./iterations/neb0_image01_iter24_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 13:30:40
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 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.658 0.521- 76 1.59 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 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.40
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 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 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 0.356 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 30 2.35 26 2.35 5 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.35 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 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.365 0.594 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.597 0.742- 63 0.96 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.621 0.740- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.05
74 0.471 0.684 0.633- 73 1.05 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.64
80 0.579 0.795 0.565- 79 1.64
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)
0.847827070 0.306660370 0.063386570
0.848055920 0.385016650 0.444787070
0.097692020 0.306689630 0.193234150
0.097967390 0.382916060 0.318055690
0.853585720 0.540745430 0.434917140
0.103323770 0.537118360 0.308671130
0.849161850 0.457936910 0.065029460
0.844229880 0.228849490 0.441989460
0.099112640 0.458128910 0.193095730
0.094268980 0.228199150 0.314222330
0.345115650 0.657554440 0.520916600
0.847715570 0.307314160 0.564213780
0.849051510 0.383034420 0.939014910
0.097797760 0.307382780 0.693165410
0.098920790 0.385261520 0.811943170
0.848901700 0.536717560 0.949040340
0.097975700 0.540804600 0.822583190
0.849717220 0.463854100 0.562860330
0.844167730 0.228096090 0.942753410
0.098605500 0.463941580 0.693250940
0.094177230 0.228874840 0.814964820
0.347618230 0.306615550 0.063405080
0.348381830 0.384799770 0.444432760
0.597698540 0.306556630 0.193024920
0.598480280 0.382763200 0.317717160
0.355548360 0.539439130 0.433675490
0.605278970 0.536873090 0.307178150
0.348785590 0.457859600 0.065530720
0.344384110 0.228752570 0.441943000
0.599527780 0.457901000 0.192556770
0.594322110 0.228076730 0.314000240
0.347827180 0.307190180 0.564231810
0.348452730 0.383024910 0.939276840
0.597819590 0.307388590 0.693298070
0.598741460 0.385198690 0.812542550
0.347427140 0.536517710 0.949979570
0.596657390 0.539252580 0.824203150
0.349174690 0.463306280 0.563764770
0.344009350 0.228050420 0.942836350
0.599641030 0.463646010 0.692779500
0.594096450 0.228858540 0.815108850
0.604511570 0.658203620 0.741089260
0.365064010 0.593668280 0.517807170
0.111416130 0.589511060 0.212933920
0.333379190 0.177635590 0.541576380
0.083181920 0.176556530 0.216036730
0.360836440 0.588551070 0.046029600
0.111828950 0.596591740 0.742087640
0.333148820 0.176435590 0.041095960
0.083391450 0.177869450 0.715000290
0.842627100 0.595788470 0.517236660
0.613509550 0.588775910 0.210461590
0.833345700 0.177789340 0.541785540
0.583374360 0.176400850 0.215902610
0.862098670 0.589094390 0.044384910
0.591048460 0.594193710 0.742620940
0.833396590 0.176505340 0.041081690
0.583311590 0.177891270 0.715046890
0.011765210 0.593076770 0.152582990
0.932605890 0.174525260 0.601985010
0.182198110 0.173095880 0.155872710
0.261269840 0.593125290 0.106005620
0.017378710 0.621298520 0.739820980
0.932289150 0.173155870 0.101411300
0.182696720 0.174538610 0.654890620
0.939920070 0.620796870 0.518530570
0.512499190 0.592820180 0.151256040
0.432550320 0.174361860 0.601821810
0.682287540 0.172991190 0.155623850
0.762106620 0.593119640 0.104584850
0.432179500 0.173007720 0.101272580
0.682642340 0.174616940 0.654919020
0.458073690 0.724859260 0.640053920
0.470822740 0.683740130 0.632986810
0.808325290 0.672231900 0.721277640
0.392143490 0.679792360 0.387665720
0.561703490 0.681111670 0.875053070
0.139518660 0.670755210 0.538054550
0.421366750 0.793414330 0.667822530
0.578984410 0.795368450 0.564999980
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)
0.84782707 0.30666037 0.06338657
0.84805592 0.38501665 0.44478707
0.09769202 0.30668963 0.19323415
0.09796739 0.38291606 0.31805569
0.85358572 0.54074543 0.43491714
0.10332377 0.53711836 0.30867113
0.84916185 0.45793691 0.06502946
0.84422988 0.22884949 0.44198946
0.09911264 0.45812891 0.19309573
0.09426898 0.22819915 0.31422233
0.34511565 0.65755444 0.52091660
0.84771557 0.30731416 0.56421378
0.84905151 0.38303442 0.93901491
0.09779776 0.30738278 0.69316541
0.09892079 0.38526152 0.81194317
0.84890170 0.53671756 0.94904034
0.09797570 0.54080460 0.82258319
0.84971722 0.46385410 0.56286033
0.84416773 0.22809609 0.94275341
0.09860550 0.46394158 0.69325094
0.09417723 0.22887484 0.81496482
0.34761823 0.30661555 0.06340508
0.34838183 0.38479977 0.44443276
0.59769854 0.30655663 0.19302492
0.59848028 0.38276320 0.31771716
0.35554836 0.53943913 0.43367549
0.60527897 0.53687309 0.30717815
0.34878559 0.45785960 0.06553072
0.34438411 0.22875257 0.44194300
0.59952778 0.45790100 0.19255677
0.59432211 0.22807673 0.31400024
0.34782718 0.30719018 0.56423181
0.34845273 0.38302491 0.93927684
0.59781959 0.30738859 0.69329807
0.59874146 0.38519869 0.81254255
0.34742714 0.53651771 0.94997957
0.59665739 0.53925258 0.82420315
0.34917469 0.46330628 0.56376477
0.34400935 0.22805042 0.94283635
0.59964103 0.46364601 0.69277950
0.59409645 0.22885854 0.81510885
0.60451157 0.65820362 0.74108926
0.36506401 0.59366828 0.51780717
0.11141613 0.58951106 0.21293392
0.33337919 0.17763559 0.54157638
0.08318192 0.17655653 0.21603673
0.36083644 0.58855107 0.04602960
0.11182895 0.59659174 0.74208764
0.33314882 0.17643559 0.04109596
0.08339145 0.17786945 0.71500029
0.84262710 0.59578847 0.51723666
0.61350955 0.58877591 0.21046159
0.83334570 0.17778934 0.54178554
0.58337436 0.17640085 0.21590261
0.86209867 0.58909439 0.04438491
0.59104846 0.59419371 0.74262094
0.83339659 0.17650534 0.04108169
0.58331159 0.17789127 0.71504689
0.01176521 0.59307677 0.15258299
0.93260589 0.17452526 0.60198501
0.18219811 0.17309588 0.15587271
0.26126984 0.59312529 0.10600562
0.01737871 0.62129852 0.73982098
0.93228915 0.17315587 0.10141130
0.18269672 0.17453861 0.65489062
0.93992007 0.62079687 0.51853057
0.51249919 0.59282018 0.15125604
0.43255032 0.17436186 0.60182181
0.68228754 0.17299119 0.15562385
0.76210662 0.59311964 0.10458485
0.43217950 0.17300772 0.10127258
0.68264234 0.17461694 0.65491902
0.45807369 0.72485926 0.64005392
0.47082274 0.68374013 0.63298681
0.80832529 0.67223190 0.72127764
0.39214349 0.67979236 0.38766572
0.56170349 0.68111167 0.87505307
0.13951866 0.67075521 0.53805455
0.42136675 0.79341433 0.66782253
0.57898441 0.79536845 0.56499998
position of ions in cartesian coordinates (Angst):
6.49698362 7.76654186 0.68693674
6.49873732 9.75100868 4.82027312
