4 -24.3796 2.00000
5 -22.9534 2.00000
6 -21.7595 2.00000
7 -21.7510 2.00000
8 -21.6349 2.00000
9 -21.2457 2.00000
10 -21.2443 2.00000
11 -21.2413 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33149.80439-27953.70760 32174.95570 59.54284 -41.66457 -60.77450
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Kinetic 4560.33920 4539.45393 4514.84949 3.36041 7.08945 2.59248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -6.0815848 -13.5833320 -20.4848906 -2.4098901 2.7004113 -1.4227774
in kB -4.6326910 -10.3472009 -15.6045128 -1.8357511 2.0570577 -1.0838109
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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length of vectors
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0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.614E+01 -.904E-04 -.145E-03 -.178E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.960E-04 -.843E-03 -.433E-03
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0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.636E+01 -.898E-04 -.103E-02 0.994E-04
0.261E+02 0.620E+03 -.504E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.871E-04 -.366E-03 0.355E-03
0.399E+02 -.854E+02 0.314E+02 -.450E+02 0.863E+02 -.359E+02 0.509E+01 -.920E+00 0.449E+01 -.617E-04 -.142E-04 -.224E-05
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.845E+00 -.466E+01 -.410E-04 0.138E-04 -.234E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.885E+00 0.470E+01 -.568E-04 -.105E-03 -.696E-05
0.423E+02 -.865E+02 -.288E+02 -.476E+02 0.877E+02 0.333E+02 0.518E+01 -.118E+01 -.448E+01 -.542E-04 -.535E-05 0.702E-04
0.516E+02 -.113E+03 -.879E+01 -.581E+02 0.118E+03 0.721E+01 0.638E+01 -.509E+01 0.150E+01 -.105E-03 0.177E-03 -.104E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.881E+00 -.470E+01 -.434E-04 -.115E-03 -.476E-04
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0.379E+02 -.825E+02 0.298E+02 -.431E+02 0.835E+02 -.343E+02 0.520E+01 -.968E+00 0.441E+01 -.819E-04 0.139E-04 -.320E-04
-.413E+02 0.110E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.857E+00 -.467E+01 -.431E-04 0.770E-05 -.536E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.883E+00 0.470E+01 -.655E-04 -.106E-03 -.260E-05
0.347E+02 -.861E+02 -.327E+02 -.398E+02 0.871E+02 0.371E+02 0.506E+01 -.107E+01 -.442E+01 -.803E-04 -.112E-05 0.736E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.877E+00 -.470E+01 -.543E-04 -.120E-03 -.569E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.858E+00 0.465E+01 -.645E-04 -.323E-07 0.891E-04
0.989E-01 -.346E+02 0.683E+01 0.300E+01 0.180E+02 -.117E+02 -.198E+01 0.109E+02 0.312E+01 -.551E-04 0.225E-03 0.393E-04
0.176E+02 -.485E+03 -.252E+02 -.205E+02 0.497E+03 0.281E+02 0.316E+01 -.129E+02 -.334E+01 -.422E-03 0.778E-03 0.196E-03
-.209E+03 -.754E+03 -.729E+02 0.251E+03 0.769E+03 0.657E+02 -.421E+02 -.147E+02 0.729E+01 0.153E-03 0.707E-03 -.809E-03
-.409E+01 -.755E+03 0.340E+03 0.115E+02 0.774E+03 -.384E+03 -.747E+01 -.183E+02 0.444E+02 0.688E-04 0.230E-03 0.883E-03
0.473E+02 -.780E+03 -.330E+03 -.580E+02 0.798E+03 0.373E+03 0.107E+02 -.174E+02 -.432E+02 -.216E-03 0.396E-03 -.835E-03
0.185E+03 -.744E+03 0.437E+02 -.223E+03 0.755E+03 -.355E+02 0.388E+02 -.117E+02 -.830E+01 -.139E-03 0.842E-03 0.233E-03
0.932E+02 -.874E+03 -.130E+03 -.103E+03 0.935E+03 0.145E+03 0.821E+01 -.540E+02 -.131E+02 0.120E-03 -.480E-03 -.499E-03
