iterations/neb0_image08_iter12_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 10:40:00
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.658 0.521- 76 1.63 78 1.70 43 1.70 74 1.74 80 1.83
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.823- 48 1.65 16 2.37 20 2.37 36 2.38
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 17 2.37 18 2.38 38 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37
27 0.607 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 17 2.38 37 2.38
37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.661 0.744- 75 1.59 77 1.59 56 1.64 74 1.70
43 0.332 0.591 0.527- 26 1.66 11 1.70
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.02 36 1.67
48 0.111 0.603 0.778- 63 0.98 17 1.65
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.538- 66 0.99 5 1.65
52 0.617 0.591 0.209- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.595 0.597 0.743- 37 1.64 42 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.095 0.627 0.707- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.99
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.752 0.647- 79 0.93
74 0.452 0.688 0.643- 42 1.70 11 1.74
75 0.793 0.680 0.721- 42 1.59
76 0.280 0.682 0.388- 11 1.63
77 0.542 0.680 0.878- 42 1.59
78 0.140 0.664 0.582- 11 1.70
79 0.436 0.788 0.662- 73 0.93
80 0.562 0.676 0.467- 11 1.83
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)
0.849359340 0.307889280 0.062517650
0.849986990 0.385337890 0.444316910
0.099281520 0.307602860 0.192386410
0.099517620 0.383579340 0.317621170
0.859904230 0.542632960 0.438195620
0.102913170 0.537626730 0.305471240
0.847098780 0.459130620 0.066580480
0.845728690 0.229968970 0.442178300
0.099284570 0.458632350 0.191997640
0.095468360 0.229188180 0.313729930
0.342659820 0.658060110 0.520836070
0.849965290 0.308225250 0.565071620
0.849336090 0.384617960 0.938961800
0.099598120 0.309463830 0.694592400
0.100579910 0.388052090 0.813060810
0.852222600 0.537486280 0.950323670
0.103190310 0.541029600 0.822588040
0.851278340 0.464405570 0.560382880
0.845717560 0.229204350 0.942493320
0.100975520 0.466249680 0.690494570
0.095882300 0.230381050 0.814986640
0.349417320 0.307921790 0.062666880
0.350112570 0.384679440 0.443427920
0.599456830 0.308127600 0.192369020
0.600494060 0.384185270 0.317837950
0.349948370 0.539480660 0.434050860
0.606667580 0.542029760 0.313259830
0.353829000 0.458894410 0.068767310
0.345338270 0.229599510 0.442042020
0.601838540 0.461418440 0.199759080
0.595610760 0.229657040 0.313968130
0.348889420 0.307799470 0.564870640
0.351287540 0.384754380 0.939565990
0.599326990 0.308639210 0.693402130
0.600202070 0.386758340 0.812037670
0.353399710 0.537074860 0.952857280
0.600715870 0.541193930 0.819865000
0.351365140 0.463113170 0.561011160
0.345880600 0.229235290 0.942655350
0.601326520 0.464916500 0.690687010
0.595694350 0.229960910 0.814722410
0.597472950 0.661415330 0.743587060
0.331551590 0.591209530 0.527146840
0.113112110 0.589623800 0.208961530
0.334633760 0.178042510 0.540404730
0.084369680 0.177437360 0.215951160
0.363399080 0.589545870 0.046615720
0.110825240 0.603436080 0.777662500
0.334654090 0.177720300 0.041057250
0.084839360 0.179812630 0.713963100
0.869487030 0.591841980 0.538064080
0.617111820 0.591161800 0.208905290
0.834394920 0.178540220 0.540865260
0.584814140 0.177996840 0.215899380
0.862067710 0.590155930 0.043606430
0.594688660 0.596697110 0.742530390
0.834675930 0.177700220 0.040907170
0.584548000 0.179148980 0.714361860
0.012964740 0.594243560 0.149189590
0.933566740 0.175276750 0.601066830
0.183359470 0.173905280 0.155819890
0.263035890 0.594063080 0.106982760
0.095343200 0.627382290 0.707385070
0.933645220 0.174096840 0.101059100
0.184329750 0.176006310 0.654163330
0.952335480 0.621535950 0.533687060
0.514909720 0.595392360 0.150363950
0.433622690 0.174714350 0.600701910
0.683794150 0.174384070 0.155771130
0.763208880 0.594174210 0.105499510
0.433677310 0.174219430 0.101181880
0.683880800 0.175650090 0.654321700
0.442774820 0.751637050 0.647139460
0.451818810 0.687947170 0.642785410
0.793007500 0.679860110 0.721224890
0.280208620 0.681697900 0.388364140
0.542174660 0.680480900 0.877963740
0.139653740 0.663946950 0.581527570
0.435671440 0.787950810 0.661630350
0.561662380 0.676177430 0.467321530
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)
0.84935934 0.30788928 0.06251765
0.84998699 0.38533789 0.44431691
0.09928152 0.30760286 0.19238641
0.09951762 0.38357934 0.31762117
0.85990423 0.54263296 0.43819562
0.10291317 0.53762673 0.30547124
0.84709878 0.45913062 0.06658048
0.84572869 0.22996897 0.44217830
0.09928457 0.45863235 0.19199764
0.09546836 0.22918818 0.31372993
0.34265982 0.65806011 0.52083607
0.84996529 0.30822525 0.56507162
0.84933609 0.38461796 0.93896180
0.09959812 0.30946383 0.69459240
0.10057991 0.38805209 0.81306081
0.85222260 0.53748628 0.95032367
0.10319031 0.54102960 0.82258804
0.85127834 0.46440557 0.56038288
0.84571756 0.22920435 0.94249332
0.10097552 0.46624968 0.69049457
0.09588230 0.23038105 0.81498664
0.34941732 0.30792179 0.06266688
0.35011257 0.38467944 0.44342792
0.59945683 0.30812760 0.19236902
0.60049406 0.38418527 0.31783795
0.34994837 0.53948066 0.43405086
0.60666758 0.54202976 0.31325983
0.35382900 0.45889441 0.06876731
0.34533827 0.22959951 0.44204202
0.60183854 0.46141844 0.19975908
0.59561076 0.22965704 0.31396813
0.34888942 0.30779947 0.56487064
0.35128754 0.38475438 0.93956599
0.59932699 0.30863921 0.69340213
0.60020207 0.38675834 0.81203767
0.35339971 0.53707486 0.95285728
0.60071587 0.54119393 0.81986500
0.35136514 0.46311317 0.56101116
0.34588060 0.22923529 0.94265535
0.60132652 0.46491650 0.69068701
0.59569435 0.22996091 0.81472241
0.59747295 0.66141533 0.74358706
0.33155159 0.59120953 0.52714684
0.11311211 0.58962380 0.20896153
0.33463376 0.17804251 0.54040473
0.08436968 0.17743736 0.21595116
0.36339908 0.58954587 0.04661572
0.11082524 0.60343608 0.77766250
0.33465409 0.17772030 0.04105725
0.08483936 0.17981263 0.71396310
0.86948703 0.59184198 0.53806408
0.61711182 0.59116180 0.20890529
0.83439492 0.17854022 0.54086526
0.58481414 0.17799684 0.21589938
0.86206771 0.59015593 0.04360643
0.59468866 0.59669711 0.74253039
0.83467593 0.17770022 0.04090717
0.58454800 0.17914898 0.71436186