0.74862372 7.76728291 2.09412872
0.75073391 9.69780872 3.44685221
6.54111273 13.69502691 4.71331012
0.79178038 13.60316701 3.34514929
6.50721217 11.59780177 0.70474117
6.46941799 5.79588795 4.78995470
0.75951007 11.60266440 2.09262863
0.72239262 5.77941731 3.40530909
2.64465574 16.65335526 5.64530863
6.49612918 7.78309988 6.11453143
6.50636663 9.70080633 10.17634872
0.74943401 7.78483776 7.51201377
0.75803991 9.75721031 8.79923924
6.50521862 13.59301627 10.28499692
0.75079759 13.69652546 8.91454790
6.51146803 11.74766171 6.09986374
6.46894173 5.77680719 10.21686382
0.75562381 11.74987724 7.51294068
0.72168953 5.79652997 8.83198565
2.66383326 7.76540674 0.68713734
2.66968480 9.74551593 4.81643337
4.58022368 7.76391452 2.09186124
4.58621423 9.69393736 3.44318347
2.72460264 13.66194329 4.69985404
4.63831328 13.59695525 3.32896948
2.67277885 11.59584380 0.71017345
2.63904987 5.79343334 4.78945120
4.59424133 11.59689231 2.08678778
4.55434976 5.77631688 3.40290224
2.66543446 7.77995994 6.11472683
2.67022812 9.70056548 10.17918733
4.58115130 7.78498491 7.51345144
4.58821568 9.75561906 8.80573488
2.66236892 13.58795483 10.29517559
4.57224525 13.65721869 8.93210383
2.67576057 11.73378751 6.10966539
2.63617805 5.77565055 10.21776266
4.59510918 11.74239158 7.50783156
4.55262051 5.79611716 8.83354654
4.63243261 16.66979652 8.03137699
2.79752202 15.03536159 5.61161093
0.85379295 14.93007501 2.30762025
2.55471807 4.49883448 5.86920404
0.63743137 4.47150599 2.34124621
2.76512572 14.90576211 0.49883474
0.85695643 15.10940173 8.04219670
2.55295272 4.46844304 0.44536760
0.63903702 4.50475726 7.74864404
6.45713573 15.08905795 5.60542817
4.70138503 14.91145645 2.28082697
6.38601143 4.50272838 5.87147076
4.47045606 4.46756321 2.33979272
6.60634832 14.91952234 0.48101081
4.52926345 15.04866874 8.04797621
6.38640141 4.47020954 0.44521296
4.46997505 4.50530988 7.74914906
0.09015798 15.02038089 1.65358153
7.14665220 4.42006164 6.52386807
1.39620234 4.38386088 1.68923309
2.00213691 15.02160972 1.14881047
0.13317479 15.73513058 8.01763231
7.14422499 4.38538019 1.09902063
1.40002324 4.42039974 7.09721992
7.20270149 15.72242569 5.61945061
3.92733254 15.01388244 1.63920103
3.31467636 4.41592334 6.52209943
5.22843765 4.38120948 1.68653612
5.84009924 15.02146663 1.13341321
3.31183473 4.38162812 1.09751728
5.23115652 4.42238355 7.09752770
3.51026449 18.35793059 6.93643075
3.60796174 17.31653928 6.85984264
6.19427753 17.02507955 7.81667332
3.00503478 17.21655727 4.20123420
4.30439001 17.24997038 9.48317763
1.06914544 16.98768060 5.83103705
3.22897554 20.09417000 7.23736639
4.43681543 20.14366044 6.12305168
--------------------------------------------------------------------------------------------------------
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 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. 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 2365
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088479E+04 (-0.1160695E+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 = 21715.46577259
-Hartree energ DENC = -35898.26258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68553290
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324447
eigenvalues EBANDS = -538.50078141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.47854141 eV
energy without entropy = 2088.47529693 energy(sigma->0) = 2088.47745992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229078E+04 (-0.2139996E+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 = 21715.46577259
-Hartree energ DENC = -35898.26258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68553290
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660432
eigenvalues EBANDS = -2767.58256371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.59988104 eV
energy without entropy = -140.60648536 energy(sigma->0) = -140.60208248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3213180E+03 (-0.3174270E+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 = 21715.46577259
-Hartree energ DENC = -35898.26258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68553290
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00334315
eigenvalues EBANDS = -3088.89064563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.91791043 eV
energy without entropy = -461.91456728 energy(sigma->0) = -461.91679605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1377043E+02 (-0.1359008E+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 = 21715.46577259
-Hartree energ DENC = -35898.26258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68553290
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02759345
eigenvalues EBANDS = -3102.63682902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.68834412 eV
energy without entropy = -475.66075067 energy(sigma->0) = -475.67914630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.4615313E+00 (-0.4612429E+00)
number of electron 325.9999931 magnetization
augmentation part 12.3599655 magnetization
Broyden mixing:
rms(total) = 0.43439E+01 rms(broyden)= 0.43409E+01
rms(prec ) = 0.45499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -35898.26258002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68553290
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02843600
eigenvalues EBANDS = -3103.09751773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.14987538 eV
energy without entropy = -476.12143938 energy(sigma->0) = -476.14039671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1894932E+02 (-0.2007328E+02)
number of electron 325.9999919 magnetization
augmentation part 7.8805544 magnetization
Broyden mixing:
rms(total) = 0.41056E+01 rms(broyden)= 0.41037E+01
rms(prec ) = 0.45036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36282.36504886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06338843
PAW double counting = 19963.25047759 -19294.88230080
entropy T*S EENTRO = 0.02321591
eigenvalues EBANDS = -2720.63793289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.20055382 eV
energy without entropy = -457.22376973 energy(sigma->0) = -457.20829246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6634590E+01 (-0.4253712E+01)
number of electron 325.9999956 magnetization
augmentation part 9.4276069 magnetization
Broyden mixing:
rms(total) = 0.20052E+01 rms(broyden)= 0.20027E+01
rms(prec ) = 0.21042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
1.1558 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36325.55525627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44103062
PAW double counting = 23597.57121866 -22927.14867777
entropy T*S EENTRO = -0.03070374
eigenvalues EBANDS = -2671.19122160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.56596332 eV
energy without entropy = -450.53525958 energy(sigma->0) = -450.55572874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4587765E+01 (-0.8071824E+00)
