./iterations/neb0_image08_iter13_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 10:54:38
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 0.099 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 0.306- 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 0.659 0.520- 76 1.62 78 1.71 43 1.71 74 1.74 80 1.84
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 1.67 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.823- 48 1.66 16 2.37 20 2.38 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- 18 2.38 38 2.38 17 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 0.540 0.434- 43 1.65 6 2.35 27 2.37 38 2.38
27 0.607 0.542 0.313- 52 1.68 26 2.37 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 37 2.38 17 2.38
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 26 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 0.598 0.661 0.744- 75 1.59 77 1.59 56 1.64 74 1.70
43 0.334 0.592 0.526- 26 1.65 11 1.71
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 0.604 0.777- 63 0.97 17 1.66
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 1.67
56 0.595 0.596 0.743- 37 1.63 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 0.708- 48 0.97
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 0.533- 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 0.751 0.647- 79 0.97
74 0.450 0.688 0.644- 42 1.70 11 1.74
75 0.794 0.680 0.721- 42 1.59
76 0.278 0.681 0.387- 11 1.62
77 0.542 0.681 0.878- 42 1.59
78 0.138 0.664 0.582- 11 1.71
79 0.435 0.789 0.662- 73 0.97
80 0.564 0.676 0.468- 11 1.84
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)
0.849355740 0.307878580 0.062544100
0.849975660 0.385328820 0.444346080
0.099278950 0.307593570 0.192394150
0.099487420 0.383581960 0.317598500
0.859943420 0.542665600 0.438156710
0.102878080 0.537647360 0.305515320
0.847111460 0.459130030 0.066576530
0.845719060 0.229957160 0.442175050
0.099294270 0.458636730 0.192016420
0.095453460 0.229176610 0.313731920
0.342751620 0.659071170 0.520249580
0.849945510 0.308210280 0.565072190
0.849321320 0.384608100 0.938988880
0.099588010 0.309445630 0.694565760
0.100564870 0.388014670 0.813041080
0.852026580 0.537461650 0.950319730
0.103059350 0.541060650 0.822772600
0.851229920 0.464397620 0.560381890
0.845709570 0.229192050 0.942499530
0.100913750 0.466156440 0.690420520
0.095871350 0.230366320 0.814985990
0.349406540 0.307909780 0.062690630
0.350078780 0.384686430 0.443420310
0.599442920 0.308116930 0.192367660
0.600486800 0.384175530 0.317846260
0.350056470 0.539677590 0.434015500
0.606825080 0.541845630 0.312980670
0.353791150 0.458905230 0.068750050
0.345335230 0.229590940 0.442032760
0.601820260 0.461339570 0.199651670
0.595611110 0.229640080 0.313975150
0.348883810 0.307799670 0.564876690
0.351263760 0.384743860 0.939595850
0.599320240 0.308627930 0.693395430
0.600179350 0.386745810 0.812059830
0.353357710 0.537078720 0.952797840
0.600744180 0.541173120 0.820042230
0.351399880 0.463134890 0.561091390
0.345870230 0.229220600 0.942659490
0.601332120 0.464910700 0.690731510
0.595682420 0.229949290 0.814722130
0.597775110 0.661288180 0.743959050
0.334484230 0.591607400 0.525824050
0.113121430 0.589575450 0.209068710
0.334625270 0.178038510 0.540414720
0.084356050 0.177424840 0.215949090
0.363391180 0.589503850 0.046550650
0.111071820 0.603700400 0.777456540
0.334635660 0.177704400 0.041057670
0.084815910 0.179792710 0.713965980
0.869076700 0.591821640 0.537848360
0.616831350 0.591175280 0.209313500
0.834386980 0.178529220 0.540869900
0.584803570 0.177979080 0.215900060
0.862108920 0.590115300 0.043515390
0.594696570 0.596453630 0.742624450
0.834661800 0.177685980 0.040911260
0.584533070 0.179132970 0.714364920
0.012966290 0.594221140 0.149268860
0.933561770 0.175271590 0.601075500
0.183355150 0.173897530 0.155820180
0.263021040 0.594046810 0.106948690
0.094881200 0.627095970 0.707539940
0.933638980 0.174086560 0.101060780
0.184320420 0.175991690 0.654171660
0.952091580 0.621515780 0.533203220
0.514884900 0.595344290 0.150422200
0.433623110 0.174712450 0.600709750
0.683782640 0.174370960 0.155767490
0.763199840 0.594166160 0.105466490
0.433663500 0.174209230 0.101183710
0.683875210 0.175638030 0.654327410
0.442794110 0.751047680 0.647055810
0.450393970 0.687833280 0.644303740
0.793694620 0.679889820 0.721004030
0.278437840 0.681318390 0.387474300
0.542187110 0.680536160 0.878375880
0.138497590 0.664082560 0.581744430
0.435485310 0.788604170 0.661836330
0.563943470 0.676171990 0.467841060
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)
0.84935574 0.30787858 0.06254410
0.84997566 0.38532882 0.44434608
0.09927895 0.30759357 0.19239415
0.09948742 0.38358196 0.31759850
0.85994342 0.54266560 0.43815671
0.10287808 0.53764736 0.30551532
0.84711146 0.45913003 0.06657653
0.84571906 0.22995716 0.44217505
0.09929427 0.45863673 0.19201642
0.09545346 0.22917661 0.31373192
0.34275162 0.65907117 0.52024958
0.84994551 0.30821028 0.56507219
0.84932132 0.38460810 0.93898888
0.09958801 0.30944563 0.69456576
0.10056487 0.38801467 0.81304108
0.85202658 0.53746165 0.95031973
0.10305935 0.54106065 0.82277260
0.85122992 0.46439762 0.56038189
0.84570957 0.22919205 0.94249953
0.10091375 0.46615644 0.69042052
0.09587135 0.23036632 0.81498599
0.34940654 0.30790978 0.06269063
0.35007878 0.38468643 0.44342031
0.59944292 0.30811693 0.19236766
0.60048680 0.38417553 0.31784626
0.35005647 0.53967759 0.43401550
0.60682508 0.54184563 0.31298067
0.35379115 0.45890523 0.06875005
0.34533523 0.22959094 0.44203276
0.60182026 0.46133957 0.19965167
0.59561111 0.22964008 0.31397515
0.34888381 0.30779967 0.56487669
0.35126376 0.38474386 0.93959585
0.59932024 0.30862793 0.69339543
0.60017935 0.38674581 0.81205983
0.35335771 0.53707872 0.95279784
0.60074418 0.54117312 0.82004223
0.35139988 0.46313489 0.56109139
0.34587023 0.22922060 0.94265949
0.60133212 0.46491070 0.69073151
0.59568242 0.22994929 0.81472213
0.59777511 0.66128818 0.74395905
0.33448423 0.59160740 0.52582405
0.11312143 0.58957545 0.20906871
0.33462527 0.17803851 0.54041472
0.08435605 0.17742484 0.21594909
0.36339118 0.58950385 0.04655065
0.11107182 0.60370040 0.77745654
0.33463566 0.17770440 0.04105767
0.08481591 0.17979271 0.71396598
0.86907670 0.59182164 0.53784836
0.61683135 0.59117528 0.20931350