0.01296474 0.59424356 0.14918959
0.93356674 0.17527675 0.60106683
0.18335947 0.17390528 0.15581989
0.26303589 0.59406308 0.10698276
0.09534320 0.62738229 0.70738507
0.93364522 0.17409684 0.10105910
0.18432975 0.17600631 0.65416333
0.95233548 0.62153595 0.53368706
0.51490972 0.59539236 0.15036395
0.43362269 0.17471435 0.60070191
0.68379415 0.17438407 0.15577113
0.76320888 0.59417421 0.10549951
0.43367731 0.17421943 0.10118188
0.68388080 0.17565009 0.65432170
0.44277482 0.75163705 0.64713946
0.45181881 0.68794717 0.64278541
0.79300750 0.67986011 0.72122489
0.28020862 0.68169790 0.38836414
0.54217466 0.68048090 0.87796374
0.13965374 0.66394695 0.58152757
0.43567144 0.78795081 0.66163035
0.56166238 0.67617743 0.46732153
position of ions in cartesian coordinates (Angst):
6.50872556 7.79766548 0.67752003
6.51353530 9.75914447 4.81517788
0.76080422 7.79041155 2.08494155
0.76261347 9.71460708 3.44214320
6.58953210 13.74283087 4.74883986
0.78863391 13.61604209 3.31047125
6.49140266 11.62803391 0.72154997
6.48090352 5.82424013 4.79200120
0.76082759 11.61541462 2.08072834
0.73158359 5.80446568 3.39997282
2.62583647 16.66616196 5.64443591
6.51336901 7.80617433 6.12382806
6.50854739 9.74091138 10.17577316
0.76323035 7.83754285 7.52747843
0.77075391 9.82788484 8.81135139
6.53066701 13.61248502 10.29890470
0.79075766 13.70222386 8.91460046
6.52343105 11.76162835 6.07301497
6.48081823 5.80487521 10.21404516
0.77378551 11.80833265 7.48306918
0.73475565 5.83467655 8.83222211
2.67761986 7.79848884 0.67913727
2.68294764 9.74246843 4.80554366
4.59369763 7.80370122 2.08475309
4.60164603 9.72995299 3.44449250
2.68168935 13.66299509 4.70392202
4.64895433 13.72755411 3.39487823
2.71142701 11.62205161 0.74524922
2.64636170 5.81488311 4.79052430
4.61194892 11.68597570 2.16484109
4.56422481 5.81634013 3.40255426
2.67357451 7.79539094 6.12164999
2.69195155 9.74436638 10.18232092
4.59270266 7.81665836 7.51457917
4.59940848 9.79511907 8.80026336
2.70813732 13.60206532 10.32636209
4.60334578 13.70638571 8.88509017
2.69254620 11.72889677 6.07982380
2.65051763 5.80565880 10.21580112
4.60802526 11.77456826 7.48515471
4.56486537 5.82403600 8.82935858
4.57849496 16.75113693 8.05844630
2.54071299 14.97309080 5.71282736
0.86678941 14.93293028 2.26457043
2.56433197 4.50914022 5.85650656
0.64653329 4.49381407 2.34031887
2.78476349 14.93095661 0.50518668
0.84926490 15.28274285 8.42773070
2.56448776 4.50097986 0.44494809
0.65013250 4.55397063 7.73740375
6.66296606 14.98910835 5.83114033
4.72898959 14.97188198 2.26396094
6.39405171 4.52174532 5.86149745
4.48148924 4.50798357 2.33975771
6.60611107 14.94640711 0.47257422
4.55715867 15.11207035 8.04699489
6.39620512 4.50047131 0.44332164
4.47944978 4.53716290 7.74172521
0.09935010 15.04993125 1.61680638
7.15401529 4.43909403 6.51391751
1.40510195 4.40435990 1.68866066
2.01567033 15.04536038 1.15939999
0.73062448 15.88920935 7.66611592
7.15461669 4.40921139 1.09520374
1.41253731 4.45757101 7.08933809
7.29784202 15.74114378 5.78370543
3.94580468 15.07902599 1.62953322
3.32289404 4.42485057 6.50996278
5.23998295 4.41648583 1.68813224
5.84854597 15.04817488 1.14332562
3.32331259 4.41231613 1.09653434
5.24064696 4.44854931 7.09105439
3.39302772 19.03611026 7.01321858
3.46233272 17.42308762 6.96603261
6.07689577 17.21827312 7.81610165
2.14726668 17.26481735 4.20880316
4.15473864 17.23399537 9.51472132
1.07018057 16.81525325 6.30216547
3.33859381 19.95579980 7.17026013
4.30407498 17.12500483 5.06448492
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2360
Maximum index for augmentation-charges 4211 (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 : 1696
total energy-change (2. order) : 0.2102899E+04 (-0.1160300E+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 = 23933.08237122
-Hartree energ DENC = -38110.04657163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18823501
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00233717
eigenvalues EBANDS = -530.41438414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.89934052 eV
energy without entropy = 2102.89700335 energy(sigma->0) = 2102.89856146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242094E+04 (-0.2152705E+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 = 23933.08237122
-Hartree energ DENC = -38110.04657163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18823501
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00743628
eigenvalues EBANDS = -2772.51331919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.19449542 eV
energy without entropy = -139.20193170 energy(sigma->0) = -139.19697418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3263535E+03 (-0.3228632E+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 = 23933.08237122
-Hartree energ DENC = -38110.04657163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18823501
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02089693
eigenvalues EBANDS = -3098.83849680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.54800625 eV
energy without entropy = -465.52710932 energy(sigma->0) = -465.54104060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1258529E+02 (-0.1253373E+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 = 23933.08237122
-Hartree energ DENC = -38110.04657163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18823501
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02080634
eigenvalues EBANDS = -3111.42387936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.13329821 eV
energy without entropy = -478.11249187 energy(sigma->0) = -478.12636276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5025900E+00 (-0.5023570E+00)
number of electron 325.9999874 magnetization
augmentation part 12.2292845 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44571E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38110.04657163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18823501
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02086320
eigenvalues EBANDS = -3111.92641252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.63588823 eV
energy without entropy = -478.61502503 energy(sigma->0) = -478.62893383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3091539E+02 (-0.1453568E+02)
number of electron 325.9999891 magnetization
augmentation part 9.4047479 magnetization
