./iterations/neb0_image07_iter71_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 2024.09.20 00:04:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.38
7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.662 0.517- 76 1.61 43 1.67 78 1.68 74 1.74 80 1.86
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.106 0.542 0.827- 48 1.63 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.35 32 2.36 25 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.367 0.596 0.513- 26 1.62 11 1.67
44 0.110 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.142 0.600 0.764- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.64 37 1.65
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.051 0.620 0.721- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 0.623 0.515- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.756 0.661- 79 0.96
74 0.443 0.688 0.649- 42 1.70 11 1.74
75 0.789 0.679 0.715- 42 1.60
76 0.304 0.681 0.379- 11 1.61
77 0.545 0.681 0.879- 42 1.59
78 0.138 0.667 0.563- 11 1.68
79 0.429 0.794 0.666- 73 0.96
80 0.573 0.685 0.489- 11 1.86
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)
0.849240930 0.307628560 0.063171440
0.849644370 0.385257920 0.444921080
0.099303500 0.307463000 0.193241270
0.099507520 0.383626380 0.318553040
0.857885200 0.540720570 0.438487620
0.105335990 0.538121910 0.307407780
0.852397520 0.459076760 0.064343340
0.845404710 0.229645420 0.442223560
0.100564340 0.458802230 0.193953310
0.095311440 0.228951360 0.314014350
0.346348080 0.661966360 0.516906190
0.849500990 0.307917140 0.564945760
0.850602260 0.384139670 0.938711480
0.099706710 0.309049490 0.693993560
0.100143220 0.387479570 0.811698870
0.850995230 0.538085090 0.948713400
0.105712890 0.542407600 0.827100920
0.850900450 0.463813930 0.563204800
0.845464110 0.228927650 0.942675380
0.099893170 0.466674950 0.694116380
0.095687780 0.230095680 0.814780830
0.349080960 0.307419160 0.063065140
0.349422550 0.386288480 0.444836430
0.598950630 0.307803390 0.193357020
0.599806240 0.384010320 0.318609790
0.357836120 0.542085230 0.434651400
0.609085440 0.538417550 0.307552170
0.352059780 0.457949760 0.068290590
0.345297210 0.229900770 0.442051920
0.604116180 0.459020880 0.193327280
0.595354590 0.229193240 0.313996140
0.348954610 0.308478160 0.564094520
0.349468710 0.384001210 0.939344680
0.598802350 0.308265680 0.693429740
0.599740360 0.386177740 0.812622450
0.352623000 0.536235590 0.953780150
0.598805010 0.539954170 0.824064670
0.349304530 0.465212020 0.563260580
0.345502420 0.228817340 0.942781300
0.599870920 0.464516420 0.692500360
0.595327000 0.229558720 0.814656460
0.594697140 0.660125960 0.744210080
0.367325520 0.596499330 0.512780880
0.110090160 0.589839510 0.210890870
0.334557110 0.178546490 0.540934580
0.084339840 0.177235260 0.216125700
0.365355710 0.588660630 0.048393840
0.142393660 0.599789310 0.763563470
0.334333600 0.177252010 0.041033880
0.084579670 0.179288170 0.714377980
0.863494450 0.591676790 0.533225400
0.615095640 0.590584550 0.212496490
0.834385330 0.178256240 0.541038350
0.584580010 0.177509960 0.215972710
0.860394710 0.590166010 0.044737760
0.596772360 0.595544670 0.745498060
0.834506780 0.177295920 0.040805050
0.584631290 0.178611440 0.714636180
0.010607510 0.593173110 0.150182820
0.933488950 0.175087630 0.601343600
0.183169910 0.173716640 0.155835650
0.263478300 0.594155430 0.105803460
0.050539240 0.619915970 0.721423090
0.933358800 0.173797640 0.101077810
0.183953200 0.175677820 0.654410240
0.935262020 0.622892400 0.514887260
0.513705100 0.594105120 0.153042270
0.433799240 0.174912690 0.600936360
0.683433000 0.174011850 0.155679940
0.760757900 0.594422420 0.105133510
0.433275510 0.173854360 0.101272190
0.683848520 0.175237710 0.654447210
0.431347210 0.756031630 0.660882650
0.442770600 0.687527910 0.648902120
0.789489300 0.678600130 0.715119250
0.303649280 0.680978990 0.378697110
0.545416810 0.680542790 0.878727590