0.83438698 0.17852922 0.54086990
0.58480357 0.17797908 0.21590006
0.86210892 0.59011530 0.04351539
0.59469657 0.59645363 0.74262445
0.83466180 0.17768598 0.04091126
0.58453307 0.17913297 0.71436492
0.01296629 0.59422114 0.14926886
0.93356177 0.17527159 0.60107550
0.18335515 0.17389753 0.15582018
0.26302104 0.59404681 0.10694869
0.09488120 0.62709597 0.70753994
0.93363898 0.17408656 0.10106078
0.18432042 0.17599169 0.65417166
0.95209158 0.62151578 0.53320322
0.51488490 0.59534429 0.15042220
0.43362311 0.17471245 0.60070975
0.68378264 0.17437096 0.15576749
0.76319984 0.59416616 0.10546649
0.43366350 0.17420923 0.10118371
0.68387521 0.17563803 0.65432741
0.44279411 0.75104768 0.64705581
0.45039397 0.68783328 0.64430374
0.79369462 0.67988982 0.72100403
0.27843784 0.68131839 0.38747430
0.54218711 0.68053616 0.87837588
0.13849759 0.66408256 0.58174443
0.43548531 0.78860417 0.66183633
0.56394347 0.67617199 0.46784106
position of ions in cartesian coordinates (Angst):
6.50869797 7.79739449 0.67780667
6.51344848 9.75891476 4.81549400
0.76078452 7.79017627 2.08502543
0.76238205 9.71467344 3.44189752
6.58983242 13.74365752 4.74841819
0.78836501 13.61656457 3.31094896
6.49149983 11.62801897 0.72150717
6.48082973 5.82394103 4.79196598
0.76090192 11.61552555 2.08093187
0.73146941 5.80417266 3.39999439
2.62653994 16.69176827 5.63807996
6.51321744 7.80579519 6.12383424
6.50843421 9.74066166 10.17606663
0.76315288 7.83708191 7.52718973
0.77063866 9.82693714 8.81113757
6.52916489 13.61186124 10.29886200
0.78975410 13.70301023 8.91660059
6.52306000 11.76142700 6.07300424
6.48075701 5.80456370 10.21411246
0.77331216 11.80597123 7.48226668
0.73467174 5.83430349 8.83221507
2.67753726 7.79818467 0.67939466
2.68268870 9.74264546 4.80546119
4.59359104 7.80343099 2.08473835
4.60159040 9.72970631 3.44458256
2.68251774 13.66798258 4.70353882
4.65016127 13.72289079 3.39185290
2.71113696 11.62232564 0.74506217
2.64633840 5.81466606 4.79042395
4.61180883 11.68397822 2.16367706
4.56422750 5.81591059 3.40263033
2.67353152 7.79539600 6.12171556
2.69176932 9.74409995 10.18264452
4.59265093 7.81637268 7.51450656
4.59923438 9.79480173 8.80050351
2.70781547 13.60216308 10.32571792
4.60356273 13.70585867 8.88701086
2.69281242 11.72944685 6.08069328
2.65043816 5.80528676 10.21584598
4.60806817 11.77442137 7.48563696
4.56477395 5.82374171 8.82935555
4.58081045 16.74791670 8.06247765
2.56318610 14.98316733 5.69849194
0.86686083 14.93170576 2.26573197
2.56426691 4.50903891 5.85661483
0.64642885 4.49349698 2.34029644
2.78470295 14.92989241 0.50448150
0.85115446 15.28943707 8.42549866
2.56434653 4.50057718 0.44495264
0.64995280 4.55346613 7.73743496
6.65982166 14.98859322 5.82880252
4.72684032 14.97222338 2.26838482
6.39399087 4.52146673 5.86154773
4.48140824 4.50753378 2.33976508
6.60642686 14.94537811 0.47158760
4.55721929 15.10590392 8.04801425
6.39609684 4.50011067 0.44336596
4.47933537 4.53675742 7.74175837
0.09936198 15.04936344 1.61766545
7.15397720 4.43896334 6.51401147
1.40506885 4.40416362 1.68866380
2.01555653 15.04494832 1.15903076
0.72708412 15.88195796 7.66779429
7.15456887 4.40895104 1.09522195
1.41246581 4.45720074 7.08942836
7.29597299 15.74063295 5.77846193
3.94561448 15.07780856 1.63016449
3.32289725 4.42480245 6.51004775
5.23989475 4.41615381 1.68809279
5.84847669 15.04797100 1.14296777
3.32320677 4.41205780 1.09655417
5.24060412 4.44824388 7.09111627
3.39317554 19.02118375 7.01231205
3.45141403 17.42020322 6.98248715
6.08216124 17.21902556 7.81370813
2.13369701 17.25520581 4.19915973
4.15483404 17.23539490 9.51918779
1.06132088 16.81868773 6.30451564
3.33716748 19.97234693 7.17249239
4.32155520 17.12486705 5.07011521
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2353
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 : 1696
total energy-change (2. order) : 0.2101126E+04 (-0.1160183E+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 = 23898.04439100
-Hartree energ DENC = -38077.52486158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06507167
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00280764
eigenvalues EBANDS = -529.54881914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.12594248 eV
energy without entropy = 2101.12313484 energy(sigma->0) = 2101.12500660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240736E+04 (-0.2151289E+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 = 23898.04439100
-Hartree energ DENC = -38077.52486158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06507167
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01208447
eigenvalues EBANDS = -2770.29388283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60984439 eV
energy without entropy = -139.62192886 energy(sigma->0) = -139.61387254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3260582E+03 (-0.3226078E+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 = 23898.04439100
-Hartree energ DENC = -38077.52486158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06507167
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02252709
eigenvalues EBANDS = -3096.31751626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.66808937 eV
energy without entropy = -465.64556228 energy(sigma->0) = -465.66058034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1256926E+02 (-0.1251853E+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 = 23898.04439100
-Hartree energ DENC = -38077.52486158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06507167
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02229044
eigenvalues EBANDS = -3108.88700951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.23734597 eV
energy without entropy = -478.21505553 energy(sigma->0) = -478.22991582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4878737E+00 (-0.4876502E+00)
number of electron 325.9999834 magnetization
augmentation part 12.2199794 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44507E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38077.52486158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06507167
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02234879
eigenvalues EBANDS = -3109.37482484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.72521965 eV