Broyden mixing:
rms(total) = 0.26990E+01 rms(broyden)= 0.26968E+01
rms(prec ) = 0.27542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38516.13271012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54605882
PAW double counting = 19861.12154229 -19192.20044593
entropy T*S EENTRO = 0.02036851
eigenvalues EBANDS = -2695.03955693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.72049794 eV
energy without entropy = -447.74086645 energy(sigma->0) = -447.72728744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7540909E+00 (-0.2596801E+01)
number of electron 325.9999875 magnetization
augmentation part 9.1278343 magnetization
Broyden mixing:
rms(total) = 0.13418E+01 rms(broyden)= 0.13397E+01
rms(prec ) = 0.14106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.1956 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38562.99139011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38299432
PAW double counting = 26760.63071782 -26091.62849997
entropy T*S EENTRO = -0.00684907
eigenvalues EBANDS = -2651.31762548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.96640707 eV
energy without entropy = -446.95955799 energy(sigma->0) = -446.96412404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3430792E+00 (-0.7511834E+00)
number of electron 325.9999891 magnetization
augmentation part 8.9847373 magnetization
Broyden mixing:
rms(total) = 0.98327E+00 rms(broyden)= 0.98017E+00
rms(prec ) = 0.10545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
1.2817 1.2817 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38571.85241344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07805950
PAW double counting = 30701.53910018 -30032.26712142
entropy T*S EENTRO = 0.01919056
eigenvalues EBANDS = -2645.79054705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.30948625 eV
energy without entropy = -447.32867681 energy(sigma->0) = -447.31588310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1929997E+01 (-0.2177950E+00)
number of electron 325.9999891 magnetization
augmentation part 9.1751073 magnetization
Broyden mixing:
rms(total) = 0.41232E+00 rms(broyden)= 0.41215E+00
rms(prec ) = 0.43678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.1367 1.0381 1.0381 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38585.05941548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.30318381
PAW double counting = 32721.27886280 -32051.75058776
entropy T*S EENTRO = -0.03464863
eigenvalues EBANDS = -2632.08112977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37948960 eV
energy without entropy = -445.34484097 energy(sigma->0) = -445.36794006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5399346E+00 (-0.6157110E+00)
number of electron 325.9999874 magnetization
augmentation part 9.4808713 magnetization
Broyden mixing:
rms(total) = 0.69899E+00 rms(broyden)= 0.69486E+00
rms(prec ) = 0.78690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.3034 0.9855 0.9855 0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38614.86235914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72998098
PAW double counting = 34402.59990765 -33733.02644628
entropy T*S EENTRO = 0.00013933
eigenvalues EBANDS = -2605.32489213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91942418 eV
energy without entropy = -445.91956351 energy(sigma->0) = -445.91947062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.5480322E+00 (-0.6917283E-01)
number of electron 325.9999887 magnetization
augmentation part 9.1495761 magnetization
Broyden mixing:
rms(total) = 0.29356E+00 rms(broyden)= 0.28625E+00
rms(prec ) = 0.32770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.2987 1.0825 1.0825 0.6924 0.4884 0.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38621.52050067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52594527
PAW double counting = 34863.29103456 -34193.89980902
entropy T*S EENTRO = -0.02719588
eigenvalues EBANDS = -2598.70511162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37139194 eV
energy without entropy = -445.34419606 energy(sigma->0) = -445.36232665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1589964E+00 (-0.2695837E+00)
number of electron 325.9999876 magnetization
augmentation part 9.3896117 magnetization
Broyden mixing:
rms(total) = 0.55379E+00 rms(broyden)= 0.55051E+00
rms(prec ) = 0.63102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.2953 1.5387 0.9073 0.9073 0.9291 0.4919 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38623.90866603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51996905
PAW double counting = 34745.08853158 -34075.63447396
entropy T*S EENTRO = -0.01282016
eigenvalues EBANDS = -2596.54717427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53038836 eV
energy without entropy = -445.51756821 energy(sigma->0) = -445.52611498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.1894716E+00 (-0.2174598E+00)
number of electron 325.9999888 magnetization
augmentation part 9.1594410 magnetization
Broyden mixing:
rms(total) = 0.17924E+00 rms(broyden)= 0.17102E+00
rms(prec ) = 0.19407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.3425 2.0520 0.9344 0.9344 0.6984 0.6984 0.5846 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38624.92009014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75079184
PAW double counting = 34711.39479967 -34041.93584189
entropy T*S EENTRO = -0.03755456
eigenvalues EBANDS = -2595.55726706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34091672 eV
energy without entropy = -445.30336216 energy(sigma->0) = -445.32839853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4584327E-01 (-0.6651941E-02)
number of electron 325.9999888 magnetization
augmentation part 9.1395856 magnetization
Broyden mixing:
rms(total) = 0.22863E+00 rms(broyden)= 0.22822E+00
rms(prec ) = 0.25962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.4816 2.4816 0.8121 0.8121 0.9543 0.9543 0.5589 0.5589 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38625.90263927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84722650
PAW double counting = 34679.06936698 -34009.57845409
entropy T*S EENTRO = -0.02918478
eigenvalues EBANDS = -2594.75732075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38675999 eV
