./iterations/neb0_image01_iter60_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 21:37:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.35 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 5 2.35 26 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.517- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69
75 0.806 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.847974230 0.306746900 0.063414720
0.848010890 0.385107980 0.444820370
0.097801710 0.306765070 0.193345440
0.097850370 0.383051850 0.318112900
0.853509990 0.540664070 0.435170150
0.102816980 0.537065260 0.308571310
0.850062880 0.458224690 0.064675810
0.844397640 0.228887040 0.442002600
0.098923570 0.458191340 0.193106080
0.094423510 0.228223130 0.314252590
0.344748720 0.656950750 0.521380670
0.847924340 0.307370370 0.564245220
0.849187920 0.383202090 0.939094960
0.098133710 0.307509830 0.693174830
0.098961170 0.385386810 0.812053580
0.850291050 0.536929410 0.949055430
0.098953780 0.540688590 0.822694580
0.849660070 0.463857430 0.563127100
0.844350600 0.228134600 0.942663310
0.098646950 0.464061250 0.693280800
0.094394950 0.228911110 0.814909570
0.347752500 0.306646470 0.063507090
0.348295980 0.384918000 0.444404920
0.597856940 0.306663260 0.193169070
0.598414560 0.382997960 0.317684540
0.355159670 0.538829030 0.432800070
0.605670750 0.536858810 0.307133190
0.348661060 0.457817990 0.065892490
0.344559400 0.228844110 0.441952490
0.600309150 0.458000110 0.191924880
0.594485000 0.228154200 0.314093690
0.348078250 0.307314610 0.564132220
0.348485300 0.383058950 0.939348180
0.597990890 0.307409600 0.693290000
0.598821220 0.385132880 0.812703540
0.347857150 0.536484030 0.950437760
0.597496000 0.538602390 0.824978890
0.349004550 0.463224870 0.563881800
0.344239800 0.228083700 0.942778760
0.599503200 0.463405320 0.692802290
0.594310480 0.228884650 0.815024530
0.602954800 0.657715440 0.741389630
0.361685210 0.592938860 0.517950050
0.111225760 0.589575160 0.213126950
0.333690060 0.177700220 0.541543800
0.083459350 0.176580840 0.216013960
0.360962490 0.588622850 0.046264640
0.111197760 0.596276170 0.742849570
0.333415490 0.176451410 0.041041440
0.083660900 0.177883370 0.714953360
0.843062910 0.595653070 0.517704410
0.613660300 0.588984370 0.210915820
0.833573740 0.177776620 0.541701190
0.583562710 0.176462850 0.215964320
0.861796400 0.589421300 0.044263500
0.592013920 0.593579590 0.743172290
0.833607900 0.176531540 0.041001850
0.583604270 0.177878250 0.715033890
0.011518830 0.593117130 0.152774330
0.932881460 0.174500970 0.601862540
0.182438280 0.173110280 0.155800370
0.261384300 0.593253870 0.106240140
0.013788180 0.621452120 0.740988990
0.932540190 0.173168680 0.101297570
0.182992460 0.174536130 0.654849010
0.939541520 0.621006030 0.517490970
0.512398410 0.592956600 0.151876250
0.432923430 0.174399850 0.601737640
0.682517560 0.173052030 0.155717970
0.761794960 0.593330700 0.104546160
0.432413010 0.173045620 0.101264360
0.682952220 0.174588090 0.654913190
0.457008600 0.724649320 0.640607000
0.467341700 0.683696260 0.634733830
0.806460980 0.672032480 0.720872360
0.391333420 0.680384110 0.388283750
0.562128070 0.680874470 0.875623080
0.139306010 0.670154430 0.535647770
0.425369850 0.793616810 0.664760630
0.579898430 0.796215880 0.562380320
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)
0.84797423 0.30674690 0.06341472
0.84801089 0.38510798 0.44482037
0.09780171 0.30676507 0.19334544
0.09785037 0.38305185 0.31811290
0.85350999 0.54066407 0.43517015
0.10281698 0.53706526 0.30857131
0.85006288 0.45822469 0.06467581
0.84439764 0.22888704 0.44200260
0.09892357 0.45819134 0.19310608
0.09442351 0.22822313 0.31425259
0.34474872 0.65695075 0.52138067
0.84792434 0.30737037 0.56424522
0.84918792 0.38320209 0.93909496
0.09813371 0.30750983 0.69317483
0.09896117 0.38538681 0.81205358
0.85029105 0.53692941 0.94905543
0.09895378 0.54068859 0.82269458
0.84966007 0.46385743 0.56312710
0.84435060 0.22813460 0.94266331
0.09864695 0.46406125 0.69328080
0.09439495 0.22891111 0.81490957
0.34775250 0.30664647 0.06350709
0.34829598 0.38491800 0.44440492
0.59785694 0.30666326 0.19316907
0.59841456 0.38299796 0.31768454
0.35515967 0.53882903 0.43280007
0.60567075 0.53685881 0.30713319
0.34866106 0.45781799 0.06589249
0.34455940 0.22884411 0.44195249
0.60030915 0.45800011 0.19192488
0.59448500 0.22815420 0.31409369
0.34807825 0.30731461 0.56413222
0.34848530 0.38305895 0.93934818
0.59799089 0.30740960 0.69329000
0.59882122 0.38513288 0.81270354
0.34785715 0.53648403 0.95043776
0.59749600 0.53860239 0.82497889
0.34900455 0.46322487 0.56388180
0.34423980 0.22808370 0.94277876
0.59950320 0.46340532 0.69280229
0.59431048 0.22888465 0.81502453
0.60295480 0.65771544 0.74138963
0.36168521 0.59293886 0.51795005
0.11122576 0.58957516 0.21312695
0.33369006 0.17770022 0.54154380
0.08345935 0.17658084 0.21601396
0.36096249 0.58862285 0.04626464
0.11119776 0.59627617 0.74284957
0.33341549 0.17645141 0.04104144
0.08366090 0.17788337 0.71495336
0.84306291 0.59565307 0.51770441
0.61366030 0.58898437 0.21091582
0.83357374 0.17777662 0.54170119
0.58356271 0.17646285 0.21596432
0.86179640 0.58942130 0.04426350
0.59201392 0.59357959 0.74317229
0.83360790 0.17653154 0.04100185
0.58360427 0.17787825 0.71503389
0.01151883 0.59311713 0.15277433
0.93288146 0.17450097 0.60186254
0.18243828 0.17311028 0.15580037
0.26138430 0.59325387 0.10624014
0.01378818 0.62145212 0.74098899
0.93254019 0.17316868 0.10129757
0.18299246 0.17453613 0.65484901
0.93954152 0.62100603 0.51749097
0.51239841 0.59295660 0.15187625
0.43292343 0.17439985 0.60173764
0.68251756 0.17305203 0.15571797
0.76179496 0.59333070 0.10454616
0.43241301 0.17304562 0.10126436
0.68295222 0.17458809 0.65491319
0.45700860 0.72464932 0.64060700
0.46734170 0.68369626 0.63473383
0.80646098 0.67203248 0.72087236
0.39133342 0.68038411 0.38828375
0.56212807 0.68087447 0.87562308
0.13930601 0.67015443 0.53564777
0.42536985 0.79361681 0.66476063
0.57989843 0.79621588 0.56238032
position of ions in cartesian coordinates (Angst):
