./iterations/neb0_image09_iter17_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 11:51:10
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 0.850 0.308 0.062- 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 0.100 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 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
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 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.658 0.519- 76 1.62 43 1.72 74 1.73 80 1.74 78 1.77
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 0.310 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 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.39 36 2.40
18 0.851 0.465 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 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 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 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.63 6 2.36 38 2.38 27 2.38
27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39
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 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 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 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.38 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 0.602 0.465 0.690- 35 2.38 38 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 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.325 0.590 0.528- 26 1.63 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.62
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 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.66
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 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.536- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 1.00
74 0.450 0.688 0.641- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.267 0.682 0.393- 11 1.62
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.77
79 0.436 0.791 0.662- 73 1.00
80 0.554 0.658 0.454- 11 1.74
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)
0.849572730 0.308076260 0.062347580
0.850262340 0.385386400 0.444262660
0.099518090 0.307729280 0.192334010
0.099734420 0.383674930 0.317578800
0.860742840 0.543217990 0.439604410
0.102906060 0.537739620 0.304605780
0.846823680 0.459277700 0.066756700
0.845968340 0.230124960 0.442246480
0.099293980 0.458709540 0.191943250
0.095675160 0.229322210 0.313597680
0.346894550 0.657871510 0.518659110
0.850296160 0.308364220 0.565122630
0.849329650 0.384850860 0.938978040
0.099866950 0.309765610 0.694822880
0.100777250 0.388437240 0.813215720
0.852571010 0.537680240 0.950839560
0.104291090 0.542684190 0.820967160
0.851422930 0.464512830 0.559988600
0.845974490 0.229372810 0.942493990
0.101412540 0.466562700 0.690059740
0.096140340 0.230610400 0.814928750
0.349675540 0.308107900 0.062506640
0.350347520 0.384665550 0.443319930
0.599702590 0.308346710 0.192340460
0.600811500 0.384374520 0.317889240
0.349145490 0.540183700 0.435504870
0.606795150 0.542965790 0.313634620
0.354558010 0.459025550 0.069235030
0.345487580 0.229723200 0.442139340
0.602295680 0.461893780 0.200755210
0.595805120 0.229890270 0.313891000
0.349068830 0.307879030 0.564874660
0.351620150 0.384999850 0.939642680
0.599543050 0.308817170 0.693495630
0.600392210 0.387005570 0.811908090
0.354511620 0.537209400 0.953654130
0.601228670 0.541659300 0.818659360
0.351718360 0.463134660 0.560485240
0.346213470 0.229393110 0.942663180
0.601618850 0.465104880 0.690491940
0.595990380 0.230108270 0.814610740
0.593575410 0.662485690 0.742576150
0.325377590 0.590463320 0.527917320
0.113249440 0.589564680 0.208387960
0.334837800 0.178091990 0.540226220
0.084559060 0.177557690 0.215928920
0.363603640 0.589621820 0.046667680
0.109355420 0.604134770 0.780925000
0.334884550 0.177899720 0.041051760
0.085058740 0.180099560 0.713806710
0.874066390 0.591031830 0.540711550
0.617533180 0.591395980 0.208697000
0.834575980 0.178644920 0.540712850
0.585046550 0.178228150 0.215900770
0.861948940 0.590269150 0.043474720
0.595622610 0.596963130 0.742819010
0.834881960 0.177878750 0.040875760
0.584747830 0.179325140 0.714255470
0.013186840 0.594438730 0.148746140
0.933725960 0.175385210 0.600926650
0.183555340 0.174019140 0.155810280
0.263420630 0.594219480 0.107106100
0.107754150 0.626982790 0.705842660
0.933869810 0.174226920 0.100993130
0.184593100 0.176215980 0.654062410
0.953729690 0.621602520 0.535848190
0.515423370 0.595799460 0.150468600
0.433808690 0.174764510 0.600522710
0.684033260 0.174585270 0.155794950
0.763323330 0.594372280 0.105686450
0.433905720 0.174393500 0.101174260
0.684087030 0.175789890 0.654238120
0.441920790 0.751800860 0.646523510
0.450071560 0.688205610 0.641086750
0.790614190 0.680827790 0.721443060
0.266915450 0.682462000 0.393183460
0.539990130 0.680267400 0.878856880
0.138883890 0.662990090 0.587763680
0.436333700 0.790826140 0.662322320
0.553966600 0.658142750 0.453860700
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)
0.84957273 0.30807626 0.06234758
0.85026234 0.38538640 0.44426266
0.09951809 0.30772928 0.19233401
0.09973442 0.38367493 0.31757880
0.86074284 0.54321799 0.43960441
0.10290606 0.53773962 0.30460578
0.84682368 0.45927770 0.06675670
0.84596834 0.23012496 0.44224648
0.09929398 0.45870954 0.19194325
0.09567516 0.22932221 0.31359768
0.34689455 0.65787151 0.51865911
0.85029616 0.30836422 0.56512263
0.84932965 0.38485086 0.93897804
0.09986695 0.30976561 0.69482288
0.10077725 0.38843724 0.81321572
0.85257101 0.53768024 0.95083956
0.10429109 0.54268419 0.82096716
0.85142293 0.46451283 0.55998860
0.84597449 0.22937281 0.94249399
0.10141254 0.46656270 0.69005974
0.09614034 0.23061040 0.81492875
0.34967554 0.30810790 0.06250664
0.35034752 0.38466555 0.44331993
0.59970259 0.30834671 0.19234046
0.60081150 0.38437452 0.31788924
0.34914549 0.54018370 0.43550487
0.60679515 0.54296579 0.31363462
0.35455801 0.45902555 0.06923503
0.34548758 0.22972320 0.44213934
0.60229568 0.46189378 0.20075521
0.59580512 0.22989027 0.31389100
0.34906883 0.30787903 0.56487466
0.35162015 0.38499985 0.93964268
0.59954305 0.30881717 0.69349563
0.60039221 0.38700557 0.81190809
0.35451162 0.53720940 0.95365413
0.60122867 0.54165930 0.81865936
0.35171836 0.46313466 0.56048524
0.34621347 0.22939311 0.94266318
0.60161885 0.46510488 0.69049194
0.59599038 0.23010827 0.81461074
0.59357541 0.66248569 0.74257615