energy without entropy = -445.35757521 energy(sigma->0) = -445.37703173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4074040E-01 (-0.8833779E-02)
number of electron 325.9999884 magnetization
augmentation part 9.2233816 magnetization
Broyden mixing:
rms(total) = 0.48675E-01 rms(broyden)= 0.44180E-01
rms(prec ) = 0.53433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
2.6182 2.4947 0.9526 0.9526 0.8213 0.8213 0.5698 0.5698 0.5133 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.86489232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86255203
PAW double counting = 34568.25090422 -33898.71776835
entropy T*S EENTRO = -0.06398916
eigenvalues EBANDS = -2593.77707144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34601959 eV
energy without entropy = -445.28203043 energy(sigma->0) = -445.32468987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7143356E-02 (-0.1562306E-02)
number of electron 325.9999884 magnetization
augmentation part 9.2289834 magnetization
Broyden mixing:
rms(total) = 0.50442E-01 rms(broyden)= 0.50254E-01
rms(prec ) = 0.58522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.7041 2.4757 0.9421 0.9421 0.9374 0.7117 0.7117 0.6090 0.6090 0.5232
0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38627.01645442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87506672
PAW double counting = 34546.15015304 -33876.61115227
entropy T*S EENTRO = -0.06678796
eigenvalues EBANDS = -2593.64823347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35316295 eV
energy without entropy = -445.28637498 energy(sigma->0) = -445.33090029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1604397E-03 (-0.2651896E-03)
number of electron 325.9999884 magnetization
augmentation part 9.2242972 magnetization
Broyden mixing:
rms(total) = 0.30546E-01 rms(broyden)= 0.30526E-01
rms(prec ) = 0.35907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.8130 2.3883 1.0529 1.0529 1.0068 0.7846 0.7846 0.7153 0.6022 0.6022
0.5357 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38627.09685882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88326693
PAW double counting = 34526.80711293 -33857.27227042
entropy T*S EENTRO = -0.06642464
eigenvalues EBANDS = -2593.57207390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35300251 eV
energy without entropy = -445.28657787 energy(sigma->0) = -445.33086096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1587656E-02 (-0.4531745E-03)
number of electron 325.9999885 magnetization
augmentation part 9.2070313 magnetization
Broyden mixing:
rms(total) = 0.27147E-01 rms(broyden)= 0.26634E-01
rms(prec ) = 0.30414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.9812 2.2237 1.9079 0.9708 0.9708 0.7413 0.7413 0.7612 0.7612 0.6435
0.6435 0.5060 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38627.08839696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89783204
PAW double counting = 34521.70250694 -33852.17724658
entropy T*S EENTRO = -0.06066082
eigenvalues EBANDS = -2593.59287020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35459016 eV
energy without entropy = -445.29392934 energy(sigma->0) = -445.33436989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2005472E-02 (-0.7664971E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2091637 magnetization
Broyden mixing:
rms(total) = 0.17871E-01 rms(broyden)= 0.17869E-01
rms(prec ) = 0.20584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
2.9279 2.4574 2.4574 1.0058 1.0058 0.7656 0.7656 0.9213 0.7604 0.7604
0.6050 0.6050 0.3137 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38627.23780266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91063085
PAW double counting = 34513.47642691 -33843.94899416
entropy T*S EENTRO = -0.06184321
eigenvalues EBANDS = -2593.45925878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35659564 eV
energy without entropy = -445.29475243 energy(sigma->0) = -445.33598123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1838056E-02 (-0.1065158E-03)
number of electron 325.9999885 magnetization
augmentation part 9.2167356 magnetization
Broyden mixing:
rms(total) = 0.73482E-02 rms(broyden)= 0.70928E-02
rms(prec ) = 0.84830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
2.7807 2.7807 2.5856 0.9847 0.9847 0.9920 0.9920 0.7551 0.7551 0.6856
0.6856 0.6060 0.6060 0.3137 0.5134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38627.10654374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90340331
PAW double counting = 34505.88851476 -33836.35713810
entropy T*S EENTRO = -0.06419467
eigenvalues EBANDS = -2593.58672067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35843369 eV
energy without entropy = -445.29423902 energy(sigma->0) = -445.33703547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1522680E-02 (-0.3532873E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2191891 magnetization
Broyden mixing:
rms(total) = 0.13022E-01 rms(broyden)= 0.12993E-01
rms(prec ) = 0.14894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
3.8569 2.6821 2.3292 1.2489 1.2489 0.7681 0.7681 0.9534 0.9534 0.8989
0.8989 0.3137 0.6078 0.6078 0.6977 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.97994443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89892224
PAW double counting = 34502.53675437 -33833.00458316
entropy T*S EENTRO = -0.06456433
eigenvalues EBANDS = -2593.71078649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35995637 eV
energy without entropy = -445.29539204 energy(sigma->0) = -445.33843493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8650593E-03 (-0.3018678E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2160934 magnetization
Broyden mixing:
rms(total) = 0.32380E-02 rms(broyden)= 0.31225E-02
rms(prec ) = 0.34754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
4.1461 2.6810 2.4821 1.9936 1.0024 1.0024 1.0168 1.0168 0.7654 0.7654
0.8740 0.7521 0.7521 0.3137 0.6167 0.6167 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.87122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89945178
PAW double counting = 34500.40051536 -33830.86899133
entropy T*S EENTRO = -0.06338259
eigenvalues EBANDS = -2593.82143175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36082143 eV
energy without entropy = -445.29743884 energy(sigma->0) = -445.33969390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3976521E-03 (-0.1840060E-04)
