iterations/neb0_image09_iter30_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 14:55:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 43 1.69 80 1.69 74 1.72 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.37
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 0.351 0.541 0.436- 43 1.61 6 2.37 27 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 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 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.334 0.592 0.523- 26 1.61 11 1.69
44 0.113 0.589 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 1.01 36 1.67
48 0.109 0.604 0.782- 63 1.01 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 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 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 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 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 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.108 0.626 0.704- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.649- 79 0.98
74 0.445 0.689 0.644- 42 1.68 11 1.72
75 0.789 0.681 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.140 0.663 0.587- 11 1.79
79 0.436 0.791 0.661- 73 0.98
80 0.553 0.658 0.455- 11 1.69
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)
0.849545080 0.308027430 0.062443180
0.850207120 0.385351880 0.444313980
0.099506330 0.307690380 0.192457330
0.099615090 0.383649410 0.317630350
0.860182820 0.542999130 0.439771890
0.103211010 0.537770630 0.304744380
0.847135500 0.459154150 0.066666050
0.845928620 0.230060260 0.442243510
0.099315900 0.458707500 0.192221190
0.095664710 0.229259390 0.313609210
0.350816870 0.658901420 0.517711610
0.850196410 0.308298540 0.565095750
0.849376560 0.384769580 0.938992100
0.099829990 0.309668990 0.694764850
0.100598190 0.388295810 0.813198550
0.852454320 0.537573010 0.950967050
0.103921100 0.543203300 0.820646890
0.851245740 0.464490550 0.559935150
0.845958510 0.229336890 0.942551150
0.101306810 0.466534310 0.690140040
0.096151090 0.230550930 0.814895220
0.349631710 0.308039190 0.062562920
0.350214710 0.384820550 0.443341510
0.599657330 0.308277120 0.192436230
0.600763960 0.384204490 0.318059150
0.350965280 0.541234070 0.436009960
0.606945370 0.542243070 0.312379640
0.354233050 0.458985100 0.069090110
0.345496840 0.229687010 0.442119730
0.602480930 0.461402610 0.199881760
0.595785170 0.229819090 0.313863620
0.349090330 0.307901480 0.564805650
0.351354130 0.384940640 0.939744820
0.599495530 0.308779900 0.693546660
0.600265190 0.386929400 0.812056240
0.354237560 0.537158410 0.953560120
0.601086910 0.541514770 0.818901970
0.351695160 0.463667070 0.560404540
0.346193980 0.229338930 0.942689890
0.601614270 0.465037520 0.690729400
0.595995960 0.230049590 0.814590800
0.591354030 0.662822620 0.743379800
0.333938890 0.592486020 0.523389360
0.113176180 0.589490340 0.208431750
0.334847860 0.178094630 0.540272500
0.084555040 0.177511210 0.215913110
0.363729290 0.589529310 0.046703020
0.109240950 0.604112640 0.781640250
0.334859920 0.177839390 0.041057080
0.084991790 0.180029160 0.713809740
0.873895810 0.590989900 0.540155890
0.616802490 0.591472470 0.209706520
0.834594780 0.178595350 0.540729560
0.585039730 0.178159420 0.215891350
0.861576460 0.590166690 0.043667120
0.596171300 0.596977820 0.743293830
0.834870560 0.177833150 0.040891360
0.584741520 0.179259550 0.714257860
0.013095000 0.594393330 0.148990890
0.933733260 0.175352620 0.600963590
0.183562160 0.173963300 0.155803440
0.263498310 0.594165150 0.106936470
0.108040060 0.626408460 0.704448150
0.933868880 0.174161120 0.100991200
0.184558940 0.176137920 0.654108940
0.952561520 0.621856150 0.533988270
0.515255450 0.595645380 0.151038460
0.433838950 0.174740100 0.600545430
0.684008250 0.174513720 0.155766110
0.763213840 0.594461360 0.105582800
0.433862960 0.174329730 0.101196150
0.684086900 0.175708320 0.654255220
0.441231870 0.752336920 0.648841170
0.445390570 0.688554610 0.644168790
0.788736230 0.680511750 0.720855120
0.264387980 0.682015830 0.392715370
0.542475710 0.679924160 0.881003880
0.139582000 0.662934260 0.586822180
0.436153340 0.790525700 0.661221690
0.553142860 0.658101230 0.455043800
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)
0.84954508 0.30802743 0.06244318
0.85020712 0.38535188 0.44431398
0.09950633 0.30769038 0.19245733
0.09961509 0.38364941 0.31763035
0.86018282 0.54299913 0.43977189
0.10321101 0.53777063 0.30474438
0.84713550 0.45915415 0.06666605
0.84592862 0.23006026 0.44224351
0.09931590 0.45870750 0.19222119
0.09566471 0.22925939 0.31360921
0.35081687 0.65890142 0.51771161
0.85019641 0.30829854 0.56509575
0.84937656 0.38476958 0.93899210
0.09982999 0.30966899 0.69476485
0.10059819 0.38829581 0.81319855
0.85245432 0.53757301 0.95096705
0.10392110 0.54320330 0.82064689
0.85124574 0.46449055 0.55993515
0.84595851 0.22933689 0.94255115
0.10130681 0.46653431 0.69014004
0.09615109 0.23055093 0.81489522
0.34963171 0.30803919 0.06256292
0.35021471 0.38482055 0.44334151
0.59965733 0.30827712 0.19243623
0.60076396 0.38420449 0.31805915
0.35096528 0.54123407 0.43600996
0.60694537 0.54224307 0.31237964
0.35423305 0.45898510 0.06909011
0.34549684 0.22968701 0.44211973
0.60248093 0.46140261 0.19988176
0.59578517 0.22981909 0.31386362
0.34909033 0.30790148 0.56480565
0.35135413 0.38494064 0.93974482
0.59949553 0.30877990 0.69354666
0.60026519 0.38692940 0.81205624
0.35423756 0.53715841 0.95356012
0.60108691 0.54151477 0.81890197
0.35169516 0.46366707 0.56040454
0.34619398 0.22933893 0.94268989
0.60161427 0.46503752 0.69072940
0.59599596 0.23004959 0.81459080
0.59135403 0.66282262 0.74337980
0.33393889 0.59248602 0.52338936
0.11317618 0.58949034 0.20843175
0.33484786 0.17809463 0.54027250
0.08455504 0.17751121 0.21591311
0.36372929 0.58952931 0.04670302
0.10924095 0.60411264 0.78164025
0.33485992 0.17783939 0.04105708
0.08499179 0.18002916 0.71380974
0.87389581 0.59098990 0.54015589
0.61680249 0.59147247 0.20970652
0.83459478 0.17859535 0.54072956
0.58503973 0.17815942 0.21589135
0.86157646 0.59016669 0.04366712
0.59617130 0.59697782 0.74329383
0.83487056 0.17783315 0.04089136
0.58474152 0.17925955 0.71425786
0.01309500 0.59439333 0.14899089
0.93373326 0.17535262 0.60096359
0.18356216 0.17396330 0.15580344
0.26349831 0.59416515 0.10693647
0.10804006 0.62640846 0.70444815
0.93386888 0.17416112 0.10099120
0.18455894 0.17613792 0.65410894