0.32537759 0.59046332 0.52791732
0.11324944 0.58956468 0.20838796
0.33483780 0.17809199 0.54022622
0.08455906 0.17755769 0.21592892
0.36360364 0.58962182 0.04666768
0.10935542 0.60413477 0.78092500
0.33488455 0.17789972 0.04105176
0.08505874 0.18009956 0.71380671
0.87406639 0.59103183 0.54071155
0.61753318 0.59139598 0.20869700
0.83457598 0.17864492 0.54071285
0.58504655 0.17822815 0.21590077
0.86194894 0.59026915 0.04347472
0.59562261 0.59696313 0.74281901
0.83488196 0.17787875 0.04087576
0.58474783 0.17932514 0.71425547
0.01318684 0.59443873 0.14874614
0.93372596 0.17538521 0.60092665
0.18355534 0.17401914 0.15581028
0.26342063 0.59421948 0.10710610
0.10775415 0.62698279 0.70584266
0.93386981 0.17422692 0.10099313
0.18459310 0.17621598 0.65406241
0.95372969 0.62160252 0.53584819
0.51542337 0.59579946 0.15046860
0.43380869 0.17476451 0.60052271
0.68403326 0.17458527 0.15579495
0.76332333 0.59437228 0.10568645
0.43390572 0.17439350 0.10117426
0.68408703 0.17578989 0.65423812
0.44192079 0.75180086 0.64652351
0.45007156 0.68820561 0.64108675
0.79061419 0.68082779 0.72144306
0.26691545 0.68246200 0.39318346
0.53999013 0.68026740 0.87885688
0.13888389 0.66299009 0.58776368
0.43633370 0.79082614 0.66232232
0.55396660 0.65814275 0.45386070
position of ions in cartesian coordinates (Angst):
6.51036079 7.80240098 0.67567693
6.51564534 9.76037304 4.81458995
0.76261708 7.79361329 2.08437367
0.76427483 9.71702801 3.44168403
6.59595846 13.75764746 4.76410729
0.78857943 13.61890116 3.30109204
6.48929454 11.63175889 0.72345971
6.48273999 5.82819076 4.79274009
0.76089970 11.61736955 2.08013891
0.73316832 5.80786015 3.39853959
2.65828763 16.66138544 5.62084363
6.51590450 7.80969391 6.12438087
6.50849804 9.74680985 10.17594915
0.76529042 7.84518579 7.52997620
0.77226614 9.83763923 8.81303019
6.53333691 13.61739729 10.30449553
0.79919305 13.74412833 8.89703456
6.52453905 11.76434484 6.06874206
6.48278711 5.80914166 10.21405242
0.77713444 11.81626025 7.47835682
0.73673304 5.84048511 8.83159475
2.67959863 7.80320230 0.67740071
2.68474808 9.74211665 4.80437334
4.59558092 7.80925045 2.08444357
4.60407861 9.73474597 3.44504835
2.67553680 13.68080042 4.71967951
4.64993191 13.75126019 3.39893992
2.71701349 11.62537288 0.75031802
2.64750587 5.81801571 4.79157898
4.61545203 11.69801425 2.17563641
4.56571422 5.82224696 3.40171838
2.67494935 7.79740589 6.12169356
2.69450037 9.75058320 10.18315203
4.59435835 7.82116541 7.51559245
4.60086554 9.80138047 8.79885907
2.71665800 13.60547271 10.33499776
4.60727542 13.71817176 8.87202434
2.69525296 11.72944103 6.07412427
2.65306844 5.80965578 10.21588597
4.61026541 11.77933921 7.48304068
4.56713388 5.82776807 8.82814839
4.54862772 16.77824508 8.04749081
2.49340101 14.95419213 5.72117726
0.86784178 14.93143300 2.25835450
2.56589555 4.51039336 5.85457200
0.64798453 4.49686157 2.34007785
2.78633105 14.93288014 0.50574978
0.83800152 15.30043801 8.46308727
2.56625380 4.50552389 0.44488860
0.65181363 4.56123748 7.73570891
6.69805815 14.96859033 5.85983165
4.73221851 14.97781287 2.26170365
6.39543919 4.52439697 5.85984574
4.48327022 4.51384177 2.33977278
6.60520092 14.94927455 0.47114684
4.56431562 15.11880762 8.05012274
6.39778395 4.50499280 0.44298124
4.48098110 4.54162436 7.74057223
0.10105207 15.05487416 1.61200059
7.15523540 4.44184091 6.51239835
1.40660293 4.40724354 1.68855652
2.01861863 15.04932139 1.16073665
0.82573083 15.87909154 7.64940043
7.15633774 4.41250582 1.09448881
1.41455538 4.46288115 7.08824439
7.30852599 15.74282974 5.80712616
3.94974083 15.08933628 1.63066734
3.32431937 4.42612093 6.50802074
5.24181527 4.42158147 1.68839038
5.84942301 15.05319124 1.14535154
3.32506292 4.41672466 1.09645176
5.24222732 4.45208991 7.09014861
3.38648321 19.04025894 7.00654337
3.44894337 17.42963292 6.94762379
6.05855560 17.24278078 7.81846602
2.04539978 17.28416910 4.26103138
4.13799837 17.22858823 9.52440051
1.06428114 16.79101962 6.36974782
3.34366878 20.02862099 7.17775919
4.24510145 16.66825492 4.91860641
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2366
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095605E+04 (-0.1161030E+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 = 24189.12807914
-Hartree energ DENC = -38366.33969442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18094658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00322075
eigenvalues EBANDS = -537.44868779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.60477565 eV
energy without entropy = 2095.60799639 energy(sigma->0) = 2095.60584923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237560E+04 (-0.2148765E+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 = 24189.12807914
-Hartree energ DENC = -38366.33969442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18094658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02190927
eigenvalues EBANDS = -2775.03373102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95513756 eV
energy without entropy = -141.97704683 energy(sigma->0) = -141.96244065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243300E+03 (-0.3209036E+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 = 24189.12807914
-Hartree energ DENC = -38366.33969442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18094658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01418404
eigenvalues EBANDS = -3099.32763891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.28513877 eV
energy without entropy = -466.27095473 energy(sigma->0) = -466.28041075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274153E+02 (-0.1269172E+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 = 24189.12807914
-Hartree energ DENC = -38366.33969442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18094658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01605399
eigenvalues EBANDS = -3112.06729873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02666853 eV
energy without entropy = -479.01061454 energy(sigma->0) = -479.02131720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4573799E+00 (-0.4571371E+00)
number of electron 325.9999890 magnetization
augmentation part 12.1962343 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42616E+01
rms(prec ) = 0.44490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38366.33969442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18094658
