iterations/neb0_image03_iter33_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 15:36:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.658 0.529- 76 1.59 78 1.63 43 1.63 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.37 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.359 0.594 0.520- 26 1.63 11 1.63
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.034 0.624 0.731- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.448 0.726 0.645- 74 1.09
74 0.453 0.683 0.642- 73 1.09 11 1.67 42 1.68
75 0.800 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.59
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.553- 11 1.63
79 0.445 0.785 0.650-
80 0.573 0.765 0.519-
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)
0.848349560 0.307136440 0.063015990
0.848713750 0.385139360 0.444549460
0.098307140 0.307016650 0.192873160
0.098488140 0.383133150 0.317913120
0.855743330 0.541363880 0.436516780
0.103939410 0.537505730 0.307775850
0.848793620 0.458346510 0.065536750
0.844944590 0.229324220 0.442120630
0.099530520 0.458329190 0.192832490
0.094809320 0.228578530 0.313977210
0.331009940 0.657674350 0.528544320
0.848790690 0.307683340 0.564600990
0.849082650 0.383624460 0.938966470
0.098686130 0.308106980 0.693765300
0.099457290 0.386214320 0.812642280
0.848778350 0.537269710 0.948890840
0.099338320 0.541683820 0.823239700
0.850098870 0.464033290 0.561894600
0.845004360 0.228524310 0.942638560
0.099065720 0.465145120 0.693026120
0.095034940 0.229401210 0.814907980
0.348378980 0.307112230 0.063061010
0.349044170 0.384970340 0.444086160
0.598394490 0.307145720 0.192822940
0.599236050 0.383167780 0.317944990
0.354658040 0.540719700 0.434882490
0.605612740 0.538586280 0.309129580
0.350684680 0.458304490 0.066582890
0.344928550 0.229078340 0.441963340
0.600539670 0.458912590 0.194766180
0.594979110 0.228711710 0.313964030
0.348445550 0.307467640 0.564490820
0.349571330 0.383728760 0.939478310
0.598576670 0.307890350 0.693413230
0.599252060 0.385889130 0.812285150
0.348429570 0.536803820 0.950533860
0.596970960 0.540144290 0.822879030
0.349605730 0.463907510 0.562572460
0.344949450 0.228502840 0.942751570
0.600089760 0.464413180 0.692480330
0.594925850 0.229261070 0.814898660
0.598529950 0.659471480 0.743013790
0.358596940 0.593875770 0.519538500
0.111827300 0.589580750 0.211446610
0.333909340 0.177826290 0.541179260
0.083635000 0.176914360 0.215913710
0.362503110 0.588735680 0.046610480
0.129021080 0.599012180 0.753779020
0.333742700 0.176960680 0.041132620
0.083937250 0.178605290 0.714463180
0.853074390 0.594234970 0.526058940
0.614306840 0.589856170 0.211076280
0.833776960 0.178122360 0.541482720
0.583936080 0.177067150 0.215851540
0.862010700 0.589414000 0.044589880
0.594384950 0.594841080 0.742677630
0.833892070 0.177002080 0.041067820
0.583799020 0.178374620 0.714671160
0.011986540 0.593531590 0.151085840
0.933089540 0.174759570 0.601595900
0.182726460 0.173347810 0.155848390
0.262248970 0.593601010 0.106147130
0.034401570 0.623557610 0.731147120
0.932905620 0.173453060 0.101225520
0.183428410 0.175031890 0.654574420
0.944097800 0.621537830 0.522095160
0.513389200 0.593905760 0.151478650
0.433117080 0.174432670 0.601339860
0.682943780 0.173492690 0.155712570
0.762287580 0.593953880 0.104972880
0.432832980 0.173434250 0.101218090
0.683226720 0.174932360 0.654667520
0.447845150 0.726404890 0.645271110
0.452865720 0.683394300 0.641746010
0.800497230 0.674809890 0.721288430
0.362686530 0.678821920 0.392173620
0.558045710 0.680486710 0.879193410
0.124682470 0.668384400 0.552691660
0.445268390 0.784550160 0.649513860
0.573345460 0.764762790 0.519495440
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)
0.84834956 0.30713644 0.06301599
0.84871375 0.38513936 0.44454946
0.09830714 0.30701665 0.19287316
0.09848814 0.38313315 0.31791312
0.85574333 0.54136388 0.43651678
0.10393941 0.53750573 0.30777585
0.84879362 0.45834651 0.06553675
0.84494459 0.22932422 0.44212063
0.09953052 0.45832919 0.19283249
0.09480932 0.22857853 0.31397721
0.33100994 0.65767435 0.52854432
0.84879069 0.30768334 0.56460099
0.84908265 0.38362446 0.93896647
0.09868613 0.30810698 0.69376530
0.09945729 0.38621432 0.81264228
0.84877835 0.53726971 0.94889084
0.09933832 0.54168382 0.82323970
0.85009887 0.46403329 0.56189460
0.84500436 0.22852431 0.94263856
0.09906572 0.46514512 0.69302612
0.09503494 0.22940121 0.81490798
0.34837898 0.30711223 0.06306101
0.34904417 0.38497034 0.44408616
0.59839449 0.30714572 0.19282294
0.59923605 0.38316778 0.31794499
0.35465804 0.54071970 0.43488249
0.60561274 0.53858628 0.30912958
0.35068468 0.45830449 0.06658289
0.34492855 0.22907834 0.44196334
0.60053967 0.45891259 0.19476618
0.59497911 0.22871171 0.31396403
0.34844555 0.30746764 0.56449082
0.34957133 0.38372876 0.93947831
0.59857667 0.30789035 0.69341323
0.59925206 0.38588913 0.81228515
0.34842957 0.53680382 0.95053386
0.59697096 0.54014429 0.82287903
0.34960573 0.46390751 0.56257246
0.34494945 0.22850284 0.94275157
0.60008976 0.46441318 0.69248033
0.59492585 0.22926107 0.81489866
0.59852995 0.65947148 0.74301379
0.35859694 0.59387577 0.51953850
0.11182730 0.58958075 0.21144661
0.33390934 0.17782629 0.54117926
0.08363500 0.17691436 0.21591371
0.36250311 0.58873568 0.04661048
0.12902108 0.59901218 0.75377902
0.33374270 0.17696068 0.04113262
0.08393725 0.17860529 0.71446318
0.85307439 0.59423497 0.52605894
0.61430684 0.58985617 0.21107628
0.83377696 0.17812236 0.54148272
0.58393608 0.17706715 0.21585154
0.86201070 0.58941400 0.04458988
0.59438495 0.59484108 0.74267763
0.83389207 0.17700208 0.04106782
0.58379902 0.17837462 0.71467116
0.01198654 0.59353159 0.15108584
0.93308954 0.17475957 0.60159590
0.18272646 0.17334781 0.15584839
0.26224897 0.59360101 0.10614713
0.03440157 0.62355761 0.73114712
0.93290562 0.17345306 0.10122552
0.18342841 0.17503189 0.65457442
0.94409780 0.62153783 0.52209516
0.51338920 0.59390576 0.15147865
0.43311708 0.17443267 0.60133986
0.68294378 0.17349269 0.15571257
0.76228758 0.59395388 0.10497288
0.43283298 0.17343425 0.10121809
0.68322672 0.17493236 0.65466752
0.44784515 0.72640489 0.64527111
0.45286572 0.68339430 0.64174601
0.80049723 0.67480989 0.72128843
0.36268653 0.67882192 0.39217362
0.55804571 0.68048671 0.87919341
0.12468247 0.66838440 0.55269166
0.44526839 0.78455016 0.64951386
0.57334546 0.76476279 0.51949544
position of ions in cartesian coordinates (Angst):
6.50098751 7.77859891 0.68292067
6.50377834 9.75411646 4.81769808
0.75333744 7.77556508 2.09021658
0.75472447 9.70330678 3.44530714
6.55764671 13.71068990 4.73064584
0.79649809 13.61297762 3.33544691
6.50439039 11.60817538 0.71023880
6.47489489 5.80791106 4.79137622
0.76271233 11.60773673 2.08977583
0.72653330 5.78902557 3.40265266