0.95256152 0.62185615 0.53398827
0.51525545 0.59564538 0.15103846
0.43383895 0.17474010 0.60054543
0.68400825 0.17451372 0.15576611
0.76321384 0.59446136 0.10558280
0.43386296 0.17432973 0.10119615
0.68408690 0.17570832 0.65425522
0.44123187 0.75233692 0.64884117
0.44539057 0.68855461 0.64416879
0.78873623 0.68051175 0.72085512
0.26438798 0.68201583 0.39271537
0.54247571 0.67992416 0.88100388
0.13958200 0.66293426 0.58682218
0.43615334 0.79052570 0.66122169
0.55314286 0.65810123 0.45504380
position of ions in cartesian coordinates (Angst):
6.51014890 7.80116430 0.67671298
6.51522218 9.75949878 4.81514612
0.76252696 7.79262810 2.08571012
0.76336040 9.71638169 3.44224269
6.59166697 13.75210457 4.76592231
0.79091629 13.61968653 3.30259408
6.49168405 11.62862983 0.72247732
6.48243561 5.82655216 4.79270790
0.76106767 11.61731789 2.08315101
0.73308824 5.80626916 3.39866455
2.68834476 16.68746914 5.61057532
6.51514011 7.80803048 6.12408957
6.50885752 9.74475134 10.17610153
0.76500720 7.84273877 7.52934732
0.77089399 9.83405734 8.81284412
6.53244270 13.61468157 10.30587717
0.79635778 13.75727542 8.89356372
6.52318123 11.76378057 6.06816280
6.48266466 5.80823194 10.21467188
0.77632422 11.81554124 7.47922705
0.73681542 5.83897896 8.83123137
2.67926276 7.80146213 0.67801063
2.68373034 9.74604221 4.80460721
4.59523409 7.80748800 2.08548146
4.60371430 9.73043975 3.44688970
2.68948204 13.70740230 4.72515330
4.65108306 13.73295644 3.38533938
2.71452329 11.62434844 0.74874749
2.64757683 5.81709915 4.79136647
4.61687161 11.68557478 2.16617060
4.56556134 5.82044424 3.40142165
2.67511411 7.79797446 6.12094568
2.69246183 9.74908364 10.18425895
4.59399420 7.82022150 7.51614548
4.59989218 9.79945137 8.80046461
2.71455785 13.60418132 10.33397895
4.60618910 13.71451137 8.87465356
2.69507518 11.74292495 6.07324971
2.65291909 5.80828361 10.21617544
4.61023031 11.77763324 7.48561410
4.56717664 5.82628193 8.82793229
4.53160507 16.78677824 8.05620017
2.55900711 15.00541944 5.67210658
0.86728038 14.92955025 2.25882907
2.56597264 4.51046022 5.85507355
0.64795373 4.49568441 2.33990651
2.78729392 14.93053721 0.50613277
0.83712432 15.29987754 8.47083862
2.56606505 4.50399596 0.44494625
0.65130059 4.55945451 7.73574174
6.69675098 14.96752841 5.85380982
4.72661916 14.97975007 2.27264408
6.39558326 4.52314155 5.86002683
4.48321795 4.51210110 2.33967069
6.60234657 14.94667962 0.47323193
4.56852029 15.11917966 8.05526849
6.39769659 4.50383792 0.44315030
4.48093274 4.53996322 7.74059814
0.10034829 15.05372435 1.61465301
7.15529134 4.44101552 6.51279868
1.40665519 4.40582933 1.68848239
2.01921390 15.04794542 1.15889833
0.82792178 15.86454594 7.63428776
7.15633061 4.41083936 1.09446789
1.41429361 4.46090419 7.08874865
7.29957418 15.74925323 5.78696972
3.94845404 15.08543402 1.63684306
3.32455126 4.42550272 6.50826697
5.24162362 4.41976938 1.68807783
5.84858398 15.05544730 1.14422826
3.32473525 4.41510961 1.09668899
5.24222632 4.45002405 7.09033393
3.38120394 19.05383530 7.03166046
3.41307248 17.43847176 6.98102466
6.04416460 17.23477668 7.81209436
2.02603153 17.27286931 4.25595857
4.15704561 17.21989526 9.54766811
1.06963082 16.78960566 6.35954454
3.34228666 20.02101198 7.16583137
4.23878905 16.66720337 4.93142797
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097854E+04 (-0.1161232E+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 = 24184.17033537
-Hartree energ DENC = -38357.14683419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32501351
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00067357
eigenvalues EBANDS = -539.58123509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.85395892 eV
energy without entropy = 2097.85463248 energy(sigma->0) = 2097.85418344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240446E+04 (-0.2150826E+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 = 24184.17033537
-Hartree energ DENC = -38357.14683419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32501351
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01616869
eigenvalues EBANDS = -2780.04444054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59240428 eV
energy without entropy = -142.60857297 energy(sigma->0) = -142.59779384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3238639E+03 (-0.3205121E+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 = 24184.17033537
-Hartree energ DENC = -38357.14683419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32501351
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01455900
eigenvalues EBANDS = -3103.87764358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45633501 eV
energy without entropy = -466.44177601 energy(sigma->0) = -466.45148201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276122E+02 (-0.1271313E+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 = 24184.17033537
-Hartree energ DENC = -38357.14683419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32501351
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01600186
eigenvalues EBANDS = -3116.63742025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21755453 eV
energy without entropy = -479.20155267 energy(sigma->0) = -479.21222058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4579632E+00 (-0.4577359E+00)
number of electron 325.9999808 magnetization
augmentation part 12.2096750 magnetization
Broyden mixing:
rms(total) = 0.42792E+01 rms(broyden)= 0.42759E+01
rms(prec ) = 0.44624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38357.14683419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32501351
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01604023
eigenvalues EBANDS = -3117.09534508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.67551773 eV
energy without entropy = -479.65947750 energy(sigma->0) = -479.67017099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3253042E+02 (-0.1426714E+02)
number of electron 325.9999840 magnetization
augmentation part 9.4525932 magnetization
Broyden mixing:
rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38762.79641877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56835081
PAW double counting = 19919.21803426 -19250.25041195
entropy T*S EENTRO = 0.00875794
eigenvalues EBANDS = -2698.94561555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14509369 eV
energy without entropy = -447.15385162 energy(sigma->0) = -447.14801300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1843243E+01 (-0.7334587E+01)