energy without entropy = -478.70287086 energy(sigma->0) = -478.71777006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3100140E+02 (-0.1449919E+02)
number of electron 325.9999859 magnetization
augmentation part 9.3959619 magnetization
Broyden mixing:
rms(total) = 0.26941E+01 rms(broyden)= 0.26919E+01
rms(prec ) = 0.27492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38482.91119989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39525467
PAW double counting = 19844.34033873 -19175.38969691
entropy T*S EENTRO = 0.02256964
eigenvalues EBANDS = -2693.10735549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.72382406 eV
energy without entropy = -447.74639369 energy(sigma->0) = -447.73134727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5908281E+00 (-0.2764961E+01)
number of electron 325.9999842 magnetization
augmentation part 9.1132547 magnetization
Broyden mixing:
rms(total) = 0.13391E+01 rms(broyden)= 0.13369E+01
rms(prec ) = 0.14071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
1.1900 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38529.32222933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22611798
PAW double counting = 26727.81171316 -26058.76740907
entropy T*S EENTRO = -0.00805780
eigenvalues EBANDS = -2649.99939611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.13299598 eV
energy without entropy = -447.12493818 energy(sigma->0) = -447.13031005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1648280E+00 (-0.7513247E+00)
number of electron 325.9999860 magnetization
augmentation part 8.9803041 magnetization
Broyden mixing:
rms(total) = 0.98223E+00 rms(broyden)= 0.97914E+00
rms(prec ) = 0.10529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
1.2821 1.2821 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38537.28475911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87733588
PAW double counting = 30626.36813879 -29957.03838198
entropy T*S EENTRO = 0.02104825
eigenvalues EBANDS = -2645.16747101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.29782398 eV
energy without entropy = -447.31887224 energy(sigma->0) = -447.30484007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1873268E+01 (-0.1973877E+00)
number of electron 325.9999857 magnetization
augmentation part 9.2060769 magnetization
Broyden mixing:
rms(total) = 0.35122E+00 rms(broyden)= 0.35067E+00
rms(prec ) = 0.36692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.1808 1.0210 1.0210 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38550.48108454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11942678
PAW double counting = 32651.99165688 -31982.40993584
entropy T*S EENTRO = -0.05238937
eigenvalues EBANDS = -2631.51849465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42455552 eV
energy without entropy = -445.37216615 energy(sigma->0) = -445.40709240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1658119E+00 (-0.2586047E+00)
number of electron 325.9999843 magnetization
augmentation part 9.4454895 magnetization
Broyden mixing:
rms(total) = 0.58999E+00 rms(broyden)= 0.58674E+00
rms(prec ) = 0.66622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.2970 0.9760 0.9760 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38581.16139912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72868684
PAW double counting = 34468.71190138 -33799.14691474
entropy T*S EENTRO = -0.01131483
eigenvalues EBANDS = -2603.63759211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59036739 eV
energy without entropy = -445.57905255 energy(sigma->0) = -445.58659577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3724360E-02 (-0.5343744E+00)
number of electron 325.9999858 magnetization
augmentation part 9.0808902 magnetization
Broyden mixing:
rms(total) = 0.44901E+00 rms(broyden)= 0.44271E+00
rms(prec ) = 0.50966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
2.3023 1.0809 1.0809 0.7386 0.4481 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38586.05973657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39830831
PAW double counting = 34822.77055790 -34153.36382199
entropy T*S EENTRO = -0.01033328
eigenvalues EBANDS = -2599.24788261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58664303 eV
energy without entropy = -445.57630975 energy(sigma->0) = -445.58319860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.7847552E-01 (-0.3257865E+00)
number of electron 325.9999845 magnetization
augmentation part 9.3401364 magnetization
Broyden mixing:
rms(total) = 0.43909E+00 rms(broyden)= 0.43480E+00
rms(prec ) = 0.49847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
2.3459 1.5061 0.9418 0.9418 0.9628 0.3955 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38588.68365989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37663359
PAW double counting = 34694.58651413 -34025.09806280
entropy T*S EENTRO = -0.03687483
eigenvalues EBANDS = -2596.57898291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50816750 eV
energy without entropy = -445.47129267 energy(sigma->0) = -445.49587589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.8780457E-01 (-0.1457624E+00)
number of electron 325.9999856 magnetization
augmentation part 9.1551238 magnetization
Broyden mixing:
rms(total) = 0.17222E+00 rms(broyden)= 0.16693E+00
rms(prec ) = 0.19076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.4645 2.2078 0.9448 0.9448 0.7619 0.5748 0.5748 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38589.55069250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56485937
PAW double counting = 34658.04457374 -33988.52321780
entropy T*S EENTRO = -0.03924303
eigenvalues EBANDS = -2595.84290792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42036294 eV
energy without entropy = -445.38111990 energy(sigma->0) = -445.40728193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1756460E-01 (-0.4436007E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1497842 magnetization
Broyden mixing:
rms(total) = 0.17825E+00 rms(broyden)= 0.17807E+00
rms(prec ) = 0.20278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.4418 2.4418 0.8285 0.8285 0.9057 0.9057 0.6858 0.4755 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.36380435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66361919
PAW double counting = 34575.30958791 -33905.74243740
entropy T*S EENTRO = -0.03869356