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01610839
eigenvalues EBANDS = -3112.52462427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.48404847 eV
energy without entropy = -479.46794009 energy(sigma->0) = -479.47867901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3220241E+02 (-0.1431081E+02)
number of electron 325.9999895 magnetization
augmentation part 9.4210080 magnetization
Broyden mixing:
rms(total) = 0.27013E+01 rms(broyden)= 0.26993E+01
rms(prec ) = 0.27613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38770.63303121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38236306
PAW double counting = 19882.58007850 -19213.57479343
entropy T*S EENTRO = 0.00778901
eigenvalues EBANDS = -2696.05399495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28163566 eV
energy without entropy = -447.28942467 energy(sigma->0) = -447.28423199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1529058E+01 (-0.6951644E+01)
number of electron 325.9999915 magnetization
augmentation part 9.0973321 magnetization
Broyden mixing:
rms(total) = 0.13580E+01 rms(broyden)= 0.13562E+01
rms(prec ) = 0.14251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
1.1967 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38823.31363514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33661212
PAW double counting = 26824.51297294 -26155.49689228
entropy T*S EENTRO = -0.01170084
eigenvalues EBANDS = -2648.84800394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.81069378 eV
energy without entropy = -448.79899294 energy(sigma->0) = -448.80679350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2392690E+01 (-0.7866570E+00)
number of electron 325.9999898 magnetization
augmentation part 9.0213176 magnetization
Broyden mixing:
rms(total) = 0.96359E+00 rms(broyden)= 0.96125E+00
rms(prec ) = 0.10371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.3351 1.2424 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38831.45972294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90159921
PAW double counting = 30737.84207435 -30068.43046152
entropy T*S EENTRO = -0.00101574
eigenvalues EBANDS = -2641.28043044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41800373 eV
energy without entropy = -446.41698799 energy(sigma->0) = -446.41766515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5035995E+00 (-0.2116188E+01)
number of electron 325.9999914 magnetization
augmentation part 9.4107527 magnetization
Broyden mixing:
rms(total) = 0.54194E+00 rms(broyden)= 0.53805E+00
rms(prec ) = 0.62483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.2314 0.9646 0.9646 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38848.31173550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28672735
PAW double counting = 32853.17041061 -32183.58980554
entropy T*S EENTRO = -0.00767146
eigenvalues EBANDS = -2626.47948207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.92160326 eV
energy without entropy = -446.91393180 energy(sigma->0) = -446.91904611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1025427E+01 (-0.8789739E-01)
number of electron 325.9999904 magnetization
augmentation part 9.2214161 magnetization
Broyden mixing:
rms(total) = 0.20779E+00 rms(broyden)= 0.20537E+00
rms(prec ) = 0.22374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.2953 1.0440 1.0440 0.9058 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.41864000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34704827
PAW double counting = 34921.49160937 -34252.16885928
entropy T*S EENTRO = -0.06277082
eigenvalues EBANDS = -2598.09451760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89617671 eV
energy without entropy = -445.83340588 energy(sigma->0) = -445.87525310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3025080E-01 (-0.8401866E-01)
number of electron 325.9999911 magnetization
augmentation part 9.2524603 magnetization
Broyden mixing:
rms(total) = 0.17949E+00 rms(broyden)= 0.17848E+00
rms(prec ) = 0.21084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
2.2460 1.5206 0.9388 0.9388 0.5499 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38882.14584082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79397594
PAW double counting = 35004.95691402 -34335.59789838
entropy T*S EENTRO = -0.06359653
eigenvalues EBANDS = -2594.87993508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92642751 eV
energy without entropy = -445.86283098 energy(sigma->0) = -445.90522866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2047277E-01 (-0.7955408E-01)
number of electron 325.9999902 magnetization
augmentation part 9.1271534 magnetization
Broyden mixing:
rms(total) = 0.28770E+00 rms(broyden)= 0.28606E+00
rms(prec ) = 0.32453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.2962 2.2962 0.9204 0.9204 0.9346 0.5152 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38880.62978438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87363505
PAW double counting = 34903.46431996 -34234.04243157
entropy T*S EENTRO = -0.04987936
eigenvalues EBANDS = -2596.57271333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94690027 eV
energy without entropy = -445.89702092 energy(sigma->0) = -445.93027382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.8703725E-01 (-0.1962059E+00)
number of electron 325.9999915 magnetization
augmentation part 9.3349937 magnetization
Broyden mixing:
rms(total) = 0.42945E+00 rms(broyden)= 0.42689E+00
rms(prec ) = 0.49447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.3499 2.3499 0.9098 0.9098 0.8392 0.6945 0.4250 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38879.63883503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69532562
PAW double counting = 34625.51569981 -33955.97032252
entropy T*S EENTRO = -0.00029566
eigenvalues EBANDS = -2597.64546309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03393753 eV
energy without entropy = -446.03364187 energy(sigma->0) = -446.03383898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1338705E+00 (-0.2017374E-01)
number of electron 325.9999909 magnetization
augmentation part 9.2512085 magnetization
Broyden mixing:
rms(total) = 0.12528E+00 rms(broyden)= 0.12436E+00
rms(prec ) = 0.14518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.4688 2.4688 1.0140 0.9708 0.9708 0.6218 0.6218 0.4416 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38879.00384408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79567097