number of electron 325.9999848 magnetization
augmentation part 9.1127501 magnetization
Broyden mixing:
rms(total) = 0.13638E+01 rms(broyden)= 0.13620E+01
rms(prec ) = 0.14306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
1.2009 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38817.97641087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59848099
PAW double counting = 26936.38292434 -26267.45526703
entropy T*S EENTRO = -0.01411889
eigenvalues EBANDS = -2649.57615440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.98833629 eV
energy without entropy = -448.97421739 energy(sigma->0) = -448.98362999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2697981E+01 (-0.8000874E+00)
number of electron 325.9999845 magnetization
augmentation part 9.0731972 magnetization
Broyden mixing:
rms(total) = 0.89224E+00 rms(broyden)= 0.89033E+00
rms(prec ) = 0.95123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
1.4326 1.1745 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38826.55349196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17397001
PAW double counting = 30899.61281666 -30230.28018705
entropy T*S EENTRO = -0.02057375
eigenvalues EBANDS = -2641.27509837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29035489 eV
energy without entropy = -446.26978115 energy(sigma->0) = -446.28349698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5705058E+00 (-0.1693195E+01)
number of electron 325.9999845 magnetization
augmentation part 9.4184895 magnetization
Broyden mixing:
rms(total) = 0.50474E+00 rms(broyden)= 0.50150E+00
rms(prec ) = 0.58346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.2037 0.9673 0.9673 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38845.10674138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75223912
PAW double counting = 33173.14135129 -32503.66820902
entropy T*S EENTRO = -0.00648980
eigenvalues EBANDS = -2625.02522043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.86086065 eV
energy without entropy = -446.85437085 energy(sigma->0) = -446.85869738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.9010119E+00 (-0.7151599E-01)
number of electron 325.9999843 magnetization
augmentation part 9.2187746 magnetization
Broyden mixing:
rms(total) = 0.27781E+00 rms(broyden)= 0.27546E+00
rms(prec ) = 0.30361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.2725 1.0694 1.0694 0.8841 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.05198763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62240337
PAW double counting = 35058.91954865 -34389.70427505
entropy T*S EENTRO = -0.05720476
eigenvalues EBANDS = -2598.74054293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95984877 eV
energy without entropy = -445.90264401 energy(sigma->0) = -445.94078052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8039137E-01 (-0.1704824E+00)
number of electron 325.9999847 magnetization
augmentation part 9.3156318 magnetization
Broyden mixing:
rms(total) = 0.35464E+00 rms(broyden)= 0.35262E+00
rms(prec ) = 0.41561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.2779 1.5534 0.9520 0.9520 0.5357 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38877.97611936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07011463
PAW double counting = 35118.31610270 -34449.05629675
entropy T*S EENTRO = -0.01093540
eigenvalues EBANDS = -2594.43531555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04024014 eV
energy without entropy = -446.02930474 energy(sigma->0) = -446.03659501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3020300E-01 (-0.2063424E+00)
number of electron 325.9999844 magnetization
augmentation part 9.1246227 magnetization
Broyden mixing:
rms(total) = 0.35051E+00 rms(broyden)= 0.34753E+00
rms(prec ) = 0.39638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.3253 2.3253 0.9493 0.9493 0.9378 0.4983 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38876.51294893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23143240
PAW double counting = 35080.36314322 -34411.05627014
entropy T*S EENTRO = -0.04152072
eigenvalues EBANDS = -2596.04608255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01003714 eV
energy without entropy = -445.96851642 energy(sigma->0) = -445.99619690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3233775E-01 (-0.2012873E+00)
number of electron 325.9999847 magnetization
augmentation part 9.3334676 magnetization
Broyden mixing:
rms(total) = 0.38164E+00 rms(broyden)= 0.37905E+00
rms(prec ) = 0.44051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.4171 2.4171 0.9605 0.9605 0.9096 0.6302 0.4587 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38874.71774870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98193849
PAW double counting = 34771.58620823 -34102.13036697
entropy T*S EENTRO = -0.00994680
eigenvalues EBANDS = -2597.80466871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04237489 eV
energy without entropy = -446.03242809 energy(sigma->0) = -446.03905929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1058900E+00 (-0.3098151E-01)
number of electron 325.9999845 magnetization
augmentation part 9.2454632 magnetization
Broyden mixing:
rms(total) = 0.47745E-01 rms(broyden)= 0.44069E-01
rms(prec ) = 0.52824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.5132 2.5132 1.0623 0.9887 0.9887 0.6582 0.6582 0.4654 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.68691145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07127233
PAW double counting = 34757.97815681 -34088.51504090
entropy T*S EENTRO = -0.07413352
eigenvalues EBANDS = -2598.76203774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93648490 eV
energy without entropy = -445.86235137 energy(sigma->0) = -445.91177372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7919753E-02 (-0.2688612E-02)
number of electron 325.9999845 magnetization
augmentation part 9.2352704 magnetization
Broyden mixing:
rms(total) = 0.28256E-01 rms(broyden)= 0.27298E-01
rms(prec ) = 0.31430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.5831 2.5831 1.1972 0.8927 0.8927 0.7458 0.7458 0.6619 0.4705 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.62668833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09530261
PAW double counting = 34741.18645972 -34071.71197887
entropy T*S EENTRO = -0.07871505
