./iterations/neb0_image09_iter2_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 08:09:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.63 6 2.38 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.655 0.518- 76 1.58 80 1.64 43 1.70 74 1.71 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.41
17 0.105 0.543 0.820- 48 1.60 16 2.40 20 2.40 36 2.41
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 39 2.38 24 2.38 3 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.437- 43 1.62 38 2.37 6 2.37 27 2.38
27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41
37 0.601 0.542 0.818- 56 1.62 40 2.39 36 2.40 16 2.41
38 0.351 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.592 0.663 0.741- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.316 0.589 0.532- 26 1.62 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.779- 63 0.95 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.98 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.148- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.109 0.627 0.709- 48 0.95
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.955 0.622 0.537- 51 0.98
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.600- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.646- 79 1.05
74 0.455 0.687 0.634- 42 1.68 11 1.71
75 0.789 0.681 0.722- 42 1.60
76 0.276 0.682 0.398- 11 1.58
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.588- 11 1.77
79 0.437 0.792 0.663- 73 1.05
80 0.541 0.658 0.453- 11 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849606560 0.308114550 0.062203090
0.850346760 0.385400370 0.444190150
0.099540260 0.307775700 0.192304550
0.099833370 0.383664770 0.317594230
0.860672380 0.543343720 0.440310590
0.102975880 0.537776210 0.304154400
0.846631910 0.459290810 0.066810710
0.846010200 0.230186700 0.442276360
0.099254710 0.458692730 0.191821960
0.095730550 0.229383490 0.313583090
0.348362920 0.654913970 0.518439710
0.850411050 0.308419370 0.565135440
0.849501150 0.384906940 0.938904410
0.099930530 0.309838810 0.695007860
0.100852500 0.388584700 0.813237860
0.853065850 0.537803520 0.950908110
0.104646470 0.543402270 0.820065440
0.851695000 0.464527320 0.559990580
0.845979470 0.229420090 0.942476670
0.101558600 0.466734570 0.690210870
0.096203180 0.230683600 0.814909940
0.349741380 0.308158310 0.062380910
0.350458460 0.384627940 0.443389850
0.599780190 0.308399690 0.192381200
0.600842080 0.384425800 0.317797670
0.348834900 0.540105410 0.436596520
0.606121420 0.543816580 0.314399140
0.354827940 0.459013170 0.069280130
0.345512570 0.229764770 0.442157950
0.602410610 0.462182940 0.201115330
0.595794800 0.229975980 0.313876310
0.349081310 0.307890860 0.564848810
0.351768290 0.385066870 0.939588890
0.599581750 0.308875060 0.693533480
0.600515290 0.387029050 0.811804070
0.354746240 0.537263590 0.953874820
0.601021520 0.541847940 0.818126220
0.351466810 0.463077730 0.560342790
0.346188640 0.229466190 0.942678820
0.601606910 0.465156180 0.690248520
0.596014800 0.230174310 0.814594350
0.591539930 0.662985810 0.740733410
0.315871490 0.588632800 0.531744540
0.113192180 0.589680840 0.208183750
0.334883630 0.178124000 0.540168460
0.084604780 0.177612080 0.215951150
0.363680170 0.589704620 0.046743380
0.109443490 0.604043690 0.778782670
0.334960770 0.177970340 0.041033460
0.085151940 0.180171630 0.713810410
0.875397720 0.590923660 0.541108850
0.618448830 0.591233420 0.207537470
0.834595900 0.178691600 0.540684470
0.585080200 0.178306680 0.215912790
0.862036290 0.590354580 0.043552520
0.595745300 0.597238860 0.742863350
0.834926580 0.177932300 0.040852520
0.584806640 0.179392750 0.714264190
0.013194850 0.594489000 0.148431090
0.933737750 0.175413800 0.600883830
0.183559570 0.174064310 0.155810310
0.263518890 0.594260030 0.107153240
0.109411740 0.626677660 0.708861800
0.933885670 0.174282640 0.100986160
0.184623970 0.176288410 0.654018440
0.954509450 0.621521930 0.537450270
0.515625420 0.595937940 0.150290720
0.433796990 0.174781840 0.600487950
0.684073900 0.174653090 0.155823360
0.763253280 0.594376930 0.105816710
0.433964140 0.174446750 0.101163570
0.684101100 0.175854660 0.654215050
0.441550020 0.751193680 0.646128620
0.455426760 0.687402200 0.634013950
0.789472860 0.681002290 0.722085580
0.276080570 0.682472160 0.397823490
0.539650510 0.680163070 0.877823010
0.141151370 0.662765590 0.587645730
0.436882230 0.791949010 0.662749630
0.541080590 0.658255070 0.453109620
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)
0.84960656 0.30811455 0.06220309
0.85034676 0.38540037 0.44419015
0.09954026 0.30777570 0.19230455
0.09983337 0.38366477 0.31759423
0.86067238 0.54334372 0.44031059
0.10297588 0.53777621 0.30415440
0.84663191 0.45929081 0.06681071
0.84601020 0.23018670 0.44227636
0.09925471 0.45869273 0.19182196
0.09573055 0.22938349 0.31358309
0.34836292 0.65491397 0.51843971
0.85041105 0.30841937 0.56513544
0.84950115 0.38490694 0.93890441
0.09993053 0.30983881 0.69500786
0.10085250 0.38858470 0.81323786
0.85306585 0.53780352 0.95090811
0.10464647 0.54340227 0.82006544
0.85169500 0.46452732 0.55999058
0.84597947 0.22942009 0.94247667
0.10155860 0.46673457 0.69021087
0.09620318 0.23068360 0.81490994
0.34974138 0.30815831 0.06238091
0.35045846 0.38462794 0.44338985
0.59978019 0.30839969 0.19238120
0.60084208 0.38442580 0.31779767
0.34883490 0.54010541 0.43659652
0.60612142 0.54381658 0.31439914
0.35482794 0.45901317 0.06928013
0.34551257 0.22976477 0.44215795
0.60241061 0.46218294 0.20111533
0.59579480 0.22997598 0.31387631
0.34908131 0.30789086 0.56484881
0.35176829 0.38506687 0.93958889
0.59958175 0.30887506 0.69353348
0.60051529 0.38702905 0.81180407
0.35474624 0.53726359 0.95387482
0.60102152 0.54184794 0.81812622
0.35146681 0.46307773 0.56034279
0.34618864 0.22946619 0.94267882
0.60160691 0.46515618 0.69024852
0.59601480 0.23017431 0.81459435
0.59153993 0.66298581 0.74073341
0.31587149 0.58863280 0.53174454
0.11319218 0.58968084 0.20818375
0.33488363 0.17812400 0.54016846
0.08460478 0.17761208 0.21595115
0.36368017 0.58970462 0.04674338
0.10944349 0.60404369 0.77878267
0.33496077 0.17797034 0.04103346
0.08515194 0.18017163 0.71381041
0.87539772 0.59092366 0.54110885
0.61844883 0.59123342 0.20753747
0.83459590 0.17869160 0.54068447
0.58508020 0.17830668 0.21591279
0.86203629 0.59035458 0.04355252
0.59574530 0.59723886 0.74286335
0.83492658 0.17793230 0.04085252
0.58480664 0.17939275 0.71426419
0.01319485 0.59448900 0.14843109
0.93373775 0.17541380 0.60088383
0.18355957 0.17406431 0.15581031
0.26351889 0.59426003 0.10715324
0.10941174 0.62667766 0.70886180
0.93388567 0.17428264 0.10098616
0.18462397 0.17628841 0.65401844
0.95450945 0.62152193 0.53745027
0.51562542 0.59593794 0.15029072