eigenvalues EBANDS = -2595.19246453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43792753 eV
energy without entropy = -445.39923398 energy(sigma->0) = -445.42502968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2143951E-01 (-0.3736666E-02)
number of electron 325.9999852 magnetization
augmentation part 9.2140665 magnetization
Broyden mixing:
rms(total) = 0.36102E-01 rms(broyden)= 0.32151E-01
rms(prec ) = 0.38866E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.6740 2.4408 0.9036 0.9036 0.8950 0.8950 0.7065 0.7065 0.4663 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.98113344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67261977
PAW double counting = 34504.30639803 -33834.72173556
entropy T*S EENTRO = -0.06809040
eigenvalues EBANDS = -2594.55081163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41648802 eV
energy without entropy = -445.34839762 energy(sigma->0) = -445.39379122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6490368E-02 (-0.8904043E-03)
number of electron 325.9999852 magnetization
augmentation part 9.2169928 magnetization
Broyden mixing:
rms(total) = 0.36534E-01 rms(broyden)= 0.36381E-01
rms(prec ) = 0.42490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.6659 2.5197 1.0744 1.0437 1.0437 0.7692 0.7692 0.6244 0.6244 0.4718
0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.28707581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69633375
PAW double counting = 34472.80633563 -33803.21809990
entropy T*S EENTRO = -0.06973801
eigenvalues EBANDS = -2594.27699924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42297839 eV
energy without entropy = -445.35324038 energy(sigma->0) = -445.39973239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1092602E-02 (-0.7290526E-04)
number of electron 325.9999852 magnetization
augmentation part 9.2148077 magnetization
Broyden mixing:
rms(total) = 0.27482E-01 rms(broyden)= 0.27480E-01
rms(prec ) = 0.32208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.9019 2.4154 1.4222 1.0151 1.0151 0.8449 0.8449 0.6796 0.6796 0.6753
0.4727 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.37227979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70232876
PAW double counting = 34450.91701871 -33781.33172798
entropy T*S EENTRO = -0.06913833
eigenvalues EBANDS = -2594.19653756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42407099 eV
energy without entropy = -445.35493266 energy(sigma->0) = -445.40102488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2087854E-02 (-0.3215766E-03)
number of electron 325.9999853 magnetization
augmentation part 9.1977075 magnetization
Broyden mixing:
rms(total) = 0.30719E-01 rms(broyden)= 0.30290E-01
rms(prec ) = 0.34840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
3.1815 2.3072 1.9255 1.0660 1.0660 0.8114 0.8114 0.8430 0.6630 0.6630
0.3274 0.4660 0.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.27129086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71543649
PAW double counting = 34442.37671155 -33772.79688606
entropy T*S EENTRO = -0.06270057
eigenvalues EBANDS = -2594.31369460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42615885 eV
energy without entropy = -445.36345827 energy(sigma->0) = -445.40525866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1586337E-02 (-0.6910134E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2026654 magnetization
Broyden mixing:
rms(total) = 0.14069E-01 rms(broyden)= 0.14058E-01
rms(prec ) = 0.16176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
3.1427 2.4316 2.4316 1.2285 1.0467 1.0467 0.8255 0.8255 0.3274 0.4683
0.6869 0.6869 0.6952 0.6952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.34877591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72422652
PAW double counting = 34438.16705664 -33768.58705890
entropy T*S EENTRO = -0.06470820
eigenvalues EBANDS = -2594.24475054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42774518 eV
energy without entropy = -445.36303698 energy(sigma->0) = -445.40617578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1952646E-02 (-0.6211862E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2087588 magnetization
Broyden mixing:
rms(total) = 0.56066E-02 rms(broyden)= 0.53562E-02
rms(prec ) = 0.65444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
3.6793 2.7857 2.4326 1.0568 1.0568 0.8396 0.8396 1.0885 0.9548 0.3274
0.4681 0.7073 0.7073 0.6945 0.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.24919676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71790705
PAW double counting = 34440.63417054 -33771.05323602
entropy T*S EENTRO = -0.06673099
eigenvalues EBANDS = -2594.33887686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42969783 eV
energy without entropy = -445.36296684 energy(sigma->0) = -445.40745416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1314341E-02 (-0.2066909E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2089761 magnetization
Broyden mixing:
rms(total) = 0.56868E-02 rms(broyden)= 0.56787E-02
rms(prec ) = 0.65825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
4.3675 2.8545 2.3508 1.4802 1.1850 1.1850 0.8340 0.8340 0.9458 0.9458
0.8815 0.3274 0.6698 0.6698 0.4681 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.18716536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71893671
PAW double counting = 34440.93962697 -33771.35982271
entropy T*S EENTRO = -0.06669899
eigenvalues EBANDS = -2594.40215400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43101217 eV
energy without entropy = -445.36431318 energy(sigma->0) = -445.40877917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5763019E-03 (-0.1179341E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2081424 magnetization
Broyden mixing:
rms(total) = 0.27586E-02 rms(broyden)= 0.27492E-02
rms(prec ) = 0.31131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
5.8788 2.9775 2.4646 2.0193 1.1419 1.0199 1.0199 0.8369 0.8369 1.0059
1.0059 0.3274 0.4681 0.6734 0.6734 0.7177 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.07214921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71823504
PAW double counting = 34443.59826895 -33774.01746577
entropy T*S EENTRO = -0.06638599
eigenvalues EBANDS = -2594.51835669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43158847 eV