2.53656227 16.65639212 5.72797222
6.50436794 7.79244981 6.11872772
6.50660526 9.71574980 10.17582377
0.75624168 7.80317900 7.51851494
0.76215116 9.78134111 8.80681568
6.50427337 13.60700013 10.28337674
0.76123948 13.71879276 8.92166267
6.51439265 11.75219991 6.08939787
6.47535291 5.78765238 10.21561916
0.75915052 11.78035834 7.51050425
0.72826225 5.80986092 8.83136966
2.66966296 7.77798576 0.68340856
2.67476038 9.74983582 4.81267718
4.58555682 7.77883393 2.08967233
4.59200577 9.70418383 3.44565252
2.71778003 13.69437527 4.71293461
4.64087099 13.64034384 3.35011763
2.68733177 11.60711117 0.72157609
2.64322197 5.80168385 4.78967163
4.60199555 11.62251204 2.11073173
4.55938442 5.79239851 3.40250982
2.67017309 7.78698694 6.11753378
2.67880006 9.71839132 10.18137071
4.58695288 7.79769258 7.51469946
4.59212846 9.77310528 8.80294536
2.67005064 13.59520091 10.30118258
4.57464816 13.67980232 8.91775400
2.67906367 11.74901438 6.09674402
2.64338213 5.78710863 10.21684388
4.59854784 11.76182108 7.50458938
4.55897628 5.80631171 8.83126865
4.58659486 16.70190660 8.05223363
2.74796421 15.04061653 5.63037380
0.85694378 14.93183999 2.29150189
2.55878066 4.50366419 5.86490035
0.64090337 4.48056846 2.33991301
2.77789758 14.91043758 0.50512989
0.98870144 15.17070227 8.16889922
2.55750368 4.48174157 0.44576490
0.64321954 4.52339330 7.74282324
6.53719436 15.04971370 5.70103751
4.70749475 14.93881533 2.28748853
6.38931622 4.51116251 5.86818902
4.47476057 4.48443805 2.33923926
6.60567420 14.92761685 0.48323212
4.55483131 15.06506416 8.04859057
6.39019832 4.48279008 0.44506264
4.47371027 4.51755130 7.74507718
0.09185405 15.03189975 1.63735653
7.15035845 4.42599582 6.51965118
1.40025114 4.39024131 1.68896952
2.00964008 15.03365790 1.15034405
0.26362267 15.79234474 7.92363144
7.14894906 4.39290689 1.09700728
1.40563025 4.43289265 7.09379318
7.23471585 15.74119139 5.65808099
3.93415278 15.04137606 1.64161351
3.31901950 4.41771669 6.51687641
5.23346648 4.39391057 1.68749761
5.84148595 15.04259476 1.13761839
3.31684241 4.39243050 1.09692676
5.23563468 4.43037194 7.09480213
3.43188217 18.39707553 6.99297079
3.47035530 17.30778072 6.95476836
6.13429032 17.09037024 7.81679025
2.77930315 17.19197971 4.25008749
4.27636008 17.23414251 9.52804757
0.95545424 16.92763699 5.98966322
3.41213620 19.86967426 7.03895057
4.39360359 19.36853537 5.62990715
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2349
Maximum index for augmentation-charges 4216 (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) : 0.2098854E+04 (-0.1159960E+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 = 22480.36800363
-Hartree energ DENC = -36663.05430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78071599
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01253280
eigenvalues EBANDS = -528.33988731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.85441192 eV
energy without entropy = 2098.84187912 energy(sigma->0) = 2098.85023432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237430E+04 (-0.2148060E+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 = 22480.36800363
-Hartree energ DENC = -36663.05430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78071599
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00759505
eigenvalues EBANDS = -2765.76499129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.57562982 eV
energy without entropy = -138.58322487 energy(sigma->0) = -138.57816150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3252807E+03 (-0.3197976E+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 = 22480.36800363
-Hartree energ DENC = -36663.05430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78071599
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167663
eigenvalues EBANDS = -3091.00641719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.85632739 eV
energy without entropy = -463.82465076 energy(sigma->0) = -463.84576852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1315279E+02 (-0.1310190E+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 = 22480.36800363
-Hartree energ DENC = -36663.05430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78071599
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03022835
eigenvalues EBANDS = -3104.16065844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.00912036 eV
energy without entropy = -476.97889201 energy(sigma->0) = -476.99904424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4711492E+00 (-0.4709081E+00)
number of electron 325.9999979 magnetization
augmentation part 12.3193572 magnetization
Broyden mixing:
rms(total) = 0.43259E+01 rms(broyden)= 0.43228E+01
rms(prec ) = 0.45265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -36663.05430608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78071599
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03035837
eigenvalues EBANDS = -3104.63167759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.48026954 eV
energy without entropy = -477.44991117 energy(sigma->0) = -477.47015008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2505797E+02 (-0.1467678E+02)
number of electron 325.9999953 magnetization
augmentation part 7.9010403 magnetization
Broyden mixing:
rms(total) = 0.41960E+01 rms(broyden)= 0.41938E+01
rms(prec ) = 0.46032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37053.45097374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.84109339
PAW double counting = 19965.72692591 -19297.21360070
entropy T*S EENTRO = 0.01946885
eigenvalues EBANDS = -2709.59508610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.42229456 eV
energy without entropy = -452.44176340 energy(sigma->0) = -452.42878417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1615666E+01 (-0.1291019E+02)
number of electron 325.9999995 magnetization
augmentation part 9.6016212 magnetization
Broyden mixing:
rms(total) = 0.21922E+01 rms(broyden)= 0.21890E+01
rms(prec ) = 0.23278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
1.1596 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37087.74437413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42782544
PAW double counting = 23476.42891697 -22806.03083629
entropy T*S EENTRO = -0.02266015
eigenvalues EBANDS = -2677.34671034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.03796067 eV
energy without entropy = -454.01530052 energy(sigma->0) = -454.03040729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6459103E+01 (-0.9762642E+00)
number of electron 325.9999995 magnetization
augmentation part 9.6426216 magnetization
Broyden mixing:
rms(total) = 0.13614E+01 rms(broyden)= 0.13612E+01
rms(prec ) = 0.14951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
0.3962 0.9535 1.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37137.07358789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24508337