0.43379699 0.17478184 0.60048795
0.68407390 0.17465309 0.15582336
0.76325328 0.59437693 0.10581671
0.43396414 0.17444675 0.10116357
0.68410110 0.17585466 0.65421505
0.44155002 0.75119368 0.64612862
0.45542676 0.68740220 0.63401395
0.78947286 0.68100229 0.72208558
0.27608057 0.68247216 0.39782349
0.53965051 0.68016307 0.87782301
0.14115137 0.66276559 0.58764573
0.43688223 0.79194901 0.66274963
0.54108059 0.65825507 0.45310962
position of ions in cartesian coordinates (Angst):
6.51062003 7.80337072 0.67411106
6.51629226 9.76072685 4.81380414
0.76278697 7.79478893 2.08405441
0.76503310 9.71677070 3.44185125
6.59541852 13.76083172 4.77176034
0.78911447 13.61982785 3.29620031
6.48782499 11.63209091 0.72404504
6.48306076 5.82975440 4.79306391
0.76059877 11.61694382 2.07882445
0.73359278 5.80941214 3.39838148
2.66953989 16.58648219 5.61846593
6.51678492 7.81109065 6.12451970
6.50981226 9.74823014 10.17515121
0.76577764 7.84703967 7.53198088
0.77284279 9.84137383 8.81327013
6.53712892 13.62051951 10.30523842
0.80191636 13.76231457 8.88726239
6.52662395 11.76471181 6.06876351
6.48282528 5.81033908 10.21386472
0.77825371 11.82061307 7.47999465
0.73721459 5.84233899 8.83139090
2.68010317 7.80447899 0.67603814
2.68559822 9.74116413 4.80513109
4.59617557 7.81059223 2.08488508
4.60431294 9.73604470 3.44405598
2.67315672 13.67881763 4.73151000
4.64476905 13.77280747 3.40722522
2.71908199 11.62505935 0.75080678
2.64769738 5.81906852 4.79178067
4.61633275 11.70533758 2.17953912
4.56563513 5.82441766 3.40155918
2.67504499 7.79770550 6.12141341
2.69563558 9.75228056 10.18256909
4.59465491 7.82263154 7.51600264
4.60180872 9.80197513 8.79773178
2.71845591 13.60684513 10.33738943
4.60568801 13.72294930 8.86624656
2.69332531 11.72799921 6.07258050
2.65287817 5.81150662 10.21605547
4.61017391 11.78063845 7.48040268
4.56732101 5.82944061 8.82797077
4.53302964 16.79091122 8.02752055
2.42055482 14.90783202 5.76265383
0.86740299 14.93437489 2.25614143
2.56624675 4.51120405 5.85394604
0.64833489 4.49823906 2.34031876
2.78691751 14.93497715 0.50657016
0.83867641 15.29813130 8.43987028
2.56683788 4.50731242 0.44469027
0.65252783 4.56306274 7.73574900
6.70826027 14.96585080 5.86413730
4.73923523 14.97369584 2.24913752
6.39559184 4.52557920 5.85953818
4.48352808 4.51583064 2.33990304
6.60587029 14.95143816 0.47198998
4.56525581 15.12579082 8.05060327
6.39812588 4.50634902 0.44272938
4.48143176 4.54333667 7.74066674
0.10111346 15.05614731 1.60858631
7.15532575 4.44256498 6.51193430
1.40663534 4.40838753 1.68855684
2.01937161 15.05034837 1.16124752
0.83843310 15.87136375 7.68211963
7.15645928 4.41391700 1.09441327
1.41479194 4.46471553 7.08776788
7.31450137 15.74078870 5.82448831
3.95128916 15.09284346 1.62873961
3.32422971 4.42655984 6.50764404
5.24212670 4.42329909 1.68869827
5.84888621 15.05330900 1.14676320
3.32551060 4.41807328 1.09633591
5.24233514 4.45373029 7.08989859
3.38364196 19.02488138 7.00226385
3.48998080 17.40928560 6.87097402
6.04980947 17.24720020 7.82542917
2.11563302 17.28442642 4.31131660
4.13539582 17.22594594 9.51319619
1.08165706 16.78533389 6.36846956
3.34787222 20.05705902 7.18239006
4.14635467 16.67109955 4.91046676
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2361
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2102078E+04 (-0.1161430E+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 = 24293.91212549
-Hartree energ DENC = -38461.88625577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61188983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01231202
eigenvalues EBANDS = -540.65958954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.07783491 eV
energy without entropy = 2102.06552289 energy(sigma->0) = 2102.07373090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2243486E+04 (-0.2153721E+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 = 24293.91212549
-Hartree energ DENC = -38461.88625577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61188983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01706875
eigenvalues EBANDS = -2784.15017933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.40799815 eV
energy without entropy = -141.42506691 energy(sigma->0) = -141.41368774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3247779E+03 (-0.3214284E+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 = 24293.91212549
-Hartree energ DENC = -38461.88625577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61188983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01473993
eigenvalues EBANDS = -3108.89625437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.18588187 eV
energy without entropy = -466.17114194 energy(sigma->0) = -466.18096856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1270067E+02 (-0.1265142E+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 = 24293.91212549
-Hartree energ DENC = -38461.88625577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61188983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01530212
eigenvalues EBANDS = -3121.59635888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.88654857 eV
energy without entropy = -478.87124645 energy(sigma->0) = -478.88144787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4615834E+00 (-0.4613179E+00)
number of electron 325.9999982 magnetization
augmentation part 12.2292634 magnetization
Broyden mixing:
rms(total) = 0.43033E+01 rms(broyden)= 0.43001E+01
rms(prec ) = 0.44865E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38461.88625577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61188983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01530701
eigenvalues EBANDS = -3122.05793738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.34813196 eV
energy without entropy = -479.33282495 energy(sigma->0) = -479.34302963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3241013E+02 (-0.1434865E+02)
number of electron 325.9999999 magnetization
augmentation part 9.4643217 magnetization
Broyden mixing:
rms(total) = 0.27180E+01 rms(broyden)= 0.27161E+01
rms(prec ) = 0.27768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38867.64804803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92627305
PAW double counting = 19975.95059832 -19307.04897832
entropy T*S EENTRO = 0.00751892
eigenvalues EBANDS = -2703.91936351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93799987 eV
energy without entropy = -446.94551879 energy(sigma->0) = -446.94050618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1418995E+01 (-0.6743322E+01)
number of electron 326.0000005 magnetization
augmentation part 9.1396422 magnetization
Broyden mixing:
rms(total) = 0.13626E+01 rms(broyden)= 0.13608E+01