number of electron 325.9999953 magnetization
augmentation part 9.5248092 magnetization
Broyden mixing:
rms(total) = 0.11465E+01 rms(broyden)= 0.11464E+01
rms(prec ) = 0.12463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
0.4250 0.9386 2.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36370.67871158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03875151
PAW double counting = 29051.30534250 -28381.66472189
entropy T*S EENTRO = -0.02463630
eigenvalues EBANDS = -2625.30186900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97819797 eV
energy without entropy = -445.95356167 energy(sigma->0) = -445.96998587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.2797247E+00 (-0.1669827E+01)
number of electron 325.9999925 magnetization
augmentation part 8.9195049 magnetization
Broyden mixing:
rms(total) = 0.96440E+00 rms(broyden)= 0.95672E+00
rms(prec ) = 0.99906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.0079 0.9651 0.3989 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36407.77438003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49642955
PAW double counting = 34783.97077938 -34115.43381373
entropy T*S EENTRO = 0.03044371
eigenvalues EBANDS = -2593.89502838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25792272 eV
energy without entropy = -446.28836643 energy(sigma->0) = -446.26807062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4533815E+00 (-0.1547163E+00)
number of electron 325.9999928 magnetization
augmentation part 8.9017905 magnetization
Broyden mixing:
rms(total) = 0.85752E+00 rms(broyden)= 0.85720E+00
rms(prec ) = 0.89608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
1.8362 0.9637 0.4329 0.7617 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36407.97779385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64874323
PAW double counting = 34921.03921369 -34252.31016683
entropy T*S EENTRO = 0.02772567
eigenvalues EBANDS = -2593.57990987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80454118 eV
energy without entropy = -445.83226684 energy(sigma->0) = -445.81378307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8841517E+00 (-0.6923352E-01)
number of electron 325.9999929 magnetization
augmentation part 8.9467713 magnetization
Broyden mixing:
rms(total) = 0.61576E+00 rms(broyden)= 0.61567E+00
rms(prec ) = 0.65530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
1.9581 1.9581 1.0693 0.9022 0.4423 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36401.95420205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05133090
PAW double counting = 34189.56960941 -33520.27328235
entropy T*S EENTRO = 0.00333272
eigenvalues EBANDS = -2598.66482490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92038949 eV
energy without entropy = -444.92372221 energy(sigma->0) = -444.92150039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5294958E+00 (-0.1076971E+01)
number of electron 325.9999960 magnetization
augmentation part 9.7329720 magnetization
Broyden mixing:
rms(total) = 0.13667E+01 rms(broyden)= 0.13565E+01
rms(prec ) = 0.14906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.2841 1.1489 1.1489 0.8171 0.8171 0.4190 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36409.74560687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93257726
PAW double counting = 33857.43179275 -33187.52045123
entropy T*S EENTRO = -0.00532110
eigenvalues EBANDS = -2591.89052291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44988529 eV
energy without entropy = -445.44456420 energy(sigma->0) = -445.44811160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1142119E+01 (-0.6775938E-01)
number of electron 325.9999930 magnetization
augmentation part 9.0189788 magnetization
Broyden mixing:
rms(total) = 0.35154E+00 rms(broyden)= 0.32342E+00
rms(prec ) = 0.36350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
2.3391 1.1871 1.1871 0.7161 0.7161 0.5990 0.4417 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36409.63186876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97360457
PAW double counting = 34623.12847826 -33953.50118641
entropy T*S EENTRO = 0.01359237
eigenvalues EBANDS = -2591.63803309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30776627 eV
energy without entropy = -444.32135864 energy(sigma->0) = -444.31229706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8224104E-01 (-0.1412259E-01)
number of electron 325.9999934 magnetization
augmentation part 9.0902880 magnetization
Broyden mixing:
rms(total) = 0.14092E+00 rms(broyden)= 0.14078E+00
rms(prec ) = 0.15790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
2.3180 1.2164 1.2164 0.8278 0.8278 0.7563 0.5480 0.4215 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36412.59634876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93177997
PAW double counting = 34670.54133460 -34000.91540301
entropy T*S EENTRO = -0.02800198
eigenvalues EBANDS = -2588.67101492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39000730 eV
energy without entropy = -444.36200532 energy(sigma->0) = -444.38067331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1089244E-01 (-0.1185388E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1220697 magnetization
Broyden mixing:
rms(total) = 0.85817E-01 rms(broyden)= 0.85666E-01
rms(prec ) = 0.96031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
2.4289 1.2728 1.2728 1.3056 1.3056 0.7512 0.7512 0.4311 0.5893 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36415.09290081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99265275
PAW double counting = 34724.64271433 -34055.01047980
entropy T*S EENTRO = -0.02718624
eigenvalues EBANDS = -2586.23156189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37911486 eV
energy without entropy = -444.35192863 energy(sigma->0) = -444.37005278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3866156E-02 (-0.1756435E-02)
number of electron 325.9999936 magnetization
augmentation part 9.1299851 magnetization
Broyden mixing:
rms(total) = 0.41806E-01 rms(broyden)= 0.41488E-01
rms(prec ) = 0.48449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.5397 2.5397 1.2086 1.2086 1.0451 1.0451 0.7570 0.7570 0.4307 0.5709
0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36420.63792716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19273663
PAW double counting = 34876.56130506 -34206.96114194
entropy T*S EENTRO = -0.02258331
eigenvalues EBANDS = -2580.86301709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38298102 eV
energy without entropy = -444.36039771 energy(sigma->0) = -444.37545325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6600458E-02 (-0.5255922E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1535625 magnetization
Broyden mixing:
rms(total) = 0.24810E-01 rms(broyden)= 0.23583E-01