PAW double counting = 29039.70341241 -28370.24943932
entropy T*S EENTRO = -0.01301846
eigenvalues EBANDS = -2625.44118553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.57885759 eV
energy without entropy = -447.56583913 energy(sigma->0) = -447.57451810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8218561E+00 (-0.1522924E+01)
number of electron 325.9999957 magnetization
augmentation part 8.8282064 magnetization
Broyden mixing:
rms(total) = 0.11931E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.12495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
1.9739 0.9671 0.3870 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37164.15272468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53522603
PAW double counting = 34835.89994993 -34167.59301326
entropy T*S EENTRO = 0.02009106
eigenvalues EBANDS = -2602.71640840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75700148 eV
energy without entropy = -446.77709254 energy(sigma->0) = -446.76369850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7759683E+00 (-0.4400693E+00)
number of electron 325.9999956 magnetization
augmentation part 8.8350362 magnetization
Broyden mixing:
rms(total) = 0.10678E+01 rms(broyden)= 0.10670E+01
rms(prec ) = 0.11182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
1.9223 0.9655 0.3950 0.4408 0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37165.75727219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55298162
PAW double counting = 34932.16525526 -34263.61185396
entropy T*S EENTRO = 0.03863245
eigenvalues EBANDS = -2600.61865415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98103314 eV
energy without entropy = -446.01966559 energy(sigma->0) = -445.99391063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4886867E+00 (-0.3368515E-01)
number of electron 325.9999959 magnetization
augmentation part 8.8520779 magnetization
Broyden mixing:
rms(total) = 0.96340E+00 rms(broyden)= 0.96310E+00
rms(prec ) = 0.10185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
1.6847 1.0586 1.0586 0.9336 0.3912 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37164.07153408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40809123
PAW double counting = 34619.18802249 -33950.38696808
entropy T*S EENTRO = 0.01903695
eigenvalues EBANDS = -2601.89887274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49234639 eV
energy without entropy = -445.51138335 energy(sigma->0) = -445.49869204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1387080E+01 (-0.2140256E+00)
number of electron 325.9999979 magnetization
augmentation part 9.3395022 magnetization
Broyden mixing:
rms(total) = 0.46321E+00 rms(broyden)= 0.45438E+00
rms(prec ) = 0.50214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
2.2792 1.0496 1.0496 0.8646 0.8646 0.3893 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37163.51688199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61567521
PAW double counting = 33535.17063805 -32865.66487059
entropy T*S EENTRO = -0.07888816
eigenvalues EBANDS = -2600.88081694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10526659 eV
energy without entropy = -444.02637843 energy(sigma->0) = -444.07897054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2904063E-01 (-0.1086414E+00)
number of electron 325.9999961 magnetization
augmentation part 9.0420242 magnetization
Broyden mixing:
rms(total) = 0.30801E+00 rms(broyden)= 0.30251E+00
rms(prec ) = 0.33435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
2.3024 1.0764 1.0764 0.7692 0.7692 0.4112 0.4112 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37168.77672829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91067337
PAW double counting = 34523.71930621 -33854.21230995
entropy T*S EENTRO = -0.02387969
eigenvalues EBANDS = -2597.00124668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13430722 eV
energy without entropy = -444.11042753 energy(sigma->0) = -444.12634732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2754911E-01 (-0.5648074E-01)
number of electron 325.9999973 magnetization
augmentation part 9.2533570 magnetization
Broyden mixing:
rms(total) = 0.31449E+00 rms(broyden)= 0.31164E+00
rms(prec ) = 0.33218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
2.3092 1.0782 1.0782 1.0350 0.7884 0.7884 0.3983 0.4075 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37170.67711397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85067583
PAW double counting = 34453.24488983 -33783.69428260
entropy T*S EENTRO = -0.06786984
eigenvalues EBANDS = -2595.01293518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10675811 eV
energy without entropy = -444.03888827 energy(sigma->0) = -444.08413483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3868784E-01 (-0.3056858E-01)
number of electron 325.9999961 magnetization
augmentation part 9.0280681 magnetization
Broyden mixing:
rms(total) = 0.28420E+00 rms(broyden)= 0.28081E+00
rms(prec ) = 0.31318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.2807 1.5095 1.5095 0.9043 0.9043 0.9044 0.9044 0.4009 0.4009 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37171.89294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03267602
PAW double counting = 34730.25050838 -34060.77089833
entropy T*S EENTRO = -0.02457781
eigenvalues EBANDS = -2593.99008929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14544595 eV
energy without entropy = -444.12086814 energy(sigma->0) = -444.13725334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3078656E-01 (-0.5227706E-01)
number of electron 325.9999975 magnetization
augmentation part 9.2926965 magnetization
Broyden mixing:
rms(total) = 0.32316E+00 rms(broyden)= 0.31903E+00
rms(prec ) = 0.34982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.3072 1.5747 1.5747 1.1311 1.1311 0.7912 0.7912 0.8133 0.3989 0.3989
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37175.85304111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00359698
PAW double counting = 34689.53355584 -34019.94588180
entropy T*S EENTRO = -0.06853274
eigenvalues EBANDS = -2590.03423438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11465939 eV
energy without entropy = -444.04612665 energy(sigma->0) = -444.09181514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2455618E-01 (-0.2116232E-02)
number of electron 325.9999968 magnetization
augmentation part 9.1548477 magnetization
Broyden mixing:
rms(total) = 0.50359E-01 rms(broyden)= 0.44632E-01
rms(prec ) = 0.47983E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.5151 1.7942 1.7942 1.0972 1.0972 0.8240 0.8240 0.7483 0.7483 0.3979
0.3979 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37178.33714062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17792000