6.49811132 7.76873334 0.68724181
6.49839225 9.75332172 4.82063400
0.74946428 7.76919352 2.09533480
0.74983717 9.70124776 3.44747221
6.54053240 13.69296637 4.71605206
0.78789680 13.60182219 3.34406752
6.51411686 11.60509014 0.70090857
6.47070356 5.79683895 4.79009710
0.75806121 11.60424552 2.09274080
0.72357680 5.78002464 3.40563702
2.64184392 16.63806608 5.65033788
6.49772901 7.78452346 6.11487215
6.50741195 9.70505277 10.17721625
0.75200843 7.78805546 7.51211586
0.75834934 9.76038343 8.80043578
6.51586535 13.59838162 10.28516045
0.75829271 13.69358737 8.91575506
6.51103008 11.74774604 6.10275480
6.47034308 5.77778251 10.21588738
0.75594144 11.75290803 7.51326428
0.72335794 5.79744855 8.83138689
2.66486218 7.76618983 0.68824285
2.66902692 9.74851025 4.81613166
4.58143752 7.76661506 2.09342344
4.58571061 9.69988293 3.44282996
2.72162407 13.64649178 4.69036689
4.64131552 13.59659359 3.32848223
2.67182457 11.59478998 0.71409405
2.64039314 5.79575170 4.78955404
4.60022905 11.59940239 2.07993983
4.55559800 5.77827890 3.40391498
2.66735844 7.78311128 6.11364754
2.67047770 9.70142758 10.17996046
4.58246399 7.78551701 7.51336399
4.58882689 9.75395235 8.80747957
2.66566413 13.58710184 10.30014112
4.57867160 13.64075185 8.94051073
2.67445677 11.73172570 6.11093368
2.63794401 5.77649340 10.21713854
4.59405297 11.73629582 7.50807855
4.55426064 5.79677842 8.83263274
4.62050293 16.65743278 8.03463218
2.77162993 15.01688816 5.61315936
0.85233412 14.93169842 2.30971217
2.55710030 4.50047131 5.86885096
0.63955734 4.47212167 2.34099945
2.76609166 14.90758002 0.50138193
0.85211955 15.10140954 8.05045393
2.55499624 4.46884370 0.44477676
0.64110184 4.50510981 7.74813545
6.46047539 15.08562878 5.61049729
4.70254024 14.91673595 2.28574958
6.38775893 4.50240623 5.87055664
4.47189940 4.46913343 2.34046149
6.60403199 14.92780173 0.47969506
4.53666187 15.03311541 8.05395133
6.38802070 4.47087309 0.44434771
4.47221788 4.50498014 7.74900817
0.08826995 15.02140306 1.65565514
7.14876392 4.41944647 6.52254083
1.39804278 4.38422557 1.68844912
2.00301403 15.02486616 1.15135202
0.10566020 15.73902068 8.03029034
7.14614873 4.38570462 1.09778810
1.40228952 4.42033694 7.09676898
7.19980062 15.72772292 5.60818419
3.92656026 15.01733744 1.64592241
3.31753554 4.41688548 6.52118726
5.23020031 4.38275032 1.68755613
5.83771096 15.02681197 1.13299392
3.31362414 4.38258798 1.09742820
5.23353116 4.42165288 7.09746452
3.50210260 18.35261361 6.94242462
3.58128618 17.31542822 6.87877555
6.17999114 17.02002899 7.81228119
2.99882713 17.23154405 4.20793195
4.30764361 17.24396300 9.48935498
1.06751589 16.97246513 5.80495415
3.25965170 20.09929805 7.20418379
4.44381966 20.16512262 6.09466175
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2357
Maximum index for augmentation-charges 4215 (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) : 0.2088149E+04 (-0.1160624E+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 = 21732.23250700
-Hartree energ DENC = -35916.24282597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68420381
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00363501
eigenvalues EBANDS = -537.61543710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.14943565 eV
energy without entropy = 2088.14580064 energy(sigma->0) = 2088.14822398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229417E+04 (-0.2141990E+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 = 21732.23250700
-Hartree energ DENC = -35916.24282597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68420381
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660042
eigenvalues EBANDS = -2767.03586141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26802325 eV
energy without entropy = -141.27462367 energy(sigma->0) = -141.27022339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204728E+03 (-0.3168395E+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 = 21732.23250700
-Hartree energ DENC = -35916.24282597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68420381
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00294444
eigenvalues EBANDS = -3087.49915020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74085690 eV
energy without entropy = -461.73791246 energy(sigma->0) = -461.73987542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1355220E+02 (-0.1332308E+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 = 21732.23250700
-Hartree energ DENC = -35916.24282597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68420381
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00393000
eigenvalues EBANDS = -3101.05036856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29306082 eV
energy without entropy = -475.28913083 energy(sigma->0) = -475.29175082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5401326E+00 (-0.5397818E+00)
number of electron 325.9999823 magnetization
augmentation part 12.3739600 magnetization
Broyden mixing:
rms(total) = 0.43500E+01 rms(broyden)= 0.43469E+01
rms(prec ) = 0.45590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -35916.24282597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68420381
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00656518
eigenvalues EBANDS = -3101.58786596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83319341 eV
energy without entropy = -475.82662823 energy(sigma->0) = -475.83100502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1704742E+02 (-0.2409401E+02)
number of electron 325.9999829 magnetization
augmentation part 7.8870113 magnetization
Broyden mixing:
rms(total) = 0.41085E+01 rms(broyden)= 0.41065E+01
rms(prec ) = 0.45006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36299.77502315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15473942
PAW double counting = 19957.44435979 -19289.13481755
entropy T*S EENTRO = 0.05126460
eigenvalues EBANDS = -2721.64067637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.78577206 eV
energy without entropy = -458.83703666 energy(sigma->0) = -458.80286026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8831365E+01 (-0.4153857E+01)