rms(prec ) = 0.25590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.5469 2.5469 1.2721 1.2184 1.0269 1.0269 0.7701 0.7701 0.4304 0.5837
0.5837 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36424.48913270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26495033
PAW double counting = 34932.08332372 -34262.49583927
entropy T*S EENTRO = -0.01906279
eigenvalues EBANDS = -2577.08146756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38958147 eV
energy without entropy = -444.37051868 energy(sigma->0) = -444.38322721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2469430E-02 (-0.1834777E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1502779 magnetization
Broyden mixing:
rms(total) = 0.12044E-01 rms(broyden)= 0.12042E-01
rms(prec ) = 0.12961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
2.5663 2.4205 1.4028 1.1707 1.0020 1.0020 0.7408 0.7408 0.5615 0.4306
0.5741 0.5741 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36425.25103554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28381718
PAW double counting = 34939.44751669 -34269.87070758
entropy T*S EENTRO = -0.01918880
eigenvalues EBANDS = -2576.33009964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39205090 eV
energy without entropy = -444.37286210 energy(sigma->0) = -444.38565464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3049407E-03 (-0.2042733E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1487704 magnetization
Broyden mixing:
rms(total) = 0.95593E-02 rms(broyden)= 0.95576E-02
rms(prec ) = 0.10479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.7208 2.7208 1.3471 1.3471 1.2079 1.2079 1.0849 1.0849 0.7739 0.7739
0.7141 0.6106 0.4305 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36425.60817594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29650275
PAW double counting = 34943.26862476 -34273.69542140
entropy T*S EENTRO = -0.01927403
eigenvalues EBANDS = -2575.98225877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39235584 eV
energy without entropy = -444.37308181 energy(sigma->0) = -444.38593117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2532586E-02 (-0.9320766E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1574122 magnetization
Broyden mixing:
rms(total) = 0.20133E-01 rms(broyden)= 0.20023E-01
rms(prec ) = 0.22776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.5428 2.5428 1.9361 1.9361 1.2076 1.2076 0.8272 0.8272 0.7453 0.7453
0.8869 0.7651 0.4305 0.6099 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36427.37659157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31676315
PAW double counting = 34924.77231709 -34255.19656109
entropy T*S EENTRO = -0.01880109
eigenvalues EBANDS = -2574.23966172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39488843 eV
energy without entropy = -444.37608734 energy(sigma->0) = -444.38862140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6110628E-04 (-0.3349743E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1533252 magnetization
Broyden mixing:
rms(total) = 0.10639E-01 rms(broyden)= 0.10608E-01
rms(prec ) = 0.11967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
3.0793 2.4245 1.8732 1.8732 1.1569 1.1569 0.9254 0.9254 0.9316 0.7756
0.7756 0.7855 0.7855 0.4305 0.5996 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36427.57865197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32433044
PAW double counting = 34918.10875328 -34248.53251670
entropy T*S EENTRO = -0.01880253
eigenvalues EBANDS = -2574.04558664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39482732 eV
energy without entropy = -444.37602479 energy(sigma->0) = -444.38855981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6546391E-03 (-0.1989778E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1516431 magnetization
Broyden mixing:
rms(total) = 0.72291E-02 rms(broyden)= 0.72169E-02
rms(prec ) = 0.82630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.8043 2.5006 1.9626 1.9626 1.2224 1.2224 1.0216 1.0216 1.0261 0.8135
0.8135 0.7583 0.7583 0.7807 0.4305 0.6030 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36427.96285278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33143169
PAW double counting = 34918.51759147 -34248.94368088
entropy T*S EENTRO = -0.01890865
eigenvalues EBANDS = -2573.66670960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39548196 eV
energy without entropy = -444.37657331 energy(sigma->0) = -444.38917908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5249111E-03 (-0.2194373E-04)
number of electron 325.9999937 magnetization
augmentation part 9.1499885 magnetization
Broyden mixing:
rms(total) = 0.33482E-02 rms(broyden)= 0.32677E-02
rms(prec ) = 0.36868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.7449 2.7449 1.3793 1.3793 1.5680 1.5680 1.5504 1.0498 1.0498 0.9073
0.9073 0.7681 0.7681 0.7678 0.7678 0.4305 0.6007 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.11212113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32630758
PAW double counting = 34911.66038176 -34242.08586291
entropy T*S EENTRO = -0.01912290
eigenvalues EBANDS = -2573.51323605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39600687 eV
energy without entropy = -444.37688397 energy(sigma->0) = -444.38963257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5099276E-03 (-0.6298537E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1479599 magnetization
Broyden mixing:
rms(total) = 0.52520E-02 rms(broyden)= 0.52102E-02
rms(prec ) = 0.56540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
3.0943 2.6424 2.1515 1.7979 1.7979 1.3009 1.3009 1.0185 1.0185 0.9346
0.9346 0.2921 0.4305 0.7467 0.7467 0.8041 0.8041 0.7108 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.33406985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32763217
PAW double counting = 34909.89717266 -34240.32209232
entropy T*S EENTRO = -0.01939278
eigenvalues EBANDS = -2573.29341348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39651680 eV
energy without entropy = -444.37712402 energy(sigma->0) = -444.39005254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3307703E-03 (-0.6753682E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1486157 magnetization
Broyden mixing:
rms(total) = 0.34478E-02 rms(broyden)= 0.34474E-02
rms(prec ) = 0.36941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
3.2660 2.8675 1.9998 1.6426 1.6426 1.4975 1.4975 1.0457 1.0457 0.9280
0.9280 0.7572 0.7572 0.8198 0.8198 0.8471 0.8471 0.2921 0.4305 0.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.57146321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32708229
PAW double counting = 34908.23355036 -34238.65599645
entropy T*S EENTRO = -0.01932126
eigenvalues EBANDS = -2573.05834610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39684757 eV