PAW double counting = 34805.19076338 -34135.63829223
entropy T*S EENTRO = -0.03531805
eigenvalues EBANDS = -2587.69791351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09010321 eV
energy without entropy = -444.05478516 energy(sigma->0) = -444.07833052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1818520E-01 (-0.1072896E-02)
number of electron 325.9999966 magnetization
augmentation part 9.1217111 magnetization
Broyden mixing:
rms(total) = 0.79559E-01 rms(broyden)= 0.78839E-01
rms(prec ) = 0.87897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.4919 2.1761 1.4958 1.4958 0.8382 0.8382 0.9213 0.9213 0.7586 0.7586
0.3986 0.3986 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37179.98389406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27587674
PAW double counting = 34878.14000807 -34208.60289356
entropy T*S EENTRO = -0.02574838
eigenvalues EBANDS = -2586.16151504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10828840 eV
energy without entropy = -444.08254003 energy(sigma->0) = -444.09970561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2986529E-02 (-0.2788743E-03)
number of electron 325.9999968 magnetization
augmentation part 9.1548909 magnetization
Broyden mixing:
rms(total) = 0.94065E-02 rms(broyden)= 0.72110E-02
rms(prec ) = 0.88898E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.5445 2.4159 1.4149 1.4149 1.0767 1.0767 0.8104 0.8104 0.8342 0.7990
0.7990 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37181.34552106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29445957
PAW double counting = 34885.27647838 -34215.72019239
entropy T*S EENTRO = -0.03866329
eigenvalues EBANDS = -2584.82174091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10530187 eV
energy without entropy = -444.06663858 energy(sigma->0) = -444.09241411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4697319E-02 (-0.1318828E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1367429 magnetization
Broyden mixing:
rms(total) = 0.46640E-01 rms(broyden)= 0.46525E-01
rms(prec ) = 0.51340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.7216 2.4067 1.3354 1.3354 1.4635 1.2925 0.8154 0.8154 0.8041 0.8041
0.7337 0.7337 0.3986 0.3986 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37181.91567010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31442431
PAW double counting = 34902.00870850 -34232.46334446
entropy T*S EENTRO = -0.03132511
eigenvalues EBANDS = -2584.27267017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10999919 eV
energy without entropy = -444.07867408 energy(sigma->0) = -444.09955749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1377096E-04 (-0.5840269E-04)
number of electron 325.9999968 magnetization
augmentation part 9.1531860 magnetization
Broyden mixing:
rms(total) = 0.12750E-01 rms(broyden)= 0.12379E-01
rms(prec ) = 0.13561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
3.0375 2.5316 2.5316 1.3079 1.3079 0.8408 0.8408 0.9051 0.9051 0.7879
0.7879 0.9101 0.7280 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37182.81981229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32618624
PAW double counting = 34898.06333430 -34228.52148256
entropy T*S EENTRO = -0.03718175
eigenvalues EBANDS = -2583.37090720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10998542 eV
energy without entropy = -444.07280367 energy(sigma->0) = -444.09759151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3002550E-02 (-0.7715536E-04)
number of electron 325.9999969 magnetization
augmentation part 9.1681899 magnetization
Broyden mixing:
rms(total) = 0.25724E-01 rms(broyden)= 0.25375E-01
rms(prec ) = 0.28344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
3.0586 2.5587 2.5587 1.3436 1.3436 0.8365 0.8365 0.9864 0.8897 0.8897
0.8226 0.8226 0.6882 0.6882 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37183.83901795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34289425
PAW double counting = 34893.23960111 -34223.70372104
entropy T*S EENTRO = -0.04281624
eigenvalues EBANDS = -2582.35980593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11298797 eV
energy without entropy = -444.07017173 energy(sigma->0) = -444.09871589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6891255E-04 (-0.2094675E-04)
number of electron 325.9999968 magnetization
augmentation part 9.1623573 magnetization
Broyden mixing:
rms(total) = 0.13901E-01 rms(broyden)= 0.13894E-01
rms(prec ) = 0.15568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
3.1795 2.5706 2.5706 1.4349 1.4349 1.0221 1.0221 0.8600 0.8600 0.8961
0.8961 0.8417 0.8417 0.7742 0.7742 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.06327320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34647324
PAW double counting = 34894.06622297 -34224.53243256
entropy T*S EENTRO = -0.04097603
eigenvalues EBANDS = -2582.13894914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11305688 eV
energy without entropy = -444.07208085 energy(sigma->0) = -444.09939821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7224218E-03 (-0.8066717E-05)
number of electron 325.9999969 magnetization
augmentation part 9.1698327 magnetization
Broyden mixing:
rms(total) = 0.29728E-01 rms(broyden)= 0.29688E-01
rms(prec ) = 0.33002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
3.8997 2.4814 2.1964 2.1964 1.3303 1.3303 0.9971 0.9971 0.8376 0.8376
1.0797 0.8604 0.8686 0.8686 0.7227 0.7227 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.21220812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33753072
PAW double counting = 34886.18709751 -34216.65069876
entropy T*S EENTRO = -0.04340368
eigenvalues EBANDS = -2581.98197481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11377931 eV
energy without entropy = -444.07037563 energy(sigma->0) = -444.09931141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3195933E-03 (-0.1723827E-04)
number of electron 325.9999968 magnetization
augmentation part 9.1583487 magnetization
Broyden mixing:
rms(total) = 0.37826E-02 rms(broyden)= 0.27788E-02
rms(prec ) = 0.31577E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
4.1425 2.5946 1.9563 1.9563 1.5144 1.5144 0.9392 0.9392 0.8383 0.8383
1.0592 0.9093 0.9093 0.7267 0.7267 0.8067 0.8067 0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.36049851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33920112
PAW double counting = 34888.20371625 -34218.66884559
entropy T*S EENTRO = -0.03904450
eigenvalues EBANDS = -2581.83786632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11345971 eV
energy without entropy = -444.07441521 energy(sigma->0) = -444.10044488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7389261E-03 (-0.5093512E-05)