eigenvalues EBANDS = -2598.86099430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94440465 eV
energy without entropy = -445.86568960 energy(sigma->0) = -445.91816630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1855557E-02 (-0.3472344E-03)
number of electron 325.9999845 magnetization
augmentation part 9.2337483 magnetization
Broyden mixing:
rms(total) = 0.19444E-01 rms(broyden)= 0.19402E-01
rms(prec ) = 0.22915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.8140 2.2293 1.8017 0.9818 0.9818 0.8827 0.6632 0.6632 0.6108 0.4585
0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.72533757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13702014
PAW double counting = 34714.08018121 -34044.60061429
entropy T*S EENTRO = -0.07819677
eigenvalues EBANDS = -2598.81152249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94626021 eV
energy without entropy = -445.86806343 energy(sigma->0) = -445.92019461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2189974E-02 (-0.1559201E-03)
number of electron 325.9999845 magnetization
augmentation part 9.2267405 magnetization
Broyden mixing:
rms(total) = 0.29696E-01 rms(broyden)= 0.29668E-01
rms(prec ) = 0.34540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.9541 2.1970 2.1970 0.9354 0.9354 0.7475 0.7475 0.7909 0.7909 0.4663
0.6053 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38874.00027950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18369873
PAW double counting = 34717.31451031 -34047.84219611
entropy T*S EENTRO = -0.07844323
eigenvalues EBANDS = -2598.57794996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94845018 eV
energy without entropy = -445.87000695 energy(sigma->0) = -445.92230244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2018160E-02 (-0.2718234E-03)
number of electron 325.9999845 magnetization
augmentation part 9.2409314 magnetization
Broyden mixing:
rms(total) = 0.25221E-01 rms(broyden)= 0.24933E-01
rms(prec ) = 0.29626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.2516 2.3629 2.0736 1.2242 0.9230 0.9230 0.7326 0.7326 0.9298 0.7980
0.7513 0.4654 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.81113029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17671039
PAW double counting = 34697.35133111 -34027.87849426
entropy T*S EENTRO = -0.07846975
eigenvalues EBANDS = -2598.76262510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95046834 eV
energy without entropy = -445.87199859 energy(sigma->0) = -445.92431176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2514369E-02 (-0.2444272E-03)
number of electron 325.9999845 magnetization
augmentation part 9.2295635 magnetization
Broyden mixing:
rms(total) = 0.23387E-01 rms(broyden)= 0.23197E-01
rms(prec ) = 0.26747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
3.2326 2.5345 2.5345 1.4488 1.0262 1.0262 0.9153 0.9153 0.7403 0.7403
0.6576 0.6576 0.4668 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.20948052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17003690
PAW double counting = 34684.72210356 -34015.24861798
entropy T*S EENTRO = -0.07827922
eigenvalues EBANDS = -2599.36095503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95298271 eV
energy without entropy = -445.87470349 energy(sigma->0) = -445.92688964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1729710E-02 (-0.1087648E-03)
number of electron 325.9999845 magnetization
augmentation part 9.2383046 magnetization
Broyden mixing:
rms(total) = 0.72872E-02 rms(broyden)= 0.70974E-02
rms(prec ) = 0.85133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
3.9030 2.5564 2.2162 2.2162 0.9623 0.9623 1.0291 1.0291 0.7266 0.7266
0.2907 0.4665 0.7124 0.7124 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38873.03827512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16576424
PAW double counting = 34691.57231949 -34022.09911562
entropy T*S EENTRO = -0.07804000
eigenvalues EBANDS = -2599.52957498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95471242 eV
energy without entropy = -445.87667242 energy(sigma->0) = -445.92869908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1081091E-02 (-0.3735502E-04)
number of electron 325.9999845 magnetization
augmentation part 9.2356655 magnetization
Broyden mixing:
rms(total) = 0.40504E-02 rms(broyden)= 0.40217E-02
rms(prec ) = 0.47127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
4.7174 2.7514 2.3645 1.4803 1.3228 1.3228 0.9799 0.9799 0.7368 0.7368
0.2907 0.8453 0.4666 0.7151 0.7151 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.90455187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16998147
PAW double counting = 34691.14644310 -34021.67214241
entropy T*S EENTRO = -0.07817119
eigenvalues EBANDS = -2599.66956219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95579351 eV
energy without entropy = -445.87762232 energy(sigma->0) = -445.92973645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5440232E-03 (-0.2904940E-04)
number of electron 325.9999845 magnetization
augmentation part 9.2375072 magnetization
Broyden mixing:
rms(total) = 0.10146E-01 rms(broyden)= 0.10106E-01
rms(prec ) = 0.11573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
4.9857 2.9111 2.4182 1.3987 1.3987 1.3482 0.9567 0.9567 0.2907 0.7485
0.7485 0.8153 0.8153 0.7115 0.7115 0.6498 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.96743158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17556615
PAW double counting = 34696.51846856 -34027.04664116
entropy T*S EENTRO = -0.07835478
eigenvalues EBANDS = -2599.61015430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95633753 eV
energy without entropy = -445.87798276 energy(sigma->0) = -445.93021927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1511480E-03 (-0.7459624E-05)
number of electron 325.9999845 magnetization
augmentation part 9.2358482 magnetization
Broyden mixing:
rms(total) = 0.29096E-02 rms(broyden)= 0.28817E-02
rms(prec ) = 0.32250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
5.9050 2.8274 2.3055 1.7699 1.7699 1.1469 1.1469 0.9683 0.9683 0.9012
0.9012 0.7433 0.7433 0.2907 0.4667 0.6934 0.6934 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.86581512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17238747
PAW double counting = 34697.64281275 -34028.17062368
entropy T*S EENTRO = -0.07841494
eigenvalues EBANDS = -2599.70904473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95648868 eV