number of electron 325.9999860 magnetization
augmentation part 9.4038274 magnetization
Broyden mixing:
rms(total) = 0.19860E+01 rms(broyden)= 0.19836E+01
rms(prec ) = 0.20832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.1537 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36341.51541620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52405918
PAW double counting = 23604.53014057 -22934.14647477
entropy T*S EENTRO = -0.02949269
eigenvalues EBANDS = -2671.43160478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.95440748 eV
energy without entropy = -449.92491479 energy(sigma->0) = -449.94457659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4504368E+01 (-0.8293473E+00)
number of electron 325.9999857 magnetization
augmentation part 9.5213552 magnetization
Broyden mixing:
rms(total) = 0.11436E+01 rms(broyden)= 0.11434E+01
rms(prec ) = 0.12457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
0.4303 0.9313 2.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36384.52572596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06154074
PAW double counting = 29037.20809759 -28367.56574113
entropy T*S EENTRO = -0.00846217
eigenvalues EBANDS = -2627.73412967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45003939 eV
energy without entropy = -445.44157722 energy(sigma->0) = -445.44721866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1201095E+01 (-0.2641142E+01)
number of electron 325.9999852 magnetization
augmentation part 8.8877666 magnetization
Broyden mixing:
rms(total) = 0.10093E+01 rms(broyden)= 0.10015E+01
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.0074 0.9618 0.4012 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36419.99473854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54687581
PAW double counting = 34722.83992418 -34054.30355360
entropy T*S EENTRO = 0.02738472
eigenvalues EBANDS = -2598.88140773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65113395 eV
energy without entropy = -446.67851867 energy(sigma->0) = -446.66026219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5330798E+00 (-0.1502500E+00)
number of electron 325.9999852 magnetization
augmentation part 8.8506665 magnetization
Broyden mixing:
rms(total) = 0.91033E+00 rms(broyden)= 0.91007E+00
rms(prec ) = 0.95807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
1.7643 0.9737 0.4396 0.8394 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36420.04545256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68348039
PAW double counting = 34860.89083802 -34192.15948618
entropy T*S EENTRO = 0.02874071
eigenvalues EBANDS = -2598.63055574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11805416 eV
energy without entropy = -446.14679487 energy(sigma->0) = -446.12763439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1198105E+01 (-0.1810849E+00)
number of electron 325.9999852 magnetization
augmentation part 8.9645342 magnetization
Broyden mixing:
rms(total) = 0.57696E+00 rms(broyden)= 0.57667E+00
rms(prec ) = 0.61516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
1.6819 1.6819 1.3164 0.8838 0.4482 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36413.65898647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78958051
PAW double counting = 33968.24421258 -33298.74855431
entropy T*S EENTRO = 0.00327800
eigenvalues EBANDS = -2603.66386083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91994932 eV
energy without entropy = -444.92322732 energy(sigma->0) = -444.92104198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1639146E+00 (-0.5742623E+00)
number of electron 325.9999858 magnetization
augmentation part 9.6723026 magnetization
Broyden mixing:
rms(total) = 0.11953E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
2.3503 1.0891 1.0891 0.8338 0.8338 0.4241 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36423.25420180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81447818
PAW double counting = 33879.39331029 -33209.44881075
entropy T*S EENTRO = -0.02341728
eigenvalues EBANDS = -2594.35177458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75603472 eV
energy without entropy = -444.73261745 energy(sigma->0) = -444.74822897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2241395E+00 (-0.9823558E+00)
number of electron 325.9999854 magnetization
augmentation part 9.0106418 magnetization
Broyden mixing:
rms(total) = 0.37813E+00 rms(broyden)= 0.35608E+00
rms(prec ) = 0.39560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.3731 1.1536 1.1536 0.7291 0.7291 0.5891 0.4487 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36424.25533249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94564634
PAW double counting = 34684.70043515 -34015.05434994
entropy T*S EENTRO = 0.00491038
eigenvalues EBANDS = -2593.98758584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53189520 eV
energy without entropy = -444.53680558 energy(sigma->0) = -444.53353199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1397302E-01 (-0.1167066E-01)
number of electron 325.9999854 magnetization
augmentation part 8.9909585 magnetization
Broyden mixing:
rms(total) = 0.34253E+00 rms(broyden)= 0.34155E+00
rms(prec ) = 0.38238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
2.3462 1.1525 1.1525 0.8240 0.8240 0.7271 0.7271 0.4230 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36427.14420566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89854761
PAW double counting = 34691.34607608 -34021.69273446
entropy T*S EENTRO = 0.02049257
eigenvalues EBANDS = -2591.06047954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51792217 eV
energy without entropy = -444.53841475 energy(sigma->0) = -444.52475303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1204855E+00 (-0.1986763E-02)
number of electron 325.9999855 magnetization
augmentation part 9.0884680 magnetization
Broyden mixing:
rms(total) = 0.13851E+00 rms(broyden)= 0.13759E+00