number of electron 325.9999968 magnetization
augmentation part 9.1593233 magnetization
Broyden mixing:
rms(total) = 0.43797E-02 rms(broyden)= 0.43678E-02
rms(prec ) = 0.48621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
4.4104 2.5053 2.1787 2.1787 1.4432 1.4432 1.2849 1.1026 1.1026 0.8390
0.8390 0.9677 0.8848 0.8848 0.7876 0.7876 0.7148 0.7148 0.3985 0.3985
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.40413767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33915912
PAW double counting = 34888.14466056 -34218.60901261
entropy T*S EENTRO = -0.03934132
eigenvalues EBANDS = -2581.79540455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11419864 eV
energy without entropy = -444.07485732 energy(sigma->0) = -444.10108487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1781400E-03 (-0.3450514E-05)
number of electron 325.9999968 magnetization
augmentation part 9.1551637 magnetization
Broyden mixing:
rms(total) = 0.47363E-02 rms(broyden)= 0.46373E-02
rms(prec ) = 0.51065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
5.3795 2.7819 2.1328 2.1328 1.7053 1.7053 1.3922 1.0387 1.0387 0.8388
0.8388 1.0788 0.8879 0.8879 0.7224 0.7224 0.8114 0.8114 0.8001 0.3985
0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.47495527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34224827
PAW double counting = 34892.54805026 -34223.01313480
entropy T*S EENTRO = -0.03792772
eigenvalues EBANDS = -2581.72853535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11437678 eV
energy without entropy = -444.07644906 energy(sigma->0) = -444.10173421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1020916E-03 (-0.1790099E-05)
number of electron 325.9999968 magnetization
augmentation part 9.1582540 magnetization
Broyden mixing:
rms(total) = 0.27316E-02 rms(broyden)= 0.26798E-02
rms(prec ) = 0.29670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
6.0059 2.8509 2.4182 1.8735 1.8735 1.5223 1.5223 1.0672 1.0672 1.2536
0.8385 0.8385 1.0211 0.8929 0.8929 0.7264 0.7264 0.8558 0.7805 0.7805
0.3985 0.3985 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.51948071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33927652
PAW double counting = 34890.50527810 -34220.96940456
entropy T*S EENTRO = -0.03905933
eigenvalues EBANDS = -2581.68096673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11447887 eV
energy without entropy = -444.07541954 energy(sigma->0) = -444.10145909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4101284E-04 (-0.5470722E-06)
number of electron 325.9999968 magnetization
augmentation part 9.1567560 magnetization
Broyden mixing:
rms(total) = 0.95264E-03 rms(broyden)= 0.91449E-03
rms(prec ) = 0.10244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
6.6177 2.6560 2.4498 2.1035 2.1035 1.6974 1.6974 1.0757 1.0757 0.8388
0.8388 0.2435 0.3985 0.3985 0.9886 0.9886 0.7219 0.7219 1.0125 1.0125
0.8465 0.8465 0.9143 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.53610369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33966999
PAW double counting = 34891.27987694 -34221.74396711
entropy T*S EENTRO = -0.03849084
eigenvalues EBANDS = -2581.66538301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11451988 eV
energy without entropy = -444.07602904 energy(sigma->0) = -444.10168960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2257873E-04 (-0.2536206E-06)
number of electron 325.9999968 magnetization
augmentation part 9.1565190 magnetization
Broyden mixing:
rms(total) = 0.14295E-02 rms(broyden)= 0.14263E-02
rms(prec ) = 0.15700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
7.0616 2.6404 2.6404 2.2329 2.2329 1.7151 1.7151 1.1996 1.1996 1.1174
1.1174 0.8384 0.8384 1.1117 0.2435 0.3985 0.3985 0.9166 0.9166 0.7246
0.7246 0.8309 0.8309 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.54991243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33967345
PAW double counting = 34891.56568505 -34222.02961368
entropy T*S EENTRO = -0.03841942
eigenvalues EBANDS = -2581.65183327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11454246 eV
energy without entropy = -444.07612305 energy(sigma->0) = -444.10173599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1465611E-04 (-0.1154481E-06)
number of electron 325.9999968 magnetization
augmentation part 9.1571433 magnetization
Broyden mixing:
rms(total) = 0.21391E-03 rms(broyden)= 0.17206E-03
rms(prec ) = 0.18939E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
7.2751 2.5933 2.5933 2.3206 1.8436 1.8436 1.7226 1.7226 1.0836 1.0836
1.1981 1.1981 0.8386 0.8386 0.2435 0.3985 0.3985 0.7239 0.7239 0.9506
0.9506 0.8548 0.8548 0.7895 0.7895 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.55785421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33900789
PAW double counting = 34891.09841707 -34221.56199531
entropy T*S EENTRO = -0.03864664
eigenvalues EBANDS = -2581.64336376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11455712 eV
energy without entropy = -444.07591048 energy(sigma->0) = -444.10167491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.9871863E-05 (-0.1015490E-06)
number of electron 325.9999968 magnetization
augmentation part 9.1571433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22480.36800363
-Hartree energ DENC = -37184.56127652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33874341
PAW double counting = 34890.69489956 -34221.15828624
entropy T*S EENTRO = -0.03872851
eigenvalues EBANDS = -2581.63979653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11456699 eV
energy without entropy = -444.07583848 energy(sigma->0) = -444.10165749
--------------------------------------------------------------------------------------------------------
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 -89.7366 2 -89.7717 3 -89.7371 4 -89.7399 5 -89.8761
6 -89.8925 7 -89.6122 8 -90.0844 9 -89.6116 10 -90.0769
11 -90.3646 12 -89.7122 13 -89.7433 14 -89.7214 15 -89.7977
16 -89.8696 17 -89.8659 18 -89.7195 19 -90.0724 20 -89.7334
21 -90.0842 22 -89.7355 23 -89.7862 24 -89.7374 25 -89.7375
26 -89.9773 27 -89.8751 28 -89.5787 29 -90.0880 30 -89.6069
31 -90.0769 32 -89.7171 33 -89.7431 34 -89.7181 35 -89.7900
36 -89.8119 37 -89.9501 38 -89.7449 39 -90.0732 40 -89.7480
41 -90.0834 42 -90.2499 43 -76.5837 44 -76.6825 45 -76.8679
46 -76.8690 47 -76.5992 48 -76.4174 49 -76.8693 50 -76.8714
51 -76.3872 52 -76.6465 53 -76.8620 54 -76.8671 55 -76.6549
56 -76.4863 57 -76.8680 58 -76.8647 59 -39.8678 60 -40.1716
61 -40.2034 62 -39.8034 63 -40.1910 64 -40.1994 65 -40.1776
66 -40.1879 67 -39.7925 68 -40.1793 69 -40.2001 70 -39.8123
71 -40.2028 72 -40.1706 73 -37.5139 74 -67.8439 75 -80.6203
76 -80.4419 77 -80.3620 78 -81.0057 79 -79.1616 80 -78.7246