number of electron 325.9999885 magnetization
augmentation part 9.2133663 magnetization
Broyden mixing:
rms(total) = 0.66675E-02 rms(broyden)= 0.66102E-02
rms(prec ) = 0.74437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
4.9372 2.6094 2.6094 2.3481 1.0671 1.0671 0.7700 0.7700 0.9542 0.9542
0.9133 0.9133 0.3137 0.6095 0.6095 0.5148 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.81909541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90162964
PAW double counting = 34506.66399251 -33837.13349867
entropy T*S EENTRO = -0.06244993
eigenvalues EBANDS = -2593.87604264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36121908 eV
energy without entropy = -445.29876915 energy(sigma->0) = -445.34040244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1713290E-03 (-0.3362188E-05)
number of electron 325.9999885 magnetization
augmentation part 9.2135515 magnetization
Broyden mixing:
rms(total) = 0.50992E-02 rms(broyden)= 0.50988E-02
rms(prec ) = 0.57894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
5.5515 2.8554 2.4304 1.8572 1.8572 1.0501 1.0501 0.7697 0.7697 0.9628
0.9628 0.3137 0.8482 0.8482 0.7329 0.7329 0.5146 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.79114852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90290113
PAW double counting = 34508.80592189 -33839.27430072
entropy T*S EENTRO = -0.06261733
eigenvalues EBANDS = -2593.90639228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36139041 eV
energy without entropy = -445.29877308 energy(sigma->0) = -445.34051797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9101349E-04 (-0.7210991E-05)
number of electron 325.9999885 magnetization
augmentation part 9.2159570 magnetization
Broyden mixing:
rms(total) = 0.30743E-02 rms(broyden)= 0.29926E-02
rms(prec ) = 0.34313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
6.7645 2.8897 2.2925 2.2925 1.5942 1.5942 1.0412 1.0412 0.7704 0.7704
0.9189 0.9189 0.3137 0.8265 0.8265 0.6116 0.6116 0.7145 0.7145 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.75862197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90172272
PAW double counting = 34508.99458283 -33839.46277377
entropy T*S EENTRO = -0.06353073
eigenvalues EBANDS = -2593.93710592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36148143 eV
energy without entropy = -445.29795069 energy(sigma->0) = -445.34030451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.9378985E-04 (-0.1798838E-05)
number of electron 325.9999885 magnetization
augmentation part 9.2151608 magnetization
Broyden mixing:
rms(total) = 0.42330E-03 rms(broyden)= 0.40653E-03
rms(prec ) = 0.45321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
7.1217 2.9167 2.3727 2.3727 1.5528 1.5528 1.0345 1.0345 0.7701 0.7701
0.9570 0.9570 0.3137 0.8273 0.8273 0.6113 0.6113 0.8136 0.7059 0.7059
0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.69609427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90081142
PAW double counting = 34509.29299491 -33839.76107385
entropy T*S EENTRO = -0.06324411
eigenvalues EBANDS = -2593.99921474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36157522 eV
energy without entropy = -445.29833111 energy(sigma->0) = -445.34049385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2221709E-04 (-0.2338030E-06)
number of electron 325.9999885 magnetization
augmentation part 9.2151285 magnetization
Broyden mixing:
rms(total) = 0.31903E-03 rms(broyden)= 0.31844E-03
rms(prec ) = 0.36476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
7.3344 2.8862 2.3637 2.3637 1.5315 1.5315 1.2559 1.2559 1.0789 1.0789
0.7701 0.7701 0.8788 0.8788 0.3137 0.6116 0.6116 0.7993 0.7993 0.7080
0.7080 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.68353562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90086163
PAW double counting = 34509.57986617 -33840.04799832
entropy T*S EENTRO = -0.06323918
eigenvalues EBANDS = -2594.01179755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36159743 eV
energy without entropy = -445.29835826 energy(sigma->0) = -445.34051771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2257825E-04 (-0.1402246E-06)
number of electron 325.9999885 magnetization
augmentation part 9.2152509 magnetization
Broyden mixing:
rms(total) = 0.69240E-03 rms(broyden)= 0.69127E-03
rms(prec ) = 0.79372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
7.6075 2.8343 2.6463 2.5067 1.9778 1.9778 1.0285 1.0285 1.1410 1.1410
0.7701 0.7701 0.9521 0.9521 0.3137 0.6115 0.6115 0.8372 0.8372 0.7720
0.7261 0.7261 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.66520446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90081761
PAW double counting = 34509.60483288 -33840.07302833
entropy T*S EENTRO = -0.06329486
eigenvalues EBANDS = -2594.02998828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36162001 eV
energy without entropy = -445.29832515 energy(sigma->0) = -445.34052172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2578180E-04 (-0.2545158E-06)
number of electron 325.9999885 magnetization
augmentation part 9.2148538 magnetization
Broyden mixing:
rms(total) = 0.69323E-03 rms(broyden)= 0.68422E-03
rms(prec ) = 0.77887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
7.7657 3.2407 2.8678 2.0854 2.0854 2.0037 1.1261 1.1261 1.2237 1.0525
1.0525 0.7701 0.7701 0.3137 0.8796 0.8796 0.6116 0.6116 0.5145 0.9295
0.8413 0.8413 0.7197 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.63241282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90065914
PAW double counting = 34509.68871510 -33840.15712549
entropy T*S EENTRO = -0.06315307
eigenvalues EBANDS = -2594.06257408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36164579 eV
energy without entropy = -445.29849272 energy(sigma->0) = -445.34059477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7208571E-05 (-0.7671648E-07)
number of electron 325.9999885 magnetization
augmentation part 9.2148538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23933.08237122
-Hartree energ DENC = -38626.61944550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90054065
PAW double counting = 34509.70677064 -33840.17522330
entropy T*S EENTRO = -0.06317028