rms(prec ) = 0.14297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
1.2210 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38921.08242510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98956685
PAW double counting = 27065.99622871 -26397.14898970
entropy T*S EENTRO = -0.00962278
eigenvalues EBANDS = -2655.89575269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.35699503 eV
energy without entropy = -448.34737224 energy(sigma->0) = -448.35378743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.2250167E+01 (-0.7755686E+00)
number of electron 326.0000002 magnetization
augmentation part 9.0307613 magnetization
Broyden mixing:
rms(total) = 0.98344E+00 rms(broyden)= 0.98091E+00
rms(prec ) = 0.10606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
1.3509 1.2270 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38931.32434687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.67607261
PAW double counting = 31148.44613605 -30479.22587596
entropy T*S EENTRO = 0.01407151
eigenvalues EBANDS = -2646.48688486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10682782 eV
energy without entropy = -446.12089932 energy(sigma->0) = -446.11151832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3992106E+00 (-0.2122135E+01)
number of electron 326.0000003 magnetization
augmentation part 9.4342529 magnetization
Broyden mixing:
rms(total) = 0.54779E+00 rms(broyden)= 0.54361E+00
rms(prec ) = 0.63133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.2357 0.9719 0.9719 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38946.30349542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94522757
PAW double counting = 33242.57124412 -32573.14605425
entropy T*S EENTRO = -0.00814842
eigenvalues EBANDS = -2633.35881169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.50603839 eV
energy without entropy = -446.49788997 energy(sigma->0) = -446.50332225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1004278E+01 (-0.8584585E-01)
number of electron 326.0000001 magnetization
augmentation part 9.2370347 magnetization
Broyden mixing:
rms(total) = 0.23511E+00 rms(broyden)= 0.23248E+00
rms(prec ) = 0.25607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.3009 1.0659 1.0659 0.8871 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38976.17544318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00630699
PAW double counting = 35354.57436834 -34685.41038573
entropy T*S EENTRO = -0.05348602
eigenvalues EBANDS = -2605.23712071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50176062 eV
energy without entropy = -445.44827460 energy(sigma->0) = -445.48393194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3133572E-01 (-0.1036520E+00)
number of electron 326.0000004 magnetization
augmentation part 9.2969406 magnetization
Broyden mixing:
rms(total) = 0.22307E+00 rms(broyden)= 0.22162E+00
rms(prec ) = 0.26223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.2404 1.5945 0.9536 0.9536 0.5337 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38979.96315466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45162962
PAW double counting = 35422.42773100 -34753.23147351
entropy T*S EENTRO = -0.05445961
eigenvalues EBANDS = -2601.95736887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53309633 eV
energy without entropy = -445.47863673 energy(sigma->0) = -445.51494313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1448826E-01 (-0.1050576E+00)
number of electron 326.0000002 magnetization
augmentation part 9.1480895 magnetization
Broyden mixing:
rms(total) = 0.29301E+00 rms(broyden)= 0.29100E+00
rms(prec ) = 0.33067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.3198 2.3198 0.9392 0.9392 0.9320 0.5033 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38978.34136755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55327908
PAW double counting = 35315.02429261 -34645.77201805
entropy T*S EENTRO = -0.04519885
eigenvalues EBANDS = -2603.76057152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54758459 eV
energy without entropy = -445.50238574 energy(sigma->0) = -445.53251831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.4174372E-01 (-0.1661514E+00)
number of electron 326.0000004 magnetization
augmentation part 9.3465136 magnetization
Broyden mixing:
rms(total) = 0.37201E+00 rms(broyden)= 0.36950E+00
rms(prec ) = 0.42881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.4230 2.4230 0.9434 0.9434 0.8591 0.6459 0.4283 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38976.86169976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36149358
PAW double counting = 35039.54468731 -34370.16611106
entropy T*S EENTRO = -0.02130100
eigenvalues EBANDS = -2605.24039708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58932831 eV
energy without entropy = -445.56802731 energy(sigma->0) = -445.58222798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9457978E-01 (-0.3305529E-01)
number of electron 326.0000003 magnetization
augmentation part 9.2589706 magnetization
Broyden mixing:
rms(total) = 0.66871E-01 rms(broyden)= 0.64721E-01
rms(prec ) = 0.76497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1244
2.5549 2.5549 0.9893 0.9893 1.0135 0.6360 0.6360 0.4361 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.84826820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44143353
PAW double counting = 35007.90702442 -34338.52830173
entropy T*S EENTRO = -0.06853083
eigenvalues EBANDS = -2606.19210541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49474853 eV
energy without entropy = -445.42621770 energy(sigma->0) = -445.47190492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7219619E-02 (-0.4698986E-02)
number of electron 326.0000002 magnetization
augmentation part 9.2336573 magnetization
Broyden mixing:
rms(total) = 0.53405E-01 rms(broyden)= 0.52164E-01
rms(prec ) = 0.59946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.6190 2.6190 1.1862 0.9137 0.9137 0.7128 0.7128 0.5924 0.4486 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.56413928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46597934
PAW double counting = 34980.54350179 -34311.15092585
entropy T*S EENTRO = -0.07233431
eigenvalues EBANDS = -2606.51804953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50196815 eV
energy without entropy = -445.42963384 energy(sigma->0) = -445.47785671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1588761E-02 (-0.5322383E-03)
number of electron 326.0000002 magnetization
augmentation part 9.2416901 magnetization
Broyden mixing:
rms(total) = 0.19099E-01 rms(broyden)= 0.19092E-01
rms(prec ) = 0.22567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
2.7647 2.3056 1.6843 0.9909 0.9909 0.9127 0.6427 0.6427 0.5912 0.4310