energy without entropy = -445.36520248 energy(sigma->0) = -445.40945981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2142013E-03 (-0.3965699E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2062382 magnetization
Broyden mixing:
rms(total) = 0.34632E-02 rms(broyden)= 0.34175E-02
rms(prec ) = 0.39635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
6.4168 2.9451 2.3399 2.3399 1.2624 1.2624 0.8353 0.8353 0.9581 0.9581
0.9645 0.9645 0.3274 0.4681 0.6728 0.6728 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38591.00843591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71913062
PAW double counting = 34447.42178815 -33777.84055918
entropy T*S EENTRO = -0.06574183
eigenvalues EBANDS = -2594.58424974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43180267 eV
energy without entropy = -445.36606084 energy(sigma->0) = -445.40988873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7554574E-04 (-0.3445793E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2077879 magnetization
Broyden mixing:
rms(total) = 0.21449E-02 rms(broyden)= 0.21089E-02
rms(prec ) = 0.24131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
6.9666 2.9907 2.4452 2.4452 1.1854 1.1854 1.0405 1.0405 0.8379 0.8379
0.9939 0.9939 0.3274 0.4681 0.6733 0.6733 0.8414 0.7505 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.97929631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71836163
PAW double counting = 34446.79956907 -33777.21758914
entropy T*S EENTRO = -0.06631981
eigenvalues EBANDS = -2594.61286887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43187822 eV
energy without entropy = -445.36555841 energy(sigma->0) = -445.40977162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5457516E-04 (-0.5869911E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2076139 magnetization
Broyden mixing:
rms(total) = 0.14726E-02 rms(broyden)= 0.14724E-02
rms(prec ) = 0.16794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
7.2965 2.9490 2.4067 2.4067 1.4530 1.1317 1.1317 0.8354 0.8354 0.9930
0.9930 0.3274 0.9266 0.9266 0.9025 0.4681 0.6726 0.6726 0.7451 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.94180593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71782546
PAW double counting = 34446.67145684 -33777.08966560
entropy T*S EENTRO = -0.06624401
eigenvalues EBANDS = -2594.64976475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43193279 eV
energy without entropy = -445.36568879 energy(sigma->0) = -445.40985146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2254753E-04 (-0.4440436E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2071619 magnetization
Broyden mixing:
rms(total) = 0.27945E-03 rms(broyden)= 0.25431E-03
rms(prec ) = 0.29656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
7.3240 2.8558 2.4610 2.4610 1.4088 1.4088 1.1271 1.1271 0.8372 0.8372
1.0212 1.0212 0.3274 0.9200 0.9200 0.4681 0.6728 0.6728 0.7859 0.7601
0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.92317136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71791358
PAW double counting = 34446.45745402 -33776.87623619
entropy T*S EENTRO = -0.06609692
eigenvalues EBANDS = -2594.66808367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43195534 eV
energy without entropy = -445.36585842 energy(sigma->0) = -445.40992303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1786475E-04 (-0.3716999E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2067005 magnetization
Broyden mixing:
rms(total) = 0.14918E-02 rms(broyden)= 0.14829E-02
rms(prec ) = 0.16991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
7.4482 2.9326 2.4308 2.4308 1.9329 1.0596 1.0596 1.1761 1.1761 1.0806
1.0806 0.8352 0.8352 1.0773 0.3274 0.4681 0.8340 0.8340 0.6729 0.6729
0.7197 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.90732194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71786724
PAW double counting = 34446.35017079 -33776.76884799
entropy T*S EENTRO = -0.06593752
eigenvalues EBANDS = -2594.68416900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43197321 eV
energy without entropy = -445.36603569 energy(sigma->0) = -445.40999403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2505190E-04 (-0.1660790E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2069103 magnetization
Broyden mixing:
rms(total) = 0.77661E-03 rms(broyden)= 0.77565E-03
rms(prec ) = 0.88247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
7.6680 3.0565 3.0565 2.3863 2.3863 1.1320 1.1320 1.1482 1.1482 0.8360
0.8360 0.3274 0.9992 0.9992 0.9750 0.9750 0.9528 0.4681 0.6734 0.6734
0.7774 0.7774 0.7470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.88455007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71778649
PAW double counting = 34446.40206799 -33776.82078014
entropy T*S EENTRO = -0.06601185
eigenvalues EBANDS = -2594.70677589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43199826 eV
energy without entropy = -445.36598641 energy(sigma->0) = -445.40999431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1379601E-04 (-0.1752696E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2072252 magnetization
Broyden mixing:
rms(total) = 0.31688E-03 rms(broyden)= 0.30014E-03
rms(prec ) = 0.34634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
7.7058 3.5159 2.9052 2.2766 2.2766 1.1712 1.1712 1.5753 1.0903 1.0903
0.8357 0.8357 1.0502 1.0502 0.3274 0.4681 0.6729 0.6729 1.0188 0.8411
0.8411 0.9162 0.7303 0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.86669656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71758211
PAW double counting = 34446.30840691 -33776.72704979
entropy T*S EENTRO = -0.06613049
eigenvalues EBANDS = -2594.72438944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43201205 eV
energy without entropy = -445.36588157 energy(sigma->0) = -445.40996856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5285565E-05 (-0.4926372E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2072252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23898.04439100
-Hartree energ DENC = -38590.85251476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71729667
PAW double counting = 34446.30342274 -33776.72207210
entropy T*S EENTRO = -0.06609701
eigenvalues EBANDS = -2594.73831808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43201734 eV