-.156E+03 -.813E+03 0.210E+03 0.159E+03 0.818E+03 -.213E+03 -.253E+01 -.578E+01 0.291E+01 -.400E-03 0.119E-03 0.120E-02
-----------------------------------------------------------------------------------------------
-.727E+02 0.590E+02 0.242E+02 -.853E-13 0.102E-11 0.853E-13 0.727E+02 -.590E+02 -.241E+02 -.305E-02 -.635E-03 0.901E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50053 7.77649 0.68297 0.005655 -0.003202 0.001637
6.50497 9.75311 4.81988 -0.016079 0.029554 0.003195
0.75316 7.77513 2.09185 0.004537 -0.004561 0.005494
0.75533 9.70319 3.44502 0.000285 0.017751 0.011476
6.55626 13.70568 4.73474 0.025966 -0.005464 -0.019038
0.80031 13.61486 3.33555 -0.144628 -0.043264 -0.101089
6.51346 11.61778 0.69635 -0.014045 -0.003385 0.034449
6.47556 5.80674 4.79223 0.003881 0.003723 0.002336
0.76498 11.61084 2.09551 -0.041996 0.015126 -0.053739
0.72709 5.78770 3.40165 0.002230 0.000922 0.002805
2.57295 16.67776 5.66760 0.048201 0.107414 -0.090517
6.50397 7.79202 6.11761 0.003558 -0.011843 0.002243
6.50596 9.71186 10.17616 0.015167 0.061946 -0.005439
0.75723 7.80326 7.51827 0.005386 0.019732 0.013535
0.76199 9.78657 8.80287 0.001816 -0.027876 0.001599
6.50814 13.62027 10.27549 0.090047 0.017297 0.069025
0.77868 13.72784 8.91816 -0.021135 -0.090329 0.102937
6.51373 11.75139 6.09907 0.001135 0.008926 -0.009999
6.47514 5.78613 10.21688 0.006216 -0.004186 -0.007670
0.75958 11.78879 7.51927 -0.002210 -0.028030 -0.056608
0.72868 5.80690 8.83113 0.003464 0.017140 -0.013805
2.66929 7.77645 0.68316 -0.006789 -0.012869 -0.005945
2.67114 9.76230 4.81945 0.013864 0.001110 0.011954
4.58476 7.77432 2.09063 -0.002479 0.017011 0.016083
4.58908 9.70206 3.44549 -0.000083 0.039622 0.004765
2.71727 13.66810 4.69859 -0.033667 0.362070 0.207605
4.63816 13.63010 3.34091 0.134498 0.014380 -0.058295
2.68181 11.60545 0.71538 0.029183 -0.031468 0.045192
2.64391 5.80186 4.79006 0.002510 0.019953 0.010444
4.60192 11.61759 2.10198 0.052176 0.011776 -0.050258
4.56016 5.78999 3.40206 0.001029 -0.008967 0.003473
2.67107 7.79220 6.11419 -0.000374 0.002939 -0.012957
2.67729 9.71469 10.18118 -0.016374 0.002365 -0.013563
4.58660 7.79821 7.51657 -0.004538 -0.002156 -0.004912
4.58993 9.77300 8.80309 -0.002783 0.008467 -0.016010
2.67278 13.59367 10.30947 -0.008075 -0.032847 0.029618
4.56672 13.67859 8.92321 0.094995 -0.123225 0.068026
2.67395 11.76594 6.09811 -0.004236 -0.220979 0.066523
2.64433 5.78506 10.21731 -0.004127 -0.000157 0.000918
4.59279 11.76561 7.50631 0.000416 -0.054667 -0.012097
4.55975 5.80472 8.82999 -0.003215 0.004721 -0.007620
4.62286 16.70431 8.02611 -0.077160 0.697706 -0.417223
2.72495 15.02161 5.64171 -0.119464 0.175729 -0.198135
0.85250 14.93147 2.29419 0.032990 0.007515 0.027391
2.55933 4.50519 5.86554 0.001339 0.008600 -0.004180
0.64105 4.47988 2.33999 -0.000538 -0.002155 0.000925
2.77734 14.90494 0.50896 0.055107 0.054656 0.003111
0.98976 15.17198 8.14534 -0.060785 -0.147692 0.076163
2.55775 4.48087 0.44566 0.000625 -0.005669 -0.001230
0.64348 4.52108 7.74282 0.001420 0.001751 0.007459
6.54503 15.04005 5.70220 -0.151461 -0.186557 0.045163
4.70667 14.93741 2.28975 0.010914 -0.039318 0.071284
6.38948 4.51116 5.86840 0.000792 -0.005640 -0.002853
4.47490 4.48329 2.33943 -0.000880 -0.011735 0.001157
6.60205 14.92955 0.48902 0.017175 0.016739 -0.062488
4.56552 15.06674 8.05937 -0.047357 0.018634 -0.042914