0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.56399860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49820221
PAW double counting = 34951.10921147 -34281.71042277
entropy T*S EENTRO = -0.07343442
eigenvalues EBANDS = -2606.55711450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50355691 eV
energy without entropy = -445.43012249 energy(sigma->0) = -445.47907877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2543417E-02 (-0.1835069E-03)
number of electron 326.0000002 magnetization
augmentation part 9.2327783 magnetization
Broyden mixing:
rms(total) = 0.41811E-01 rms(broyden)= 0.41762E-01
rms(prec ) = 0.48349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.9249 2.2809 2.2809 0.9581 0.9581 0.7613 0.7613 0.8299 0.6513 0.6513
0.4432 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.67932450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53982849
PAW double counting = 34955.29374316 -34285.89901682
entropy T*S EENTRO = -0.07255478
eigenvalues EBANDS = -2606.48277557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50610033 eV
energy without entropy = -445.43354555 energy(sigma->0) = -445.48191540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2030571E-02 (-0.6269300E-03)
number of electron 326.0000003 magnetization
augmentation part 9.2499360 magnetization
Broyden mixing:
rms(total) = 0.22984E-01 rms(broyden)= 0.22521E-01
rms(prec ) = 0.26797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
3.1188 2.4140 2.0675 1.1869 0.8762 0.8762 0.8630 0.8630 0.6934 0.6934
0.6734 0.4423 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.53742124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54455609
PAW double counting = 34941.39660311 -34272.00239735
entropy T*S EENTRO = -0.07424598
eigenvalues EBANDS = -2606.62922522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50813090 eV
energy without entropy = -445.43388492 energy(sigma->0) = -445.48338224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1716473E-02 (-0.7561856E-04)
number of electron 326.0000003 magnetization
augmentation part 9.2487219 magnetization
Broyden mixing:
rms(total) = 0.14146E-01 rms(broyden)= 0.14145E-01
rms(prec ) = 0.16798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
3.2288 2.4204 2.4204 1.1659 1.1659 0.9592 0.9592 0.7316 0.7316 0.7440
0.7440 0.6152 0.4430 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38975.06961901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53440819
PAW double counting = 34924.75359868 -34255.35759726
entropy T*S EENTRO = -0.07429155
eigenvalues EBANDS = -2607.09034611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50984737 eV
energy without entropy = -445.43555582 energy(sigma->0) = -445.48508352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1854574E-02 (-0.8298204E-04)
number of electron 326.0000003 magnetization
augmentation part 9.2450467 magnetization
Broyden mixing:
rms(total) = 0.35071E-02 rms(broyden)= 0.32801E-02
rms(prec ) = 0.41167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
4.0676 2.4838 2.1160 2.1160 0.9506 0.9506 1.0223 1.0223 0.7552 0.7552
0.6927 0.6927 0.6529 0.4425 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.78232704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53598075
PAW double counting = 34931.76672963 -34262.37419128
entropy T*S EENTRO = -0.07376041
eigenvalues EBANDS = -2607.37813329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51170195 eV
energy without entropy = -445.43794154 energy(sigma->0) = -445.48711514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1463450E-02 (-0.2201227E-04)
number of electron 326.0000003 magnetization
augmentation part 9.2441531 magnetization
Broyden mixing:
rms(total) = 0.53930E-02 rms(broyden)= 0.53702E-02
rms(prec ) = 0.61672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
4.1235 3.2830 2.3625 2.0939 1.0808 1.0808 0.9638 0.9638 1.0028 0.7534
0.7534 0.7135 0.7135 0.6496 0.4426 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.49192471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53268008
PAW double counting = 34930.29296002 -34260.89822384
entropy T*S EENTRO = -0.07361760
eigenvalues EBANDS = -2607.66903903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51316540 eV
energy without entropy = -445.43954779 energy(sigma->0) = -445.48862619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7273512E-03 (-0.1617679E-04)
number of electron 326.0000003 magnetization
augmentation part 9.2452776 magnetization
Broyden mixing:
rms(total) = 0.16465E-02 rms(broyden)= 0.16107E-02
rms(prec ) = 0.19092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
5.3421 3.0660 2.3920 2.1390 1.0677 1.0677 0.9989 0.9989 0.9129 0.9129
0.7665 0.7665 0.3114 0.4426 0.6880 0.6880 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.42966370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53452226
PAW double counting = 34941.81744781 -34272.42389846
entropy T*S EENTRO = -0.07361282
eigenvalues EBANDS = -2607.73268753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51389275 eV
energy without entropy = -445.44027992 energy(sigma->0) = -445.48935514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2250772E-03 (-0.5057042E-05)
number of electron 326.0000003 magnetization
augmentation part 9.2455030 magnetization
Broyden mixing:
rms(total) = 0.27541E-02 rms(broyden)= 0.27476E-02
rms(prec ) = 0.31043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
5.9354 3.2273 2.4362 1.7228 1.7228 1.0162 1.0162 0.3114 0.8993 0.8993
0.7425 0.7425 0.8790 0.8790 0.4426 0.7869 0.6630 0.6630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.38926584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53534312
PAW double counting = 34941.42440751 -34272.03027826
entropy T*S EENTRO = -0.07373431
eigenvalues EBANDS = -2607.77458974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51411782 eV
energy without entropy = -445.44038351 energy(sigma->0) = -445.48953972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1262580E-03 (-0.2331064E-05)
number of electron 326.0000003 magnetization
augmentation part 9.2459377 magnetization
Broyden mixing:
rms(total) = 0.45308E-02 rms(broyden)= 0.45263E-02
rms(prec ) = 0.51899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
6.3381 3.0360 2.2750 2.1442 1.2929 1.2929 1.0276 1.0276 0.9515 0.9515
1.0366 0.3114 0.7565 0.7565 0.4426 0.7472 0.7472 0.6638 0.6638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.38352818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53547445
PAW double counting = 34941.86708755 -34272.47366743
entropy T*S EENTRO = -0.07388023
eigenvalues EBANDS = -2607.77972993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51424408 eV