0.138360530 0.667010050 0.563333760
0.428547900 0.793966400 0.665712760
0.573291880 0.684776290 0.489242230
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)
0.84924093 0.30762856 0.06317144
0.84964437 0.38525792 0.44492108
0.09930350 0.30746300 0.19324127
0.09950752 0.38362638 0.31855304
0.85788520 0.54072057 0.43848762
0.10533599 0.53812191 0.30740778
0.85239752 0.45907676 0.06434334
0.84540471 0.22964542 0.44222356
0.10056434 0.45880223 0.19395331
0.09531144 0.22895136 0.31401435
0.34634808 0.66196636 0.51690619
0.84950099 0.30791714 0.56494576
0.85060226 0.38413967 0.93871148
0.09970671 0.30904949 0.69399356
0.10014322 0.38747957 0.81169887
0.85099523 0.53808509 0.94871340
0.10571289 0.54240760 0.82710092
0.85090045 0.46381393 0.56320480
0.84546411 0.22892765 0.94267538
0.09989317 0.46667495 0.69411638
0.09568778 0.23009568 0.81478083
0.34908096 0.30741916 0.06306514
0.34942255 0.38628848 0.44483643
0.59895063 0.30780339 0.19335702
0.59980624 0.38401032 0.31860979
0.35783612 0.54208523 0.43465140
0.60908544 0.53841755 0.30755217
0.35205978 0.45794976 0.06829059
0.34529721 0.22990077 0.44205192
0.60411618 0.45902088 0.19332728
0.59535459 0.22919324 0.31399614
0.34895461 0.30847816 0.56409452
0.34946871 0.38400121 0.93934468
0.59880235 0.30826568 0.69342974
0.59974036 0.38617774 0.81262245
0.35262300 0.53623559 0.95378015
0.59880501 0.53995417 0.82406467
0.34930453 0.46521202 0.56326058
0.34550242 0.22881734 0.94278130
0.59987092 0.46451642 0.69250036
0.59532700 0.22955872 0.81465646
0.59469714 0.66012596 0.74421008
0.36732552 0.59649933 0.51278088
0.11009016 0.58983951 0.21089087
0.33455711 0.17854649 0.54093458
0.08433984 0.17723526 0.21612570
0.36535571 0.58866063 0.04839384
0.14239366 0.59978931 0.76356347
0.33433360 0.17725201 0.04103388
0.08457967 0.17928817 0.71437798
0.86349445 0.59167679 0.53322540
0.61509564 0.59058455 0.21249649
0.83438533 0.17825624 0.54103835
0.58458001 0.17750996 0.21597271
0.86039471 0.59016601 0.04473776
0.59677236 0.59554467 0.74549806
0.83450678 0.17729592 0.04080505
0.58463129 0.17861144 0.71463618
0.01060751 0.59317311 0.15018282
0.93348895 0.17508763 0.60134360
0.18316991 0.17371664 0.15583565
0.26347830 0.59415543 0.10580346
0.05053924 0.61991597 0.72142309
0.93335880 0.17379764 0.10107781
0.18395320 0.17567782 0.65441024
0.93526202 0.62289240 0.51488726
0.51370510 0.59410512 0.15304227
0.43379924 0.17491269 0.60093636
0.68343300 0.17401185 0.15567994
0.76075790 0.59442242 0.10513351
0.43327551 0.17385436 0.10127219
0.68384852 0.17523771 0.65444721
0.43134721 0.75603163 0.66088265
0.44277060 0.68752791 0.64890212
0.78948930 0.67860013 0.71511925
0.30364928 0.68097899 0.37869711
0.54541681 0.68054279 0.87872759
0.13836053 0.66701005 0.56333376
0.42854790 0.79396640 0.66571276
0.57329188 0.68477629 0.48924223
position of ions in cartesian coordinates (Angst):
6.50781817 7.79106244 0.68460532
6.51090977 9.75711913 4.82172542
0.76097265 7.78686943 2.09420589
0.76253608 9.71579843 3.45224212
6.57406008 13.69439730 4.75200434
0.80720022 13.62858312 3.33145804
6.53200744 11.62666984 0.69730550
6.47842083 5.81604584 4.79249170
0.77063459 11.61971704 2.10192245
0.73038110 5.79846793 3.40305515
2.65409997 16.76509243 5.60184678
6.50981104 7.79837107 6.12246409
6.51825018 9.72879811 10.17306037
0.76406249 7.82704919 7.52098865
0.76740751 9.81338509 8.79659170
6.52126155 13.62765061 10.28145378
0.81008845 13.73712336 8.96350772
6.52053524 11.74664435 6.10359685
6.47887602 5.79786745 10.21601819
0.76549135 11.81910312 7.52231968
0.73326503 5.82744921 8.82999170
2.67504230 7.78575913 0.68345332
2.67765994 9.78321930 4.82080805
4.58981857 7.79549022 2.09546030
4.59637520 9.72552217 3.45285713
2.74213397 13.72895895 4.71043023
4.66748264 13.63607055 3.33302283
2.69786930 11.59812721 0.74008288
2.64604705 5.82251288 4.79063159
4.62940270 11.62525461 2.09513800
4.56226176 5.80459383 3.40285781
2.67407407 7.81257958 6.11323898