E-fermi : -0.7787 XC(G=0): -5.5515 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2426 2.00000
2 -24.9370 2.00000
3 -24.5444 2.00000
4 -24.3674 2.00000
5 -22.7639 2.00000
6 -21.6080 2.00000
7 -21.5644 2.00000
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10 -21.0749 2.00000
11 -21.0724 2.00000
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15 -20.7400 2.00000
16 -20.6693 2.00000
17 -20.6412 2.00000
18 -20.6348 2.00000
19 -20.6094 2.00000
20 -20.5744 2.00000
21 -20.5525 2.00000
22 -20.2998 2.00000
23 -15.8823 2.00000
24 -12.2482 2.00000
25 -11.5694 2.00000
26 -11.2538 2.00000
27 -11.1708 2.00000
28 -10.8430 2.00000
29 -10.8249 2.00000
30 -10.6180 2.00000
31 -10.5240 2.00000
32 -10.3326 2.00000
33 -10.2997 2.00000
34 -10.2094 2.00000
35 -10.1915 2.00000
36 -10.1139 2.00000
37 -10.0842 2.00000
38 -9.9743 2.00000
39 -9.9337 2.00000
40 -9.9265 2.00000
41 -9.6156 2.00000
42 -9.5704 2.00000
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44 -9.5105 2.00000
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48 -9.0554 2.00000
49 -8.9722 2.00000
50 -8.7696 2.00000
51 -8.7315 2.00000
52 -8.5934 2.00000
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54 -8.3553 2.00000
55 -8.2274 2.00000
56 -8.0449 2.00000
57 -7.9677 2.00000
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60 -7.6800 2.00000
61 -7.5764 2.00000
62 -7.5310 2.00000
63 -7.4728 2.00000
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65 -7.0437 2.00000
66 -6.9963 2.00000
67 -6.9400 2.00000
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70 -6.8035 2.00000
71 -6.7889 2.00000
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73 -6.6804 2.00000
74 -6.6460 2.00000
75 -6.5824 2.00000
76 -6.5343 2.00000
77 -6.4140 2.00000
78 -6.2699 2.00000
79 -6.1999 2.00000
80 -6.1354 2.00000
81 -5.9140 2.00000
82 -5.7770 2.00000
83 -5.7178 2.00000
84 -5.6580 2.00000
85 -5.6183 2.00000
86 -5.6010 2.00000
87 -5.5676 2.00000
88 -5.5325 2.00000
89 -5.4608 2.00000
90 -5.4018 2.00000
91 -5.2884 2.00000
92 -5.2369 2.00000
93 -5.1196 2.00000
94 -5.1087 2.00000
95 -5.0303 2.00000
96 -4.9569 2.00000
97 -4.8976 2.00000
98 -4.8917 2.00000
99 -4.8782 2.00000
100 -4.8493 2.00000
101 -4.7657 2.00000
102 -4.6650 2.00000
103 -4.6514 2.00000
104 -4.5986 2.00000
105 -4.5884 2.00000
106 -4.5775 2.00000
107 -4.5404 2.00000
108 -4.5235 2.00000
109 -4.4860 2.00000
110 -4.4268 2.00000
111 -4.4123 2.00000
112 -4.3766 2.00000
113 -4.3378 2.00000
114 -4.3061 2.00000
115 -4.2928 2.00000
116 -4.2661 2.00000
117 -4.1456 2.00000
118 -4.0939 2.00000
119 -4.0123 2.00000
120 -4.0026 2.00000
121 -3.9714 2.00000
122 -3.9585 2.00000
123 -3.8911 2.00000
124 -3.6573 2.00000
125 -3.6184 2.00000
126 -3.6086 2.00000
127 -3.5916 2.00000
128 -3.4924 2.00000
129 -3.4320 2.00000
130 -3.3831 2.00000
131 -3.3679 2.00000
132 -3.3400 2.00000
133 -3.3368 2.00000
134 -3.2836 2.00000
135 -3.0868 2.00000
136 -3.0449 2.00000
137 -2.9088 2.00000
138 -2.5382 2.00000
139 -2.5215 2.00000
140 -2.4394 2.00000
141 -2.3498 2.00000
142 -2.3253 2.00000
143 -2.2242 2.00000
144 -2.2153 2.00000
145 -2.2050 2.00000
146 -2.1783 2.00000
147 -2.1376 2.00000
148 -2.1253 2.00000
149 -2.1055 2.00000
150 -2.0545 2.00000
151 -2.0012 2.00000
152 -1.9550 2.00000
153 -1.8516 2.00000
154 -1.8499 2.00000
155 -1.8342 2.00000
156 -1.7014 2.00000
157 -1.6500 2.00000
158 -1.5423 2.00000
159 -1.4686 2.00001
160 -1.3428 2.00049
161 -1.0844 2.05273
162 -0.8694 1.68747
163 -0.7336 0.62876
164 -0.5472 -0.06939
165 0.4171 -0.00000
166 0.7372 -0.00000
167 0.7430 -0.00000
168 0.8096 -0.00000
169 0.8167 -0.00000
170 0.8227 -0.00000
171 0.9951 -0.00000
172 1.0190 -0.00000
173 1.0554 -0.00000
174 1.1086 -0.00000
175 1.1671 -0.00000
176 1.3112 -0.00000
177 1.3274 -0.00000
178 1.4763 -0.00000
179 1.6589 -0.00000
180 1.6929 -0.00000
181 1.8057 -0.00000
182 1.8132 -0.00000
183 2.1723 -0.00000
184 2.1797 -0.00000
185 2.2498 -0.00000
186 2.3335 -0.00000
187 2.3425 -0.00000
188 2.3815 -0.00000
189 2.5008 -0.00000
190 2.5495 -0.00000
191 2.5708 -0.00000
192 2.5900 -0.00000
193 2.6248 -0.00000
194 2.6572 -0.00000
195 2.6802 -0.00000
196 2.9157 -0.00000
197 2.9211 -0.00000
198 2.9815 -0.00000
199 3.0941 -0.00000
200 3.2529 -0.00000
201 3.2801 -0.00000
202 3.2835 -0.00000
203 3.3043 -0.00000
204 3.3154 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2416 2.00000
2 -24.9368 2.00000
3 -24.5437 2.00000
4 -24.3669 2.00000
5 -22.7635 2.00000
6 -21.4513 2.00000
7 -21.4481 2.00000
8 -21.4176 2.00000
9 -21.4150 2.00000
10 -21.2960 2.00000
11 -21.2680 2.00000
12 -20.7563 2.00000
13 -20.7532 2.00000
14 -20.7261 2.00000
15 -20.7171 2.00000
16 -20.7132 2.00000
17 -20.6895 2.00000
18 -20.6402 2.00000
19 -20.6075 2.00000
20 -20.5533 2.00000
21 -20.4729 2.00000
22 -20.4432 2.00000
23 -15.8816 2.00000
24 -11.7212 2.00000
25 -11.7132 2.00000
26 -11.1037 2.00000
27 -11.0774 2.00000
28 -10.8773 2.00000
29 -10.8301 2.00000
30 -10.7141 2.00000
31 -10.7032 2.00000
32 -10.6455 2.00000
33 -10.5169 2.00000
34 -10.4568 2.00000
35 -10.4056 2.00000
36 -10.2509 2.00000
37 -10.1893 2.00000
38 -10.1721 2.00000
39 -10.1348 2.00000
40 -9.6648 2.00000
41 -9.6176 2.00000
42 -9.5715 2.00000
43 -9.4885 2.00000
44 -9.4515 2.00000
45 -9.3586 2.00000
46 -9.2909 2.00000
47 -9.2869 2.00000
48 -9.2446 2.00000
49 -9.1849 2.00000
50 -8.6001 2.00000
51 -8.5615 2.00000
52 -8.5462 2.00000
53 -8.3429 2.00000
54 -8.3352 2.00000
55 -8.2593 2.00000
56 -8.1717 2.00000
57 -7.9470 2.00000
58 -7.8600 2.00000
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60 -7.4390 2.00000
61 -7.4310 2.00000
62 -7.3674 2.00000
63 -7.3423 2.00000
64 -7.2444 2.00000
65 -7.2155 2.00000
66 -7.0360 2.00000
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68 -6.7938 2.00000
69 -6.7690 2.00000
70 -6.6759 2.00000
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72 -6.5284 2.00000
73 -6.4851 2.00000
74 -6.3967 2.00000
75 -6.2613 2.00000
76 -5.9982 2.00000
77 -5.9253 2.00000
78 -5.8892 2.00000
79 -5.8396 2.00000
80 -5.7866 2.00000
81 -5.7520 2.00000
82 -5.7304 2.00000
83 -5.6587 2.00000
84 -5.6112 2.00000
85 -5.5325 2.00000
86 -5.4853 2.00000
87 -5.4119 2.00000
88 -5.3532 2.00000
89 -5.3359 2.00000
90 -5.2832 2.00000
91 -5.2688 2.00000
92 -5.2413 2.00000
93 -5.2099 2.00000
94 -5.1409 2.00000
95 -5.1143 2.00000
96 -5.0815 2.00000
97 -5.0393 2.00000
98 -4.9025 2.00000
99 -4.8861 2.00000
100 -4.8676 2.00000
101 -4.8566 2.00000
102 -4.8163 2.00000
103 -4.7949 2.00000
104 -4.7753 2.00000
105 -4.7179 2.00000
106 -4.6622 2.00000
107 -4.5751 2.00000
108 -4.5701 2.00000
109 -4.5290 2.00000
110 -4.4732 2.00000
111 -4.4445 2.00000
112 -4.4078 2.00000
113 -4.3709 2.00000
114 -4.3586 2.00000
115 -4.2466 2.00000
116 -4.2171 2.00000
117 -4.1922 2.00000
118 -4.1600 2.00000
119 -4.0980 2.00000
120 -4.0734 2.00000
121 -3.9670 2.00000