PAW double counting = 34630.66889060 -33961.13690784
entropy T*S EENTRO = -0.06766097
eigenvalues EBANDS = -2598.16616909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90006706 eV
energy without entropy = -445.83240608 energy(sigma->0) = -445.87751340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1579885E-02 (-0.8980798E-02)
number of electron 325.9999906 magnetization
augmentation part 9.2077769 magnetization
Broyden mixing:
rms(total) = 0.50837E-01 rms(broyden)= 0.48411E-01
rms(prec ) = 0.55420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.5834 2.5834 1.1191 0.9263 0.9263 0.7057 0.7057 0.5124 0.4760 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.77394348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82939054
PAW double counting = 34612.77066543 -33943.22938786
entropy T*S EENTRO = -0.07596801
eigenvalues EBANDS = -2598.43235692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90164694 eV
energy without entropy = -445.82567893 energy(sigma->0) = -445.87632427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3741949E-02 (-0.6134822E-03)
number of electron 325.9999906 magnetization
augmentation part 9.2158061 magnetization
Broyden mixing:
rms(total) = 0.17844E-01 rms(broyden)= 0.17830E-01
rms(prec ) = 0.21188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.6787 2.3529 1.4233 0.9849 0.9849 0.8974 0.6488 0.6488 0.5645 0.4396
0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.53800639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84402004
PAW double counting = 34571.12398202 -33901.56870700
entropy T*S EENTRO = -0.07628026
eigenvalues EBANDS = -2598.70035065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90538889 eV
energy without entropy = -445.82910863 energy(sigma->0) = -445.87996214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2249158E-02 (-0.1592059E-03)
number of electron 325.9999906 magnetization
augmentation part 9.2071026 magnetization
Broyden mixing:
rms(total) = 0.43284E-01 rms(broyden)= 0.43212E-01
rms(prec ) = 0.49921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.7933 2.1946 2.1946 0.9818 0.9818 0.7480 0.7480 0.8244 0.5813 0.5813
0.4686 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.61574127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88127113
PAW double counting = 34571.63933239 -33902.08646773
entropy T*S EENTRO = -0.07555890
eigenvalues EBANDS = -2598.66042702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90763805 eV
energy without entropy = -445.83207915 energy(sigma->0) = -445.88245175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1683721E-02 (-0.3041926E-03)
number of electron 325.9999907 magnetization
augmentation part 9.2208467 magnetization
Broyden mixing:
rms(total) = 0.15883E-01 rms(broyden)= 0.15384E-01
rms(prec ) = 0.18866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
3.0152 2.3955 2.0499 1.1419 0.9026 0.9026 0.7804 0.7804 0.8353 0.5906
0.5906 0.4617 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.69990851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89914030
PAW double counting = 34564.39640936 -33894.84651667
entropy T*S EENTRO = -0.07688197
eigenvalues EBANDS = -2598.59151763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90932177 eV
energy without entropy = -445.83243980 energy(sigma->0) = -445.88369445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1995277E-02 (-0.6858614E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2224834 magnetization
Broyden mixing:
rms(total) = 0.16607E-01 rms(broyden)= 0.16590E-01
rms(prec ) = 0.19656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
3.1368 2.3944 2.3944 1.0356 1.0356 1.0259 1.0259 0.7594 0.7594 0.7084
0.7084 0.5421 0.4650 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38878.22774231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88590778
PAW double counting = 34541.43896715 -33871.88492704
entropy T*S EENTRO = -0.07706971
eigenvalues EBANDS = -2599.05640626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91131705 eV
energy without entropy = -445.83424734 energy(sigma->0) = -445.88562714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1679191E-02 (-0.7183490E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2194133 magnetization
Broyden mixing:
rms(total) = 0.30620E-02 rms(broyden)= 0.28225E-02
rms(prec ) = 0.38437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
3.8681 2.3651 2.3651 1.5054 1.1049 1.1049 0.9558 0.9558 0.7665 0.7665
0.6813 0.6813 0.5609 0.4630 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.92506447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88466284
PAW double counting = 34543.99946142 -33874.44781644
entropy T*S EENTRO = -0.07675941
eigenvalues EBANDS = -2599.35743352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91299624 eV
energy without entropy = -445.83623682 energy(sigma->0) = -445.88740977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1654813E-02 (-0.2571503E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2191757 magnetization
Broyden mixing:
rms(total) = 0.24511E-02 rms(broyden)= 0.24382E-02
rms(prec ) = 0.28649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
4.3338 2.8767 2.2696 2.2696 1.0495 1.0495 1.0173 1.0173 0.7640 0.7640
0.8699 0.7094 0.7094 0.5581 0.4634 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.70548330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88419093
PAW double counting = 34545.13169054 -33875.57950175
entropy T*S EENTRO = -0.07666595
eigenvalues EBANDS = -2599.57883487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91465105 eV
energy without entropy = -445.83798511 energy(sigma->0) = -445.88909574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9371793E-03 (-0.1578986E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2169670 magnetization
Broyden mixing:
rms(total) = 0.75130E-02 rms(broyden)= 0.74877E-02
rms(prec ) = 0.86879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
5.2797 2.9171 2.3082 2.3082 1.0892 1.0892 0.9918 0.9918 0.7763 0.7763
0.8892 0.8892 0.6939 0.6939 0.5617 0.4633 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.57503056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88486885
PAW double counting = 34554.67148609 -33885.11937610
entropy T*S EENTRO = -0.07642455
eigenvalues EBANDS = -2599.71106531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91558823 eV