energy without entropy = -445.87807374 energy(sigma->0) = -445.93035037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2015247E-03 (-0.7049995E-05)
number of electron 325.9999845 magnetization
augmentation part 9.2357947 magnetization
Broyden mixing:
rms(total) = 0.88640E-03 rms(broyden)= 0.84123E-03
rms(prec ) = 0.98682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
6.1679 3.0300 2.2687 2.2687 1.3030 1.3030 1.0710 1.0710 0.9479 0.9479
0.2907 0.7439 0.7439 0.8136 0.8136 0.4667 0.8039 0.6898 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.77710231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16888194
PAW double counting = 34695.75986246 -34026.28689990
entropy T*S EENTRO = -0.07842507
eigenvalues EBANDS = -2599.79521690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95669020 eV
energy without entropy = -445.87826513 energy(sigma->0) = -445.93054851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1270642E-03 (-0.1085713E-05)
number of electron 325.9999845 magnetization
augmentation part 9.2354302 magnetization
Broyden mixing:
rms(total) = 0.16320E-02 rms(broyden)= 0.16258E-02
rms(prec ) = 0.18944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
7.0673 3.0911 2.5174 2.5174 1.4078 1.4078 1.1241 1.1241 0.9618 0.9618
0.2907 0.7416 0.7416 0.8819 0.8819 0.4667 0.8217 0.6921 0.6921 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.78209107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17015359
PAW double counting = 34697.33979761 -34027.86746368
entropy T*S EENTRO = -0.07839494
eigenvalues EBANDS = -2599.79102836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95681727 eV
energy without entropy = -445.87842233 energy(sigma->0) = -445.93068562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.8705739E-04 (-0.9920980E-06)
number of electron 325.9999845 magnetization
augmentation part 9.2353301 magnetization
Broyden mixing:
rms(total) = 0.11963E-02 rms(broyden)= 0.11962E-02
rms(prec ) = 0.14001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
7.1827 3.2370 2.4590 2.4590 1.4866 1.0636 1.0636 1.1130 1.1130 0.9764
0.9764 0.2907 0.7421 0.7421 0.9102 0.8399 0.8399 0.4667 0.6876 0.6876
0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.78023865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17098501
PAW double counting = 34697.95346395 -34028.48115067
entropy T*S EENTRO = -0.07838936
eigenvalues EBANDS = -2599.79378418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95690433 eV
energy without entropy = -445.87851496 energy(sigma->0) = -445.93077454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1903328E-04 (-0.3828135E-06)
number of electron 325.9999845 magnetization
augmentation part 9.2359312 magnetization
Broyden mixing:
rms(total) = 0.10362E-02 rms(broyden)= 0.10224E-02
rms(prec ) = 0.11735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
7.3818 3.0854 2.7921 2.4959 1.8408 1.8408 1.1014 1.1014 1.0878 1.0878
0.9908 0.9908 0.2907 0.8836 0.8836 0.7434 0.7434 0.4667 0.7544 0.6908
0.6908 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.77886921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17064468
PAW double counting = 34698.00314082 -34028.53080325
entropy T*S EENTRO = -0.07838469
eigenvalues EBANDS = -2599.79486128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95692336 eV
energy without entropy = -445.87853867 energy(sigma->0) = -445.93079513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3565762E-04 (-0.3006159E-06)
number of electron 325.9999845 magnetization
augmentation part 9.2357597 magnetization
Broyden mixing:
rms(total) = 0.25709E-03 rms(broyden)= 0.25509E-03
rms(prec ) = 0.28624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.5976 3.8726 2.7904 2.1576 2.1576 1.7671 1.0883 1.0883 1.0471 1.0471
0.2907 0.9504 0.9504 0.9648 0.9648 0.7423 0.7423 0.4667 0.7949 0.7949
0.6910 0.6910 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.76212519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17039119
PAW double counting = 34697.39387162 -34027.92165761
entropy T*S EENTRO = -0.07838735
eigenvalues EBANDS = -2599.81126126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95695902 eV
energy without entropy = -445.87857167 energy(sigma->0) = -445.93082990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1560604E-04 (-0.2021975E-06)
number of electron 325.9999845 magnetization
augmentation part 9.2355438 magnetization
Broyden mixing:
rms(total) = 0.71787E-03 rms(broyden)= 0.71452E-03
rms(prec ) = 0.81324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
7.6211 4.0330 2.8399 2.3661 2.3661 1.1575 1.1575 0.9702 0.9702 1.2421
1.2421 0.2907 0.9747 0.9747 0.7431 0.7431 0.9640 0.8809 0.8809 0.4667
0.6903 0.6903 0.6173 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.75539331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17036605
PAW double counting = 34697.65569305 -34028.18350536
entropy T*S EENTRO = -0.07838483
eigenvalues EBANDS = -2599.81795979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95697462 eV
energy without entropy = -445.87858979 energy(sigma->0) = -445.93084635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4107635E-05 (-0.5684986E-07)
number of electron 325.9999845 magnetization
augmentation part 9.2355438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24184.17033537
-Hartree energ DENC = -38872.75477409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17039385
PAW double counting = 34697.69611287 -34028.22374488
entropy T*S EENTRO = -0.07838837
eigenvalues EBANDS = -2599.81878768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95697873 eV
energy without entropy = -445.87859036 energy(sigma->0) = -445.93084927
--------------------------------------------------------------------------------------------------------
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 -89.9233 2 -89.9297 3 -89.9190 4 -89.9126 5 -90.0589
6 -90.0742 7 -89.8030 8 -90.2716 9 -89.7987 10 -90.2641
11 -89.7620 12 -89.8936 13 -89.9307 14 -89.9229 15 -90.0151
16 -90.2258 17 -90.1846 18 -89.9064 19 -90.2546 20 -89.9659
21 -90.2701 22 -89.9245 23 -89.9390 24 -89.9236 25 -89.8996
26 -89.9968 27 -90.1426 28 -89.8053 29 -90.2733 30 -89.8275
31 -90.2674 32 -89.8952 33 -89.9413 34 -89.9050 35 -89.9754
36 -90.2060 37 -90.3122 38 -89.9106 39 -90.2560 40 -89.9662
41 -90.2671 42 -90.0456 43 -76.1279 44 -76.8501 45 -77.0435
46 -77.0442 47 -76.8028 48 -76.3053 49 -77.0458 50 -77.0521