122 -3.9494 2.00000
123 -3.8625 2.00000
124 -3.8304 2.00000
125 -3.7929 2.00000
126 -3.7320 2.00000
127 -3.7200 2.00000
128 -3.6969 2.00000
129 -3.5735 2.00000
130 -3.5294 2.00000
131 -3.3524 2.00000
132 -3.3260 2.00000
133 -3.2848 2.00000
134 -3.2466 2.00000
135 -3.2249 2.00000
136 -3.1541 2.00000
137 -3.1484 2.00000
138 -2.9834 2.00000
139 -2.9752 2.00000
140 -2.9680 2.00000
141 -2.9172 2.00000
142 -2.8976 2.00000
143 -2.7928 2.00000
144 -2.7552 2.00000
145 -2.5850 2.00000
146 -2.5092 2.00000
147 -2.3249 2.00000
148 -2.2248 2.00000
149 -2.2215 2.00000
150 -2.1067 2.00000
151 -2.1015 2.00000
152 -2.0481 2.00000
153 -2.0446 2.00000
154 -1.9341 2.00000
155 -1.9333 2.00000
156 -1.8491 2.00000
157 -1.8119 2.00000
158 -1.8068 2.00000
159 -1.7376 2.00000
160 -1.7350 2.00000
161 -1.6109 2.00000
162 -1.5841 2.00000
163 -1.4482 2.00002
164 -0.7324 0.62008
165 0.4846 -0.00000
166 0.4926 -0.00000
167 0.9572 -0.00000
168 0.9613 -0.00000
169 1.6402 -0.00000
170 1.6694 -0.00000
171 1.7259 -0.00000
172 1.7300 -0.00000
173 1.7447 -0.00000
174 1.7634 -0.00000
175 1.9023 -0.00000
176 1.9072 -0.00000
177 2.0932 -0.00000
178 2.1041 -0.00000
179 2.3026 -0.00000
180 2.3205 -0.00000
181 2.3627 -0.00000
182 2.3772 -0.00000
183 2.4736 -0.00000
184 2.4788 -0.00000
185 2.4918 -0.00000
186 2.5035 -0.00000
187 2.5172 -0.00000
188 2.5243 -0.00000
189 2.7083 -0.00000
190 2.7140 -0.00000
191 2.7417 -0.00000
192 2.7530 -0.00000
193 2.9209 -0.00000
194 2.9437 -0.00000
195 3.4416 -0.00000
196 3.4494 -0.00000
197 3.5252 -0.00000
198 3.5358 -0.00000
199 3.5986 -0.00000
200 3.6131 -0.00000
201 3.6276 -0.00000
202 3.6358 -0.00000
203 3.7299 -0.00000
204 3.7482 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2420 2.00000
2 -24.9365 2.00000
3 -24.5441 2.00000
4 -24.3671 2.00000
5 -22.7636 2.00000
6 -21.5919 2.00000
7 -21.5813 2.00000
8 -21.4559 2.00000
9 -21.0746 2.00000
10 -21.0740 2.00000
11 -21.0732 2.00000
12 -21.0714 2.00000
13 -20.8844 2.00000
14 -20.8477 2.00000
15 -20.7444 2.00000
16 -20.6694 2.00000
17 -20.6405 2.00000
18 -20.6121 2.00000
19 -20.6063 2.00000
20 -20.5953 2.00000
21 -20.5484 2.00000
22 -20.3018 2.00000
23 -15.8822 2.00000
24 -12.0012 2.00000
25 -11.9659 2.00000
26 -11.3569 2.00000
27 -11.3213 2.00000
28 -10.7352 2.00000
29 -10.6742 2.00000
30 -10.3707 2.00000
31 -10.2634 2.00000
32 -10.2277 2.00000
33 -10.2227 2.00000
34 -10.1584 2.00000
35 -10.0925 2.00000
36 -10.0600 2.00000
37 -10.0467 2.00000
38 -10.0186 2.00000
39 -9.9701 2.00000
40 -9.9447 2.00000
41 -9.9352 2.00000
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43 -9.5928 2.00000
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45 -9.5310 2.00000
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49 -9.1311 2.00000
50 -8.7403 2.00000
51 -8.6784 2.00000
52 -8.6609 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 28418.01476-33859.31272 27921.60043 125.67824 -96.44729 -94.07469
Hartree 32851.52199-27571.74575 31904.58153 103.64698 -107.52545 -63.75508
E(xc) -1327.82155 -1329.24206 -1327.31799 0.15921 -0.05550 -0.12900
Local -65521.80894 57155.51284-64051.52740 -243.70522 211.64010 141.61546
n-local 894.57591 907.67896 910.73676 -3.03509 3.36248 1.34265
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Kinetic 4560.65482 4553.96842 4504.22811 15.87624 -10.50243 9.66045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -5.0117101 -16.9254509 -19.6412993 0.3516443 -1.3010423 -1.2765244
in kB -3.8177062 -12.8930840 -14.9619010 0.2678676 -0.9910783 -0.9724016
external PRESSURE = -10.5575637 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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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.565E+02 0.236E+02 0.209E+02 0.625E+01 0.257E-04 0.364E-02 -.135E-03
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.647E+01 0.110E-04 0.317E-02 -.200E-03
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0.263E+02 0.622E+03 0.506E+02 -.501E+02 -.643E+03 -.570E+02 0.239E+02 0.208E+02 0.638E+01 0.819E-05 0.281E-02 -.405E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.589E+01 0.176E-04 0.330E-02 0.733E-03
0.427E+02 -.314E+03 0.489E+02 -.706E+02 0.315E+03 -.279E+02 0.279E+02 -.744E+00 -.210E+02 -.152E-04 -.619E-02 -.257E-03
-.472E+02 -.442E+03 -.233E+02 0.693E+02 0.463E+03 0.291E+02 -.221E+02 -.211E+02 -.580E+01 0.960E-05 -.560E-02 0.679E-04
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.619E+01 0.173E-04 0.366E-02 -.143E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.646E+01 0.371E-05 0.318E-02 -.183E-03
-.454E+02 -.447E+03 0.586E+01 0.678E+02 0.468E+03 -.123E+02 -.225E+02 -.206E+02 0.646E+01 0.125E-04 -.544E-02 -.887E-03
-.630E+01 -.201E+03 -.113E+02 0.499E+01 0.197E+03 -.678E+01 0.133E+01 0.417E+01 0.181E+02 0.356E-04 -.636E-02 0.104E-02
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.208E+02 0.639E+01 0.163E-04 0.283E-02 -.407E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.596E+01 -.206E-06 0.328E-02 0.738E-03
0.399E+02 -.858E+02 0.309E+02 -.450E+02 0.867E+02 -.353E+02 0.507E+01 -.917E+00 0.447E+01 0.763E-04 -.911E-03 0.144E-04
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.826E+00 -.466E+01 0.439E-04 0.558E-03 0.742E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.869E+00 0.469E+01 0.177E-04 0.468E-03 -.687E-04
0.418E+02 -.855E+02 -.289E+02 -.468E+02 0.866E+02 0.333E+02 0.510E+01 -.108E+01 -.442E+01 0.149E-03 -.905E-03 -.188E-03
0.483E+02 -.115E+03 -.432E+01 -.538E+02 0.120E+03 0.246E+01 0.565E+01 -.521E+01 0.205E+01 0.113E-03 -.114E-02 0.159E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.865E+00 -.469E+01 0.458E-04 0.450E-03 -.281E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.863E+00 0.464E+01 -.356E-05 0.543E-03 0.884E-04
-.340E+02 -.115E+03 0.233E+02 0.394E+02 0.121E+03 -.235E+02 -.551E+01 -.577E+01 0.167E+00 -.119E-03 -.127E-02 0.134E-04
0.372E+02 -.825E+02 0.293E+02 -.423E+02 0.834E+02 -.336E+02 0.509E+01 -.935E+00 0.438E+01 0.738E-05 -.899E-03 -.470E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.834E+00 -.467E+01 0.234E-04 0.557E-03 0.577E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.259E-04 0.468E-03 -.751E-04
0.346E+02 -.853E+02 -.333E+02 -.396E+02 0.863E+02 0.377E+02 0.502E+01 -.101E+01 -.442E+01 0.597E-04 -.904E-03 -.157E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.861E+00 -.469E+01 0.155E-04 0.449E-03 -.532E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.839E+00 0.465E+01 -.172E-04 0.541E-03 0.988E-04
0.154E+02 -.126E+03 -.196E+02 -.156E+02 0.131E+03 0.198E+02 0.160E+00 -.523E+01 -.140E+00 -.610E-03 -.273E-02 0.976E-03
0.246E+02 -.471E+03 -.357E+02 -.262E+02 0.471E+03 0.373E+02 0.157E+01 0.764E-01 -.145E+01 -.109E-02 -.976E-02 0.203E-02