2.67801367 9.72529144 10.17992253
4.58868229 7.80719826 7.51487838
4.59587035 9.78041468 8.80660077
2.70218531 13.58080980 10.33636347
4.58870267 13.67498730 8.93060309
2.67675554 11.78205266 6.10420135
2.64761959 5.79507372 10.21716607
4.59687085 11.76443576 7.50480645
4.56205033 5.81385005 8.82864387
4.55722365 16.71848209 8.06519813
2.81485219 15.10706133 5.55713972
0.84363191 14.93839340 2.28547919
2.56374459 4.52190412 5.86224869
0.64630463 4.48869564 2.34221040
2.79975734 14.90853685 0.52445663
1.09117686 15.19038402 8.27493585
2.56203181 4.48911986 0.44469483
0.64814247 4.54068805 7.74189991
6.61704432 14.98492472 5.77870230
4.71353940 14.95726243 2.30287971
6.39397822 4.51455319 5.86337327
4.47969507 4.49565275 2.34055241
6.59329070 14.94666240 0.48483474
4.57312627 15.08288342 8.07915631
6.39490891 4.49023193 0.44221494
4.48008804 4.52354905 7.74469809
0.08128641 15.02282082 1.62757027
7.15341917 4.43430433 6.51691694
1.40364934 4.39958237 1.68883146
2.01906056 15.04769925 1.14661960
0.38728725 15.70011584 7.81824960
7.15242182 4.40163379 1.09540651
1.40965177 4.44925160 7.09201392
7.16700639 15.77549750 5.57996711
3.93657355 15.04642509 1.65855887
3.32424696 4.42987377 6.51250358
5.23721542 4.40705892 1.68714399
5.82976386 15.05446109 1.13935918
3.32023356 4.40307029 1.09751305
5.24039959 4.43810529 7.09241457
3.30545680 19.14740827 7.16215711
3.39299538 17.41246935 7.03232099
6.04993545 17.18636261 7.74993324
2.32689480 17.24661010 4.10403904
4.17958356 17.23556281 9.52299936
1.06027058 16.89282993 6.10499442
3.28400541 20.10815184 7.21450227
4.39319301 17.34278128 5.30204525
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102321E+04 (-0.1160356E+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 = 23598.99180917
-Hartree energ DENC = -37773.75668453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08580849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01317416
eigenvalues EBANDS = -533.10029343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.32116676 eV
energy without entropy = 2102.30799260 energy(sigma->0) = 2102.31677537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242313E+04 (-0.2153026E+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 = 23598.99180917
-Hartree energ DENC = -37773.75668453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08580849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03832866
eigenvalues EBANDS = -2775.36159930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.99164193 eV
energy without entropy = -139.95331328 energy(sigma->0) = -139.97886571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3252730E+03 (-0.3212868E+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 = 23598.99180917
-Hartree energ DENC = -37773.75668453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08580849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02538204
eigenvalues EBANDS = -3100.64758248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.26467849 eV
energy without entropy = -465.23929645 energy(sigma->0) = -465.25621781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1270699E+02 (-0.1266135E+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 = 23598.99180917
-Hartree energ DENC = -37773.75668453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08580849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02443179
eigenvalues EBANDS = -3113.35552111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.97166687 eV
energy without entropy = -477.94723508 energy(sigma->0) = -477.96352294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4726209E+00 (-0.4723712E+00)
number of electron 326.0000077 magnetization
augmentation part 12.2288468 magnetization
Broyden mixing:
rms(total) = 0.42914E+01 rms(broyden)= 0.42879E+01
rms(prec ) = 0.44843E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -37773.75668453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08580849