eigenvalues EBANDS = -2594.07537063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36165300 eV
energy without entropy = -445.29848272 energy(sigma->0) = -445.34059624
--------------------------------------------------------------------------------------------------------
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 -89.8320 2 -89.8445 3 -89.8273 4 -89.8256 5 -89.9384
6 -89.9203 7 -89.6918 8 -90.1798 9 -89.6919 10 -90.1719
11 -90.2612 12 -89.8016 13 -89.8419 14 -89.8297 15 -89.9225
16 -90.0631 17 -90.0965 18 -89.8200 19 -90.1643 20 -89.8711
21 -90.1791 22 -89.8323 23 -89.8529 24 -89.8340 25 -89.8142
26 -89.9588 27 -90.0097 28 -89.6944 29 -90.1808 30 -89.7228
31 -90.1770 32 -89.8020 33 -89.8506 34 -89.8130 35 -89.8865
36 -90.0515 37 -90.2158 38 -89.8389 39 -90.1650 40 -89.8780
41 -90.1765 42 -90.3003 43 -76.2471 44 -76.7195 45 -76.9551
46 -76.9568 47 -76.6862 48 -76.1068 49 -76.9590 50 -76.9639
51 -76.2992 52 -76.7364 53 -76.9511 54 -76.9583 55 -76.7154
56 -76.6459 57 -76.9599 58 -76.9531 59 -39.9076 60 -40.2674
61 -40.2949 62 -39.7899 63 -39.7924 64 -40.2920 65 -40.2683
66 -39.9997 67 -39.8616 68 -40.2750 69 -40.2926 70 -39.8129
71 -40.2942 72 -40.2612 73 -38.3699 74 -68.5872 75 -80.5812
76 -79.6730 77 -80.4879 78 -80.3000 79 -78.0738 80 -79.4872
E-fermi : -0.8627 XC(G=0): -5.5283 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9903 2.00000
2 -24.5336 2.00000
3 -24.4751 2.00000
4 -23.7727 2.00000
5 -22.9187 2.00000
6 -22.5850 2.00000
7 -21.6955 2.00000
8 -21.6523 2.00000
9 -21.5381 2.00000
10 -21.1664 2.00000
11 -21.1651 2.00000
12 -21.1634 2.00000
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14 -20.9531 2.00000
15 -20.9099 2.00000
16 -20.7272 2.00000
17 -20.6953 2.00000
18 -20.6667 2.00000
19 -20.5289 2.00000
20 -20.3556 2.00000
21 -20.1906 2.00000
22 -20.1466 2.00000
23 -15.2915 2.00000
24 -12.3472 2.00000
25 -11.6625 2.00000
26 -11.3485 2.00000
27 -11.2730 2.00000
28 -10.9413 2.00000
29 -10.8705 2.00000
30 -10.7191 2.00000
31 -10.5704 2.00000
32 -10.4160 2.00000
33 -10.3900 2.00000
34 -10.2904 2.00000
35 -10.2656 2.00000
36 -10.1961 2.00000
37 -10.1071 2.00000
38 -10.0425 2.00000
39 -10.0218 2.00000
40 -9.9877 2.00000
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50 -8.8252 2.00000
51 -8.8088 2.00000
52 -8.6707 2.00000
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55 -8.3048 2.00000
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63 -7.5271 2.00000
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67 -6.9624 2.00000
68 -6.9032 2.00000
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70 -6.8434 2.00000
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78 -6.2675 2.00000
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80 -6.1678 2.00000
81 -5.8458 2.00000
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85 -5.6549 2.00000
86 -5.5985 2.00000
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95 -4.9862 2.00000
96 -4.9796 2.00000
97 -4.9576 2.00000
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100 -4.7814 2.00000
101 -4.7359 2.00000
102 -4.6962 2.00000
103 -4.6861 2.00000
104 -4.6447 2.00000
105 -4.6129 2.00000
106 -4.5988 2.00000
107 -4.5276 2.00000
108 -4.4821 2.00000
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111 -4.4032 2.00000
112 -4.3601 2.00000
113 -4.3519 2.00000
114 -4.2836 2.00000
115 -4.1847 2.00000
116 -4.1362 2.00000
117 -4.0931 2.00000
118 -4.0816 2.00000
119 -4.0043 2.00000
120 -4.0016 2.00000
121 -3.9860 2.00000
122 -3.8288 2.00000
123 -3.7791 2.00000
124 -3.7603 2.00000
125 -3.7296 2.00000
126 -3.6720 2.00000
127 -3.6508 2.00000
128 -3.6176 2.00000
129 -3.5378 2.00000
130 -3.4891 2.00000
131 -3.4584 2.00000
132 -3.4183 2.00000
133 -3.3699 2.00000
134 -3.3499 2.00000
135 -3.1696 2.00000
136 -3.1366 2.00000
137 -3.0827 2.00000
138 -2.6125 2.00000
139 -2.5960 2.00000
140 -2.5401 2.00000
141 -2.4244 2.00000
142 -2.3373 2.00000
143 -2.3183 2.00000
144 -2.3112 2.00000
145 -2.2855 2.00000
146 -2.2807 2.00000
147 -2.2669 2.00000
148 -2.2280 2.00000
149 -2.2161 2.00000
150 -2.2064 2.00000
151 -2.1706 2.00000
152 -2.1395 2.00000
153 -2.0321 2.00000
154 -1.9484 2.00000
155 -1.9382 2.00000
156 -1.9311 2.00000
157 -1.8100 2.00000
158 -1.7387 2.00000
159 -1.6039 2.00000
160 -1.4303 2.00045
161 -1.0904 2.06833
162 -0.9244 1.49571
163 -0.8459 0.85819
164 -0.6047 -0.06972
165 0.3199 -0.00000
166 0.6438 -0.00000
167 0.6519 -0.00000
168 0.7180 -0.00000
169 0.7209 -0.00000
170 0.7231 -0.00000
171 0.8931 -0.00000
172 0.9267 -0.00000
173 0.9795 -0.00000
174 0.9957 -0.00000
175 1.0949 -0.00000
176 1.2001 -0.00000
177 1.2478 -0.00000
178 1.3820 -0.00000
179 1.5838 -0.00000
180 1.6222 -0.00000
181 1.7108 -0.00000
182 1.7305 -0.00000
183 2.0745 -0.00000
184 2.0890 -0.00000
185 2.1523 -0.00000
186 2.2339 -0.00000
187 2.2594 -0.00000
188 2.3040 -0.00000
189 2.4079 -0.00000
190 2.4418 -0.00000
191 2.4879 -0.00000
192 2.4942 -0.00000
193 2.5376 -0.00000
194 2.5640 -0.00000
195 2.6117 -0.00000
196 2.8096 -0.00000
197 2.8214 -0.00000
198 2.8833 -0.00000
199 3.0067 -0.00000
200 3.1096 -0.00000
201 3.1859 -0.00000
202 3.1929 -0.00000
203 3.2135 -0.00000
204 3.2467 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9888 2.00000
2 -24.5337 2.00000
3 -24.4747 2.00000
4 -23.7726 2.00000
5 -22.9175 2.00000
6 -22.5841 2.00000
7 -21.5394 2.00000
8 -21.5364 2.00000
9 -21.5060 2.00000
10 -21.5035 2.00000
11 -21.3699 2.00000
12 -21.3494 2.00000
13 -20.8475 2.00000
14 -20.8452 2.00000
15 -20.8082 2.00000
16 -20.8052 2.00000
17 -20.6948 2.00000
18 -20.5396 2.00000
19 -20.5155 2.00000
20 -20.5052 2.00000
21 -20.1923 2.00000
22 -20.1481 2.00000
23 -15.2904 2.00000
24 -11.8173 2.00000
25 -11.8138 2.00000
26 -11.1851 2.00000
27 -11.1739 2.00000
28 -10.9457 2.00000
29 -10.9296 2.00000
30 -10.8101 2.00000
31 -10.8048 2.00000
32 -10.6775 2.00000
33 -10.6314 2.00000
34 -10.5064 2.00000
35 -10.4835 2.00000
36 -10.3031 2.00000
37 -10.2763 2.00000
38 -10.2662 2.00000
39 -10.2424 2.00000
40 -9.6928 2.00000
41 -9.6866 2.00000
42 -9.6047 2.00000
43 -9.5491 2.00000
44 -9.5329 2.00000
45 -9.3821 2.00000
46 -9.3760 2.00000
47 -9.3746 2.00000
48 -9.2530 2.00000
49 -9.2476 2.00000
50 -8.6578 2.00000
51 -8.6352 2.00000
52 -8.6066 2.00000
53 -8.4428 2.00000
54 -8.4288 2.00000
55 -8.3498 2.00000
56 -8.2330 2.00000
57 -8.0236 2.00000
58 -7.7616 2.00000