6.39024 4.48198 0.44492 -0.002977 -0.008690 0.001142
4.47430 4.51639 7.74517 0.003258 -0.001305 0.003930
0.08902 15.03069 1.63978 -0.020825 -0.011186 0.005728
7.15054 4.42378 6.51928 0.002565 -0.001434 0.000364
1.40002 4.38781 1.68913 0.002735 -0.002175 -0.000515
2.01240 15.03993 1.15011 -0.061515 0.009162 0.041664
0.21952 15.74579 7.98092 -0.125911 0.239729 -0.084388
7.14886 4.39024 1.09640 0.002918 -0.002697 0.001397
1.40564 4.42909 7.09373 0.001071 0.000236 0.002232
7.20298 15.75918 5.62475 0.104609 0.195198 -0.044260
3.93189 15.04220 1.65108 -0.026284 0.021280 -0.020534
3.31972 4.41621 6.51681 0.000958 0.003992 -0.002214
5.23327 4.39140 1.68797 0.004575 -0.003669 -0.002067
5.83702 15.05151 1.13920 -0.011947 -0.017691 0.000865
3.31659 4.38973 1.09673 0.004562 -0.002885 0.002743
5.23587 4.42699 7.09499 0.003131 -0.000855 0.000094
3.32432 18.94723 7.11802 1.119512 -5.784601 -1.787192
3.57633 17.35528 6.85015 0.292140 -0.596842 -0.414573
6.17106 17.08570 7.80678 -0.093996 -0.106124 0.056074
2.78229 17.19856 4.16910 -0.088969 -0.209704 0.318327
4.27330 17.22881 9.50135 0.021030 -0.150847 -0.263976
0.97458 16.93680 5.94977 0.657926 -0.088347 -0.147684
3.17764 19.76857 7.34780 -1.571192 6.937949 2.340665
4.58956 18.90893 5.50696 -0.099472 -1.075530 0.312776
-----------------------------------------------------------------------------------
total drift: 0.006905 0.015551 0.007097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8795903833 eV
energy without entropy= -443.8329875822 energy(sigma->0) = -443.86405612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.920 0.167 1.792
6 0.711 0.925 0.153 1.788
7 0.727 0.933 0.058 1.717
8 0.706 0.915 0.149 1.770
9 0.726 0.937 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.621 0.921 0.452 1.994
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.726 0.923 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.920 0.151 1.782
17 0.706 0.924 0.165 1.795
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.914 0.055 1.695
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.923 0.060 1.706
24 0.725 0.925 0.057 1.707
25 0.723 0.930 0.062 1.716
26 0.705 0.921 0.169 1.796
27 0.711 0.921 0.152 1.784
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.932 0.155 1.798
37 0.704 0.924 0.174 1.802
38 0.726 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.623 0.940 0.474 2.037
43 1.239 2.957 0.005 4.201
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 2.939 0.009 4.195
48 1.248 2.939 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.947 0.010 4.201
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.238 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 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 0.144
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.171 0.012 0.001 0.184
74 0.999 2.082 0.006 3.087
75 1.473 3.750 0.005 5.228
76 1.475 3.743 0.006 5.225
77 1.475 3.745 0.006 5.225
78 1.472 3.746 0.005 5.222
79 1.471 3.806 0.011 5.287
80 1.495 3.568 0.000 5.064
--------------------------------------------------
tot 61.87 110.35 4.99 177.21
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 809.031
User time (sec): 807.056
System time (sec): 1.976
Elapsed time (sec): 809.171
Maximum memory used (kb): 1584584.
Average memory used (kb): N/A
Minor page faults: 186220
Major page faults: 0
Voluntary context switches: 8942