rms(prec ) = 0.15483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
2.3818 1.5702 1.5702 0.9276 0.9276 0.7663 0.7663 0.5986 0.4288 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36431.56830037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92678549
PAW double counting = 34703.07794242 -34033.40054056
entropy T*S EENTRO = -0.02753955
eigenvalues EBANDS = -2586.52016529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39743664 eV
energy without entropy = -444.36989709 energy(sigma->0) = -444.38825679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5357915E-02 (-0.1209663E-02)
number of electron 325.9999855 magnetization
augmentation part 9.1217778 magnetization
Broyden mixing:
rms(total) = 0.77027E-01 rms(broyden)= 0.76323E-01
rms(prec ) = 0.84810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.5943 1.7830 1.7830 0.9795 0.9795 0.7817 0.7817 0.7684 0.7684 0.4280
0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36436.14980119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02812142
PAW double counting = 34777.89215177 -34108.24342714
entropy T*S EENTRO = -0.02801972
eigenvalues EBANDS = -2582.01620089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40279455 eV
energy without entropy = -444.37477483 energy(sigma->0) = -444.39345465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1340614E-01 (-0.9660773E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1726198 magnetization
Broyden mixing:
rms(total) = 0.70575E-01 rms(broyden)= 0.68700E-01
rms(prec ) = 0.75729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.4737 2.1294 1.5803 1.5803 0.8287 0.8287 0.9214 0.9214 0.6434 0.6434
0.4279 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36443.22920383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20238010
PAW double counting = 34879.18172698 -34209.56588034
entropy T*S EENTRO = -0.02003638
eigenvalues EBANDS = -2575.09956844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41620069 eV
energy without entropy = -444.39616431 energy(sigma->0) = -444.40952190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3814626E-02 (-0.4121453E-03)
number of electron 325.9999856 magnetization
augmentation part 9.1568383 magnetization
Broyden mixing:
rms(total) = 0.31441E-01 rms(broyden)= 0.31432E-01
rms(prec ) = 0.34633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.5921 1.9263 1.5621 1.5621 0.9927 0.9927 0.8245 0.8245 0.6585 0.6230
0.6230 0.4279 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36444.15342301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21870197
PAW double counting = 34882.96164835 -34213.35625681
entropy T*S EENTRO = -0.01884459
eigenvalues EBANDS = -2574.18622243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42001532 eV
energy without entropy = -444.40117073 energy(sigma->0) = -444.41373379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3447560E-03 (-0.1502126E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1502295 magnetization
Broyden mixing:
rms(total) = 0.16998E-01 rms(broyden)= 0.16954E-01
rms(prec ) = 0.19051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.4365 2.2649 1.5808 1.5808 0.9909 0.9909 1.1264 1.1264 0.7638 0.7638
0.6369 0.6369 0.4279 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36445.02105187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24834500
PAW double counting = 34899.76929524 -34230.17547046
entropy T*S EENTRO = -0.01939123
eigenvalues EBANDS = -2573.33646797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42036007 eV
energy without entropy = -444.40096885 energy(sigma->0) = -444.41389633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1129983E-02 (-0.4999038E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1462870 magnetization
Broyden mixing:
rms(total) = 0.72581E-02 rms(broyden)= 0.71762E-02
rms(prec ) = 0.85256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.5222 2.1393 1.5437 1.5437 1.5269 1.5269 0.9809 0.8988 0.8988 0.7690
0.7690 0.6332 0.6332 0.4279 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36446.04389441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26748127
PAW double counting = 34902.72404185 -34233.13246942
entropy T*S EENTRO = -0.01986432
eigenvalues EBANDS = -2572.33116624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42149006 eV
energy without entropy = -444.40162574 energy(sigma->0) = -444.41486862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9638066E-03 (-0.2386224E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1447637 magnetization
Broyden mixing:
rms(total) = 0.57222E-02 rms(broyden)= 0.56968E-02
rms(prec ) = 0.64965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
3.2585 2.5599 1.8530 1.8530 1.1994 1.1994 0.8822 0.8822 0.9941 0.9941
0.7667 0.7667 0.6408 0.6408 0.4279 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36446.65408170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27673255
PAW double counting = 34899.28334050 -34229.69151308
entropy T*S EENTRO = -0.02016075
eigenvalues EBANDS = -2571.73115258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42245386 eV
energy without entropy = -444.40229311 energy(sigma->0) = -444.41573361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1105076E-02 (-0.1955764E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1502615 magnetization
Broyden mixing:
rms(total) = 0.16833E-01 rms(broyden)= 0.16792E-01
rms(prec ) = 0.18673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
3.0171 2.2995 1.7802 1.7802 1.7211 1.1357 1.1357 0.9867 0.9867 0.7704
0.7704 0.8634 0.8634 0.6370 0.6370 0.3231 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36447.54904432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28040796
PAW double counting = 34894.67651994 -34225.08580471
entropy T*S EENTRO = -0.01936941
eigenvalues EBANDS = -2570.84064961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42355894 eV
energy without entropy = -444.40418953 energy(sigma->0) = -444.41710247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7942784E-04 (-0.2055566E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1439875 magnetization