energy without entropy = -445.83916368 energy(sigma->0) = -445.89011338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2456475E-03 (-0.1149044E-04)
number of electron 325.9999907 magnetization
augmentation part 9.2195558 magnetization
Broyden mixing:
rms(total) = 0.33780E-02 rms(broyden)= 0.33033E-02
rms(prec ) = 0.37991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
5.6989 3.1867 2.3528 2.0098 1.0877 1.0877 1.1157 1.1157 0.7628 0.7628
0.9718 0.8864 0.8864 0.8348 0.7006 0.5651 0.4632 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.55654729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88430909
PAW double counting = 34555.41635974 -33885.86354197
entropy T*S EENTRO = -0.07660179
eigenvalues EBANDS = -2599.72976501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91583388 eV
energy without entropy = -445.83923209 energy(sigma->0) = -445.89029995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1613693E-03 (-0.3209354E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2195195 magnetization
Broyden mixing:
rms(total) = 0.33249E-02 rms(broyden)= 0.33222E-02
rms(prec ) = 0.37732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
6.3602 3.0303 2.2960 2.0298 1.1693 1.1693 1.2141 1.2141 0.9285 0.9285
0.7705 0.7705 0.3161 0.9112 0.9112 0.4632 0.7156 0.7156 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.53842193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88482167
PAW double counting = 34555.95429456 -33886.40214293
entropy T*S EENTRO = -0.07671020
eigenvalues EBANDS = -2599.74778977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91599525 eV
energy without entropy = -445.83928505 energy(sigma->0) = -445.89042518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7092625E-04 (-0.1389840E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2188855 magnetization
Broyden mixing:
rms(total) = 0.11911E-02 rms(broyden)= 0.11822E-02
rms(prec ) = 0.13327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
6.6751 3.0847 2.1989 2.1989 1.8618 1.1730 1.1730 1.0055 1.0055 1.0260
1.0260 0.7658 0.7658 0.3161 0.8855 0.8855 0.4632 0.7299 0.7299 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.51159524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88415000
PAW double counting = 34554.94350442 -33885.39145215
entropy T*S EENTRO = -0.07673907
eigenvalues EBANDS = -2599.77388750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91606617 eV
energy without entropy = -445.83932711 energy(sigma->0) = -445.89048649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7263726E-04 (-0.1229609E-05)
number of electron 325.9999907 magnetization
augmentation part 9.2183738 magnetization
Broyden mixing:
rms(total) = 0.12417E-02 rms(broyden)= 0.12270E-02
rms(prec ) = 0.14259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
7.2610 3.2692 2.6159 2.1470 2.1470 1.2539 1.2539 1.1312 1.1312 1.0081
1.0081 0.3161 0.7678 0.7678 0.8853 0.8853 0.4632 0.5643 0.7339 0.7339
0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.48771730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88354785
PAW double counting = 34554.49484641 -33884.94238245
entropy T*S EENTRO = -0.07667719
eigenvalues EBANDS = -2599.79770948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91613881 eV
energy without entropy = -445.83946162 energy(sigma->0) = -445.89057975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4872555E-04 (-0.7063318E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2189339 magnetization
Broyden mixing:
rms(total) = 0.69650E-03 rms(broyden)= 0.68744E-03
rms(prec ) = 0.79902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.4456 3.1848 2.8434 2.3604 1.8330 1.1441 1.1441 1.2681 1.2681 1.0105
1.0105 0.3161 0.7673 0.7673 0.9221 0.9221 0.4632 0.8004 0.8004 0.7374
0.7374 0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.48380728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88366497
PAW double counting = 34554.75629343 -33885.20366833
entropy T*S EENTRO = -0.07667026
eigenvalues EBANDS = -2599.80195341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91618754 eV
energy without entropy = -445.83951728 energy(sigma->0) = -445.89063078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1478187E-04 (-0.2123081E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2186057 magnetization
Broyden mixing:
rms(total) = 0.56169E-03 rms(broyden)= 0.55705E-03
rms(prec ) = 0.63912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
7.5607 3.7168 2.6851 2.1682 2.1682 1.2695 1.2695 1.3231 1.3231 0.9915
0.9915 0.3161 0.7677 0.7677 0.9632 0.9632 1.0044 1.0044 0.4632 0.5644
0.7412 0.7412 0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.47749626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88388912
PAW double counting = 34554.48279712 -33884.93033368
entropy T*S EENTRO = -0.07666866
eigenvalues EBANDS = -2599.80834330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91620232 eV
energy without entropy = -445.83953366 energy(sigma->0) = -445.89064610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1454378E-04 (-0.1519769E-06)
number of electron 325.9999907 magnetization
augmentation part 9.2185049 magnetization
Broyden mixing:
rms(total) = 0.83861E-03 rms(broyden)= 0.83783E-03
rms(prec ) = 0.96224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
7.6035 3.6799 2.9195 2.3157 1.9538 1.2723 1.2723 1.2643 1.2643 1.2882
0.3161 0.9782 0.9782 0.7677 0.7677 0.9473 0.9473 0.9302 0.4632 0.5643
0.6999 0.6999 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.47535310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88410349
PAW double counting = 34554.74208294 -33885.18987397
entropy T*S EENTRO = -0.07666841
eigenvalues EBANDS = -2599.81046116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91621686 eV
energy without entropy = -445.83954845 energy(sigma->0) = -445.89066073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5136415E-05 (-0.7606158E-07)
number of electron 325.9999907 magnetization
augmentation part 9.2185049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24189.12807914
-Hartree energ DENC = -38877.47108836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88400452
PAW double counting = 34554.40249883 -33884.85013022
entropy T*S EENTRO = -0.07667671
eigenvalues EBANDS = -2599.81478342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91622200 eV