51 -76.3705 52 -76.8249 53 -77.0373 54 -77.0442 55 -76.8400
56 -76.5426 57 -77.0460 58 -77.0408 59 -40.0516 60 -40.3529
61 -40.3812 62 -39.9222 63 -39.3412 64 -40.3775 65 -40.3557
66 -39.8913 67 -39.9947 68 -40.3633 69 -40.3776 70 -39.9467
71 -40.3798 72 -40.3486 73 -37.4927 74 -67.9120 75 -80.2610
76 -79.5036 77 -80.2393 78 -79.6323 79 -77.7638 80 -79.2457
E-fermi : -0.9481 XC(G=0): -5.5284 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6803 2.00000
2 -24.1766 2.00000
3 -24.0607 2.00000
4 -23.3478 2.00000
5 -23.0208 2.00000
6 -22.0297 2.00000
7 -21.7835 2.00000
8 -21.7400 2.00000
9 -21.6725 2.00000
10 -21.2547 2.00000
11 -21.2530 2.00000
12 -21.2513 2.00000
13 -21.2468 2.00000
14 -21.0912 2.00000
15 -21.0482 2.00000
16 -20.8155 2.00000
17 -20.7555 2.00000
18 -20.6195 2.00000
19 -20.5379 2.00000
20 -20.4889 2.00000
21 -20.4046 2.00000
22 -20.1647 2.00000
23 -14.8979 2.00000
24 -12.4334 2.00000
25 -11.7394 2.00000
26 -11.4295 2.00000
27 -11.3614 2.00000
28 -10.9981 2.00000
29 -10.9423 2.00000
30 -10.8080 2.00000
31 -10.6304 2.00000
32 -10.4793 2.00000
33 -10.4716 2.00000
34 -10.3614 2.00000
35 -10.3500 2.00000
36 -10.2326 2.00000
37 -10.1728 2.00000
38 -10.1272 2.00000
39 -10.1102 2.00000
40 -10.0654 2.00000
41 -9.7360 2.00000
42 -9.7178 2.00000
43 -9.6852 2.00000
44 -9.6306 2.00000
45 -9.5533 2.00000
46 -9.3669 2.00000
47 -9.2834 2.00000
48 -9.2331 2.00000
49 -9.1133 2.00000
50 -8.9000 2.00000
51 -8.8879 2.00000
52 -8.7396 2.00000
53 -8.6936 2.00000
54 -8.5371 2.00000
55 -8.3468 2.00000
56 -8.1489 2.00000
57 -7.9217 2.00000
58 -7.8890 2.00000
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60 -7.7677 2.00000
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62 -7.6373 2.00000
63 -7.4979 2.00000
64 -7.2925 2.00000
65 -7.1821 2.00000
66 -7.0752 2.00000
67 -7.0283 2.00000
68 -6.9822 2.00000
69 -6.9179 2.00000
70 -6.9131 2.00000
71 -6.8225 2.00000
72 -6.6876 2.00000
73 -6.5904 2.00000
74 -6.5416 2.00000
75 -6.3654 2.00000
76 -6.3248 2.00000
77 -6.2868 2.00000
78 -6.2688 2.00000
79 -6.1303 2.00000
80 -5.9475 2.00000
81 -5.9028 2.00000
82 -5.8783 2.00000
83 -5.7891 2.00000
84 -5.7679 2.00000
85 -5.6484 2.00000
86 -5.5996 2.00000
87 -5.5628 2.00000
88 -5.5227 2.00000
89 -5.4848 2.00000
90 -5.1953 2.00000
91 -5.1376 2.00000
92 -5.0997 2.00000
93 -5.0792 2.00000
94 -5.0652 2.00000
95 -5.0618 2.00000
96 -4.9862 2.00000
97 -4.9426 2.00000
98 -4.8538 2.00000
99 -4.8319 2.00000
100 -4.7983 2.00000
101 -4.7771 2.00000
102 -4.7346 2.00000
103 -4.7166 2.00000
104 -4.6804 2.00000
105 -4.6694 2.00000
106 -4.6169 2.00000
107 -4.5942 2.00000
108 -4.5252 2.00000
109 -4.4957 2.00000
110 -4.4839 2.00000
111 -4.4451 2.00000
112 -4.3053 2.00000
113 -4.2832 2.00000
114 -4.2244 2.00000
115 -4.1962 2.00000
116 -4.1813 2.00000
117 -4.1452 2.00000
118 -4.1313 2.00000
119 -4.0734 2.00000
120 -4.0042 2.00000
121 -3.9611 2.00000
122 -3.8943 2.00000
123 -3.8294 2.00000
124 -3.7940 2.00000
125 -3.7318 2.00000
126 -3.6886 2.00000
127 -3.6238 2.00000
128 -3.6144 2.00000
129 -3.5631 2.00000
130 -3.5534 2.00000
131 -3.5356 2.00000
132 -3.4720 2.00000
133 -3.4284 2.00000
134 -3.3122 2.00000
135 -3.2441 2.00000
136 -3.2253 2.00000
137 -3.0135 2.00000
138 -2.6818 2.00000
139 -2.6722 2.00000
140 -2.6079 2.00000
141 -2.4999 2.00000
142 -2.4223 2.00000
143 -2.4058 2.00000
144 -2.3701 2.00000
145 -2.3636 2.00000
146 -2.3161 2.00000
147 -2.2966 2.00000
148 -2.2801 2.00000
149 -2.2574 2.00000
150 -2.1500 2.00000
151 -2.0853 2.00000
152 -2.0365 2.00000
153 -2.0226 2.00000
154 -1.9995 2.00000
155 -1.9599 2.00000
156 -1.9105 2.00000
157 -1.8402 2.00000
158 -1.7393 2.00000
159 -1.6480 2.00001
160 -1.5137 2.00047
161 -1.0868 1.91510
162 -0.9888 1.33647
163 -0.9702 1.18562
164 -0.6500 -0.05613
165 0.2364 -0.00000
166 0.5630 -0.00000
167 0.5701 -0.00000
168 0.6269 -0.00000
169 0.6305 -0.00000
170 0.6381 -0.00000
171 0.8160 -0.00000
172 0.8507 -0.00000
173 0.8975 -0.00000
174 0.9128 -0.00000
175 1.0056 -0.00000
176 1.1049 -0.00000
177 1.1555 -0.00000
178 1.2926 -0.00000
179 1.5385 -0.00000
180 1.5483 -0.00000
181 1.6433 -0.00000
182 1.6586 -0.00000
183 1.9885 -0.00000
184 2.0028 -0.00000
185 2.0603 -0.00000
186 2.1430 -0.00000
187 2.1966 -0.00000
188 2.2402 -0.00000
189 2.3245 -0.00000
190 2.3586 -0.00000
191 2.3922 -0.00000
192 2.4098 -0.00000
193 2.4643 -0.00000
194 2.4957 -0.00000
195 2.5572 -0.00000
196 2.7136 -0.00000
197 2.7319 -0.00000
198 2.7833 -0.00000
199 2.9278 -0.00000
200 3.0031 -0.00000
201 3.1014 -0.00000
202 3.1085 -0.00000
203 3.1173 -0.00000
204 3.1512 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6792 2.00000
2 -24.1760 2.00000
3 -24.0604 2.00000
4 -23.3487 2.00000
5 -23.0190 2.00000
6 -22.0287 2.00000
7 -21.6276 2.00000
8 -21.6242 2.00000
9 -21.5940 2.00000
10 -21.5912 2.00000
11 -21.5070 2.00000
12 -21.4831 2.00000
13 -20.9362 2.00000
14 -20.9331 2.00000
15 -20.8973 2.00000
16 -20.8935 2.00000
17 -20.6712 2.00000
18 -20.6506 2.00000
19 -20.6167 2.00000
20 -20.5183 2.00000
21 -20.4123 2.00000
22 -20.1649 2.00000
23 -14.8968 2.00000
24 -11.9051 2.00000
25 -11.8979 2.00000
26 -11.2618 2.00000
27 -11.2478 2.00000
28 -11.0199 2.00000
29 -11.0108 2.00000
30 -10.8977 2.00000
31 -10.8921 2.00000
32 -10.7174 2.00000
33 -10.6969 2.00000
34 -10.5839 2.00000
35 -10.5514 2.00000
36 -10.3695 2.00000
37 -10.3625 2.00000
38 -10.3373 2.00000
39 -10.3235 2.00000
40 -9.7783 2.00000
41 -9.7503 2.00000
42 -9.6409 2.00000
43 -9.6303 2.00000
44 -9.5930 2.00000
45 -9.4701 2.00000
46 -9.4640 2.00000
47 -9.4331 2.00000
48 -9.3482 2.00000
49 -9.2921 2.00000
50 -8.7426 2.00000
51 -8.7078 2.00000
52 -8.5790 2.00000
53 -8.5382 2.00000
54 -8.5184 2.00000
55 -8.4329 2.00000
56 -8.2678 2.00000
57 -8.0941 2.00000
58 -7.7208 2.00000
59 -7.6464 2.00000
60 -7.6116 2.00000
61 -7.5961 2.00000
62 -7.5094 2.00000
63 -7.4064 2.00000
64 -7.2776 2.00000
65 -7.0262 2.00000
66 -6.9408 2.00000
67 -6.8411 2.00000
68 -6.7547 2.00000
69 -6.7187 2.00000
70 -6.6040 2.00000
71 -6.5012 2.00000
72 -6.4168 2.00000
73 -6.3269 2.00000
74 -6.1998 2.00000
75 -6.1083 2.00000
76 -6.0487 2.00000
77 -6.0238 2.00000
78 -5.9936 2.00000
79 -5.9056 2.00000
80 -5.8434 2.00000
81 -5.8407 2.00000
82 -5.6955 2.00000
83 -5.6355 2.00000
84 -5.5335 2.00000
85 -5.5300 2.00000
86 -5.4523 2.00000
87 -5.4448 2.00000
88 -5.4262 2.00000
89 -5.3677 2.00000
90 -5.3297 2.00000
91 -5.2944 2.00000
92 -5.2498 2.00000
93 -5.2050 2.00000