Broyden mixing:
rms(total) = 0.28727E-02 rms(broyden)= 0.24895E-02
rms(prec ) = 0.27937E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
3.0018 2.1730 1.7347 1.7347 1.4292 1.2714 1.2714 0.9577 0.9577 0.8941
0.8941 0.7524 0.7524 0.7944 0.3231 0.4279 0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36447.66235111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28576541
PAW double counting = 34897.79703706 -34228.21033601
entropy T*S EENTRO = -0.02051797
eigenvalues EBANDS = -2570.72745810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42347951 eV
energy without entropy = -444.40296154 energy(sigma->0) = -444.41664019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3504148E-03 (-0.5070662E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1438486 magnetization
Broyden mixing:
rms(total) = 0.23876E-02 rms(broyden)= 0.23808E-02
rms(prec ) = 0.26859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.8973 2.5722 2.5722 1.7010 1.7010 1.0290 1.0290 1.1646 1.1646 1.0526
0.9513 0.9513 0.7716 0.7716 0.3231 0.4279 0.8417 0.6356 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36447.85131528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28877556
PAW double counting = 34899.83560119 -34230.24972059
entropy T*S EENTRO = -0.02046468
eigenvalues EBANDS = -2570.54108735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42382993 eV
energy without entropy = -444.40336525 energy(sigma->0) = -444.41700837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4699712E-03 (-0.1027326E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1408581 magnetization
Broyden mixing:
rms(total) = 0.43665E-02 rms(broyden)= 0.43285E-02
rms(prec ) = 0.47758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
3.3135 2.6003 2.2437 2.2437 1.6308 1.6308 1.0167 1.0167 1.1370 1.1370
0.9146 0.9146 0.9388 0.7623 0.7623 0.3231 0.4279 0.6350 0.6350 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.37802457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29666781
PAW double counting = 34904.52667586 -34234.94267290
entropy T*S EENTRO = -0.02091600
eigenvalues EBANDS = -2570.02041132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42429990 eV
energy without entropy = -444.40338390 energy(sigma->0) = -444.41732790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1906390E-03 (-0.3029626E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1432352 magnetization
Broyden mixing:
rms(total) = 0.12482E-02 rms(broyden)= 0.11822E-02
rms(prec ) = 0.13531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
5.2815 2.7414 2.2453 1.8034 1.8034 1.3733 1.3733 1.0495 1.0495 0.9406
0.9406 1.0376 1.0376 1.0379 0.7644 0.7644 0.3231 0.4279 0.6342 0.6342
0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.61577646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29296835
PAW double counting = 34901.01615003 -34231.43044047
entropy T*S EENTRO = -0.02049740
eigenvalues EBANDS = -2569.78127580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42449054 eV
energy without entropy = -444.40399314 energy(sigma->0) = -444.41765807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1005224E-03 (-0.2614879E-05)
number of electron 325.9999855 magnetization
augmentation part 9.1429502 magnetization
Broyden mixing:
rms(total) = 0.75212E-03 rms(broyden)= 0.74836E-03
rms(prec ) = 0.80142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
5.4975 2.7568 1.8142 1.8142 1.8076 1.7492 1.3361 1.3361 1.0478 1.0478
0.9391 0.9391 0.9366 0.9366 0.7654 0.7654 0.3231 0.4279 0.6339 0.6339
0.6490 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.82968514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29473836
PAW double counting = 34900.69206639 -34231.10639809
entropy T*S EENTRO = -0.02059490
eigenvalues EBANDS = -2569.56909889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42459106 eV
energy without entropy = -444.40399616 energy(sigma->0) = -444.41772609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1739684E-04 (-0.4155609E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1431881 magnetization
Broyden mixing:
rms(total) = 0.53251E-03 rms(broyden)= 0.53027E-03
rms(prec ) = 0.58288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
5.7455 2.6684 2.3123 2.3123 1.5967 1.5967 1.5702 1.0332 1.0332 1.1005
1.1005 0.9355 0.9355 0.9866 0.9438 0.9438 0.7651 0.7651 0.3231 0.4279
0.6346 0.6346 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.85449719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29428899
PAW double counting = 34900.00020673 -34230.41406649
entropy T*S EENTRO = -0.02054683
eigenvalues EBANDS = -2569.54437488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42460846 eV
energy without entropy = -444.40406163 energy(sigma->0) = -444.41775951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2527474E-04 (-0.6768296E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1439592 magnetization
Broyden mixing:
rms(total) = 0.19089E-02 rms(broyden)= 0.19017E-02
rms(prec ) = 0.21181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
6.1646 2.7314 2.3393 2.3393 1.9437 1.6616 1.6616 1.0208 1.0208 1.1370
1.1370 0.9410 0.9410 0.3231 0.4279 1.0469 0.7652 0.7652 0.9312 0.9312
0.6341 0.6341 0.7482 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.87271978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29294880
PAW double counting = 34898.59151463 -34229.00410064
entropy T*S EENTRO = -0.02042269
eigenvalues EBANDS = -2569.52623526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42463373 eV
energy without entropy = -444.40421104 energy(sigma->0) = -444.41782617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8922907E-05 (-0.1846945E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1439592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.23250700
-Hartree energ DENC = -36448.88777467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29315961
PAW double counting = 34898.52207137 -34228.93468005
entropy T*S EENTRO = -0.02052751