-.209E+03 -.754E+03 -.619E+02 0.250E+03 0.768E+03 0.548E+02 -.416E+02 -.137E+02 0.710E+01 0.136E-02 -.802E-02 0.201E-02
-.200E+02 -.755E+03 0.344E+03 0.282E+02 0.773E+03 -.388E+03 -.818E+01 -.177E+02 0.443E+02 -.190E-02 -.935E-02 -.209E-02
0.445E+02 -.785E+03 -.333E+03 -.543E+02 0.802E+03 0.376E+03 0.988E+01 -.169E+02 -.433E+02 0.406E-03 -.712E-02 0.168E-02
0.194E+03 -.743E+03 0.456E+02 -.233E+03 0.756E+03 -.375E+02 0.390E+02 -.122E+02 -.826E+01 -.857E-03 -.807E-02 0.240E-03
0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.857E+03 0.177E+03 0.417E+01 -.133E+02 -.594E+01 -.734E-02 0.318E-02 0.120E-01
-.178E+03 -.745E+03 0.260E+03 0.184E+03 0.745E+03 -.268E+03 -.591E+01 0.375E+00 0.812E+01 0.624E-02 -.508E-02 -.866E-02
-----------------------------------------------------------------------------------------------
-.668E+02 0.130E+02 0.120E+02 0.227E-12 -.102E-11 0.114E-12 0.668E+02 -.129E+02 -.120E+02 -.330E-02 -.809E-01 0.928E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50099 7.77860 0.68292 0.001166 -0.008986 -0.007412
6.50378 9.75412 4.81770 0.011231 -0.003755 0.024124
0.75334 7.77557 2.09022 0.000954 -0.001970 0.012067
0.75472 9.70331 3.44531 0.007571 0.008265 -0.013700
6.55765 13.71069 4.73065 0.008620 -0.000342 0.014439
0.79650 13.61298 3.33545 -0.003399 0.002999 -0.019304
6.50439 11.60818 0.71024 0.036220 0.070279 -0.057531
6.47489 5.80791 4.79138 0.002156 -0.000774 0.009183
0.76271 11.60774 2.08978 0.009090 0.030155 0.037876
0.72653 5.78903 3.40265 0.002817 0.001277 -0.008318
2.53656 16.65639 5.72797 0.273186 0.045905 0.305204
6.50437 7.79245 6.11873 -0.003087 0.000618 -0.013160
6.50661 9.71575 10.17582 -0.001552 -0.000859 0.018832
0.75624 7.80318 7.51851 0.004032 0.012158 0.010545
0.76215 9.78134 8.80682 0.005056 0.040277 -0.037817
6.50427 13.60700 10.28338 0.031974 0.005864 0.019767
0.76124 13.71879 8.92166 0.055868 -0.010385 0.020787
6.51439 11.75220 6.08940 0.004525 0.005145 0.039645
6.47535 5.78765 10.21562 -0.002266 0.000267 0.012050
0.75915 11.78036 7.51050 0.006596 -0.017289 -0.000472
0.72826 5.80986 8.83137 0.001121 -0.001239 -0.005517
2.66966 7.77799 0.68341 -0.001347 -0.004026 -0.006835
2.67476 9.74984 4.81268 -0.011303 0.042046 0.047148
4.58556 7.77883 2.08967 -0.000300 -0.014547 0.010122
4.59201 9.70418 3.44565 -0.010046 0.010348 -0.017480
2.71778 13.69438 4.71293 -0.023831 -0.384298 -0.225329
4.64087 13.64034 3.35012 0.014118 -0.032650 -0.038362
2.68733 11.60711 0.72158 -0.012860 0.022126 -0.029331
2.64322 5.80168 4.78967 0.001813 0.007650 0.009334
4.60200 11.62251 2.11073 0.002878 0.026098 0.002129
4.55938 5.79240 3.40251 -0.000093 -0.002786 -0.008037
2.67017 7.78699 6.11753 0.003863 0.024794 -0.022138
2.67880 9.71839 10.18137 -0.002953 -0.007763 0.011288
4.58695 7.79769 7.51470 -0.000462 0.006770 0.018408
4.59213 9.77311 8.80295 -0.007994 -0.001046 -0.018053
2.67005 13.59520 10.30118 0.032398 -0.030601 0.073743
4.57465 13.67980 8.91775 0.010905 -0.134360 0.098868
2.67906 11.74901 6.09674 -0.012873 0.013820 0.006783
2.64338 5.78711 10.21684 0.002660 -0.001499 0.008999
4.59855 11.76182 7.50459 -0.017250 -0.032193 -0.016948
4.55898 5.80631 8.83127 0.002941 0.002445 -0.010655
4.58659 16.70191 8.05223 -0.209461 -0.035063 -0.102675
2.74796 15.04062 5.63037 -0.150575 -0.010867 0.272292
0.85694 14.93184 2.29150 -0.029162 0.013635 0.002383
2.55878 4.50366 5.86490 0.004356 -0.000599 -0.003339
0.64090 4.48057 2.33991 0.003752 -0.006711 0.005290
2.77790 14.91044 0.50513 -0.027016 -0.003468 0.008466
0.98870 15.17070 8.16890 -0.368425 0.212958 -0.124635
2.55750 4.48174 0.44576 0.004598 -0.007278 -0.003785
0.64322 4.52339 7.74282 0.004692 -0.010841 0.004201
6.53719 15.04971 5.70104 0.034276 -0.017507 -0.011943
4.70749 14.93882 2.28749 -0.016615 0.028668 -0.017969
6.38932 4.51116 5.86819 0.003527 -0.003439 -0.005144
4.47476 4.48444 2.33924 0.004181 -0.007777 0.004756
6.60567 14.92762 0.48323 -0.034994 0.028482 0.022703
4.55483 15.06506 8.04859 0.021612 -0.020647 0.005869
6.39020 4.48279 0.44506 0.003815 -0.008447 -0.004716
4.47371 4.51755 7.74508 0.005374 -0.006414 0.005401
0.09185 15.03190 1.63736 0.013731 -0.029448 0.024865
7.15036 4.42600 6.51965 -0.000342 0.004353 -0.001901
1.40025 4.39024 1.68897 -0.000804 0.003821 0.000749
2.00964 15.03366 1.15034 0.026521 -0.003668 -0.014686
0.26362 15.79234 7.92363 0.211089 -0.300816 0.191906
7.14895 4.39291 1.09701 -0.000569 0.003606 -0.001126
1.40563 4.43289 7.09379 0.000518 0.001072 -0.001108
7.23472 15.74119 5.65808 -0.098041 -0.015443 -0.054195
3.93415 15.04138 1.64161 0.015385 -0.016724 0.039003
3.31902 4.41772 6.51688 0.001165 0.005781 -0.000874
5.23347 4.39391 1.68750 -0.000190 0.004724 0.001322
5.84149 15.04259 1.13762 0.015155 -0.005548 -0.020195
3.31684 4.39243 1.09693 -0.000745 0.004032 0.000121
5.23563 4.43037 7.09480 -0.000168 0.002405 0.000805
3.43188 18.39708 6.99297 -0.084170 -0.657204 0.037781
3.47036 17.30778 6.95477 0.004688 0.207826 0.119319
6.13429 17.09037 7.81679 -0.090387 0.012506 -0.024977
2.77930 17.19198 4.25009 -0.017660 0.208459 -0.101482
4.27636 17.23414 9.52805 0.087058 -0.035750 0.019793
0.95545 16.92764 5.98966 0.006579 -0.038828 -0.202910
3.41214 19.86967 7.03895 0.260692 0.204637 -0.362253
4.39360 19.36854 5.62991 -0.025585 0.607580 0.037945
-----------------------------------------------------------------------------------
total drift: 0.005120 -0.004860 -0.013426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1145669907 eV
energy without entropy= -444.0758384803 energy(sigma->0) = -444.10165749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.792
6 0.710 0.923 0.151 1.784
7 0.726 0.937 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.629 0.955 0.484 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.920 0.060 1.704
16 0.711 0.923 0.151 1.785
17 0.705 0.921 0.165 1.792
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.924 0.176 1.804
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.927 0.152 1.790
37 0.703 0.922 0.174 1.799
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.483 2.064
43 1.236 2.984 0.005 4.225
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.938 0.010 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
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 0.137 0.006 0.000 0.143
63 0.144 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.135
74 0.962 2.256 0.007 3.226
75 1.472 3.752 0.005 5.229
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.232
79 1.499 3.575 0.002 5.077
80 1.502 3.554 0.002 5.057
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 823.317
User time (sec): 821.053
System time (sec): 2.264
Elapsed time (sec): 823.514
Maximum memory used (kb): 1597956.
Average memory used (kb): N/A
Minor page faults: 190116
Major page faults: 0
Voluntary context switches: 9210