59 -7.6642 2.00000
60 -7.5257 2.00000
61 -7.5188 2.00000
62 -7.4288 2.00000
63 -7.3711 2.00000
64 -7.3012 2.00000
65 -7.1164 2.00000
66 -6.9339 2.00000
67 -6.8531 2.00000
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69 -6.6848 2.00000
70 -6.6721 2.00000
71 -6.6159 2.00000
72 -6.4390 2.00000
73 -6.4066 2.00000
74 -6.3402 2.00000
75 -6.2867 2.00000
76 -6.0374 2.00000
77 -5.9931 2.00000
78 -5.9245 2.00000
79 -5.8955 2.00000
80 -5.8101 2.00000
81 -5.7786 2.00000
82 -5.6897 2.00000
83 -5.5582 2.00000
84 -5.5361 2.00000
85 -5.4958 2.00000
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87 -5.4258 2.00000
88 -5.3994 2.00000
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90 -5.3613 2.00000
91 -5.3185 2.00000
92 -5.3055 2.00000
93 -5.2221 2.00000
94 -5.1721 2.00000
95 -5.1001 2.00000
96 -5.0267 2.00000
97 -4.9893 2.00000
98 -4.9666 2.00000
99 -4.9459 2.00000
100 -4.8911 2.00000
101 -4.8699 2.00000
102 -4.8381 2.00000
103 -4.7939 2.00000
104 -4.7572 2.00000
105 -4.6885 2.00000
106 -4.6338 2.00000
107 -4.5381 2.00000
108 -4.5015 2.00000
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110 -4.4735 2.00000
111 -4.4422 2.00000
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113 -4.3184 2.00000
114 -4.2927 2.00000
115 -4.2752 2.00000
116 -4.2409 2.00000
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118 -4.1378 2.00000
119 -4.1120 2.00000
120 -4.0046 2.00000
121 -3.9911 2.00000
122 -3.9393 2.00000
123 -3.9035 2.00000
124 -3.8777 2.00000
125 -3.8079 2.00000
126 -3.7914 2.00000
127 -3.7522 2.00000
128 -3.7400 2.00000
129 -3.7054 2.00000
130 -3.6088 2.00000
131 -3.5824 2.00000
132 -3.3506 2.00000
133 -3.3217 2.00000
134 -3.3107 2.00000
135 -3.2628 2.00000
136 -3.2249 2.00000
137 -3.2057 2.00000
138 -3.1132 2.00000
139 -3.0746 2.00000
140 -3.0389 2.00000
141 -3.0041 2.00000
142 -2.9721 2.00000
143 -2.8856 2.00000
144 -2.8685 2.00000
145 -2.6070 2.00000
146 -2.5191 2.00000
147 -2.3218 2.00000
148 -2.3164 2.00000
149 -2.3029 2.00000
150 -2.2653 2.00000
151 -2.2100 2.00000
152 -2.1945 2.00000
153 -2.1707 2.00000
154 -2.1321 2.00000
155 -2.0591 2.00000
156 -2.0211 2.00000
157 -2.0052 2.00000
158 -1.8815 2.00000
159 -1.8548 2.00000
160 -1.7995 2.00000
161 -1.7933 2.00000
162 -1.6577 2.00000
163 -1.6530 2.00000
164 -0.8485 0.87962
165 0.3967 -0.00000
166 0.4103 -0.00000
167 0.8568 -0.00000
168 0.8608 -0.00000
169 1.5401 -0.00000
170 1.5859 -0.00000
171 1.6226 -0.00000
172 1.6377 -0.00000
173 1.6631 -0.00000
174 1.6754 -0.00000
175 1.7979 -0.00000
176 1.8096 -0.00000
177 1.9779 -0.00000
178 2.0084 -0.00000
179 2.2113 -0.00000
180 2.2240 -0.00000
181 2.2562 -0.00000
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183 2.3757 -0.00000
184 2.3857 -0.00000
185 2.3882 -0.00000
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190 2.6264 -0.00000
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200 3.5051 -0.00000
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202 3.5589 -0.00000
203 3.6179 -0.00000
204 3.6636 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9897 2.00000
2 -24.5331 2.00000
3 -24.4747 2.00000
4 -23.7724 2.00000
5 -22.9182 2.00000
6 -22.5845 2.00000
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145 -2.3087 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30132.72193-35831.63351 29631.92828 94.71624 30.98677 14.49874
Hartree 34532.78084-29463.98335 33557.87584 32.33926 37.40201 28.15827
E(xc) -1328.10118 -1329.49675 -1327.33339 0.29422 -0.13081 -0.21082
Local -68927.20778 61030.27151-67408.91787 -124.90771 -71.91491 -52.43333
n-local 891.96501 904.74496 908.89463 -0.48648 0.61973 2.99041
augment -22.34568 -20.47833 -24.50922 -0.38863 -0.07716 1.20785
Kinetic 4570.26158 4545.57664 4498.99919 -4.15902 4.47654 5.47751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3686239 -20.4421713 -18.5058877 -2.5921171 1.3621731 -0.3113664
in kB -4.0895879 -15.5719711 -14.0969931 -1.9745638 1.0376452 -0.2371856
external PRESSURE = -11.2528507 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.811E+00 -.468E+01 0.638E-04 -.262E-03 0.414E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.865E+00 0.471E+01 0.726E-04 -.390E-03 -.701E-04
0.395E+02 -.850E+02 -.280E+02 -.444E+02 0.860E+02 0.323E+02 0.493E+01 -.101E+01 -.430E+01 0.216E-04 0.896E-03 0.239E-03
0.164E+02 -.110E+03 0.185E+02 -.173E+02 0.115E+03 -.248E+02 0.922E+00 -.510E+01 0.596E+01 0.475E-03 0.159E-02 -.809E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.595E-04 -.385E-03 0.630E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.905E+00 0.464E+01 0.521E-04 -.261E-03 -.286E-04
-.279E+02 -.120E+03 0.231E+02 0.327E+02 0.127E+03 -.234E+02 -.497E+01 -.616E+01 0.174E+00 -.693E-04 0.120E-02 0.148E-03
0.374E+02 -.841E+02 0.292E+02 -.425E+02 0.850E+02 -.334E+02 0.513E+01 -.966E+00 0.429E+01 -.113E-04 0.913E-03 0.256E-03
-.414E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 0.693E-04 -.267E-03 0.450E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.711E-04 -.390E-03 -.728E-04
0.327E+02 -.843E+02 -.322E+02 -.375E+02 0.852E+02 0.365E+02 0.482E+01 -.918E+00 -.438E+01 -.169E-03 0.876E-03 0.274E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.858E+00 -.470E+01 0.663E-04 -.389E-03 0.680E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.850E+00 0.465E+01 0.661E-04 -.262E-03 -.474E-04
-.130E+01 -.510E+02 0.111E+02 0.186E+01 0.411E+02 -.128E+02 -.489E+00 0.829E+01 0.146E+01 0.186E-03 -.242E-02 -.185E-03
0.328E+02 -.573E+03 -.712E+02 -.380E+02 0.588E+03 0.715E+02 0.496E+01 -.148E+02 -.253E+00 0.209E-02 0.134E-02 -.165E-02
-.210E+03 -.813E+03 -.677E+02 0.255E+03 0.828E+03 0.602E+02 -.451E+02 -.156E+02 0.747E+01 -.678E-02 0.473E-02 -.526E-02
0.113E+03 -.833E+03 0.349E+03 -.125E+03 0.851E+03 -.388E+03 0.117E+02 -.184E+02 0.393E+02 0.512E-02 0.352E-02 0.719E-02
0.504E+02 -.802E+03 -.331E+03 -.638E+02 0.818E+03 0.374E+03 0.135E+02 -.161E+02 -.433E+02 -.290E-02 0.478E-02 -.996E-02
0.192E+03 -.759E+03 -.239E+02 -.221E+03 0.769E+03 0.340E+02 0.285E+02 -.104E+02 -.100E+02 0.736E-02 0.686E-02 0.219E-02
0.212E+02 -.848E+03 -.400E+02 -.244E+02 0.900E+03 0.489E+02 0.304E+01 -.495E+02 -.852E+01 0.565E-03 -.947E-02 -.120E-02
-.235E+03 -.744E+03 0.252E+03 0.259E+03 0.754E+03 -.263E+03 -.243E+02 -.107E+02 0.109E+02 -.427E-02 0.618E-02 0.146E-01