energy without entropy = -444.37752631 energy(sigma->0) = -444.39040715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1626383E-03 (-0.4819666E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1508454 magnetization
Broyden mixing:
rms(total) = 0.23886E-02 rms(broyden)= 0.23480E-02
rms(prec ) = 0.26171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
4.2716 2.6593 2.6593 1.8711 1.8711 1.3571 1.3571 1.0808 1.0808 1.0004
1.0004 0.2921 0.4305 0.7563 0.7563 0.8348 0.8348 0.8681 0.8681 0.6016
0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.71494850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32628915
PAW double counting = 34906.87453634 -34237.29493460
entropy T*S EENTRO = -0.01911409
eigenvalues EBANDS = -2572.91648530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39701021 eV
energy without entropy = -444.37789612 energy(sigma->0) = -444.39063885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1525867E-03 (-0.1699519E-05)
number of electron 325.9999937 magnetization
augmentation part 9.1493321 magnetization
Broyden mixing:
rms(total) = 0.10851E-02 rms(broyden)= 0.10609E-02
rms(prec ) = 0.11683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
5.3228 2.5306 2.5306 1.5371 1.5371 1.7712 1.6182 1.6182 1.0514 1.0514
0.9903 0.9903 0.2921 0.7573 0.7573 0.8649 0.8649 0.4305 0.8054 0.8054
0.6016 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.87863886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33009011
PAW double counting = 34909.63925216 -34240.06077401
entropy T*S EENTRO = -0.01925786
eigenvalues EBANDS = -2572.75548114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39716280 eV
energy without entropy = -444.37790494 energy(sigma->0) = -444.39074351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5415134E-04 (-0.8668396E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1490655 magnetization
Broyden mixing:
rms(total) = 0.80929E-03 rms(broyden)= 0.80833E-03
rms(prec ) = 0.90254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
6.3277 2.5503 2.5503 2.5374 1.7016 1.7016 1.3845 1.3845 1.0765 1.0765
0.9696 0.9696 0.2921 0.4305 0.9596 0.9596 0.7560 0.7560 0.8094 0.8094
0.6015 0.7697 0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36428.96045129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33100356
PAW double counting = 34911.22525046 -34241.64732224
entropy T*S EENTRO = -0.01926210
eigenvalues EBANDS = -2572.67408213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39721695 eV
energy without entropy = -444.37795485 energy(sigma->0) = -444.39079625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2171657E-04 (-0.2518329E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1495134 magnetization
Broyden mixing:
rms(total) = 0.49362E-03 rms(broyden)= 0.48123E-03
rms(prec ) = 0.53370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
6.5539 2.5520 2.4479 2.4479 1.7088 1.7088 1.4009 1.4009 1.0983 1.0983
1.0953 1.0953 0.2921 0.9626 0.9626 0.4305 0.7568 0.7568 0.8402 0.8402
0.7946 0.7946 0.6016 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36429.00001364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33082321
PAW double counting = 34911.38586420 -34241.80778702
entropy T*S EENTRO = -0.01920565
eigenvalues EBANDS = -2572.63456656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39723867 eV
energy without entropy = -444.37803302 energy(sigma->0) = -444.39083678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1008180E-04 (-0.2222421E-06)
number of electron 325.9999937 magnetization
augmentation part 9.1495260 magnetization
Broyden mixing:
rms(total) = 0.41484E-03 rms(broyden)= 0.41460E-03
rms(prec ) = 0.45720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
6.8295 2.6040 2.5632 2.5632 1.6987 1.6987 1.3603 1.3603 1.4440 1.4440
1.0878 1.0878 0.9403 0.9403 0.2921 0.4305 0.7581 0.7581 0.8743 0.8743
0.8414 0.8414 0.8882 0.6016 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36429.00773907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33069994
PAW double counting = 34911.24484340 -34241.66674355
entropy T*S EENTRO = -0.01920705
eigenvalues EBANDS = -2572.62674921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39724875 eV
energy without entropy = -444.37804170 energy(sigma->0) = -444.39084640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1053974E-04 (-0.7653841E-07)
number of electron 325.9999937 magnetization
augmentation part 9.1494543 magnetization
Broyden mixing:
rms(total) = 0.17498E-03 rms(broyden)= 0.17383E-03
rms(prec ) = 0.19692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
7.1485 2.7224 2.3205 2.3205 2.2548 1.7754 1.7754 1.4119 1.4119 1.0948
1.0948 1.1186 1.1186 0.9450 0.9450 0.2921 0.4305 0.7575 0.7575 0.8712
0.8712 0.6016 0.9338 0.7818 0.8164 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36429.00846989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33033947
PAW double counting = 34910.97191685 -34241.39396564
entropy T*S EENTRO = -0.01921708
eigenvalues EBANDS = -2572.62550980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39725929 eV
energy without entropy = -444.37804221 energy(sigma->0) = -444.39085359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7698065E-05 (-0.9211784E-07)
number of electron 325.9999937 magnetization
augmentation part 9.1494543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21715.46577259
-Hartree energ DENC = -36429.01294567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33020422
PAW double counting = 34910.81034940 -34241.23247618
entropy T*S EENTRO = -0.01922137
eigenvalues EBANDS = -2572.62082419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39726699 eV
energy without entropy = -444.37804562 energy(sigma->0) = -444.39085986
--------------------------------------------------------------------------------------------------------
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 -89.5966 2 -89.6481 3 -89.5983 4 -89.6135 5 -89.7334
6 -89.7600 7 -89.4817 8 -89.9429 9 -89.4875 10 -89.9346
11 -90.5580 12 -89.5744 13 -89.6137 14 -89.5760 15 -89.6521
16 -89.7393 17 -89.7502 18 -89.5833 19 -89.9331 20 -89.5882
21 -89.9428 22 -89.5958 23 -89.6563 24 -89.5963 25 -89.6110
26 -89.8834 27 -89.7079 28 -89.4595 29 -89.9445 30 -89.4622
31 -89.9350 32 -89.5774 33 -89.6127 34 -89.5786 35 -89.6591
36 -89.6961 37 -89.8709 38 -89.6133 39 -89.9336 40 -89.6147
41 -89.9430 42 -90.5255 43 -76.5833 44 -76.6027 45 -76.7367
46 -76.7417 47 -76.5323 48 -76.3514 49 -76.7413 50 -76.7386
51 -76.3295 52 -76.5440 53 -76.7351 54 -76.7388 55 -76.5690
56 -76.5726 57 -76.7401 58 -76.7359 59 -39.8223 60 -40.0429
61 -40.0758 62 -39.7631 63 -40.5031 64 -40.0719 65 -40.0482
66 -40.2229 67 -39.7291 68 -40.0474 69 -40.0720 70 -39.7387
71 -40.0747 72 -40.0436 73 -38.5425 74 -68.4253 75 -80.8960
76 -80.6361 77 -80.6078 78 -81.0065 79 -79.8577 80 -79.6231