eigenvalues EBANDS = -2569.51127263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42464265 eV
energy without entropy = -444.40411515 energy(sigma->0) = -444.41780015
--------------------------------------------------------------------------------------------------------
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 -89.5763 2 -89.6250 3 -89.5761 4 -89.5912 5 -89.7162
6 -89.7367 7 -89.4521 8 -89.9219 9 -89.4577 10 -89.9140
11 -90.5782 12 -89.5522 13 -89.5924 14 -89.5535 15 -89.6279
16 -89.7148 17 -89.7165 18 -89.5645 19 -89.9141 20 -89.5665
21 -89.9223 22 -89.5731 23 -89.6317 24 -89.5741 25 -89.5897
26 -89.8643 27 -89.6908 28 -89.4333 29 -89.9222 30 -89.4384
31 -89.9130 32 -89.5550 33 -89.5902 34 -89.5555 35 -89.6347
36 -89.6751 37 -89.8516 38 -89.5904 39 -89.9124 40 -89.5934
41 -89.9213 42 -90.5622 43 -76.5882 44 -76.5905 45 -76.7154
46 -76.7208 47 -76.5190 48 -76.3357 49 -76.7198 50 -76.7174
51 -76.3117 52 -76.5303 53 -76.7149 54 -76.7186 55 -76.5573
56 -76.5694 57 -76.7208 58 -76.7146 59 -39.8087 60 -40.0230
61 -40.0535 62 -39.7494 63 -40.1966 64 -40.0529 65 -40.0257
66 -40.1921 67 -39.7158 68 -40.0260 69 -40.0528 70 -39.7232
71 -40.0530 72 -40.0225 73 -38.6729 74 -68.4972 75 -80.9193
76 -80.5770 77 -80.6083 78 -80.9951 79 -80.0068 80 -79.7574
E-fermi : -0.5312 XC(G=0): -5.5706 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2734 2.00000
2 -25.2174 2.00000
3 -24.6263 2.00000
4 -24.6171 2.00000
5 -24.1966 2.00000
6 -21.4561 2.00000
7 -21.4127 2.00000
8 -21.3522 2.00000
9 -20.9326 2.00000
10 -20.9244 2.00000
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14 -20.7849 2.00000
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17 -20.6274 2.00000
18 -20.6080 2.00000
19 -20.5586 2.00000
20 -20.4841 2.00000
21 -20.4231 2.00000
22 -20.2141 2.00000
23 -16.5323 2.00000
24 -12.1048 2.00000
25 -11.4365 2.00000
26 -11.1155 2.00000
27 -11.0302 2.00000
28 -10.7354 2.00000
29 -10.7174 2.00000
30 -10.4805 2.00000
31 -10.4183 2.00000
32 -10.2232 2.00000
33 -10.1900 2.00000
34 -10.0820 2.00000
35 -10.0659 2.00000
36 -9.9764 2.00000
37 -9.9739 2.00000
38 -9.8326 2.00000
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40 -9.7832 2.00000
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42 -9.4699 2.00000
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50 -8.6859 2.00000
51 -8.6194 2.00000
52 -8.4885 2.00000
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55 -8.1456 2.00000
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63 -7.3696 2.00000
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70 -6.7850 2.00000
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78 -6.3372 2.00000
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80 -6.0939 2.00000
81 -6.0333 2.00000
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84 -5.7799 2.00000
85 -5.6115 2.00000
86 -5.5796 2.00000
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91 -5.3151 2.00000
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93 -5.2095 2.00000
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95 -5.0523 2.00000
96 -4.9234 2.00000
97 -4.9105 2.00000
98 -4.8295 2.00000
99 -4.7660 2.00000
100 -4.7433 2.00000
101 -4.7424 2.00000
102 -4.7363 2.00000
103 -4.5820 2.00000
104 -4.5604 2.00000
105 -4.5050 2.00000
106 -4.4573 2.00000
107 -4.4389 2.00000
108 -4.4154 2.00000
109 -4.4104 2.00000
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111 -4.3383 2.00000
112 -4.3180 2.00000
113 -4.3130 2.00000
114 -4.2684 2.00000
115 -4.2257 2.00000
116 -4.1855 2.00000
117 -4.1557 2.00000
118 -4.1481 2.00000
119 -4.0955 2.00000
120 -3.9713 2.00000
121 -3.9359 2.00000
122 -3.9157 2.00000
123 -3.8411 2.00000
124 -3.8383 2.00000
125 -3.7613 2.00000
126 -3.5346 2.00000
127 -3.4851 2.00000
128 -3.4651 2.00000
129 -3.4567 2.00000
130 -3.3731 2.00000
131 -3.3059 2.00000
132 -3.2761 2.00000
133 -3.2277 2.00000
134 -3.2080 2.00000
135 -3.1935 2.00000
136 -2.9389 2.00000
137 -2.9008 2.00000
138 -2.5433 2.00000
139 -2.4175 2.00000
140 -2.3890 2.00000
141 -2.3142 2.00000
142 -2.3051 2.00000
143 -2.2137 2.00000
144 -2.2073 2.00000
145 -2.0835 2.00000
146 -2.0731 2.00000
147 -2.0586 2.00000
148 -2.0369 2.00000
149 -1.9937 2.00000
150 -1.9862 2.00000
151 -1.9618 2.00000
152 -1.9093 2.00000
153 -1.8558 2.00000
154 -1.8314 2.00000
155 -1.7057 2.00000
156 -1.6880 2.00000
157 -1.5429 2.00000
158 -1.5300 2.00000
159 -1.4042 2.00000
160 -1.1905 2.00003
161 -0.9952 2.00498
162 -0.7312 2.05027
163 -0.4565 0.41456
164 -0.4154 0.17957
165 0.5608 -0.00000
166 0.8877 -0.00000
167 0.8927 -0.00000
168 0.9539 -0.00000
169 0.9587 -0.00000
170 0.9627 -0.00000
171 1.1326 -0.00000
172 1.1641 -0.00000
173 1.1905 -0.00000
174 1.2504 -0.00000
175 1.2965 -0.00000
176 1.4650 -0.00000
177 1.4795 -0.00000
178 1.6276 -0.00000
179 1.7795 -0.00000
180 1.8179 -0.00000
181 1.9483 -0.00000
182 1.9514 -0.00000
183 2.3214 -0.00000
184 2.3284 -0.00000
185 2.4019 -0.00000
186 2.4782 -0.00000
187 2.4814 -0.00000
188 2.5206 -0.00000
189 2.6492 -0.00000
190 2.6970 -0.00000
191 2.7063 -0.00000
192 2.7376 -0.00000
193 2.7699 -0.00000
194 2.7796 -0.00000
195 2.7915 -0.00000
196 3.0641 -0.00000
197 3.0724 -0.00000
198 3.1478 -0.00000
199 3.2335 -0.00000
200 3.4147 -0.00000
201 3.4270 -0.00000
202 3.4315 -0.00000
203 3.4557 -0.00000
204 3.4583 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2709 2.00000
2 -25.2185 2.00000
3 -24.6256 2.00000
4 -24.6167 2.00000
5 -24.1959 2.00000
6 -21.2986 2.00000
7 -21.2972 2.00000
8 -21.2655 2.00000
9 -21.2640 2.00000
10 -21.1927 2.00000
11 -21.1675 2.00000
12 -20.9321 2.00000
13 -20.7181 2.00000
14 -20.6513 2.00000
15 -20.6043 2.00000
16 -20.6035 2.00000
17 -20.5976 2.00000
18 -20.5644 2.00000
19 -20.5632 2.00000
20 -20.5564 2.00000
21 -20.3908 2.00000
22 -20.3513 2.00000
23 -16.5318 2.00000
24 -11.5808 2.00000
25 -11.5692 2.00000
26 -10.9889 2.00000
27 -10.9400 2.00000
28 -10.7816 2.00000
29 -10.6836 2.00000
30 -10.5802 2.00000
31 -10.5634 2.00000
32 -10.5386 2.00000
33 -10.4020 2.00000
34 -10.3361 2.00000