energy without entropy = -445.44036385 energy(sigma->0) = -445.48961734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5633946E-04 (-0.5074835E-05)
number of electron 326.0000003 magnetization
augmentation part 9.2444843 magnetization
Broyden mixing:
rms(total) = 0.11522E-02 rms(broyden)= 0.10833E-02
rms(prec ) = 0.12906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
6.9314 3.1907 2.3834 2.3834 1.6197 1.0601 1.0601 1.2209 1.2209 0.9892
0.9892 0.3114 0.7528 0.7528 0.4426 0.7407 0.7407 0.8146 0.6396 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.33106437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53419424
PAW double counting = 34939.76089986 -34270.36708521
entropy T*S EENTRO = -0.07381484
eigenvalues EBANDS = -2607.83142979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51430042 eV
energy without entropy = -445.44048558 energy(sigma->0) = -445.48969548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9070142E-04 (-0.1507558E-05)
number of electron 326.0000003 magnetization
augmentation part 9.2449014 magnetization
Broyden mixing:
rms(total) = 0.55600E-03 rms(broyden)= 0.55544E-03
rms(prec ) = 0.61911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.2575 3.2630 2.5548 2.2207 2.2207 1.1227 1.1227 1.0940 1.0940 1.0260
1.0260 0.3114 0.7546 0.7546 0.4426 0.8191 0.8191 0.7873 0.6900 0.6900
0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.29266175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53241272
PAW double counting = 34939.02552722 -34269.63116573
entropy T*S EENTRO = -0.07380038
eigenvalues EBANDS = -2607.86870289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51439112 eV
energy without entropy = -445.44059074 energy(sigma->0) = -445.48979100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2746484E-04 (-0.3188616E-06)
number of electron 326.0000003 magnetization
augmentation part 9.2450678 magnetization
Broyden mixing:
rms(total) = 0.29813E-03 rms(broyden)= 0.29603E-03
rms(prec ) = 0.32774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
7.4044 3.0123 2.8309 2.4873 1.8989 1.1461 1.1461 1.1259 1.1259 1.0140
1.0140 0.3114 0.4426 0.9358 0.7525 0.7525 0.8101 0.8101 0.8279 0.7036
0.7036 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.30296439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53362343
PAW double counting = 34939.56601271 -34270.17177276
entropy T*S EENTRO = -0.07379314
eigenvalues EBANDS = -2607.85952412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51441859 eV
energy without entropy = -445.44062544 energy(sigma->0) = -445.48982087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1250334E-04 (-0.1426503E-06)
number of electron 326.0000003 magnetization
augmentation part 9.2450701 magnetization
Broyden mixing:
rms(total) = 0.32494E-03 rms(broyden)= 0.32410E-03
rms(prec ) = 0.37616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
7.4886 3.2759 2.8703 2.3907 1.6036 1.4478 1.4478 1.2187 1.2187 1.0474
1.0474 0.9621 0.9621 0.3114 0.7536 0.7536 0.4426 0.8275 0.8275 0.8576
0.6955 0.6955 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.30587433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53407702
PAW double counting = 34939.56604517 -34270.17187639
entropy T*S EENTRO = -0.07379833
eigenvalues EBANDS = -2607.85700392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51443109 eV
energy without entropy = -445.44063276 energy(sigma->0) = -445.48983165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1718921E-04 (-0.1169331E-06)
number of electron 326.0000003 magnetization
augmentation part 9.2449293 magnetization
Broyden mixing:
rms(total) = 0.11151E-03 rms(broyden)= 0.10867E-03
rms(prec ) = 0.12900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
7.6880 3.8674 2.9555 2.4777 1.9524 1.9524 1.1897 1.1897 1.0653 1.0653
0.9949 0.9949 1.0178 0.9571 0.9571 0.3114 0.7528 0.7528 0.4426 0.8109
0.8109 0.6340 0.7007 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.29963870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53422772
PAW double counting = 34939.77054568 -34270.37656776
entropy T*S EENTRO = -0.07379131
eigenvalues EBANDS = -2607.86322361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51444828 eV
energy without entropy = -445.44065697 energy(sigma->0) = -445.48985118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1034864E-04 (-0.6581442E-07)
number of electron 326.0000003 magnetization
augmentation part 9.2448877 magnetization
Broyden mixing:
rms(total) = 0.15287E-03 rms(broyden)= 0.15263E-03
rms(prec ) = 0.17204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
7.7070 4.3512 3.0450 2.4487 2.0310 2.0310 1.2175 1.2175 1.2268 1.2268
1.0577 1.0577 0.3114 0.9788 0.9788 0.4426 0.7527 0.7527 0.8397 0.8397
0.8094 0.8094 0.6993 0.6993 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.29404234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53429240
PAW double counting = 34939.67501113 -34270.28112661
entropy T*S EENTRO = -0.07379136
eigenvalues EBANDS = -2607.86880154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51445863 eV
energy without entropy = -445.44066727 energy(sigma->0) = -445.48986151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2972527E-05 (-0.2049489E-07)
number of electron 326.0000003 magnetization
augmentation part 9.2448877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24293.91212549
-Hartree energ DENC = -38974.28825363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53417754
PAW double counting = 34939.52936016 -34270.13537596
entropy T*S EENTRO = -0.07378848
eigenvalues EBANDS = -2607.87458092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51446160 eV
energy without entropy = -445.44067312 energy(sigma->0) = -445.48986544
--------------------------------------------------------------------------------------------------------
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 -89.9235 2 -89.9270 3 -89.9173 4 -89.9119 5 -90.0370
6 -90.0372 7 -89.8046 8 -90.2700 9 -89.7872 10 -90.2618
11 -89.6993 12 -89.8920 13 -89.9355 14 -89.9271 15 -90.0220
16 -90.2358 17 -90.2340 18 -89.9053 19 -90.2527 20 -89.9687
21 -90.2691 22 -89.9239 23 -89.9253 24 -89.9244 25 -89.8978
26 -90.0021 27 -90.1734 28 -89.8067 29 -90.2694 30 -89.8390
31 -90.2674 32 -89.8890 33 -89.9438 34 -89.9037 35 -89.9752
36 -90.2220 37 -90.3374 38 -89.9036 39 -90.2535 40 -89.9708
41 -90.2647 42 -90.1104 43 -76.2927 44 -76.8528 45 -77.0391
46 -77.0400 47 -76.8229 48 -76.4070 49 -77.0429 50 -77.0491
51 -76.3831 52 -76.8960 53 -77.0355 54 -77.0425 55 -76.8308
56 -76.6100 57 -77.0441 58 -77.0365 59 -40.0380 60 -40.3535
61 -40.3789 62 -39.9312 63 -40.1419 64 -40.3759 65 -40.3517