E-fermi : -0.5642 XC(G=0): -5.5674 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2797 2.00000
2 -25.2009 2.00000
3 -24.6927 2.00000
4 -24.6248 2.00000
5 -23.9510 2.00000
6 -21.4786 2.00000
7 -21.4353 2.00000
8 -21.3708 2.00000
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14 -20.8008 2.00000
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17 -20.6955 2.00000
18 -20.6189 2.00000
19 -20.5943 2.00000
20 -20.5058 2.00000
21 -20.4449 2.00000
22 -20.2287 2.00000
23 -16.4626 2.00000
24 -12.1237 2.00000
25 -11.4539 2.00000
26 -11.1335 2.00000
27 -11.0487 2.00000
28 -10.7499 2.00000
29 -10.7350 2.00000
30 -10.4980 2.00000
31 -10.4345 2.00000
32 -10.2338 2.00000
33 -10.2131 2.00000
34 -10.1009 2.00000
35 -10.0870 2.00000
36 -9.9968 2.00000
37 -9.9946 2.00000
38 -9.8561 2.00000
39 -9.8189 2.00000
40 -9.8053 2.00000
41 -9.5251 2.00000
42 -9.4846 2.00000
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48 -8.9222 2.00000
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50 -8.6932 2.00000
51 -8.6355 2.00000
52 -8.5057 2.00000
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54 -8.2612 2.00000
55 -8.1616 2.00000
56 -8.0518 2.00000
57 -7.9340 2.00000
58 -7.7827 2.00000
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60 -7.5695 2.00000
61 -7.4723 2.00000
62 -7.4412 2.00000
63 -7.3887 2.00000
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65 -7.1364 2.00000
66 -7.0557 2.00000
67 -6.9691 2.00000
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70 -6.7953 2.00000
71 -6.7424 2.00000
72 -6.6823 2.00000
73 -6.6032 2.00000
74 -6.5944 2.00000
75 -6.5341 2.00000
76 -6.4557 2.00000
77 -6.3813 2.00000
78 -6.3561 2.00000
79 -6.1824 2.00000
80 -6.1071 2.00000
81 -6.0479 2.00000
82 -5.9274 2.00000
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84 -5.7759 2.00000
85 -5.6403 2.00000
86 -5.5903 2.00000
87 -5.5360 2.00000
88 -5.5083 2.00000
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90 -5.4492 2.00000
91 -5.3372 2.00000
92 -5.2457 2.00000
93 -5.2206 2.00000
94 -5.1751 2.00000
95 -5.0727 2.00000
96 -4.9535 2.00000
97 -4.9249 2.00000
98 -4.8482 2.00000
99 -4.7740 2.00000
100 -4.7645 2.00000
101 -4.7620 2.00000
102 -4.7512 2.00000
103 -4.5955 2.00000
104 -4.5688 2.00000
105 -4.5201 2.00000
106 -4.4711 2.00000
107 -4.4584 2.00000
108 -4.4284 2.00000
109 -4.4208 2.00000
110 -4.3938 2.00000
111 -4.3509 2.00000
112 -4.3243 2.00000
113 -4.2792 2.00000
114 -4.2122 2.00000
115 -4.1900 2.00000
116 -4.1689 2.00000
117 -4.1542 2.00000
118 -4.1042 2.00000
119 -4.0548 2.00000
120 -3.9838 2.00000
121 -3.9520 2.00000
122 -3.9244 2.00000
123 -3.8605 2.00000
124 -3.8576 2.00000
125 -3.7785 2.00000
126 -3.5535 2.00000
127 -3.5032 2.00000
128 -3.4848 2.00000
129 -3.4776 2.00000
130 -3.3877 2.00000
131 -3.3267 2.00000
132 -3.2954 2.00000
133 -3.2438 2.00000
134 -3.2280 2.00000
135 -3.2136 2.00000
136 -2.9580 2.00000
137 -2.9194 2.00000
138 -2.4971 2.00000
139 -2.4346 2.00000
140 -2.4069 2.00000
141 -2.3252 2.00000
142 -2.2381 2.00000
143 -2.2259 2.00000
144 -2.1498 2.00000
145 -2.1011 2.00000
146 -2.0927 2.00000
147 -2.0753 2.00000
148 -2.0551 2.00000
149 -2.0141 2.00000
150 -2.0043 2.00000
151 -1.9801 2.00000
152 -1.9302 2.00000
153 -1.8682 2.00000
154 -1.8495 2.00000
155 -1.7239 2.00000
156 -1.7083 2.00000
157 -1.5629 2.00000
158 -1.5523 2.00000
159 -1.4215 2.00000
160 -1.2101 2.00005
161 -1.0069 2.00757
162 -0.7501 2.03225
163 -0.4924 0.43333
164 -0.4322 0.10968
165 0.5432 -0.00000
166 0.8666 -0.00000
167 0.8715 -0.00000
168 0.9332 -0.00000
169 0.9370 -0.00000
170 0.9425 -0.00000
171 1.1180 -0.00000
172 1.1440 -0.00000
173 1.1718 -0.00000
174 1.2311 -0.00000
175 1.2780 -0.00000
176 1.4404 -0.00000
177 1.4560 -0.00000
178 1.6067 -0.00000
179 1.7658 -0.00000
180 1.8013 -0.00000
181 1.9290 -0.00000
182 1.9335 -0.00000
183 2.3008 -0.00000
184 2.3056 -0.00000
185 2.3798 -0.00000
186 2.4562 -0.00000
187 2.4609 -0.00000
188 2.5017 -0.00000
189 2.6280 -0.00000
190 2.6758 -0.00000
191 2.6875 -0.00000
192 2.7179 -0.00000
193 2.7498 -0.00000
194 2.7594 -0.00000
195 2.7782 -0.00000
196 3.0429 -0.00000
197 3.0518 -0.00000
198 3.1165 -0.00000
199 3.2156 -0.00000
200 3.3922 -0.00000
201 3.3982 -0.00000
202 3.4057 -0.00000
203 3.4349 -0.00000
204 3.4428 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2777 2.00000
2 -25.2015 2.00000
3 -24.6922 2.00000
4 -24.6243 2.00000
5 -23.9502 2.00000
6 -21.3213 2.00000
7 -21.3194 2.00000
8 -21.2882 2.00000
9 -21.2863 2.00000
10 -21.2107 2.00000
11 -21.1856 2.00000
12 -20.8759 2.00000
13 -20.7452 2.00000
14 -20.7183 2.00000
15 -20.6268 2.00000
16 -20.6246 2.00000
17 -20.6144 2.00000
18 -20.5931 2.00000
19 -20.5869 2.00000
20 -20.5845 2.00000
21 -20.4066 2.00000
22 -20.3665 2.00000
23 -16.4622 2.00000
24 -11.5989 2.00000
25 -11.5883 2.00000
26 -11.0037 2.00000
27 -10.9572 2.00000
28 -10.7950 2.00000
29 -10.7038 2.00000
30 -10.5981 2.00000
31 -10.5822 2.00000
32 -10.5573 2.00000
33 -10.4168 2.00000
34 -10.3575 2.00000
35 -10.2832 2.00000
36 -10.1452 2.00000
37 -10.0774 2.00000
38 -10.0469 2.00000
39 -10.0124 2.00000
40 -9.6157 2.00000
41 -9.5815 2.00000
42 -9.4489 2.00000
43 -9.3885 2.00000
44 -9.3230 2.00000
45 -9.2593 2.00000
46 -9.1578 2.00000
47 -9.1543 2.00000
48 -9.1379 2.00000
49 -9.0819 2.00000
50 -8.5921 2.00000
51 -8.4739 2.00000
52 -8.4222 2.00000
53 -8.2220 2.00000
54 -8.2194 2.00000
55 -8.1375 2.00000
56 -8.0668 2.00000
57 -7.9940 2.00000
58 -7.8361 2.00000
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60 -7.3513 2.00000
61 -7.3284 2.00000
62 -7.2881 2.00000
63 -7.2796 2.00000
64 -7.1916 2.00000
65 -7.1601 2.00000
66 -7.1433 2.00000
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68 -6.9058 2.00000
69 -6.8787 2.00000
70 -6.6392 2.00000
71 -6.5320 2.00000
72 -6.4382 2.00000
73 -6.4170 2.00000
74 -6.3749 2.00000
75 -6.3087 2.00000
76 -6.1689 2.00000
77 -5.9736 2.00000
78 -5.8559 2.00000
79 -5.8241 2.00000
80 -5.7981 2.00000
81 -5.7641 2.00000
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83 -5.6706 2.00000
84 -5.6515 2.00000
85 -5.6161 2.00000
86 -5.5293 2.00000
87 -5.4473 2.00000
88 -5.4260 2.00000
89 -5.2715 2.00000
90 -5.2302 2.00000
91 -5.2180 2.00000
92 -5.1960 2.00000
93 -5.1384 2.00000
94 -5.1276 2.00000
95 -5.1142 2.00000
96 -4.9885 2.00000
97 -4.9662 2.00000
98 -4.9498 2.00000
99 -4.9115 2.00000
100 -4.8608 2.00000
101 -4.7944 2.00000
102 -4.7709 2.00000
103 -4.7478 2.00000
104 -4.7052 2.00000
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106 -4.6530 2.00000
107 -4.5823 2.00000
108 -4.5267 2.00000
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110 -4.3924 2.00000
111 -4.3682 2.00000
112 -4.3380 2.00000
113 -4.3207 2.00000
114 -4.2638 2.00000
115 -4.2281 2.00000
116 -4.1489 2.00000
117 -4.1318 2.00000
118 -4.1061 2.00000
119 -4.0912 2.00000
120 -4.0426 2.00000
121 -3.9980 2.00000
122 -3.9668 2.00000
123 -3.8723 2.00000