-----------------------------------------------------------------------------------------------
-.952E+02 0.641E+02 0.465E+02 0.114E-12 -.682E-12 -.227E-12 0.953E+02 -.642E+02 -.464E+02 0.312E-02 0.103E+00 0.428E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50873 7.79767 0.67752 0.003346 0.001477 -0.008867
6.51354 9.75914 4.81518 0.006018 -0.010951 0.011782
0.76080 7.79041 2.08494 0.002769 -0.001649 0.015656
0.76261 9.71461 3.44214 -0.006495 0.003111 -0.014186
6.58953 13.74283 4.74884 0.008315 0.187910 0.202357
0.78863 13.61604 3.31047 -0.000466 0.044706 -0.087117
6.49140 11.62803 0.72155 -0.005898 -0.010275 0.000924
6.48090 5.82424 4.79200 0.002420 -0.001744 0.012750
0.76083 11.61541 2.08073 -0.002228 0.012157 0.016750
0.73158 5.80447 3.39997 0.001058 -0.001653 -0.013925
2.62584 16.66616 5.64444 0.614225 0.561035 -0.549417
6.51337 7.80617 6.12383 0.001594 -0.005267 -0.009724
6.50855 9.74091 10.17577 0.005525 0.006729 0.015640
0.76323 7.83754 7.52748 0.002991 -0.001419 0.011340
0.77075 9.82788 8.81135 -0.005535 -0.018004 -0.006288
6.53067 13.61249 10.29890 -0.061719 0.017171 0.040528
0.79076 13.70222 8.91460 0.020911 1.400636 -0.426830
6.52343 11.76163 6.07301 -0.010359 0.007799 -0.020768
6.48082 5.80488 10.21405 0.000390 -0.000305 0.012628
0.77379 11.80833 7.48307 -0.004319 -0.115294 -0.054847
0.73476 5.83468 8.83222 0.002511 0.003464 -0.013822
2.67762 7.79849 0.67914 0.000098 -0.000760 -0.009358
2.68295 9.74247 4.80554 -0.009430 0.005171 0.005622
4.59370 7.80370 2.08475 0.002112 0.001160 0.015869
4.60165 9.72995 3.44449 0.004259 -0.006012 0.002665
2.68169 13.66300 4.70392 0.056117 0.541112 0.283496
4.64895 13.72755 3.39488 0.012028 -0.029220 -0.179673
2.71143 11.62205 0.74525 0.004433 0.010257 -0.002748
2.64636 5.81488 4.79052 0.002151 0.001029 0.011649
4.61195 11.68598 2.16484 0.019864 -0.058075 -0.038256
4.56422 5.81634 3.40255 0.001064 0.001555 -0.011301
2.67357 7.79539 6.12165 0.002523 0.003265 -0.015605
2.69195 9.74437 10.18232 -0.003011 0.007745 0.020723
4.59270 7.81666 7.51458 0.000334 0.002603 0.015631
4.59941 9.79512 8.80026 0.000232 -0.001124 -0.005144
2.70814 13.60207 10.32636 0.031718 0.047544 0.022629
4.60335 13.70639 8.88509 0.001653 -0.011793 0.023924
2.69255 11.72890 6.07982 0.005942 0.057786 0.001103
2.65052 5.80566 10.21580 0.000942 -0.002588 0.013646
4.60803 11.77457 7.48515 0.010358 0.008327 0.023421
4.56487 5.82404 8.82936 0.003179 -0.000698 -0.015072
4.57849 16.75114 8.05845 -0.245395 0.155029 -0.087082
2.54071 14.97309 5.71283 0.623989 0.331582 -0.623721
0.86679 14.93293 2.26457 -0.018670 -0.063992 0.020423
2.56433 4.50914 5.85651 0.002628 0.002960 -0.004061
0.64653 4.49381 2.34032 0.000229 -0.002211 0.001096
2.78476 14.93096 0.50519 -0.024116 -0.057743 -0.017787
0.84926 15.28274 8.42773 0.078229 -1.145001 0.869343
2.56449 4.50098 0.44495 0.000122 -0.001691 -0.002692
0.65013 4.55397 7.73740 -0.001821 -0.000176 0.000632
6.66297 14.98911 5.83114 0.005855 -0.174994 -0.134540
4.72899 14.97188 2.26396 -0.087428 -0.031278 0.141150
6.39405 4.52175 5.86150 0.001729 -0.002015 -0.005335
4.48149 4.50798 2.33976 0.002025 0.000071 0.003466
6.60611 14.94641 0.47257 -0.014632 -0.043686 -0.021435
4.55716 15.11207 8.04699 0.085009 -0.255146 0.092925
6.39621 4.50047 0.44332 0.000402 -0.001440 -0.001739
4.47945 4.53716 7.74173 0.000657 -0.002364 0.001987
0.09935 15.04993 1.61681 0.020309 -0.011993 0.030350
7.15402 4.43909 6.51392 0.000940 0.002214 -0.000901
1.40510 4.40436 1.68866 0.001233 0.000465 0.000269
2.01567 15.04536 1.15940 0.028808 -0.006697 -0.031380
0.73062 15.88921 7.66612 0.044874 -0.146116 -0.302437
7.15462 4.40921 1.09520 0.001740 -0.000948 -0.001161
1.41254 4.45757 7.08934 0.001885 0.000242 0.000004
7.29784 15.74114 5.78371 -0.083655 -0.050310 -0.131465
3.94580 15.07903 1.62953 0.036959 -0.027571 0.069257
3.32289 4.42485 6.50996 0.002137 0.002230 -0.002730
5.23998 4.41649 1.68813 0.000775 0.001042 -0.000274
5.84855 15.04817 1.14333 0.013438 0.003864 -0.021871
3.32331 4.41232 1.09653 0.000176 0.001529 0.000480
5.24065 4.44855 7.09105 0.001063 -0.001597 0.000544
3.39303 19.03611 7.01322 0.066080 -1.674044 -0.193486
3.46233 17.42309 6.96603 -0.309922 -0.358985 0.051883
6.07690 17.21827 7.81610 0.080331 0.055311 -0.048448
2.14727 17.26482 4.20880 -0.323398 -0.379296 0.296078
4.15474 17.23400 9.51472 0.044826 -0.012310 0.242120
1.07018 16.81525 6.30217 -0.274761 0.161355 0.107344
3.33859 19.95580 7.17026 -0.117944 2.140320 0.292020
4.30407 17.12500 5.06448 -0.366328 -1.063530 0.113388
-----------------------------------------------------------------------------------
total drift: 0.072966 0.024864 0.083156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3616530012 eV
energy without entropy= -445.2984827242 energy(sigma->0) = -445.34059624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.920 0.166 1.789
6 0.710 0.928 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.596 0.877 0.440 1.914
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.059 1.700
16 0.715 0.911 0.152 1.779
17 0.705 0.892 0.167 1.765
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.705 0.917 0.165 1.787
27 0.711 0.911 0.149 1.771
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.928 0.058 1.714
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.912 0.153 1.780
37 0.706 0.904 0.170 1.780
38 0.726 0.922 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.630 0.963 0.495 2.088
43 1.243 2.937 0.005 4.186
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.234 2.956 0.007 4.197
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.943 0.009 4.195
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.972 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.009 0.001 0.154
74 1.023 2.043 0.007 3.073
75 1.474 3.751 0.006 5.232
76 1.474 3.746 0.005 5.225
77 1.475 3.749 0.006 5.230
78 1.470 3.755 0.004 5.229
79 1.470 3.766 0.008 5.244
80 1.486 3.667 0.003 5.157
--------------------------------------------------
tot 61.82 110.28 4.98 177.08
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 842.179
User time (sec): 840.367
System time (sec): 1.812
Elapsed time (sec): 842.206
Maximum memory used (kb): 1578596.
Average memory used (kb): N/A
Minor page faults: 174644
Major page faults: 0
Voluntary context switches: 8992