35 -10.2595 2.00000
36 -10.1255 2.00000
37 -10.0589 2.00000
38 -10.0271 2.00000
39 -9.9885 2.00000
40 -9.6011 2.00000
41 -9.5716 2.00000
42 -9.4264 2.00000
43 -9.3706 2.00000
44 -9.2989 2.00000
45 -9.2380 2.00000
46 -9.1354 2.00000
47 -9.1324 2.00000
48 -9.1014 2.00000
49 -9.0626 2.00000
50 -8.5896 2.00000
51 -8.4570 2.00000
52 -8.4021 2.00000
53 -8.2020 2.00000
54 -8.1996 2.00000
55 -8.1154 2.00000
56 -8.0469 2.00000
57 -7.9895 2.00000
58 -7.8202 2.00000
59 -7.6105 2.00000
60 -7.3706 2.00000
61 -7.3269 2.00000
62 -7.2695 2.00000
63 -7.2641 2.00000
64 -7.1790 2.00000
65 -7.1510 2.00000
66 -7.1274 2.00000
67 -7.0061 2.00000
68 -6.9086 2.00000
69 -6.8938 2.00000
70 -6.6191 2.00000
71 -6.5984 2.00000
72 -6.5123 2.00000
73 -6.4203 2.00000
74 -6.3970 2.00000
75 -6.2951 2.00000
76 -6.1471 2.00000
77 -5.9696 2.00000
78 -5.8420 2.00000
79 -5.8129 2.00000
80 -5.7970 2.00000
81 -5.7469 2.00000
82 -5.7298 2.00000
83 -5.6481 2.00000
84 -5.6369 2.00000
85 -5.6018 2.00000
86 -5.5090 2.00000
87 -5.4403 2.00000
88 -5.4121 2.00000
89 -5.2533 2.00000
90 -5.2091 2.00000
91 -5.1969 2.00000
92 -5.1797 2.00000
93 -5.1163 2.00000
94 -5.1049 2.00000
95 -5.0990 2.00000
96 -4.9683 2.00000
97 -4.9428 2.00000
98 -4.9352 2.00000
99 -4.8994 2.00000
100 -4.8423 2.00000
101 -4.7809 2.00000
102 -4.7550 2.00000
103 -4.7291 2.00000
104 -4.6931 2.00000
105 -4.6616 2.00000
106 -4.6347 2.00000
107 -4.5688 2.00000
108 -4.5165 2.00000
109 -4.4401 2.00000
110 -4.3757 2.00000
111 -4.3547 2.00000
112 -4.3376 2.00000
113 -4.3154 2.00000
114 -4.3043 2.00000
115 -4.2491 2.00000
116 -4.2230 2.00000
117 -4.2087 2.00000
118 -4.1171 2.00000
119 -4.0858 2.00000
120 -4.0426 2.00000
121 -3.9833 2.00000
122 -3.9619 2.00000
123 -3.8555 2.00000
124 -3.8111 2.00000
125 -3.7271 2.00000
126 -3.6985 2.00000
127 -3.6513 2.00000
128 -3.6452 2.00000
129 -3.5793 2.00000
130 -3.5686 2.00000
131 -3.4443 2.00000
132 -3.4005 2.00000
133 -3.2285 2.00000
134 -3.1954 2.00000
135 -3.1102 2.00000
136 -3.0860 2.00000
137 -3.0089 2.00000
138 -3.0056 2.00000
139 -2.8512 2.00000
140 -2.8336 2.00000
141 -2.8239 2.00000
142 -2.7826 2.00000
143 -2.6661 2.00000
144 -2.6214 2.00000
145 -2.5387 2.00000
146 -2.4608 2.00000
147 -2.3946 2.00000
148 -2.3129 2.00000
149 -2.1990 2.00000
150 -2.0742 2.00000
151 -2.0715 2.00000
152 -1.9741 2.00000
153 -1.9622 2.00000
154 -1.9284 2.00000
155 -1.9165 2.00000
156 -1.7853 2.00000
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158 -1.6920 2.00000
159 -1.6677 2.00000
160 -1.6120 2.00000
161 -1.5978 2.00000
162 -1.4611 2.00000
163 -1.4460 2.00000
164 -0.4553 0.40604
165 0.6254 -0.00000
166 0.6337 -0.00000
167 1.1003 -0.00000
168 1.1021 -0.00000
169 1.8041 -0.00000
170 1.8160 -0.00000
171 1.8598 -0.00000
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173 1.8886 -0.00000
174 1.8959 -0.00000
175 2.0452 -0.00000
176 2.0513 -0.00000
177 2.2444 -0.00000
178 2.2572 -0.00000
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180 2.4496 -0.00000
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203 3.8748 -0.00000
204 3.8867 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2728 2.00000
2 -25.2167 2.00000
3 -24.6259 2.00000
4 -24.6170 2.00000
5 -24.1964 2.00000
6 -21.4397 2.00000
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130 -3.1984 2.00000
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138 -2.6919 2.00000
139 -2.5896 2.00000
140 -2.5458 2.00000
141 -2.5219 2.00000
142 -2.4628 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27740.19686-33139.25928 27131.22943 55.37760 -57.57187 -157.85754
Hartree 32152.97013-26873.62431 31169.30430 49.85487 -56.59837 -99.97976
E(xc) -1327.79156 -1329.46283 -1327.27633 0.03822 0.03801 -0.21755
Local -64135.94712 55733.96320-62533.67980 -114.78379 114.63992 232.68472
n-local 898.31901 907.52638 907.87926 -1.51320 0.03524 -0.04288
augment -27.44172 -17.25848 -25.03616 0.39178 0.21798 5.46424
Kinetic 4551.82590 4555.21222 4512.92431 10.38201 -1.13811 18.57263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3118484 -18.3464558 -20.0983468 -0.2525271 -0.3772017 -1.3761325
in kB -2.5228244 -13.9755447 -15.3100602 -0.1923643 -0.2873361 -1.0482789
external PRESSURE = -10.6028098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.852E+02 0.316E+02 -.455E+02 0.861E+02 -.361E+02 0.513E+01 -.847E+00 0.452E+01 0.101E-03 -.103E-02 0.424E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.809E+00 -.466E+01 0.362E-04 0.683E-03 0.323E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 0.205E-04 0.531E-03 -.523E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.865E+02 0.334E+02 0.512E+01 -.104E+01 -.450E+01 0.128E-03 -.101E-02 -.923E-04
0.439E+02 -.117E+03 -.170E+02 -.497E+02 0.122E+03 0.167E+02 0.596E+01 -.540E+01 0.310E+00 -.639E-05 -.129E-02 0.106E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.830E+00 -.470E+01 0.318E-04 0.520E-03 -.758E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.357E-04 0.673E-03 0.349E-04
-.419E+02 -.116E+03 0.182E+02 0.479E+02 0.122E+03 -.181E+02 -.598E+01 -.550E+01 -.137E+00 0.230E-04 -.131E-02 -.462E-04
0.382E+02 -.819E+02 0.299E+02 -.434E+02 0.829E+02 -.343E+02 0.518E+01 -.924E+00 0.439E+01 -.252E-04 -.980E-03 -.479E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.242E-04 0.681E-03 0.241E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.243E-04 0.531E-03 -.541E-04
0.350E+02 -.844E+02 -.331E+02 -.401E+02 0.854E+02 0.375E+02 0.507E+01 -.904E+00 -.444E+01 0.488E-04 -.101E-02 -.114E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.529E+01 0.838E+00 -.470E+01 0.122E-04 0.520E-03 -.229E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.142E-05 0.673E-03 0.643E-04
0.101E+02 -.141E+03 -.820E+01 -.106E+02 0.148E+03 0.861E+01 0.498E+00 -.669E+01 -.405E+00 -.185E-03 -.302E-02 0.246E-03
0.961E+01 -.489E+03 -.886E+01 -.944E+01 0.485E+03 0.874E+01 -.211E+00 0.306E+01 0.112E+00 -.198E-03 -.104E-01 0.470E-03
-.206E+03 -.747E+03 -.500E+02 0.247E+03 0.760E+03 0.431E+02 -.409E+02 -.131E+02 0.690E+01 0.155E-03 -.998E-02 0.164E-02