66 -39.9571 67 -40.0499 68 -40.3618 69 -40.3771 70 -39.8986
71 -40.3774 72 -40.3447 73 -36.8323 74 -68.1098 75 -80.2804
76 -79.4843 77 -80.3309 78 -79.6335 79 -77.5761 80 -79.6501
E-fermi : -0.9489 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7419 2.00000
2 -24.4134 2.00000
3 -24.2235 2.00000
4 -23.5862 2.00000
5 -23.1791 2.00000
6 -21.7800 2.00000
7 -21.7366 2.00000
8 -21.7067 2.00000
9 -21.5081 2.00000
10 -21.2525 2.00000
11 -21.2506 2.00000
12 -21.2485 2.00000
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14 -21.1269 2.00000
15 -21.0570 2.00000
16 -20.8134 2.00000
17 -20.7532 2.00000
18 -20.7433 2.00000
19 -20.6463 2.00000
20 -20.6014 2.00000
21 -20.4932 2.00000
22 -20.3145 2.00000
23 -15.1068 2.00000
24 -12.4329 2.00000
25 -11.7461 2.00000
26 -11.4331 2.00000
27 -11.3617 2.00000
28 -11.0494 2.00000
29 -10.9446 2.00000
30 -10.8098 2.00000
31 -10.6632 2.00000
32 -10.5113 2.00000
33 -10.4780 2.00000
34 -10.3900 2.00000
35 -10.3517 2.00000
36 -10.3055 2.00000
37 -10.1874 2.00000
38 -10.1297 2.00000
39 -10.1245 2.00000
40 -10.0655 2.00000
41 -9.7718 2.00000
42 -9.7241 2.00000
43 -9.7094 2.00000
44 -9.6482 2.00000
45 -9.5534 2.00000
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48 -9.2311 2.00000
49 -9.1144 2.00000
50 -8.9074 2.00000
51 -8.9001 2.00000
52 -8.7497 2.00000
53 -8.6966 2.00000
54 -8.5609 2.00000
55 -8.3752 2.00000
56 -8.1572 2.00000
57 -7.9362 2.00000
58 -7.8993 2.00000
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60 -7.7820 2.00000
61 -7.7143 2.00000
62 -7.6662 2.00000
63 -7.5764 2.00000
64 -7.3275 2.00000
65 -7.1958 2.00000
66 -7.0956 2.00000
67 -7.0476 2.00000
68 -6.9796 2.00000
69 -6.9270 2.00000
70 -6.9165 2.00000
71 -6.8402 2.00000
72 -6.7059 2.00000
73 -6.6539 2.00000
74 -6.6111 2.00000
75 -6.4746 2.00000
76 -6.3825 2.00000
77 -6.3316 2.00000
78 -6.3136 2.00000
79 -6.1804 2.00000
80 -5.9152 2.00000
81 -5.8952 2.00000
82 -5.8538 2.00000
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84 -5.7663 2.00000
85 -5.7291 2.00000
86 -5.6401 2.00000
87 -5.5762 2.00000
88 -5.5553 2.00000
89 -5.4630 2.00000
90 -5.2369 2.00000
91 -5.2297 2.00000
92 -5.1636 2.00000
93 -5.1276 2.00000
94 -5.0734 2.00000
95 -5.0645 2.00000
96 -5.0605 2.00000
97 -4.9896 2.00000
98 -4.9289 2.00000
99 -4.8479 2.00000
100 -4.8041 2.00000
101 -4.7806 2.00000
102 -4.7675 2.00000
103 -4.7324 2.00000
104 -4.7012 2.00000
105 -4.6779 2.00000
106 -4.6706 2.00000
107 -4.6104 2.00000
108 -4.5769 2.00000
109 -4.5220 2.00000
110 -4.5008 2.00000
111 -4.4538 2.00000
112 -4.3927 2.00000
113 -4.3035 2.00000
114 -4.2721 2.00000
115 -4.2520 2.00000
116 -4.2099 2.00000
117 -4.1780 2.00000
118 -4.1681 2.00000
119 -4.1085 2.00000
120 -4.0461 2.00000
121 -3.9749 2.00000
122 -3.9285 2.00000
123 -3.8512 2.00000
124 -3.8160 2.00000
125 -3.7550 2.00000
126 -3.7399 2.00000
127 -3.7099 2.00000
128 -3.6534 2.00000
129 -3.5807 2.00000
130 -3.5624 2.00000
131 -3.5392 2.00000
132 -3.5301 2.00000
133 -3.4882 2.00000
134 -3.3996 2.00000
135 -3.2575 2.00000
136 -3.2197 2.00000
137 -2.9289 2.00000
138 -2.7018 2.00000
139 -2.6792 2.00000
140 -2.6172 2.00000
141 -2.4978 2.00000
142 -2.4268 2.00000
143 -2.4053 2.00000
144 -2.3671 2.00000
145 -2.3646 2.00000
146 -2.3155 2.00000
147 -2.3036 2.00000
148 -2.2841 2.00000
149 -2.2573 2.00000
150 -2.1808 2.00000
151 -2.1154 2.00000
152 -2.0345 2.00000
153 -2.0210 2.00000
154 -1.9431 2.00000
155 -1.8956 2.00000
156 -1.8177 2.00000
157 -1.7960 2.00000
158 -1.7468 2.00000
159 -1.6642 2.00001
160 -1.5123 2.00050
161 -1.1073 1.97596
162 -0.9915 1.35125
163 -0.9620 1.11074
164 -0.6571 -0.05887
165 0.2390 -0.00000
166 0.5562 -0.00000
167 0.5677 -0.00000
168 0.6264 -0.00000
169 0.6302 -0.00000
170 0.6424 -0.00000
171 0.8074 -0.00000
172 0.8566 -0.00000
173 0.8957 -0.00000
174 0.9132 -0.00000
175 1.0240 -0.00000
176 1.1021 -0.00000
177 1.1680 -0.00000
178 1.2939 -0.00000
179 1.5316 -0.00000
180 1.5548 -0.00000
181 1.6423 -0.00000
182 1.6552 -0.00000
183 1.9852 -0.00000
184 1.9988 -0.00000
185 2.0639 -0.00000
186 2.1427 -0.00000
187 2.1729 -0.00000
188 2.2335 -0.00000
189 2.3225 -0.00000
190 2.3585 -0.00000
191 2.3960 -0.00000
192 2.4122 -0.00000
193 2.4489 -0.00000
194 2.4825 -0.00000
195 2.5543 -0.00000
196 2.7044 -0.00000
197 2.7336 -0.00000
198 2.7900 -0.00000
199 2.9300 -0.00000
200 2.9915 -0.00000
201 3.0906 -0.00000
202 3.1047 -0.00000
203 3.1204 -0.00000
204 3.1572 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7406 2.00000
2 -24.4127 2.00000
3 -24.2239 2.00000
4 -23.5863 2.00000
5 -23.1777 2.00000
6 -21.6241 2.00000
7 -21.6212 2.00000
8 -21.5905 2.00000
9 -21.5882 2.00000
10 -21.5456 2.00000
11 -21.5073 2.00000
12 -21.5068 2.00000
13 -20.9335 2.00000
14 -20.9311 2.00000
15 -20.8944 2.00000
16 -20.8914 2.00000
17 -20.7420 2.00000
18 -20.6853 2.00000
19 -20.6695 2.00000
20 -20.6368 2.00000
21 -20.5849 2.00000
22 -20.3150 2.00000
23 -15.1058 2.00000
24 -11.9036 2.00000
25 -11.8998 2.00000
26 -11.2832 2.00000
27 -11.2516 2.00000
28 -11.0293 2.00000
29 -11.0179 2.00000
30 -10.9026 2.00000
31 -10.8928 2.00000
32 -10.7884 2.00000
33 -10.7126 2.00000
34 -10.6033 2.00000
35 -10.5607 2.00000
36 -10.3857 2.00000
37 -10.3716 2.00000
38 -10.3488 2.00000
39 -10.3382 2.00000
40 -9.8189 2.00000
41 -9.7720 2.00000
42 -9.6673 2.00000
43 -9.6552 2.00000
44 -9.5995 2.00000
45 -9.5369 2.00000
46 -9.4683 2.00000
47 -9.4616 2.00000
48 -9.4016 2.00000
49 -9.2878 2.00000
50 -8.7543 2.00000
51 -8.7074 2.00000
52 -8.6160 2.00000
53 -8.5410 2.00000
54 -8.5229 2.00000
55 -8.4409 2.00000
56 -8.2899 2.00000
57 -8.1155 2.00000
58 -7.7599 2.00000
59 -7.6902 2.00000
60 -7.6105 2.00000
61 -7.5998 2.00000
62 -7.5133 2.00000
63 -7.4673 2.00000
64 -7.3109 2.00000
65 -7.1095 2.00000
66 -6.9367 2.00000
67 -6.8805 2.00000
68 -6.7855 2.00000
69 -6.7351 2.00000
70 -6.6562 2.00000
71 -6.5421 2.00000
72 -6.4836 2.00000
73 -6.4208 2.00000
74 -6.2805 2.00000
75 -6.1116 2.00000
76 -6.0736 2.00000
77 -6.0139 2.00000
78 -5.9954 2.00000
79 -5.8878 2.00000
80 -5.8563 2.00000
81 -5.7818 2.00000
82 -5.7502 2.00000
83 -5.6466 2.00000
84 -5.5402 2.00000
85 -5.5313 2.00000
86 -5.4829 2.00000
87 -5.4553 2.00000
88 -5.4381 2.00000
89 -5.4299 2.00000
90 -5.3697 2.00000
91 -5.2996 2.00000
92 -5.2648 2.00000
93 -5.2440 2.00000
94 -5.2330 2.00000
95 -5.1452 2.00000
96 -5.0892 2.00000
97 -5.0610 2.00000
98 -5.0417 2.00000
99 -5.0003 2.00000
100 -4.9645 2.00000
101 -4.9358 2.00000
102 -4.8476 2.00000
103 -4.8306 2.00000
104 -4.7363 2.00000
105 -4.7150 2.00000
106 -4.6579 2.00000
107 -4.6106 2.00000
108 -4.5706 2.00000
109 -4.5671 2.00000
110 -4.5379 2.00000
111 -4.4802 2.00000
112 -4.3993 2.00000
113 -4.3827 2.00000
114 -4.3631 2.00000
115 -4.3077 2.00000
116 -4.2668 2.00000
117 -4.2473 2.00000