energy without entropy = -445.36592033 energy(sigma->0) = -445.40998500
--------------------------------------------------------------------------------------------------------
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 -89.8461 2 -89.8582 3 -89.8420 4 -89.8395 5 -89.9570
6 -89.9419 7 -89.7072 8 -90.1943 9 -89.7085 10 -90.1864
11 -90.2959 12 -89.8167 13 -89.8546 14 -89.8439 15 -89.9345
16 -90.0743 17 -90.1137 18 -89.8326 19 -90.1786 20 -89.8845
21 -90.1932 22 -89.8471 23 -89.8663 24 -89.8485 25 -89.8284
26 -89.9566 27 -90.0202 28 -89.7104 29 -90.1949 30 -89.7343
31 -90.1913 32 -89.8166 33 -89.8647 34 -89.8275 35 -89.8990
36 -90.0620 37 -90.2183 38 -89.8483 39 -90.1795 40 -89.8888
41 -90.1906 42 -90.3250 43 -76.1903 44 -76.7417 45 -76.9664
46 -76.9690 47 -76.7017 48 -76.0996 49 -76.9714 50 -76.9754
51 -76.3174 52 -76.7479 53 -76.9629 54 -76.9702 55 -76.7352
56 -76.6646 57 -76.9719 58 -76.9646 59 -39.9269 60 -40.2786
61 -40.3066 62 -39.8052 63 -39.8975 64 -40.3037 65 -40.2794
66 -39.9925 67 -39.8693 68 -40.2858 69 -40.3042 70 -39.8278
71 -40.3061 72 -40.2724 73 -37.8359 74 -68.5676 75 -80.5618
76 -79.7743 77 -80.4682 78 -80.2424 79 -77.9193 80 -79.4283
E-fermi : -0.8820 XC(G=0): -5.5314 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9522 2.00000
2 -24.4910 2.00000
3 -24.4467 2.00000
4 -23.8014 2.00000
5 -22.8856 2.00000
6 -22.2569 2.00000
7 -21.7072 2.00000
8 -21.6641 2.00000
9 -21.5523 2.00000
10 -21.1783 2.00000
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14 -20.9696 2.00000
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17 -20.7173 2.00000
18 -20.6783 2.00000
19 -20.5490 2.00000
20 -20.3761 2.00000
21 -20.2076 2.00000
22 -20.0764 2.00000
23 -15.2767 2.00000
24 -12.3606 2.00000
25 -11.6752 2.00000
26 -11.3610 2.00000
27 -11.2870 2.00000
28 -10.9552 2.00000
29 -10.8799 2.00000
30 -10.7325 2.00000
31 -10.5806 2.00000
32 -10.4287 2.00000
33 -10.4009 2.00000
34 -10.3041 2.00000
35 -10.2767 2.00000
36 -10.2082 2.00000
37 -10.1138 2.00000
38 -10.0551 2.00000
39 -10.0357 2.00000
40 -9.9964 2.00000
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50 -8.8356 2.00000
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52 -8.6823 2.00000
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55 -8.3120 2.00000
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63 -7.5334 2.00000
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67 -6.9736 2.00000
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81 -5.8543 2.00000
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85 -5.6265 2.00000
86 -5.5920 2.00000
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93 -5.0894 2.00000
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96 -4.9917 2.00000
97 -4.9477 2.00000
98 -4.9089 2.00000
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100 -4.7884 2.00000
101 -4.7415 2.00000
102 -4.7068 2.00000
103 -4.6941 2.00000
104 -4.6571 2.00000
105 -4.6255 2.00000
106 -4.6078 2.00000
107 -4.5360 2.00000
108 -4.4912 2.00000
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110 -4.4283 2.00000
111 -4.4006 2.00000
112 -4.3747 2.00000
113 -4.3522 2.00000
114 -4.2939 2.00000
115 -4.1919 2.00000
116 -4.1357 2.00000
117 -4.1057 2.00000
118 -4.0952 2.00000
119 -4.0211 2.00000
120 -4.0132 2.00000
121 -3.9936 2.00000
122 -3.8312 2.00000
123 -3.7831 2.00000
124 -3.7666 2.00000
125 -3.7215 2.00000
126 -3.6796 2.00000
127 -3.6609 2.00000
128 -3.6148 2.00000
129 -3.5411 2.00000
130 -3.5017 2.00000
131 -3.4733 2.00000
132 -3.4266 2.00000
133 -3.3815 2.00000
134 -3.3524 2.00000
135 -3.1839 2.00000
136 -3.1595 2.00000
137 -3.1263 2.00000
138 -2.6224 2.00000
139 -2.6054 2.00000
140 -2.5492 2.00000
141 -2.4365 2.00000
142 -2.3481 2.00000
143 -2.3296 2.00000
144 -2.2986 2.00000
145 -2.2971 2.00000
146 -2.2437 2.00000
147 -2.2260 2.00000
148 -2.2242 2.00000
149 -2.2066 2.00000
150 -2.1658 2.00000
151 -2.1291 2.00000
152 -2.0984 2.00000
153 -2.0388 2.00000
154 -1.9628 2.00000
155 -1.9487 2.00000
156 -1.9288 2.00000
157 -1.8152 2.00000
158 -1.7512 2.00000
159 -1.6148 2.00000
160 -1.4443 2.00052
161 -1.0977 2.06290
162 -0.9397 1.46597
163 -0.8681 0.88255
164 -0.6190 -0.06869
165 0.3059 -0.00000
166 0.6321 -0.00000
167 0.6394 -0.00000
168 0.7048 -0.00000
169 0.7075 -0.00000
170 0.7102 -0.00000
171 0.8811 -0.00000
172 0.9121 -0.00000
173 0.9670 -0.00000
174 0.9824 -0.00000
175 1.0814 -0.00000
176 1.1881 -0.00000
177 1.2347 -0.00000
178 1.3683 -0.00000
179 1.5723 -0.00000
180 1.6067 -0.00000
181 1.6997 -0.00000
182 1.7204 -0.00000
183 2.0629 -0.00000
184 2.0767 -0.00000
185 2.1389 -0.00000
186 2.2210 -0.00000
187 2.2509 -0.00000
188 2.2904 -0.00000
189 2.3940 -0.00000
190 2.4290 -0.00000
191 2.4745 -0.00000
192 2.4808 -0.00000
193 2.5263 -0.00000
194 2.5534 -0.00000
195 2.5971 -0.00000
196 2.7971 -0.00000
197 2.8086 -0.00000
198 2.8701 -0.00000
199 2.9934 -0.00000
200 3.0969 -0.00000
201 3.1751 -0.00000
202 3.1830 -0.00000
203 3.2008 -0.00000
204 3.2329 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9508 2.00000
2 -24.4910 2.00000
3 -24.4464 2.00000
4 -23.8012 2.00000
5 -22.8846 2.00000
6 -22.2560 2.00000
7 -21.5511 2.00000
8 -21.5481 2.00000
9 -21.5179 2.00000
10 -21.5152 2.00000
11 -21.3846 2.00000
12 -21.3646 2.00000
13 -20.8594 2.00000
14 -20.8570 2.00000
15 -20.8198 2.00000
16 -20.8168 2.00000
17 -20.7170 2.00000
18 -20.5605 2.00000
19 -20.5369 2.00000
20 -20.5226 2.00000
21 -20.2101 2.00000
22 -20.0768 2.00000
23 -15.2756 2.00000
24 -11.8299 2.00000
25 -11.8278 2.00000
26 -11.1985 2.00000
27 -11.1855 2.00000
28 -10.9564 2.00000
29 -10.9430 2.00000
30 -10.8232 2.00000
31 -10.8193 2.00000
32 -10.6866 2.00000
33 -10.6458 2.00000
34 -10.5194 2.00000
35 -10.4919 2.00000
36 -10.3144 2.00000
37 -10.2903 2.00000
38 -10.2741 2.00000
39 -10.2555 2.00000
40 -9.7059 2.00000
41 -9.6994 2.00000
42 -9.6157 2.00000
43 -9.5594 2.00000
44 -9.5413 2.00000
45 -9.3934 2.00000
46 -9.3873 2.00000
47 -9.3830 2.00000
48 -9.2620 2.00000
49 -9.2499 2.00000
50 -8.6700 2.00000
51 -8.6460 2.00000
52 -8.6081 2.00000
53 -8.4562 2.00000
54 -8.4424 2.00000
55 -8.3616 2.00000
56 -8.2417 2.00000
57 -8.0346 2.00000
58 -7.7582 2.00000
59 -7.6699 2.00000
60 -7.5392 2.00000
61 -7.5321 2.00000
62 -7.4411 2.00000
63 -7.3811 2.00000