94 -5.1428 2.00000
95 -5.1123 2.00000
96 -5.0527 2.00000
97 -5.0329 2.00000
98 -5.0126 2.00000
99 -4.9751 2.00000
100 -4.9563 2.00000
101 -4.8989 2.00000
102 -4.8169 2.00000
103 -4.7782 2.00000
104 -4.7309 2.00000
105 -4.6434 2.00000
106 -4.6104 2.00000
107 -4.5934 2.00000
108 -4.5657 2.00000
109 -4.5422 2.00000
110 -4.4681 2.00000
111 -4.4508 2.00000
112 -4.3955 2.00000
113 -4.3664 2.00000
114 -4.3194 2.00000
115 -4.2708 2.00000
116 -4.2220 2.00000
117 -4.2104 2.00000
118 -4.1479 2.00000
119 -4.1200 2.00000
120 -4.0480 2.00000
121 -4.0197 2.00000
122 -3.9824 2.00000
123 -3.9571 2.00000
124 -3.9283 2.00000
125 -3.8750 2.00000
126 -3.8334 2.00000
127 -3.8024 2.00000
128 -3.7596 2.00000
129 -3.6860 2.00000
130 -3.6149 2.00000
131 -3.4756 2.00000
132 -3.4092 2.00000
133 -3.3850 2.00000
134 -3.3703 2.00000
135 -3.3166 2.00000
136 -3.2989 2.00000
137 -3.2543 2.00000
138 -3.1719 2.00000
139 -3.1332 2.00000
140 -3.1041 2.00000
141 -3.0602 2.00000
142 -3.0015 2.00000
143 -2.9570 2.00000
144 -2.9357 2.00000
145 -2.6364 2.00000
146 -2.5582 2.00000
147 -2.4083 2.00000
148 -2.4027 2.00000
149 -2.2935 2.00000
150 -2.2751 2.00000
151 -2.2100 2.00000
152 -2.2046 2.00000
153 -2.1153 2.00000
154 -2.1042 2.00000
155 -2.0017 2.00000
156 -1.9896 2.00000
157 -1.9569 2.00000
158 -1.9330 2.00000
159 -1.8897 2.00000
160 -1.8584 2.00000
161 -1.7981 2.00000
162 -1.7311 2.00000
163 -1.6564 2.00001
164 -0.9745 1.22092
165 0.3164 -0.00000
166 0.3343 -0.00000
167 0.7721 -0.00000
168 0.7832 -0.00000
169 1.4453 -0.00000
170 1.4984 -0.00000
171 1.5525 -0.00000
172 1.5654 -0.00000
173 1.5802 -0.00000
174 1.5965 -0.00000
175 1.7088 -0.00000
176 1.7224 -0.00000
177 1.8894 -0.00000
178 1.9175 -0.00000
179 2.1309 -0.00000
180 2.1601 -0.00000
181 2.1678 -0.00000
182 2.1918 -0.00000
183 2.2858 -0.00000
184 2.2976 -0.00000
185 2.3064 -0.00000
186 2.3343 -0.00000
187 2.3460 -0.00000
188 2.3731 -0.00000
189 2.5092 -0.00000
190 2.5389 -0.00000
191 2.5646 -0.00000
192 2.6028 -0.00000
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194 2.7771 -0.00000
195 3.2320 -0.00000
196 3.2467 -0.00000
197 3.3332 -0.00000
198 3.3721 -0.00000
199 3.4114 -0.00000
200 3.4248 -0.00000
201 3.4689 -0.00000
202 3.4776 -0.00000
203 3.5571 -0.00000
204 3.6160 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6798 2.00000
2 -24.1762 2.00000
3 -24.0604 2.00000
4 -23.3473 2.00000
5 -23.0202 2.00000
6 -22.0292 2.00000
7 -21.7669 2.00000
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10 -21.2540 2.00000
11 -21.2530 2.00000
12 -21.2515 2.00000
13 -21.2470 2.00000
14 -21.0911 2.00000
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16 -20.7920 2.00000
17 -20.7773 2.00000
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105 -4.6334 2.00000
106 -4.6005 2.00000
107 -4.5776 2.00000
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120 -3.9362 2.00000
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125 -3.6178 2.00000
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128 -3.5036 2.00000
129 -3.4961 2.00000
130 -3.4861 2.00000
131 -3.4130 2.00000
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133 -3.3206 2.00000
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135 -3.2060 2.00000
136 -3.0467 2.00000
137 -3.0359 2.00000
138 -3.0068 2.00000
139 -2.8929 2.00000
140 -2.8102 2.00000
141 -2.7598 2.00000
142 -2.7450 2.00000
143 -2.6863 2.00000
144 -2.6421 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30391.07762-36127.74750 29920.77445 32.62348 104.04785 -1.76622
Hartree 34789.02680-29751.87192 33835.61942 -1.70901 93.74870 12.06835
E(xc) -1328.28697 -1329.89467 -1327.65454 0.26068 -0.11131 -0.25568
Local -69437.57261 61612.71145-67978.37017 -30.55234 -201.56983 -18.08862
n-local 889.03449 908.18533 908.21736 -1.26823 0.69448 4.17005
augment -22.41877 -20.69904 -24.07511 -0.03649 -0.05502 0.85685
Kinetic 4566.98272 4546.96844 4503.90880 -0.16047 3.48667 2.19528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6000612 -17.7912555 -17.0231366 -0.8423853 0.2415434 -0.8199866
in kB -5.7894013 -13.5526169 -12.9674968 -0.6416930 0.1839974 -0.6246307
external PRESSURE = -10.7698383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.407E+02 -.883E+02 0.313E+02 -.459E+02 0.894E+02 -.358E+02 0.514E+01 -.110E+01 0.445E+01 -.157E-04 0.124E-03 0.483E-04
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.359E+02 -.528E+01 0.809E+00 -.468E+01 0.227E-04 -.164E-04 -.474E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.470E+01 0.265E-04 -.151E-03 -.229E-04
0.397E+02 -.856E+02 -.278E+02 -.447E+02 0.866E+02 0.321E+02 0.495E+01 -.104E+01 -.432E+01 -.128E-03 0.160E-03 0.146E-03
0.946E+01 -.100E+03 0.162E+02 -.939E+01 0.104E+03 -.216E+02 0.883E-01 -.406E+01 0.559E+01 0.159E-03 0.519E-03 -.278E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.890E+00 -.470E+01 -.937E-06 -.144E-03 0.178E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.921E+00 0.463E+01 0.884E-05 -.162E-04 0.598E-05
-.246E+02 -.124E+03 0.242E+02 0.292E+02 0.130E+03 -.245E+02 -.463E+01 -.626E+01 0.309E+00 0.518E-04 0.381E-03 0.893E-04
0.378E+02 -.845E+02 0.310E+02 -.430E+02 0.855E+02 -.353E+02 0.519E+01 -.976E+00 0.437E+01 0.886E-04 0.150E-03 0.140E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.832E+00 -.470E+01 0.275E-04 -.226E-04 -.216E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.221E-04 -.151E-03 -.252E-04
0.327E+02 -.852E+02 -.321E+02 -.376E+02 0.862E+02 0.365E+02 0.485E+01 -.976E+00 -.442E+01 -.224E-03 0.141E-03 0.193E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 0.160E-04 -.149E-03 0.298E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.861E+00 0.465E+01 0.118E-04 -.164E-04 -.407E-05
-.869E+00 -.558E+02 0.928E+01 0.106E+01 0.489E+02 -.102E+02 -.268E+00 0.684E+01 0.985E+00 0.955E-05 -.822E-03 -.181E-04
0.247E+02 -.595E+03 -.558E+02 -.295E+02 0.609E+03 0.557E+02 0.491E+01 -.136E+02 0.101E+00 0.745E-04 0.619E-03 0.358E-03
-.205E+03 -.823E+03 -.571E+02 0.250E+03 0.838E+03 0.496E+02 -.448E+02 -.147E+02 0.741E+01 -.157E-02 0.173E-02 -.163E-02
0.123E+03 -.865E+03 0.339E+03 -.141E+03 0.882E+03 -.376E+03 0.180E+02 -.173E+02 0.375E+02 0.982E-03 0.984E-03 0.232E-02
0.461E+02 -.805E+03 -.325E+03 -.578E+02 0.820E+03 0.369E+03 0.118E+02 -.146E+02 -.436E+02 -.973E-03 0.145E-02 -.299E-02
0.186E+03 -.762E+03 -.345E+02 -.208E+03 0.773E+03 0.417E+02 0.221E+02 -.110E+02 -.718E+01 0.168E-02 0.271E-02 0.120E-02