118 -4.1894 2.00000
119 -4.1705 2.00000
120 -4.0835 2.00000
121 -4.0277 2.00000
122 -4.0067 2.00000
123 -3.9939 2.00000
124 -3.9475 2.00000
125 -3.9057 2.00000
126 -3.8610 2.00000
127 -3.8281 2.00000
128 -3.8026 2.00000
129 -3.6938 2.00000
130 -3.6697 2.00000
131 -3.5823 2.00000
132 -3.4152 2.00000
133 -3.3969 2.00000
134 -3.3861 2.00000
135 -3.3391 2.00000
136 -3.2994 2.00000
137 -3.2926 2.00000
138 -3.1696 2.00000
139 -3.1388 2.00000
140 -3.0982 2.00000
141 -3.0565 2.00000
142 -2.9928 2.00000
143 -2.9727 2.00000
144 -2.8969 2.00000
145 -2.6716 2.00000
146 -2.5985 2.00000
147 -2.4091 2.00000
148 -2.4013 2.00000
149 -2.2962 2.00000
150 -2.2745 2.00000
151 -2.2343 2.00000
152 -2.2060 2.00000
153 -2.1187 2.00000
154 -2.1062 2.00000
155 -2.0359 2.00000
156 -1.9522 2.00000
157 -1.9278 2.00000
158 -1.8765 2.00000
159 -1.8457 2.00000
160 -1.8020 2.00000
161 -1.7549 2.00000
162 -1.7473 2.00000
163 -1.6998 2.00000
164 -0.9660 1.14401
165 0.3156 -0.00000
166 0.3348 -0.00000
167 0.7693 -0.00000
168 0.7819 -0.00000
169 1.4510 -0.00000
170 1.4988 -0.00000
171 1.5406 -0.00000
172 1.5558 -0.00000
173 1.5813 -0.00000
174 1.5973 -0.00000
175 1.7010 -0.00000
176 1.7233 -0.00000
177 1.8801 -0.00000
178 1.9095 -0.00000
179 2.1288 -0.00000
180 2.1512 -0.00000
181 2.1669 -0.00000
182 2.1961 -0.00000
183 2.2813 -0.00000
184 2.2952 -0.00000
185 2.3040 -0.00000
186 2.3305 -0.00000
187 2.3410 -0.00000
188 2.3922 -0.00000
189 2.5061 -0.00000
190 2.5387 -0.00000
191 2.5725 -0.00000
192 2.6015 -0.00000
193 2.7151 -0.00000
194 2.7836 -0.00000
195 3.2320 -0.00000
196 3.2468 -0.00000
197 3.3249 -0.00000
198 3.3687 -0.00000
199 3.4118 -0.00000
200 3.4210 -0.00000
201 3.4560 -0.00000
202 3.4742 -0.00000
203 3.5481 -0.00000
204 3.5783 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7414 2.00000
2 -24.4131 2.00000
3 -24.2232 2.00000
4 -23.5856 2.00000
5 -23.1785 2.00000
6 -21.7631 2.00000
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8 -21.7065 2.00000
9 -21.5076 2.00000
10 -21.2519 2.00000
11 -21.2507 2.00000
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15 -21.0569 2.00000
16 -20.7901 2.00000
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18 -20.7466 2.00000
19 -20.6450 2.00000
20 -20.5965 2.00000
21 -20.4943 2.00000
22 -20.3154 2.00000
23 -15.1067 2.00000
24 -12.1817 2.00000
25 -12.1554 2.00000
26 -11.5441 2.00000
27 -11.4845 2.00000
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34 -10.3548 2.00000
35 -10.2706 2.00000
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69 -6.9060 2.00000
70 -6.8845 2.00000
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73 -6.6592 2.00000
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80 -6.1710 2.00000
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85 -5.5822 2.00000
86 -5.5381 2.00000
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91 -5.4564 2.00000
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95 -5.2075 2.00000
96 -5.2011 2.00000
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98 -4.9936 2.00000
99 -4.8745 2.00000
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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 30485.40494-36192.19244 30000.63388 46.04573 74.39760 -33.67071
Hartree 34872.73595-29789.92595 33891.49676 3.80463 84.25046 -1.36051
E(xc) -1328.68968 -1330.30018 -1328.07519 0.24546 -0.07019 -0.30074
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augment -22.21609 -20.72687 -24.33609 -0.30761 0.18553 1.12348
Kinetic 4571.83481 4547.57244 4505.00042 -3.63114 5.51668 5.79703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4728872 -19.2452386 -12.4339719 -2.4635869 -0.6706291 0.1250547
in kB -2.6454968 -14.6601990 -9.4716676 -1.8766551 -0.5108566 0.0952613
external PRESSURE = -8.9257878 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.631E+03 0.499E+02 -.496E+02 -.652E+03 -.563E+02 0.237E+02 0.212E+02 0.643E+01 -.195E-04 -.783E-03 -.853E-04
0.261E+02 0.630E+03 -.494E+02 -.499E+02 -.650E+03 0.559E+02 0.238E+02 0.209E+02 -.648E+01 -.315E-04 -.125E-02 -.174E-03
-.395E+02 -.457E+03 0.852E+01 0.603E+02 0.479E+03 -.152E+02 -.208E+02 -.226E+02 0.672E+01 -.153E-03 0.231E-02 0.571E-04
-.156E+02 -.220E+03 -.272E+02 0.154E+02 0.219E+03 0.103E+02 0.103E+00 0.101E+01 0.169E+02 -.103E-02 0.493E-02 -.197E-02
0.262E+02 0.631E+03 0.509E+02 -.501E+02 -.652E+03 -.573E+02 0.239E+02 0.209E+02 0.638E+01 -.221E-04 -.120E-02 0.207E-03
0.262E+02 0.626E+03 -.507E+02 -.499E+02 -.647E+03 0.565E+02 0.237E+02 0.206E+02 -.590E+01 -.324E-04 -.791E-03 0.574E-04
0.402E+02 -.886E+02 0.311E+02 -.453E+02 0.897E+02 -.355E+02 0.509E+01 -.108E+01 0.443E+01 0.466E-04 0.327E-03 0.483E-04
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.816E+00 -.468E+01 -.116E-04 -.108E-03 -.136E-04
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.870E+00 0.471E+01 -.249E-05 -.194E-03 -.504E-05
0.394E+02 -.858E+02 -.279E+02 -.444E+02 0.868E+02 0.322E+02 0.493E+01 -.102E+01 -.431E+01 -.588E-06 0.351E-03 0.338E-04
0.910E+01 -.111E+03 0.188E+02 -.904E+01 0.118E+03 -.274E+02 0.170E-01 -.551E+01 0.685E+01 0.240E-03 0.551E-03 -.175E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.103E-04 -.190E-03 0.607E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 -.271E-04 -.109E-03 0.259E-04
-.235E+02 -.124E+03 0.226E+02 0.283E+02 0.131E+03 -.228E+02 -.476E+01 -.633E+01 0.101E+00 -.711E-04 0.417E-03 0.126E-03
0.384E+02 -.859E+02 0.298E+02 -.437E+02 0.870E+02 -.341E+02 0.526E+01 -.106E+01 0.428E+01 0.457E-04 0.350E-03 0.725E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.831E+00 -.470E+01 -.132E-04 -.113E-03 -.151E-04
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 -.168E-04 -.193E-03 0.309E-05
0.315E+02 -.850E+02 -.311E+02 -.362E+02 0.859E+02 0.354E+02 0.473E+01 -.913E+00 -.431E+01 -.572E-04 0.339E-03 0.424E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.121E-04 -.194E-03 0.520E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.466E+01 -.348E-04 -.109E-03 0.266E-04
0.103E+01 -.668E+02 0.967E+01 -.948E+00 0.638E+02 -.103E+02 -.147E+00 0.487E+01 0.913E+00 0.538E-04 -.902E-03 -.250E-04
0.796E+01 -.604E+03 -.508E+02 -.118E+02 0.618E+03 0.483E+02 0.353E+01 -.137E+02 0.368E+01 0.697E-03 0.125E-03 0.221E-03
-.206E+03 -.826E+03 -.608E+02 0.251E+03 0.841E+03 0.547E+02 -.449E+02 -.150E+02 0.609E+01 -.309E-02 0.171E-02 -.201E-02
0.136E+03 -.878E+03 0.352E+03 -.152E+03 0.901E+03 -.391E+03 0.141E+02 -.226E+02 0.380E+02 0.203E-02 0.114E-02 0.340E-02
0.517E+02 -.807E+03 -.325E+03 -.638E+02 0.822E+03 0.369E+03 0.120E+02 -.144E+02 -.436E+02 -.101E-02 0.160E-02 -.445E-02
0.192E+03 -.778E+03 -.354E+02 -.215E+03 0.790E+03 0.436E+02 0.230E+02 -.123E+02 -.809E+01 0.351E-02 0.289E-02 0.116E-02