64 -7.3070 2.00000
65 -7.1108 2.00000
66 -6.9145 2.00000
67 -6.8642 2.00000
68 -6.8062 2.00000
69 -6.6828 2.00000
70 -6.6559 2.00000
71 -6.6135 2.00000
72 -6.4431 2.00000
73 -6.4182 2.00000
74 -6.3117 2.00000
75 -6.1883 2.00000
76 -6.0415 2.00000
77 -6.0068 2.00000
78 -5.9352 2.00000
79 -5.9016 2.00000
80 -5.8168 2.00000
81 -5.7895 2.00000
82 -5.6959 2.00000
83 -5.5663 2.00000
84 -5.5115 2.00000
85 -5.4915 2.00000
86 -5.4593 2.00000
87 -5.4316 2.00000
88 -5.3920 2.00000
89 -5.3706 2.00000
90 -5.3638 2.00000
91 -5.3111 2.00000
92 -5.2842 2.00000
93 -5.2321 2.00000
94 -5.1789 2.00000
95 -5.1051 2.00000
96 -5.0272 2.00000
97 -4.9998 2.00000
98 -4.9751 2.00000
99 -4.9537 2.00000
100 -4.9001 2.00000
101 -4.8817 2.00000
102 -4.8397 2.00000
103 -4.7901 2.00000
104 -4.7584 2.00000
105 -4.6944 2.00000
106 -4.6368 2.00000
107 -4.5459 2.00000
108 -4.5075 2.00000
109 -4.4990 2.00000
110 -4.4826 2.00000
111 -4.4500 2.00000
112 -4.4387 2.00000
113 -4.3277 2.00000
114 -4.3028 2.00000
115 -4.2860 2.00000
116 -4.2449 2.00000
117 -4.1860 2.00000
118 -4.1513 2.00000
119 -4.1060 2.00000
120 -4.0143 2.00000
121 -4.0047 2.00000
122 -3.9554 2.00000
123 -3.9143 2.00000
124 -3.8886 2.00000
125 -3.8136 2.00000
126 -3.7931 2.00000
127 -3.7490 2.00000
128 -3.7479 2.00000
129 -3.7109 2.00000
130 -3.6164 2.00000
131 -3.5911 2.00000
132 -3.3601 2.00000
133 -3.3359 2.00000
134 -3.3202 2.00000
135 -3.2853 2.00000
136 -3.2362 2.00000
137 -3.2166 2.00000
138 -3.1490 2.00000
139 -3.0918 2.00000
140 -3.0514 2.00000
141 -3.0158 2.00000
142 -2.9835 2.00000
143 -2.8955 2.00000
144 -2.8830 2.00000
145 -2.6111 2.00000
146 -2.5258 2.00000
147 -2.3334 2.00000
148 -2.3272 2.00000
149 -2.2325 2.00000
150 -2.2144 2.00000
151 -2.1895 2.00000
152 -2.1561 2.00000
153 -2.1364 2.00000
154 -2.1182 2.00000
155 -2.0512 2.00000
156 -2.0325 2.00000
157 -1.9994 2.00000
158 -1.8872 2.00000
159 -1.8654 2.00000
160 -1.8088 2.00000
161 -1.8005 2.00000
162 -1.6693 2.00000
163 -1.6641 2.00000
164 -0.8711 0.90723
165 0.3842 -0.00000
166 0.3980 -0.00000
167 0.8445 -0.00000
168 0.8499 -0.00000
169 1.5276 -0.00000
170 1.5750 -0.00000
171 1.6144 -0.00000
172 1.6248 -0.00000
173 1.6488 -0.00000
174 1.6624 -0.00000
175 1.7863 -0.00000
176 1.7959 -0.00000
177 1.9673 -0.00000
178 1.9965 -0.00000
179 2.1987 -0.00000
180 2.2137 -0.00000
181 2.2421 -0.00000
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183 2.3644 -0.00000
184 2.3723 -0.00000
185 2.3761 -0.00000
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202 3.5475 -0.00000
203 3.6070 -0.00000
204 3.6542 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9517 2.00000
2 -24.4906 2.00000
3 -24.4463 2.00000
4 -23.8011 2.00000
5 -22.8852 2.00000
6 -22.2564 2.00000
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soft charge-density along one line, spin component 1
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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 30110.04987-35826.97097 29614.89978 91.51705 35.51977 18.78757
Hartree 34507.64440-29450.69694 33533.87466 30.42635 40.70480 27.80455
E(xc) -1327.89786 -1329.29064 -1327.15202 0.29793 -0.13269 -0.20517
Local -68878.74877 61010.29449-67367.22515 -119.93449 -80.30436 -55.46347
n-local 891.90544 904.78167 908.97450 -0.61734 0.84892 3.18658
augment -22.47164 -20.36795 -24.56560 -0.38415 -0.09111 1.15749
Kinetic 4568.26677 4545.42267 4498.44422 -3.80756 4.19086 4.60521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6951269 -22.2710284 -18.1929424 -2.5022081 0.7361897 -0.1272227
in kB -5.1000611 -16.9651161 -13.8586047 -1.9060750 0.5607978 -0.0969128
external PRESSURE = -11.9745940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.405E+02 -.874E+02 0.311E+02 -.456E+02 0.884E+02 -.355E+02 0.509E+01 -.105E+01 0.443E+01 0.146E-04 -.222E-04 0.108E-03
-.413E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.810E+00 -.468E+01 -.448E-05 0.680E-04 -.203E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.470E+01 0.635E-05 -.434E-04 -.786E-05
0.395E+02 -.849E+02 -.280E+02 -.444E+02 0.860E+02 0.322E+02 0.492E+01 -.101E+01 -.430E+01 0.102E-04 0.107E-04 0.962E-04
0.167E+02 -.110E+03 0.203E+02 -.177E+02 0.115E+03 -.273E+02 0.101E+01 -.526E+01 0.626E+01 0.379E-04 0.755E-04 -.753E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 0.310E-05 -.393E-04 0.225E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.904E+00 0.464E+01 -.359E-05 0.669E-04 0.641E-05
-.281E+02 -.120E+03 0.233E+02 0.330E+02 0.126E+03 -.236E+02 -.495E+01 -.613E+01 0.196E+00 -.361E-04 -.811E-06 -.107E-04
0.372E+02 -.839E+02 0.294E+02 -.422E+02 0.848E+02 -.336E+02 0.510E+01 -.955E+00 0.430E+01 0.200E-04 -.273E-05 0.116E-03
-.414E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 -.684E-05 0.631E-04 -.225E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 0.888E-07 -.434E-04 -.613E-05
0.328E+02 -.843E+02 -.322E+02 -.376E+02 0.852E+02 0.365E+02 0.481E+01 -.921E+00 -.437E+01 -.304E-05 0.122E-05 0.833E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 0.998E-06 -.434E-04 0.207E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.850E+00 0.465E+01 -.913E-05 0.673E-04 0.559E-05
-.110E+01 -.565E+02 0.103E+02 0.150E+01 0.491E+02 -.115E+02 -.422E+00 0.713E+01 0.125E+01 0.886E-05 -.178E-03 -.249E-04
0.352E+02 -.572E+03 -.717E+02 -.403E+02 0.586E+03 0.724E+02 0.489E+01 -.141E+02 -.692E+00 0.196E-03 -.156E-03 -.281E-03
-.207E+03 -.812E+03 -.681E+02 0.251E+03 0.828E+03 0.605E+02 -.448E+02 -.157E+02 0.766E+01 -.529E-03 0.132E-03 -.821E-03
0.111E+03 -.831E+03 0.346E+03 -.124E+03 0.848E+03 -.386E+03 0.125E+02 -.174E+02 0.400E+02 0.491E-03 -.329E-03 0.957E-03
0.495E+02 -.802E+03 -.330E+03 -.630E+02 0.818E+03 0.373E+03 0.136E+02 -.163E+02 -.431E+02 -.322E-03 0.134E-03 -.116E-02
0.189E+03 -.757E+03 -.226E+02 -.217E+03 0.767E+03 0.328E+02 0.281E+02 -.977E+01 -.103E+02 0.535E-03 0.221E-03 0.951E-04
0.206E+02 -.840E+03 -.385E+02 -.235E+02 0.888E+03 0.466E+02 0.286E+01 -.468E+02 -.805E+01 -.295E-05 -.733E-03 -.130E-03
-.231E+03 -.746E+03 0.250E+03 0.255E+03 0.755E+03 -.260E+03 -.247E+02 -.996E+01 0.103E+02 -.328E-03 -.363E-04 0.134E-02
-----------------------------------------------------------------------------------------------