energy without entropy = -445.83954529 energy(sigma->0) = -445.89066310
--------------------------------------------------------------------------------------------------------
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 -89.9208 2 -89.9240 3 -89.9166 4 -89.9099 5 -90.0389
6 -90.0452 7 -89.7960 8 -90.2688 9 -89.7883 10 -90.2613
11 -89.9097 12 -89.8904 13 -89.9282 14 -89.9214 15 -90.0118
16 -90.2220 17 -90.1970 18 -89.9016 19 -90.2518 20 -89.9602
21 -90.2670 22 -89.9222 23 -89.9260 24 -89.9216 25 -89.8940
26 -89.9765 27 -90.1380 28 -89.7999 29 -90.2683 30 -89.8208
31 -90.2655 32 -89.8881 33 -89.9398 34 -89.9028 35 -89.9720
36 -90.2045 37 -90.3260 38 -89.9014 39 -90.2530 40 -89.9658
41 -90.2644 42 -90.1073 43 -76.0974 44 -76.8392 45 -77.0364
46 -77.0394 47 -76.7991 48 -76.2455 49 -77.0419 50 -77.0464
51 -76.3518 52 -76.8241 53 -77.0334 54 -77.0404 55 -76.8262
56 -76.6139 57 -77.0421 58 -77.0359 59 -40.0290 60 -40.3496
61 -40.3772 62 -39.9043 63 -39.4578 64 -40.3735 65 -40.3489
66 -39.9221 67 -39.9802 68 -40.3576 69 -40.3745 70 -39.8986
71 -40.3762 72 -40.3436 73 -37.2040 74 -68.0321 75 -80.3198
76 -79.5881 77 -80.2826 78 -79.8276 79 -77.6961 80 -79.1992
E-fermi : -0.9534 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7282 2.00000
2 -24.2284 2.00000
3 -24.1588 2.00000
4 -23.4977 2.00000
5 -22.9072 2.00000
6 -21.8289 2.00000
7 -21.7782 2.00000
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10 -21.2498 2.00000
11 -21.2486 2.00000
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14 -21.0799 2.00000
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17 -20.7506 2.00000
18 -20.6458 2.00000
19 -20.5830 2.00000
20 -20.4779 2.00000
21 -20.3416 2.00000
22 -20.0462 2.00000
23 -14.9663 2.00000
24 -12.4296 2.00000
25 -11.7370 2.00000
26 -11.4263 2.00000
27 -11.3579 2.00000
28 -11.0039 2.00000
29 -10.9366 2.00000
30 -10.8040 2.00000
31 -10.6279 2.00000
32 -10.4770 2.00000
33 -10.4693 2.00000
34 -10.3617 2.00000
35 -10.3450 2.00000
36 -10.2474 2.00000
37 -10.1679 2.00000
38 -10.1219 2.00000
39 -10.1116 2.00000
40 -10.0462 2.00000
41 -9.7386 2.00000
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49 -9.0894 2.00000
50 -8.8955 2.00000
51 -8.8823 2.00000
52 -8.7389 2.00000
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55 -8.3536 2.00000
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62 -7.6403 2.00000
63 -7.5236 2.00000
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66 -7.0747 2.00000
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70 -6.9119 2.00000
71 -6.8243 2.00000
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78 -6.2729 2.00000
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80 -5.9057 2.00000
81 -5.8960 2.00000
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85 -5.6426 2.00000
86 -5.5906 2.00000
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93 -5.0843 2.00000
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96 -5.0208 2.00000
97 -4.9493 2.00000
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99 -4.8180 2.00000
100 -4.7957 2.00000
101 -4.7737 2.00000
102 -4.7421 2.00000
103 -4.7197 2.00000
104 -4.6903 2.00000
105 -4.6639 2.00000
106 -4.6157 2.00000
107 -4.6063 2.00000
108 -4.5279 2.00000
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110 -4.4906 2.00000
111 -4.4341 2.00000
112 -4.3164 2.00000
113 -4.2959 2.00000
114 -4.2328 2.00000
115 -4.2025 2.00000
116 -4.1851 2.00000
117 -4.1559 2.00000
118 -4.1452 2.00000
119 -4.0808 2.00000
120 -4.0153 2.00000
121 -3.9739 2.00000
122 -3.8853 2.00000
123 -3.8311 2.00000
124 -3.7964 2.00000
125 -3.7251 2.00000
126 -3.7096 2.00000
127 -3.6259 2.00000
128 -3.6120 2.00000
129 -3.5593 2.00000
130 -3.5372 2.00000
131 -3.5268 2.00000
132 -3.4638 2.00000
133 -3.4618 2.00000
134 -3.3423 2.00000
135 -3.2459 2.00000
136 -3.2153 2.00000
137 -3.0135 2.00000
138 -2.6835 2.00000
139 -2.6689 2.00000
140 -2.6061 2.00000
141 -2.4947 2.00000
142 -2.4205 2.00000
143 -2.4010 2.00000
144 -2.3643 2.00000
145 -2.3591 2.00000
146 -2.3118 2.00000
147 -2.2901 2.00000
148 -2.2792 2.00000
149 -2.2467 2.00000
150 -2.1534 2.00000
151 -2.0877 2.00000
152 -2.0323 2.00000
153 -2.0188 2.00000
154 -1.9404 2.00000
155 -1.9160 2.00000
156 -1.8948 2.00000
157 -1.8398 2.00000
158 -1.7681 2.00000
159 -1.6540 2.00001
160 -1.5118 2.00057
161 -1.1042 1.95459
162 -0.9915 1.31614
163 -0.9705 1.14422
164 -0.6581 -0.05739
165 0.2395 -0.00000
166 0.5643 -0.00000
167 0.5718 -0.00000
168 0.6322 -0.00000
169 0.6360 -0.00000
170 0.6441 -0.00000
171 0.8147 -0.00000
172 0.8528 -0.00000
173 0.9006 -0.00000
174 0.9153 -0.00000
175 1.0241 -0.00000
176 1.1111 -0.00000
177 1.1678 -0.00000
178 1.2969 -0.00000
179 1.5346 -0.00000
180 1.5495 -0.00000
181 1.6447 -0.00000
182 1.6613 -0.00000
183 1.9909 -0.00000
184 2.0077 -0.00000
185 2.0669 -0.00000
186 2.1474 -0.00000
187 2.1893 -0.00000
188 2.2396 -0.00000
189 2.3259 -0.00000
190 2.3627 -0.00000
191 2.4001 -0.00000
192 2.4148 -0.00000
193 2.4614 -0.00000
194 2.4940 -0.00000
195 2.5531 -0.00000
196 2.7170 -0.00000
197 2.7364 -0.00000
198 2.7935 -0.00000
199 2.9310 -0.00000
200 3.0069 -0.00000
201 3.1013 -0.00000
202 3.1094 -0.00000
203 3.1279 -0.00000
204 3.1608 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7269 2.00000
2 -24.2279 2.00000
3 -24.1585 2.00000
4 -23.4981 2.00000
5 -22.9060 2.00000
6 -21.8280 2.00000
7 -21.6221 2.00000
8 -21.6194 2.00000
9 -21.5889 2.00000
10 -21.5864 2.00000
11 -21.4939 2.00000
12 -21.4759 2.00000
13 -20.9312 2.00000
14 -20.9288 2.00000
15 -20.8917 2.00000
16 -20.8890 2.00000
17 -20.6533 2.00000
18 -20.6507 2.00000
19 -20.6263 2.00000
20 -20.5751 2.00000
21 -20.3460 2.00000
22 -20.0461 2.00000
23 -14.9652 2.00000
24 -11.8981 2.00000
25 -11.8973 2.00000
26 -11.2599 2.00000
27 -11.2459 2.00000
28 -11.0163 2.00000
29 -11.0086 2.00000
30 -10.8928 2.00000
31 -10.8902 2.00000
32 -10.7209 2.00000
33 -10.6990 2.00000
34 -10.5834 2.00000
35 -10.5457 2.00000
36 -10.3673 2.00000
37 -10.3619 2.00000
38 -10.3280 2.00000
39 -10.3186 2.00000
40 -9.7751 2.00000
41 -9.7514 2.00000
42 -9.6522 2.00000
43 -9.6295 2.00000
44 -9.5870 2.00000
45 -9.4650 2.00000
46 -9.4589 2.00000
47 -9.4393 2.00000
48 -9.3458 2.00000
49 -9.2397 2.00000
50 -8.7390 2.00000
51 -8.6960 2.00000
52 -8.5944 2.00000
53 -8.5334 2.00000
54 -8.5150 2.00000
55 -8.4290 2.00000
56 -8.2764 2.00000
57 -8.0946 2.00000
58 -7.7286 2.00000
59 -7.6650 2.00000
60 -7.6085 2.00000