124 -3.8305 2.00000
125 -3.7458 2.00000
126 -3.7150 2.00000
127 -3.6692 2.00000
128 -3.6622 2.00000
129 -3.5976 2.00000
130 -3.5843 2.00000
131 -3.4615 2.00000
132 -3.4185 2.00000
133 -3.2484 2.00000
134 -3.2147 2.00000
135 -3.1286 2.00000
136 -3.1055 2.00000
137 -3.0284 2.00000
138 -3.0270 2.00000
139 -2.8720 2.00000
140 -2.8528 2.00000
141 -2.8433 2.00000
142 -2.8011 2.00000
143 -2.6850 2.00000
144 -2.6412 2.00000
145 -2.5043 2.00000
146 -2.4670 2.00000
147 -2.4124 2.00000
148 -2.2371 2.00000
149 -2.1293 2.00000
150 -2.0959 2.00000
151 -2.0922 2.00000
152 -1.9943 2.00000
153 -1.9792 2.00000
154 -1.9445 2.00000
155 -1.9342 2.00000
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158 -1.7087 2.00000
159 -1.6873 2.00000
160 -1.6250 2.00000
161 -1.6168 2.00000
162 -1.4803 2.00000
163 -1.4680 2.00000
164 -0.4910 0.42385
165 0.6071 -0.00000
166 0.6128 -0.00000
167 1.0819 -0.00000
168 1.0838 -0.00000
169 1.7810 -0.00000
170 1.7872 -0.00000
171 1.8419 -0.00000
172 1.8505 -0.00000
173 1.8687 -0.00000
174 1.8760 -0.00000
175 2.0243 -0.00000
176 2.0282 -0.00000
177 2.2238 -0.00000
178 2.2331 -0.00000
179 2.4251 -0.00000
180 2.4296 -0.00000
181 2.4906 -0.00000
182 2.4967 -0.00000
183 2.5971 -0.00000
184 2.6080 -0.00000
185 2.6198 -0.00000
186 2.6293 -0.00000
187 2.6328 -0.00000
188 2.6465 -0.00000
189 2.8356 -0.00000
190 2.8391 -0.00000
191 2.8687 -0.00000
192 2.8730 -0.00000
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194 3.0656 -0.00000
195 3.5731 -0.00000
196 3.5763 -0.00000
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199 3.7268 -0.00000
200 3.7293 -0.00000
201 3.7423 -0.00000
202 3.7502 -0.00000
203 3.8534 -0.00000
204 3.8625 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2791 2.00000
2 -25.2002 2.00000
3 -24.6924 2.00000
4 -24.6246 2.00000
5 -23.9508 2.00000
6 -21.4620 2.00000
7 -21.4528 2.00000
8 -21.3703 2.00000
9 -20.9458 2.00000
10 -20.9458 2.00000
11 -20.9426 2.00000
12 -20.9422 2.00000
13 -20.8755 2.00000
14 -20.8008 2.00000
15 -20.7725 2.00000
16 -20.7657 2.00000
17 -20.6952 2.00000
18 -20.6184 2.00000
19 -20.5891 2.00000
20 -20.4835 2.00000
21 -20.4654 2.00000
22 -20.2299 2.00000
23 -16.4626 2.00000
24 -11.8750 2.00000
25 -11.8437 2.00000
26 -11.2423 2.00000
27 -11.2108 2.00000
28 -10.6498 2.00000
29 -10.5809 2.00000
30 -10.3174 2.00000
31 -10.2074 2.00000
32 -10.1012 2.00000
33 -10.0967 2.00000
34 -10.0384 2.00000
35 -9.9895 2.00000
36 -9.9364 2.00000
37 -9.9174 2.00000
38 -9.8937 2.00000
39 -9.8568 2.00000
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41 -9.8165 2.00000
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52 -8.5452 2.00000
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54 -8.2254 2.00000
55 -8.1049 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27728.41856-33111.41774 27098.39944 44.46131 -41.23357 -155.94590
Hartree 32137.52944-26840.29082 31131.80011 40.99787 -44.71095 -98.54940
E(xc) -1327.81554 -1329.50601 -1327.32806 0.03140 0.04869 -0.20017
Local -64107.32835 55672.50150-62463.39590 -96.12344 87.26860 229.82849
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augment -27.49522 -17.20522 -24.97424 0.47600 0.09187 5.45991
Kinetic 4551.08888 4556.48867 4513.11442 10.64574 -1.84233 18.38960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3327962 -17.8884834 -20.0255028 -0.8427789 -0.2431485 -1.1358712
in kB -2.5387815 -13.6266809 -15.2545709 -0.6419929 -0.1852202 -0.8652580
external PRESSURE = -10.4733444 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.619E+03 -.502E+02 -.500E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.650E+01 0.330E-04 -.736E-04 -.272E-03
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0.262E+02 0.619E+03 0.503E+02 -.500E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.646E+01 0.423E-04 -.182E-03 0.905E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.611E+01 0.341E-04 0.354E-03 0.282E-03
0.346E+02 -.338E+03 0.545E+02 -.660E+02 0.341E+03 -.377E+02 0.314E+02 -.324E+01 -.168E+02 0.174E-04 -.538E-03 -.552E-05
-.464E+02 -.440E+03 -.195E+02 0.686E+02 0.461E+03 0.257E+02 -.222E+02 -.210E+02 -.623E+01 -.185E-03 -.520E-03 0.119E-03
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 0.373E-04 0.461E-03 -.973E-04
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 0.426E-04 -.702E-04 -.270E-03
-.475E+02 -.450E+03 0.738E+01 0.701E+02 0.471E+03 -.138E+02 -.227E+02 -.209E+02 0.646E+01 -.145E-03 -.593E-03 -.182E-03
0.723E+01 -.204E+03 -.141E+02 -.105E+02 0.198E+03 -.314E+01 0.332E+01 0.610E+01 0.173E+02 -.146E-03 -.315E-03 -.174E-03
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 0.342E-04 -.174E-03 0.937E-04
0.259E+02 0.615E+03 -.505E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 0.449E-04 0.352E-03 0.276E-03
0.403E+02 -.853E+02 0.316E+02 -.454E+02 0.861E+02 -.361E+02 0.513E+01 -.852E+00 0.453E+01 -.494E-04 -.879E-04 -.382E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.807E+00 -.466E+01 0.192E-04 0.593E-04 0.233E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.593E-05 -.342E-04 -.221E-04
0.421E+02 -.851E+02 -.289E+02 -.472E+02 0.861E+02 0.334E+02 0.512E+01 -.103E+01 -.450E+01 -.941E-05 -.706E-04 0.111E-04
0.464E+02 -.119E+03 -.165E+02 -.537E+02 0.125E+03 0.161E+02 0.650E+01 -.594E+01 0.374E+00 -.561E-04 -.405E-04 -.415E-05
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.828E+00 -.471E+01 -.689E-05 -.384E-04 -.129E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.353E+02 -.527E+01 0.820E+00 0.466E+01 0.446E-05 0.541E-04 0.272E-04
-.431E+02 -.115E+03 0.172E+02 0.492E+02 0.121E+03 -.169E+02 -.605E+01 -.545E+01 -.269E+00 0.880E-04 -.132E-04 0.151E-04
0.380E+02 -.818E+02 0.301E+02 -.432E+02 0.828E+02 -.345E+02 0.516E+01 -.937E+00 0.440E+01 -.642E-04 -.538E-04 -.401E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.810E+00 -.467E+01 0.280E-04 0.562E-04 0.271E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.471E+01 0.943E-05 -.353E-04 -.360E-04
0.349E+02 -.844E+02 -.330E+02 -.400E+02 0.854E+02 0.375E+02 0.507E+01 -.924E+00 -.444E+01 -.555E-04 -.703E-04 0.112E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.843E-05 -.414E-04 -.223E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.257E-04 0.524E-04 0.787E-05
0.107E+02 -.140E+03 -.816E+01 -.112E+02 0.146E+03 0.863E+01 0.593E+00 -.654E+01 -.470E+00 0.272E-04 0.868E-04 0.954E-05
0.530E+01 -.488E+03 -.438E+01 -.428E+01 0.486E+03 0.358E+01 -.117E+01 0.332E+01 0.851E+00 0.802E-04 -.548E-03 0.217E-04
-.206E+03 -.745E+03 -.531E+02 0.247E+03 0.758E+03 0.464E+02 -.412E+02 -.130E+02 0.674E+01 -.419E-03 -.408E-03 -.512E-04
-.524E+02 -.772E+03 0.324E+03 0.639E+02 0.790E+03 -.367E+03 -.116E+02 -.179E+02 0.433E+02 0.259E-03 -.214E-03 0.113E-03
0.511E+02 -.778E+03 -.324E+03 -.612E+02 0.796E+03 0.367E+03 0.102E+02 -.181E+02 -.432E+02 -.116E-03 -.799E-04 -.729E-04