0.145E+02 -.807E+03 -.313E+02 -.161E+02 0.846E+03 0.379E+02 0.163E+01 -.410E+02 -.697E+01 0.122E-03 -.340E-02 -.334E-03
-.261E+03 -.678E+03 0.245E+03 0.296E+03 0.684E+03 -.263E+03 -.331E+02 -.785E+01 0.168E+02 -.134E-02 0.378E-02 0.612E-02
-----------------------------------------------------------------------------------------------
-.809E+02 0.761E+02 0.344E+02 0.171E-12 0.182E-11 -.568E-13 0.809E+02 -.761E+02 -.343E+02 0.106E-02 0.387E-01 0.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51062 7.80337 0.67411 0.002480 0.004468 0.016201
6.51629 9.76073 4.81380 -0.002515 0.005116 0.002519
0.76279 7.79479 2.08405 0.002937 -0.002375 -0.006141
0.76503 9.71677 3.44185 -0.000205 0.011060 -0.000355
6.59542 13.76083 4.77176 0.029258 -0.111355 -0.165949
0.78911 13.61983 3.29620 0.001374 -0.036907 0.082429
6.48782 11.63209 0.72405 0.018410 0.014650 0.000478
6.48306 5.82975 4.79306 0.001609 -0.005464 -0.004677
0.76060 11.61694 2.07882 0.005404 0.009798 0.002076
0.73359 5.80941 3.39838 -0.000164 -0.006008 -0.000903
2.66954 16.58648 5.61847 -1.169471 0.448535 0.960721
6.51678 7.81109 6.12452 -0.001479 -0.003345 0.007383
6.50981 9.74823 10.17515 -0.018321 0.001191 0.005934
0.76578 7.84704 7.53198 0.001451 0.005063 -0.020601
0.77284 9.84137 8.81327 0.006762 -0.003373 0.007357
6.53713 13.62052 10.30524 -0.011524 -0.016257 -0.053489
0.80192 13.76231 8.88726 -0.001819 -0.121367 0.070312
6.52662 11.76471 6.06876 -0.016852 -0.002686 -0.008029
6.48283 5.81034 10.21386 0.005442 -0.003508 -0.002538
0.77825 11.82061 7.47999 -0.003334 0.027778 -0.007562
0.73721 5.84234 8.83139 -0.001835 -0.006562 0.003354
2.68010 7.80448 0.67604 0.001331 0.004098 0.015216
2.68560 9.74116 4.80513 0.000313 0.011483 -0.013676
4.59618 7.81059 2.08489 -0.000472 0.004272 -0.016799
4.60431 9.73604 3.44406 0.003458 0.007294 0.011463
2.67316 13.67882 4.73151 -0.019714 -0.259971 -0.286318
4.64477 13.77281 3.40723 0.062038 -0.231377 0.019017
2.71908 11.62506 0.75081 -0.012042 0.014220 0.011360
2.64770 5.81907 4.79178 0.000894 -0.000916 -0.002268
4.61633 11.70534 2.17954 -0.012519 -0.008968 0.018195
4.56564 5.82442 3.40156 0.006307 -0.010115 0.003671
2.67504 7.79771 6.12141 0.001982 0.001059 0.011628
2.69564 9.75228 10.18257 0.000319 -0.001511 0.000868
4.59465 7.82263 7.51600 0.003768 -0.001748 -0.008038
4.60181 9.80198 8.79773 -0.003722 0.017919 0.009137
2.71846 13.60685 10.33739 -0.024402 -0.011227 -0.060434
4.60569 13.72295 8.86625 0.036366 -0.059956 0.070600
2.69333 11.72800 6.07258 0.030472 -0.007435 -0.006415
2.65288 5.81151 10.21606 0.010900 -0.010102 -0.005387
4.61017 11.78064 7.48040 0.004009 -0.003606 0.018829
4.56732 5.82944 8.82797 0.001702 -0.006907 0.002100
4.53303 16.79091 8.02752 0.346970 -0.137207 0.297692
2.42055 14.90783 5.76265 0.540825 0.508643 -0.163044
0.86740 14.93437 2.25614 0.006676 0.008238 -0.017915
2.56625 4.51120 5.85395 -0.000343 -0.002043 0.000658
0.64833 4.49824 2.34032 0.000513 -0.000359 -0.002029
2.78692 14.93498 0.50657 0.016414 0.016276 0.020514
0.83868 15.29813 8.43987 -0.011088 -1.155920 1.863419
2.56684 4.50731 0.44469 -0.001112 -0.000592 0.001933
0.65253 4.56306 7.73575 -0.000121 0.007098 -0.004625
6.70826 14.96585 5.86414 -0.079781 0.025530 0.121960
4.73924 14.97370 2.24914 -0.038336 0.127728 0.069698
6.39559 4.52558 5.85954 0.001802 0.000007 -0.001379
4.48353 4.51583 2.33990 0.002094 0.002412 0.000220
6.60587 14.95144 0.47199 -0.021427 0.013804 0.028441
4.56526 15.12579 8.05060 -0.033293 0.095831 -0.063107
6.39813 4.50635 0.44273 0.000660 0.002887 0.000904
4.48143 4.54334 7.74067 0.000145 -0.000290 -0.003896
0.10111 15.05615 1.60859 0.003019 0.003562 0.009665
7.15533 4.44256 6.51193 0.002015 -0.000216 0.000046
1.40664 4.40839 1.68856 0.003284 -0.002575 0.000248
2.01937 15.05035 1.16125 -0.007535 0.001976 0.001946
0.83843 15.87136 7.68212 0.076296 1.199804 -1.826255
7.15646 4.41392 1.09441 0.003332 -0.003770 -0.000854
1.41479 4.46472 7.08777 0.002085 -0.002694 0.002090
7.31450 15.74079 5.82449 0.091024 0.121482 -0.044520
3.95129 15.09284 1.62874 -0.026139 0.001815 -0.017366
3.32423 4.42656 6.50764 0.005280 -0.001338 -0.000615
5.24213 4.42330 1.68870 0.001741 -0.002025 -0.001297
5.84889 15.05331 1.14676 0.031597 0.006907 -0.029168
3.32551 4.41807 1.09634 0.000312 -0.000191 -0.000075
5.24234 4.45373 7.08990 0.002459 -0.004758 0.000619
3.38364 19.02488 7.00226 -0.060438 1.832704 0.289475
3.48998 17.40929 6.87097 -0.339307 0.610971 1.139383
6.04981 17.24720 7.82543 -0.086106 0.003468 -0.050815
2.11563 17.28443 4.31132 -1.389519 0.402384 -1.143484
4.13540 17.22595 9.51320 -0.067121 0.021745 0.004068
1.08166 16.78533 6.36847 0.033823 -0.037641 0.041806
3.34787 20.05706 7.18239 0.058078 -2.037922 -0.339757
4.14635 16.67110 4.91047 1.992626 -1.280688 -0.865851
-----------------------------------------------------------------------------------
total drift: 0.021378 -0.008398 0.081853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5144616013 eV
energy without entropy= -445.4406731227 energy(sigma->0) = -445.48986544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.921 0.175 1.800
6 0.712 0.922 0.152 1.787
7 0.726 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.606 0.942 0.510 2.058
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.702
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.707 0.905 0.190 1.802
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.692
21 0.706 0.914 0.149 1.770
22 0.725 0.924 0.057 1.706
23 0.723 0.932 0.062 1.717
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.708 0.929 0.180 1.817
27 0.713 0.901 0.152 1.766
28 0.726 0.937 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.729 0.922 0.057 1.708
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.154 1.777
37 0.707 0.901 0.176 1.784
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.956 0.483 2.070
43 1.248 2.945 0.006 4.200
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.237 2.992 0.008 4.238
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.953 0.009 4.204
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.148 0.007 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.116 0.005 0.000 0.121
74 1.014 2.081 0.007 3.102
75 1.474 3.749 0.006 5.229
76 1.473 3.770 0.006 5.249
77 1.474 3.748 0.006 5.228
78 1.471 3.744 0.003 5.218
79 1.473 3.712 0.005 5.189
80 1.478 3.742 0.005 5.225
--------------------------------------------------
tot 61.82 110.44 5.10 177.36
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 832.781
User time (sec): 830.905
System time (sec): 1.876
Elapsed time (sec): 832.828
Maximum memory used (kb): 1587220.
Average memory used (kb): N/A
Minor page faults: 181191
Major page faults: 0
Voluntary context switches: 8832