61 -7.5970 2.00000
62 -7.5057 2.00000
63 -7.4192 2.00000
64 -7.2917 2.00000
65 -7.0425 2.00000
66 -6.9338 2.00000
67 -6.8438 2.00000
68 -6.7568 2.00000
69 -6.7241 2.00000
70 -6.6452 2.00000
71 -6.5004 2.00000
72 -6.4329 2.00000
73 -6.3412 2.00000
74 -6.2288 2.00000
75 -6.1057 2.00000
76 -6.0531 2.00000
77 -6.0139 2.00000
78 -5.9884 2.00000
79 -5.8528 2.00000
80 -5.8488 2.00000
81 -5.8398 2.00000
82 -5.6989 2.00000
83 -5.6273 2.00000
84 -5.5298 2.00000
85 -5.5261 2.00000
86 -5.4470 2.00000
87 -5.4401 2.00000
88 -5.4178 2.00000
89 -5.3863 2.00000
90 -5.3277 2.00000
91 -5.2925 2.00000
92 -5.2583 2.00000
93 -5.2195 2.00000
94 -5.1706 2.00000
95 -5.1035 2.00000
96 -5.0542 2.00000
97 -5.0310 2.00000
98 -5.0124 2.00000
99 -4.9723 2.00000
100 -4.9503 2.00000
101 -4.8986 2.00000
102 -4.8352 2.00000
103 -4.7689 2.00000
104 -4.7366 2.00000
105 -4.6498 2.00000
106 -4.6334 2.00000
107 -4.5903 2.00000
108 -4.5614 2.00000
109 -4.5393 2.00000
110 -4.4866 2.00000
111 -4.4628 2.00000
112 -4.3900 2.00000
113 -4.3654 2.00000
114 -4.3385 2.00000
115 -4.2771 2.00000
116 -4.2312 2.00000
117 -4.2211 2.00000
118 -4.1492 2.00000
119 -4.1334 2.00000
120 -4.0673 2.00000
121 -4.0189 2.00000
122 -3.9881 2.00000
123 -3.9571 2.00000
124 -3.9237 2.00000
125 -3.8790 2.00000
126 -3.8405 2.00000
127 -3.8154 2.00000
128 -3.7575 2.00000
129 -3.6802 2.00000
130 -3.6402 2.00000
131 -3.4923 2.00000
132 -3.4053 2.00000
133 -3.3866 2.00000
134 -3.3682 2.00000
135 -3.3182 2.00000
136 -3.2931 2.00000
137 -3.2669 2.00000
138 -3.1659 2.00000
139 -3.1364 2.00000
140 -3.0903 2.00000
141 -3.0490 2.00000
142 -2.9990 2.00000
143 -2.9588 2.00000
144 -2.9293 2.00000
145 -2.6463 2.00000
146 -2.5654 2.00000
147 -2.4045 2.00000
148 -2.3981 2.00000
149 -2.2898 2.00000
150 -2.2692 2.00000
151 -2.2143 2.00000
152 -2.1986 2.00000
153 -2.1137 2.00000
154 -2.1011 2.00000
155 -1.9969 2.00000
156 -1.9404 2.00000
157 -1.9303 2.00000
158 -1.9138 2.00000
159 -1.8734 2.00000
160 -1.8521 2.00000
161 -1.8206 2.00000
162 -1.7285 2.00000
163 -1.6739 2.00000
164 -0.9744 1.17671
165 0.3200 -0.00000
166 0.3379 -0.00000
167 0.7743 -0.00000
168 0.7861 -0.00000
169 1.4575 -0.00000
170 1.5053 -0.00000
171 1.5531 -0.00000
172 1.5643 -0.00000
173 1.5831 -0.00000
174 1.5998 -0.00000
175 1.7106 -0.00000
176 1.7267 -0.00000
177 1.8893 -0.00000
178 1.9207 -0.00000
179 2.1360 -0.00000
180 2.1568 -0.00000
181 2.1688 -0.00000
182 2.2005 -0.00000
183 2.2903 -0.00000
184 2.2993 -0.00000
185 2.3081 -0.00000
186 2.3383 -0.00000
187 2.3483 -0.00000
188 2.3915 -0.00000
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190 2.5462 -0.00000
191 2.5716 -0.00000
192 2.6109 -0.00000
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194 2.7844 -0.00000
195 3.2370 -0.00000
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200 3.4277 -0.00000
201 3.4668 -0.00000
202 3.4831 -0.00000
203 3.5550 -0.00000
204 3.6049 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7276 2.00000
2 -24.2281 2.00000
3 -24.1584 2.00000
4 -23.4973 2.00000
5 -22.9066 2.00000
6 -21.8284 2.00000
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127 -3.5129 2.00000
128 -3.5018 2.00000
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130 -3.4815 2.00000
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134 -3.2079 2.00000
135 -3.1926 2.00000
136 -3.0373 2.00000
137 -3.0314 2.00000
138 -3.0068 2.00000
139 -2.8909 2.00000
140 -2.8080 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30420.56894-36165.11689 29933.61029 32.53323 94.82134 -15.81737
Hartree 34812.70662-29775.47127 33840.26498 -3.51109 88.86523 4.79819
E(xc) -1327.96373 -1329.52966 -1327.31921 0.24919 -0.09754 -0.28689
Local -69490.97011 61671.63350-67994.35701 -28.16836 -187.42506 2.26442
n-local 889.49393 907.59526 908.64449 -1.11034 0.61625 4.14057
augment -22.46224 -20.67045 -24.30697 -0.12935 -0.07959 1.00110
Kinetic 4565.96723 4546.06898 4501.35314 -1.25829 3.57983 3.82156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1027084 -20.9338751 -17.5536213 -1.3950138 0.2804570 -0.0784244
in kB -6.1722964 -15.9465300 -13.3715973 -1.0626618 0.2136401 -0.0597403
external PRESSURE = -11.8301412 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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0.404E+02 -.884E+02 0.312E+02 -.455E+02 0.895E+02 -.356E+02 0.511E+01 -.109E+01 0.443E+01 0.203E-03 0.359E-03 0.271E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.812E+00 -.468E+01 0.219E-04 -.128E-03 0.387E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 0.228E-04 -.268E-03 -.298E-04
0.394E+02 -.857E+02 -.279E+02 -.443E+02 0.867E+02 0.322E+02 0.492E+01 -.103E+01 -.431E+01 -.273E-03 0.438E-03 0.340E-03
0.963E+01 -.104E+03 0.153E+02 -.961E+01 0.108E+03 -.211E+02 0.112E+00 -.439E+01 0.573E+01 0.324E-03 0.880E-03 -.471E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.886E+00 -.470E+01 -.403E-04 -.260E-03 -.984E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 -.185E-04 -.127E-03 0.223E-04
-.248E+02 -.123E+03 0.234E+02 0.295E+02 0.129E+03 -.236E+02 -.473E+01 -.626E+01 0.203E+00 -.994E-04 0.493E-03 0.154E-03
0.379E+02 -.851E+02 0.303E+02 -.431E+02 0.861E+02 -.346E+02 0.519E+01 -.101E+01 0.432E+01 0.209E-03 0.413E-03 0.296E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.827E+00 -.470E+01 0.114E-04 -.135E-03 -.555E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 -.763E-05 -.267E-03 -.107E-04
0.321E+02 -.849E+02 -.316E+02 -.369E+02 0.858E+02 0.359E+02 0.477E+01 -.931E+00 -.436E+01 -.328E-03 0.410E-03 0.333E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 -.189E-04 -.265E-03 0.812E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.186E-04 -.128E-03 0.162E-04
-.634E+00 -.605E+02 0.120E+02 0.831E+00 0.553E+02 -.128E+02 -.252E+00 0.598E+01 0.109E+01 0.387E-04 -.139E-02 -.297E-04
0.193E+02 -.595E+03 -.487E+02 -.234E+02 0.609E+03 0.480E+02 0.394E+01 -.136E+02 0.719E+00 0.251E-03 0.550E-03 0.327E-03
-.202E+03 -.825E+03 -.602E+02 0.247E+03 0.840E+03 0.531E+02 -.448E+02 -.154E+02 0.703E+01 -.351E-02 0.254E-02 -.285E-02
0.120E+03 -.864E+03 0.337E+03 -.136E+03 0.883E+03 -.375E+03 0.163E+02 -.188E+02 0.380E+02 0.200E-02 0.160E-02 0.406E-02
0.495E+02 -.806E+03 -.325E+03 -.624E+02 0.821E+03 0.368E+03 0.129E+02 -.151E+02 -.431E+02 -.162E-02 0.254E-02 -.563E-02
0.182E+03 -.769E+03 -.320E+02 -.206E+03 0.780E+03 0.401E+02 0.234E+02 -.113E+02 -.806E+01 0.418E-02 0.390E-02 0.162E-02