0.200E+03 -.745E+03 0.566E+02 -.241E+03 0.757E+03 -.508E+02 0.409E+02 -.125E+02 -.597E+01 0.452E-03 -.602E-03 0.146E-03
0.192E+03 -.700E+03 -.189E+03 -.203E+03 0.705E+03 0.199E+03 0.114E+02 -.581E+01 -.107E+02 0.732E-03 0.961E-03 -.738E-05
-.203E+03 -.680E+03 0.205E+03 0.214E+03 0.682E+03 -.216E+03 -.116E+02 -.279E+01 0.107E+02 -.431E-03 0.794E-03 0.302E-03
-----------------------------------------------------------------------------------------------
-.728E+02 -.785E+00 -.158E+00 0.000E+00 0.182E-11 -.284E-13 0.727E+02 0.741E+00 0.145E+00 0.657E-03 -.261E-02 0.369E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49698 7.76654 0.68694 -0.000565 -0.000339 0.007013
6.49874 9.75101 4.82027 -0.001438 0.004438 -0.010185
0.74862 7.76728 2.09413 -0.001488 -0.001796 -0.005828
0.75073 9.69781 3.44685 0.001056 -0.001515 0.006993
6.54111 13.69503 4.71331 -0.013044 -0.043863 -0.029422
0.79178 13.60317 3.34515 0.012995 0.010437 0.038726
6.50721 11.59780 0.70474 0.010927 0.013352 -0.006572
6.46942 5.79589 4.78995 0.001328 0.002760 -0.009044
0.75951 11.60266 2.09263 0.002459 0.011421 -0.000179
0.72239 5.77942 3.40531 0.000061 0.004535 0.007907
2.64466 16.65336 5.64531 0.017445 -0.115688 0.169577
6.49613 7.78310 6.11453 -0.000480 -0.003266 0.005211
6.50637 9.70081 10.17635 0.001131 -0.005601 -0.007984
0.74943 7.78484 7.51201 0.000987 -0.002787 -0.013103
0.75804 9.75721 8.79924 -0.000017 0.005638 0.025821
6.50522 13.59302 10.28500 0.047863 0.015040 -0.051979
0.75080 13.69653 8.91455 0.034021 0.042314 -0.064365
6.51147 11.74766 6.09986 0.000910 0.012696 0.015978
6.46894 5.77681 10.21686 0.002312 0.004591 -0.007688
0.75562 11.74988 7.51294 0.005192 0.057333 0.006502
0.72169 5.79653 8.83199 0.000887 -0.001910 0.013188
2.66383 7.76541 0.68714 -0.000887 -0.001677 0.006748
2.66968 9.74552 4.81643 -0.000189 0.019250 -0.006324
4.58022 7.76391 2.09186 0.003179 -0.002415 -0.006806
4.58621 9.69394 3.44318 -0.003107 -0.004419 0.009400
2.72460 13.66194 4.69985 0.006389 -0.141936 -0.083447
4.63831 13.59696 3.32897 -0.017809 0.009382 0.038214
2.67278 11.59584 0.71017 -0.009403 -0.002164 0.001321
2.63905 5.79343 4.78945 0.001694 0.005007 -0.008282
4.59424 11.59689 2.08679 0.004306 0.006617 -0.013637
4.55435 5.77632 3.40290 0.001665 0.005552 0.005770
2.66543 7.77996 6.11473 0.006028 0.001602 0.005387
2.67023 9.70057 10.17919 0.001028 -0.004756 -0.010646
4.58115 7.78498 7.51345 -0.000735 0.000057 -0.006050
4.58822 9.75562 8.80573 0.000841 0.006320 0.012391
2.66237 13.58795 10.29518 -0.021489 0.010547 -0.027156
4.57225 13.65722 8.93210 -0.003721 -0.113359 0.050098
2.67576 11.73379 6.10967 -0.005439 0.046149 -0.000602
2.63618 5.77565 10.21776 0.003236 0.004074 -0.006756
4.59511 11.74239 7.50783 -0.004042 0.006037 -0.000914
4.55262 5.79612 8.83355 0.000533 0.002097 0.008958
4.63243 16.66980 8.03138 0.032075 -0.012333 -0.026053
2.79752 15.03536 5.61161 -0.108900 -0.070896 0.032179
0.85379 14.93008 2.30762 0.007809 0.008075 0.001133
2.55472 4.49883 5.86920 0.000193 -0.003177 0.004239
0.63743 4.47151 2.34125 0.001779 -0.002885 -0.003735
2.76513 14.90576 0.49883 0.010622 0.011083 0.008337
0.85696 15.10940 8.04220 0.761954 -0.837095 0.113932
2.55295 4.46844 0.44537 0.000469 -0.002350 0.001924
0.63904 4.50476 7.74864 -0.000258 -0.003916 -0.005432
6.45714 15.08906 5.60543 -0.017373 -0.010714 0.010551
4.70139 14.91146 2.28083 0.013488 0.005784 -0.005992
6.38601 4.50273 5.87147 0.000094 -0.003774 0.003250
4.47046 4.46756 2.33979 0.000343 -0.001898 -0.002051
6.60635 14.91952 0.48101 -0.006583 0.017457 0.006858
4.52926 15.04867 8.04798 0.036248 -0.063498 0.012125
6.38640 4.47021 0.44521 0.000771 -0.002802 0.001251
4.46998 4.50531 7.74915 0.000758 -0.003969 -0.004137
0.09016 15.02038 1.65358 -0.010281 -0.001923 -0.001133
7.14665 4.42006 6.52387 0.003046 -0.002528 -0.000779
1.39620 4.38386 1.68923 0.001927 -0.001974 -0.002258
2.00214 15.02161 1.14881 -0.004226 0.003928 0.008184
0.13317 15.73513 8.01763 -0.818008 0.691443 -0.010716
7.14422 4.38538 1.09902 0.002173 -0.000863 -0.001274
1.40002 4.42040 7.09722 0.004041 -0.003020 -0.002274
7.20270 15.72243 5.61945 0.012454 0.035152 -0.007410
3.92733 15.01388 1.63920 -0.008481 0.000874 0.009323
3.31468 4.41592 6.52210 0.004250 -0.000516 -0.000152
5.22844 4.38121 1.68654 0.001975 0.000289 0.000778
5.84010 15.02147 1.13341 -0.014687 0.017999 0.019523
3.31183 4.38163 1.09752 0.001753 -0.000418 -0.000020
5.23116 4.42238 7.09753 0.003281 -0.003117 -0.001069
3.51026 18.35793 6.93643 0.040068 -0.175865 -0.004826
3.60796 17.31654 6.85984 -0.151006 0.426664 0.051443
6.19428 17.02508 7.81667 -0.061889 -0.009695 0.032205
3.00503 17.21656 4.20123 -0.044106 0.127453 -0.141415
4.30439 17.24997 9.48318 0.023656 -0.000020 -0.025610
1.06915 16.98768 5.83104 0.163490 -0.025321 -0.097765
3.22898 20.09417 7.23737 0.135822 -0.022440 -0.135331
4.43682 20.14366 6.12305 -0.103361 0.061055 0.103963
-----------------------------------------------------------------------------------
total drift: -0.029615 -0.046835 -0.012965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3972669852 eV
energy without entropy= -444.3780456163 energy(sigma->0) = -444.39085986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.927 0.151 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.486 2.070
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 1.709
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.151 1.789
17 0.704 0.920 0.160 1.784
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.725 0.917 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.166 1.788
27 0.709 0.928 0.152 1.790
28 0.725 0.941 0.059 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 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.152 1.791
37 0.704 0.920 0.167 1.791
38 0.724 0.919 0.056 1.699
39 0.706 0.918 0.149 1.772
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.977 0.005 4.219
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.951 0.010 4.206
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.235 2.979 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.154 0.006 0.000 0.161
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 0.137 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 0.143 0.004 0.000 0.148
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.230
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.472 3.752 0.005 5.229
79 1.503 3.555 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.83 110.40 5.01 177.24
total amount of memory used by VASP MPI-rank0 810240. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9225. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 833.205
User time (sec): 831.274
System time (sec): 1.932
Elapsed time (sec): 833.224
Maximum memory used (kb): 1596364.
Average memory used (kb): N/A
Minor page faults: 185013
Major page faults: 0
Voluntary context switches: 9052