-.545E+02 -.772E+03 0.321E+03 0.654E+02 0.791E+03 -.363E+03 -.109E+02 -.187E+02 0.426E+02 -.527E-03 -.948E-02 -.231E-02
0.504E+02 -.779E+03 -.322E+03 -.600E+02 0.798E+03 0.365E+03 0.963E+01 -.183E+02 -.431E+02 0.510E-03 -.867E-02 0.245E-02
0.202E+03 -.745E+03 0.572E+02 -.243E+03 0.757E+03 -.523E+02 0.410E+02 -.125E+02 -.486E+01 0.918E-04 -.103E-01 -.762E-03
0.193E+03 -.696E+03 -.191E+03 -.204E+03 0.702E+03 0.203E+03 0.120E+02 -.566E+01 -.114E+02 -.126E-01 -.141E-02 0.137E-01
-.205E+03 -.675E+03 0.210E+03 0.217E+03 0.678E+03 -.221E+03 -.122E+02 -.284E+01 0.115E+02 0.116E-01 0.216E-03 -.114E-01
-----------------------------------------------------------------------------------------------
-.752E+02 0.985E+00 0.465E+00 -.284E-13 -.205E-11 0.568E-13 0.752E+02 -.928E+00 -.475E+00 0.414E-03 -.908E-01 0.415E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49811 7.76873 0.68724 0.002831 -0.001560 0.006069
6.49839 9.75332 4.82063 -0.004233 -0.006774 -0.008908
0.74946 7.76919 2.09533 -0.003501 -0.003038 -0.007847
0.74984 9.70125 3.44747 -0.001932 -0.017166 0.007536
6.54053 13.69297 4.71605 -0.005534 -0.031674 -0.034768
0.78790 13.60182 3.34407 0.015587 0.005327 0.026454
6.51412 11.60509 0.70091 -0.009698 -0.021545 0.007618
6.47070 5.79684 4.79010 0.004086 0.002071 -0.002108
0.75806 11.60425 2.09274 0.017085 -0.003169 0.000141
0.72358 5.78002 3.40564 0.004149 0.005837 0.001409
2.64184 16.63807 5.65034 0.011295 0.001496 -0.133540
6.49773 7.78452 6.11487 0.006570 -0.000711 0.007009
6.50741 9.70505 10.17722 0.004895 -0.019739 -0.013090
0.75201 7.78806 7.51212 -0.004168 -0.007259 -0.010191
0.75835 9.76038 8.80044 0.003194 -0.007937 0.018649
6.51587 13.59838 10.28516 0.001428 -0.001764 -0.026120
0.75829 13.69359 8.91576 -0.001339 -0.084846 0.054762
6.51103 11.74775 6.10275 -0.000124 0.003899 0.018519
6.47034 5.77778 10.21589 0.006059 0.011774 0.000642
0.75594 11.75291 7.51326 0.001350 0.018804 0.004473
0.72336 5.79745 8.83139 0.002321 0.001973 0.004691
2.66486 7.76619 0.68824 0.000785 -0.002363 0.008676
2.66903 9.74851 4.81613 0.001696 -0.003728 -0.015129
4.58144 7.76662 2.09342 0.003235 0.003257 -0.006785
4.58571 9.69988 3.44283 0.007264 -0.011132 0.001833
2.72162 13.64649 4.69037 0.007524 -0.070802 -0.033901
4.64132 13.59659 3.32848 -0.023037 0.009200 0.022315
2.67182 11.59479 0.71409 0.008781 0.007433 -0.011122
2.64039 5.79575 4.78955 0.001712 -0.001481 -0.003297
4.60023 11.59940 2.07994 -0.010094 0.006043 0.015262
4.55560 5.77828 3.40391 0.001658 0.003768 -0.000444
2.66736 7.78311 6.11365 0.001145 -0.010858 0.009859
2.67048 9.70143 10.17996 -0.001568 -0.006574 -0.009179
4.58246 7.78552 7.51336 0.000648 -0.003113 -0.010058
4.58883 9.75395 8.80748 -0.001051 -0.001516 0.014661
2.66566 13.58710 10.30014 -0.007900 -0.006654 -0.019359
4.57867 13.64075 8.94051 -0.016360 -0.044831 0.036730
2.67446 11.73173 6.11093 -0.000909 0.030125 0.004177
2.63794 5.77649 10.21714 0.001037 0.003364 0.000416
4.59405 11.73630 7.50808 0.002503 0.012753 -0.008723
4.55426 5.79678 8.83263 -0.001358 -0.003242 0.004768
4.62050 16.65743 8.03463 0.051409 -0.037730 0.083168
2.77163 15.01689 5.61316 0.021021 0.084325 0.033296
0.85233 14.93170 2.30971 -0.008939 -0.002040 -0.007055
2.55710 4.50047 5.86885 0.001319 -0.004128 0.005381
0.63956 4.47212 2.34100 0.002460 0.000180 -0.003743
2.76609 14.90758 0.50138 0.009660 0.006576 0.009873
0.85212 15.10141 8.05045 -0.129142 0.193041 -0.050302
2.55500 4.46884 0.44478 0.003442 -0.001026 0.001761
0.64110 4.50511 7.74814 0.001346 -0.000090 -0.004771
6.46048 15.08563 5.61050 -0.006239 0.022158 0.009508
4.70254 14.91674 2.28575 0.000624 -0.007293 -0.005271
6.38776 4.50241 5.87056 0.002368 -0.001148 0.004285
4.47190 4.46913 2.34046 0.003669 0.003678 -0.001445
6.60403 14.92780 0.47970 0.005450 0.000824 0.001375
4.53666 15.03312 8.05395 -0.022833 0.092924 -0.033504
6.38802 4.47087 0.44435 0.002919 0.001996 0.001484
4.47222 4.50498 7.74901 0.001682 -0.004092 -0.004263
0.08827 15.02140 1.65566 0.000114 0.010138 0.002545
7.14876 4.41945 6.52254 0.000466 -0.000066 -0.001722
1.39804 4.38423 1.68845 -0.000014 0.002584 0.002961
2.00301 15.02487 1.15135 -0.002770 -0.005729 -0.003485
0.10566 15.73902 8.03029 0.103949 -0.111732 0.006029
7.14615 4.38570 1.09779 -0.000672 0.001409 -0.002672
1.40229 4.42034 7.09677 0.000952 0.001601 0.001699
7.19980 15.72772 5.60818 -0.003744 0.006420 -0.004506
3.92656 15.01734 1.64592 0.006947 0.004464 0.007552
3.31754 4.41689 6.52119 0.001213 0.001645 -0.000759
5.23020 4.38275 1.68756 -0.001666 0.001576 0.002864
5.83771 15.02681 1.13299 -0.007222 0.011710 0.007940
3.31362 4.38259 1.09743 -0.000697 0.001405 -0.003038
5.23353 4.42165 7.09746 0.000417 -0.000277 0.001337
3.50210 18.35261 6.94242 -0.012297 0.012817 0.005657
3.58129 17.31543 6.87878 -0.039036 0.017316 -0.004310
6.17999 17.02003 7.81228 -0.037341 -0.002441 0.003359
2.99883 17.23154 4.20793 0.004228 -0.053005 0.101989
4.30764 17.24396 9.48935 0.007724 -0.043959 -0.069771
1.06752 16.97247 5.80495 -0.015808 0.007249 0.011557
3.25965 20.09930 7.20418 0.015335 -0.013880 -0.018553
4.44382 20.16512 6.09466 0.013675 0.048950 -0.008547
-----------------------------------------------------------------------------------
total drift: -0.016112 -0.033679 -0.005832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4246426541 eV
energy without entropy= -444.4041151480 energy(sigma->0) = -444.41780015
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.627 0.953 0.482 2.062
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.926 0.164 1.794
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.920 0.166 1.790
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.483 2.064
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.229
78 1.472 3.755 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 788.139
User time (sec): 786.343
System time (sec): 1.796
Elapsed time (sec): 788.200
Maximum memory used (kb): 1574580.
Average memory used (kb): N/A
Minor page faults: 180562
Major page faults: 0
Voluntary context switches: 8809