-.943E+02 0.622E+02 0.464E+02 0.256E-12 0.682E-12 -.114E-12 0.944E+02 -.622E+02 -.463E+02 0.348E-03 0.481E-02 0.434E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50870 7.79739 0.67781 0.003201 0.001839 -0.014792
6.51345 9.75891 4.81549 0.005747 -0.009643 0.007448
0.76078 7.79018 2.08503 0.002181 -0.001058 0.019879
0.76238 9.71467 3.44190 -0.005856 0.000294 -0.010161
6.58983 13.74366 4.74842 -0.016646 0.129971 0.201070
0.78837 13.61656 3.31095 0.012355 0.020184 -0.089718
6.49150 11.62802 0.72151 -0.002144 -0.019732 -0.004898
6.48083 5.82394 4.79197 0.001586 -0.006169 0.017090
0.76090 11.61553 2.08093 -0.004953 0.014801 0.025255
0.73147 5.80417 3.39999 0.002260 -0.002588 -0.018195
2.62654 16.69177 5.63808 0.662915 0.053824 -0.330638
6.51322 7.80580 6.12383 0.001879 -0.004475 -0.013718
6.50843 9.74066 10.17607 0.009071 0.005250 0.013015
0.76315 7.83708 7.52719 0.002360 -0.004276 0.015794
0.77064 9.82694 8.81114 -0.009741 -0.022969 -0.005965
6.52916 13.61186 10.29886 -0.046740 0.007978 0.034032
0.78975 13.70301 8.91660 0.029217 1.516235 -0.509571
6.52306 11.76143 6.07300 -0.010850 0.012517 -0.028057
6.48076 5.80456 10.21411 0.000138 -0.000155 0.016343
0.77331 11.80597 7.48227 0.000544 -0.080589 -0.030532
0.73467 5.83430 8.83222 0.003457 0.000247 -0.020935
2.67754 7.79818 0.67939 0.000182 -0.000942 -0.015246
2.68269 9.74265 4.80546 -0.008064 0.010505 0.009002
4.59359 7.80343 2.08474 0.002476 -0.002012 0.021219
4.60159 9.72971 3.44458 0.005532 -0.014812 0.007224
2.68252 13.66798 4.70354 0.092558 0.510156 0.290802
4.65016 13.72289 3.39185 -0.012263 -0.029973 -0.164036
2.71114 11.62233 0.74506 0.001354 0.005763 -0.009953
2.64634 5.81467 4.79042 0.000805 -0.000174 0.018311
4.61181 11.68398 2.16368 0.028109 -0.059955 -0.046030
4.56423 5.81591 3.40263 0.000278 0.000174 -0.017756
2.67353 7.79540 6.12172 0.003391 0.002184 -0.023241
2.69177 9.74410 10.18264 -0.007525 0.007565 0.019923
4.59265 7.81637 7.51451 -0.000339 0.001635 0.023512
4.59923 9.79480 8.80050 0.001188 -0.001871 -0.008829
2.70782 13.60216 10.32572 0.026732 0.034171 0.018283
4.60356 13.70586 8.88701 -0.005171 -0.117774 0.055663
2.69281 11.72945 6.08069 0.000568 0.083972 -0.021752
2.65044 5.80529 10.21585 0.001319 -0.002938 0.016429
4.60807 11.77442 7.48564 0.009278 0.005765 0.033485
4.56477 5.82374 8.82936 0.003607 -0.001952 -0.019853
4.58081 16.74792 8.06248 -0.234706 0.228445 -0.096210
2.56319 14.98317 5.69849 0.519428 0.558787 -0.532402
0.86686 14.93171 2.26573 -0.036040 -0.033036 -0.015919
2.56427 4.50904 5.85661 0.003079 0.007469 -0.005749
0.64643 4.49350 2.34030 0.000862 0.001244 0.002491
2.78470 14.92989 0.50448 -0.032046 -0.036136 0.015582
0.85115 15.28944 8.42550 0.141556 -1.626477 1.333068
2.56435 4.50058 0.44495 0.000981 0.001103 -0.003213
0.64995 4.55347 7.73743 -0.000516 0.003110 0.002400
6.65982 14.98859 5.82880 0.047781 -0.117338 -0.114753
4.72684 14.97222 2.26838 -0.086699 -0.016487 0.078766
6.39399 4.52147 5.86155 0.002440 0.001402 -0.007008
4.48141 4.50753 2.33977 0.002323 0.003821 0.005090
6.60643 14.94538 0.47159 -0.052948 -0.019293 0.035785
4.55722 15.10590 8.04801 0.105203 -0.044495 0.048288
6.39610 4.50011 0.44337 0.000942 0.001529 -0.003361
4.47934 4.53676 7.74176 0.001679 0.000668 0.003779
0.09936 15.04936 1.61767 0.031469 -0.011725 0.034740
7.15398 4.43896 6.51401 0.000768 0.001254 -0.001155
1.40507 4.40416 1.68866 0.000718 -0.000370 0.000437
2.01556 15.04495 1.15903 0.044327 -0.007884 -0.043470
0.72708 15.88196 7.66779 -0.022726 0.160825 -0.689754
7.15457 4.40895 1.09522 0.001398 -0.001784 -0.001324
1.41247 4.45720 7.08943 0.001110 -0.000443 0.000260
7.29597 15.74063 5.77846 -0.101447 -0.053538 -0.110138
3.94561 15.07781 1.63016 0.051432 -0.028322 0.086813
3.32290 4.42480 6.51005 0.001665 0.001594 -0.003121
5.23989 4.41615 1.68809 0.000819 0.000331 -0.000228
5.84848 15.04797 1.14297 0.040265 0.005601 -0.043845
3.32321 4.41206 1.09655 -0.000103 0.000519 0.000237
5.24060 4.44824 7.09112 0.000341 -0.002332 0.000945
3.39318 19.02118 7.01231 -0.013667 -0.323710 0.093147
3.45141 17.42020 6.98249 -0.256986 -0.207470 -0.046184
6.08216 17.21903 7.81371 -0.101753 -0.017205 -0.008986
2.13370 17.25521 4.19916 -0.217739 -0.240935 0.263472
4.15483 17.23539 9.51919 0.108316 -0.071051 0.186019
1.06132 16.81869 6.30452 -0.075115 0.153735 -0.036914
3.33717 19.97235 7.17249 -0.029055 0.667301 0.024925
4.32156 17.12487 5.07012 -0.631350 -0.979678 0.087583
-----------------------------------------------------------------------------------
total drift: 0.062290 0.005251 0.088081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4320173399 eV
energy without entropy= -445.3659203286 energy(sigma->0) = -445.40998500
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.704 0.920 0.167 1.791
6 0.711 0.928 0.153 1.792
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 0.594 0.870 0.433 1.897
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 0.912 0.153 1.781
17 0.705 0.889 0.164 1.758
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.916 0.055 1.698
21 0.706 0.915 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.917 0.167 1.790
27 0.712 0.911 0.150 1.773
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.929 0.058 1.715
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 0.913 0.153 1.781
37 0.706 0.907 0.172 1.785
38 0.726 0.921 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.957 0.489 2.074
43 1.242 2.936 0.005 4.183
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.234 2.958 0.008 4.200
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 2.935 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 1.238 2.972 0.005 4.215
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 0.142
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 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.144
74 1.021 2.046 0.007 3.074
75 1.475 3.749 0.006 5.229
76 1.474 3.746 0.005 5.226
77 1.475 3.748 0.006 5.229
78 1.470 3.752 0.004 5.226
79 1.471 3.750 0.007 5.228
80 1.485 3.668 0.003 5.156
--------------------------------------------------
tot 61.81 110.24 4.97 177.02
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 835.738
User time (sec): 833.838
System time (sec): 1.900
Elapsed time (sec): 835.849
Maximum memory used (kb): 1601872.
Average memory used (kb): N/A
Minor page faults: 180825
Major page faults: 0
Voluntary context switches: 8950