0.140E+02 -.825E+03 -.282E+02 -.161E+02 0.871E+03 0.347E+02 0.212E+01 -.460E+02 -.652E+01 -.104E-04 -.256E-02 -.173E-03
-.238E+03 -.694E+03 0.234E+03 0.271E+03 0.696E+03 -.248E+03 -.327E+02 -.249E+01 0.141E+02 -.414E-03 0.267E-02 0.352E-02
-----------------------------------------------------------------------------------------------
-.805E+02 0.708E+02 0.397E+02 -.171E-12 0.409E-11 -.426E-12 0.805E+02 -.709E+02 -.396E+02 -.548E-03 0.245E-01 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51015 7.80116 0.67671 0.003041 -0.000674 0.005325
6.51522 9.75950 4.81515 0.002339 -0.004210 -0.002306
0.76253 7.79263 2.08571 0.002078 -0.000337 -0.001843
0.76336 9.71638 3.44224 0.004457 -0.002918 0.009601
6.59167 13.75210 4.76592 0.003032 -0.020853 -0.017557
0.79092 13.61969 3.30259 0.039288 0.015523 0.036068
6.49168 11.62863 0.72248 0.028763 -0.011568 -0.010029
6.48244 5.82655 4.79271 0.000531 -0.000744 -0.002423
0.76107 11.61732 2.08315 0.009733 -0.002124 0.009918
0.73309 5.80627 3.39866 0.000751 -0.000083 0.002416
2.68834 16.68747 5.61058 -0.166154 0.096189 0.058887
6.51514 7.80803 6.12409 0.000401 -0.002792 0.007329
6.50886 9.74475 10.17610 0.003620 -0.013824 -0.007409
0.76501 7.84274 7.52935 0.002935 -0.000414 -0.005719
0.77089 9.83406 8.81284 0.006190 0.014275 -0.003656
6.53244 13.61468 10.30588 0.009174 0.004737 0.008720
0.79636 13.75728 8.89356 -0.011828 -0.267663 0.077346
6.52318 11.76378 6.06816 0.003491 -0.021673 0.024269
6.48266 5.80823 10.21467 0.001919 0.000574 -0.002848
0.77632 11.81554 7.47923 0.003735 0.046864 0.013200
0.73682 5.83898 8.83123 0.001362 -0.000392 0.006223
2.67926 7.80146 0.67801 -0.000129 0.002202 0.006196
2.68373 9.74604 4.80461 -0.002317 0.049082 0.015238
4.59523 7.80749 2.08548 0.000506 -0.009539 -0.003486
4.60371 9.73044 3.44689 -0.001932 -0.009402 0.006331
2.68948 13.70740 4.72515 0.033918 -0.153720 -0.137723
4.65108 13.73296 3.38534 0.013802 -0.008441 -0.006077
2.71452 11.62435 0.74875 -0.012627 -0.009545 -0.003910
2.64758 5.81710 4.79137 0.001358 0.006057 -0.005572
4.61687 11.68557 2.16617 -0.002175 -0.028766 -0.021510
4.56556 5.82044 3.40142 0.003071 -0.004367 0.002762
2.67511 7.79797 6.12095 0.001026 0.016756 0.001451
2.69246 9.74908 10.18426 -0.004214 -0.004655 -0.006340
4.59399 7.82022 7.51615 -0.000699 -0.000875 -0.001443
4.59989 9.79945 8.80046 -0.004018 -0.002906 0.011840
2.71456 13.60418 10.33398 -0.005057 -0.003237 0.007022
4.60619 13.71451 8.87465 0.000351 0.078140 -0.048095
2.69508 11.74292 6.07325 -0.004122 0.062701 -0.013598
2.65292 5.80828 10.21618 0.003753 -0.000595 -0.002690
4.61023 11.77763 7.48561 -0.009756 0.001276 -0.004117
4.56718 5.82628 8.82793 0.001457 -0.001261 0.002382
4.53161 16.78678 8.05620 -0.087472 -0.049547 0.053206
2.55901 15.00542 5.67211 -0.127518 -0.234588 0.199805
0.86728 14.92955 2.25883 -0.003870 0.004393 -0.010949
2.56597 4.51046 5.85507 0.002396 0.006926 0.002103
0.64795 4.49568 2.33991 0.002671 -0.000049 -0.000294
2.78729 14.93054 0.50613 0.011562 -0.007468 0.004885
0.83712 15.29988 8.47084 -0.011255 0.444423 -0.365465
2.56607 4.50400 0.44495 0.002241 0.001265 0.000787
0.65130 4.55945 7.73574 0.001740 0.002166 0.000228
6.69675 14.96753 5.85381 0.110246 0.049880 0.020407
4.72662 14.97975 2.27264 0.013925 -0.000673 -0.017197
6.39558 4.52314 5.86003 0.001718 -0.001695 0.000106
4.48322 4.51210 2.33967 0.001209 -0.000480 -0.002014
6.60235 14.94668 0.47323 0.003141 -0.003076 0.011004
4.56852 15.11918 8.05527 -0.033291 0.053934 0.038045
6.39770 4.50384 0.44315 0.001884 0.000763 0.000402
4.48093 4.53996 7.74060 0.002772 0.000071 -0.000181
0.10035 15.05372 1.61465 -0.011970 0.004289 -0.011042
7.15529 4.44102 6.51280 0.001893 -0.000968 -0.000278
1.40666 4.40583 1.68848 0.001650 -0.002120 -0.000384
2.01921 15.04795 1.15890 0.004798 0.004547 -0.000502
0.82792 15.86455 7.63429 0.154080 -0.116393 0.148449
7.15633 4.41084 1.09447 0.001697 -0.001965 -0.000906
1.41429 4.46090 7.08875 0.001196 -0.001444 -0.000038
7.29957 15.74925 5.78697 -0.058927 -0.007281 -0.023744
3.94845 15.08543 1.63684 -0.007701 0.011860 0.016120
3.32455 4.42550 6.50827 0.003279 -0.000518 -0.000446
5.24162 4.41977 1.68808 0.001469 -0.000729 0.000036
5.84858 15.05545 1.14423 -0.025736 0.021050 0.013864
3.32474 4.41511 1.09669 0.001167 -0.001488 0.000074
5.24223 4.45002 7.09033 0.001994 -0.003842 -0.000109
3.38120 19.05384 7.03166 -0.072107 -0.047284 0.095317
3.41307 17.43847 6.98102 0.018129 0.060350 0.001708
6.04416 17.23478 7.81209 -0.109310 0.040553 -0.040439
2.02603 17.27287 4.25596 0.040869 0.124536 0.027279
4.15705 17.21990 9.54767 0.052231 -0.044245 0.104701
1.06963 16.78961 6.35954 0.049976 -0.157184 0.057232
3.34229 20.02101 7.16583 0.017853 0.213285 -0.023945
4.23879 16.66720 4.93143 0.080317 -0.168051 -0.301994
-----------------------------------------------------------------------------------
total drift: 0.018346 -0.003021 0.061585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9569787311 eV
energy without entropy= -445.8785903588 energy(sigma->0) = -445.93084927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.720
5 0.705 0.919 0.173 1.797
6 0.714 0.920 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.900 0.464 1.962
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.776
17 0.709 0.909 0.189 1.807
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.927 0.186 1.818
27 0.714 0.904 0.152 1.770
28 0.727 0.938 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
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 0.906 0.154 1.778
37 0.707 0.902 0.175 1.784
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.059
43 1.242 2.964 0.006 4.212
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.956 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 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 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.009 2.080 0.006 3.095
75 1.475 3.748 0.006 5.228
76 1.473 3.752 0.005 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.738 0.003 5.212
79 1.471 3.744 0.007 5.222
80 1.476 3.729 0.004 5.210
--------------------------------------------------
tot 61.80 110.36 5.05 177.22
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 809.992
User time (sec): 808.161
System time (sec): 1.832
Elapsed time (sec): 810.019
Maximum memory used (kb): 1583248.
Average memory used (kb): N/A
Minor page faults: 169718
Major page faults: 0
Voluntary context switches: 8423