0.148E+02 -.819E+03 -.302E+02 -.168E+02 0.862E+03 0.377E+02 0.208E+01 -.438E+02 -.771E+01 0.845E-04 -.493E-02 -.388E-03
-.230E+03 -.688E+03 0.233E+03 0.260E+03 0.691E+03 -.247E+03 -.304E+02 -.397E+01 0.134E+02 -.170E-02 0.460E-02 0.707E-02
-----------------------------------------------------------------------------------------------
-.870E+02 0.696E+02 0.426E+02 -.171E-12 0.909E-12 0.568E-13 0.870E+02 -.697E+02 -.426E+02 -.918E-03 0.493E-01 0.433E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51036 7.80240 0.67568 0.000178 -0.000151 -0.000473
6.51565 9.76037 4.81459 0.001194 -0.002900 0.002514
0.76262 7.79361 2.08437 0.001118 0.000357 0.009987
0.76427 9.71703 3.44168 -0.002571 -0.001849 0.000655
6.59596 13.75765 4.76411 -0.021416 -0.015162 0.047852
0.78858 13.61890 3.30109 0.003101 -0.000666 -0.027535
6.48929 11.63176 0.72346 0.002696 -0.013773 -0.002685
6.48274 5.82819 4.79274 0.001649 -0.003551 0.004337
0.76090 11.61737 2.08014 -0.002011 0.003621 0.015754
0.73317 5.80786 3.39854 0.002457 -0.003711 -0.004285
2.65829 16.66139 5.62084 0.351779 -0.161890 -0.078423
6.51590 7.80969 6.12438 0.001034 -0.002375 -0.003884
6.50850 9.74681 10.17595 0.004105 0.000165 0.001297
0.76529 7.84519 7.52998 0.001573 -0.001260 0.005970
0.77227 9.83764 8.81303 -0.007355 -0.007563 -0.000076
6.53334 13.61740 10.30450 0.001360 -0.013432 0.007972
0.79919 13.74413 8.89703 0.007220 0.354108 -0.118595
6.52454 11.76434 6.06874 -0.004810 0.007307 -0.016178
6.48279 5.80914 10.21405 0.001983 0.000753 0.006151
0.77713 11.81626 7.47836 0.001758 -0.000837 -0.004030
0.73673 5.84049 8.83159 0.003870 -0.000180 -0.007058
2.67960 7.80320 0.67740 0.001329 -0.003092 -0.003533
2.68475 9.74212 4.80437 -0.002352 0.011010 0.002560
4.59558 7.80925 2.08444 0.001319 0.000619 0.009645
4.60408 9.73475 3.44505 0.000561 -0.018140 0.008607
2.67554 13.68080 4.71968 0.074601 0.191475 0.095617
4.64993 13.75126 3.39894 -0.004129 -0.043252 -0.058936
2.71701 11.62537 0.75032 -0.001761 -0.001574 -0.002646
2.64751 5.81802 4.79158 0.001858 -0.002397 0.004927
4.61545 11.69801 2.17564 0.014336 -0.038813 -0.031335
4.56571 5.82225 3.40172 -0.000038 0.000201 -0.006255
2.67495 7.79741 6.12169 0.002816 0.003393 -0.008468
2.69450 9.75058 10.18315 -0.006361 0.001915 0.008541
4.59436 7.82117 7.51559 0.000434 0.002957 0.006578
4.60087 9.80138 8.79886 -0.001587 -0.002717 0.002851
2.71666 13.60547 10.33500 0.007540 -0.004934 0.003405
4.60728 13.71817 8.87202 -0.004475 -0.056862 0.018654
2.69525 11.72944 6.07412 -0.002281 0.063767 -0.018259
2.65307 5.80966 10.21589 0.000975 -0.001127 0.005394
4.61027 11.77934 7.48304 0.003140 0.002598 0.011618
4.56713 5.82777 8.82815 0.002910 -0.003148 -0.006512
4.54863 16.77825 8.04749 -0.135497 0.151043 -0.007679
2.49340 14.95419 5.72118 0.207517 0.348078 -0.217457
0.86784 14.93143 2.25835 -0.011374 -0.002174 -0.018193
2.56590 4.51039 5.85457 0.002883 0.003027 -0.002126
0.64798 4.49686 2.34008 0.002203 0.001369 0.000127
2.78633 14.93288 0.50575 -0.001407 0.000553 0.016914
0.83800 15.30044 8.46309 -0.024839 -0.235460 0.202183
2.56625 4.50552 0.44489 0.002505 0.001584 -0.001160
0.65181 4.56124 7.73571 0.000829 0.003015 -0.001222
6.69806 14.96859 5.85983 0.054682 -0.020727 0.006877
4.73222 14.97781 2.26170 -0.024567 0.017008 0.021516
6.39544 4.52440 5.85985 0.003033 0.000321 -0.002828
4.48327 4.51384 2.33977 0.002437 0.002316 0.001046
6.60520 14.94927 0.47115 -0.035506 0.004223 0.036867
4.56432 15.11881 8.05012 0.038766 0.055204 0.005056
6.39778 4.50499 0.44298 0.002259 0.003158 -0.000990
4.48098 4.54162 7.74057 0.002857 0.000809 -0.000267
0.10105 15.05487 1.61200 0.009878 -0.000772 0.013032
7.15524 4.44184 6.51240 0.001415 -0.000551 -0.000588
1.40660 4.40724 1.68856 0.001705 -0.002961 -0.000249
2.01862 15.04932 1.16074 0.014421 -0.002977 -0.013629
0.82573 15.87909 7.64940 0.128258 -0.068151 -0.112890
7.15634 4.41251 1.09449 0.001685 -0.003516 -0.001378
1.41456 4.46288 7.08824 0.000485 -0.002043 0.001446
7.30853 15.74283 5.80713 -0.035205 0.019877 -0.049804
3.94974 15.08934 1.63067 0.011453 -0.007378 0.039792
3.32432 4.42612 6.50802 0.002026 -0.001686 -0.001946
5.24182 4.42158 1.68839 0.001381 -0.001906 -0.000993
5.84942 15.05319 1.14535 0.015669 0.013675 -0.017156
3.32506 4.41672 1.09645 0.000410 -0.002090 0.000691
5.24223 4.45209 7.09015 0.001181 -0.004841 0.000095
3.38648 19.04026 7.00654 -0.055760 0.768927 0.248015
3.44894 17.42963 6.94762 -0.153620 0.107968 0.036502
6.05856 17.24278 7.81847 -0.130622 -0.029894 -0.011310
2.04540 17.28417 4.26103 -0.117093 -0.028505 0.085535
4.13800 17.22859 9.52440 0.083787 -0.063671 0.105193
1.06428 16.79102 6.36975 0.074209 -0.018750 -0.022077
3.34367 20.02862 7.17776 0.032518 -0.733575 -0.184656
4.24510 16.66825 4.91861 -0.412708 -0.509420 -0.034007
-----------------------------------------------------------------------------------
total drift: 0.027926 0.021462 0.082927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9162219993 eV
energy without entropy= -445.8395452918 energy(sigma->0) = -445.89066310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.919 0.172 1.796
6 0.713 0.923 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.770
11 0.596 0.883 0.445 1.924
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.776
17 0.708 0.901 0.182 1.791
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.923 0.177 1.807
27 0.713 0.902 0.152 1.767
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.926 0.057 1.712
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.175 1.786
38 0.727 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 0.629 0.952 0.483 2.063
43 1.245 2.941 0.006 4.192
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.193
48 1.239 2.956 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
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 0.126 0.006 0.000 0.132
74 1.010 2.074 0.006 3.091
75 1.475 3.748 0.006 5.228
76 1.474 3.750 0.005 5.229
77 1.474 3.748 0.006 5.228
78 1.471 3.742 0.003 5.216
79 1.472 3.731 0.006 5.209
80 1.478 3.713 0.004 5.195
--------------------------------------------------
tot 61.80 110.29 5.02 177.10
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 812.157
User time (sec): 809.877
System time (sec): 2.280
Elapsed time (sec): 812.364
Maximum memory used (kb): 1588188.
Average memory used (kb): N/A
Minor page faults: 177614
Major page faults: 0
Voluntary context switches: 9901