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02448134
eigenvalues EBANDS = -3113.82809249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.44428781 eV
energy without entropy = -478.41980647 energy(sigma->0) = -478.43612736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3002718E+02 (-0.1469482E+02)
number of electron 326.0000074 magnetization
augmentation part 9.3838657 magnetization
Broyden mixing:
rms(total) = 0.27108E+01 rms(broyden)= 0.27087E+01
rms(prec ) = 0.27654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38183.54449462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54227475
PAW double counting = 19918.18991262 -19249.30370852
entropy T*S EENTRO = 0.02498514
eigenvalues EBANDS = -2694.19976401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.41711125 eV
energy without entropy = -448.44209639 energy(sigma->0) = -448.42543963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2182273E+01 (-0.2501630E+01)
number of electron 326.0000084 magnetization
augmentation part 9.1303253 magnetization
Broyden mixing:
rms(total) = 0.13342E+01 rms(broyden)= 0.13321E+01
rms(prec ) = 0.14008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
1.2128 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38228.98312662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39840694
PAW double counting = 26865.65632096 -26196.66087814
entropy T*S EENTRO = -0.00919406
eigenvalues EBANDS = -2650.51005063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23483817 eV
energy without entropy = -446.22564411 energy(sigma->0) = -446.23177349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1662357E+01 (-0.3859579E+01)
number of electron 326.0000075 magnetization
augmentation part 8.9600054 magnetization
Broyden mixing:
rms(total) = 0.98083E+00 rms(broyden)= 0.97773E+00
rms(prec ) = 0.10526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
1.2877 1.2877 0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38239.00284023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20302034
PAW double counting = 30934.14992539 -30264.92534106
entropy T*S EENTRO = 0.01245759
eigenvalues EBANDS = -2645.20810034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.89719494 eV
energy without entropy = -447.90965253 energy(sigma->0) = -447.90134747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2029143E+01 (-0.2495438E+00)
number of electron 326.0000070 magnetization
augmentation part 9.0607247 magnetization
Broyden mixing:
rms(total) = 0.62641E+00 rms(broyden)= 0.62590E+00
rms(prec ) = 0.68659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
1.9526 1.0815 1.0815 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38251.11711060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35061481
PAW double counting = 32928.15668053 -32258.64861750
entropy T*S EENTRO = 0.01901541
eigenvalues EBANDS = -2632.50231757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86805155 eV
energy without entropy = -445.88706696 energy(sigma->0) = -445.87439002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1143672E+01 (-0.2224311E+01)
number of electron 326.0000081 magnetization
augmentation part 9.5296520 magnetization
Broyden mixing:
rms(total) = 0.88662E+00 rms(broyden)= 0.88091E+00
rms(prec ) = 0.99629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.3529 0.9919 0.9919 0.5737 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38277.74366855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14706639
PAW double counting = 34190.49115397 -33520.78019553
entropy T*S EENTRO = -0.02205349
eigenvalues EBANDS = -2608.97770970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.01172353 eV
energy without entropy = -446.98967004 energy(sigma->0) = -447.00437237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1611888E+01 (-0.1384421E+00)
number of electron 326.0000075 magnetization
augmentation part 9.2681885 magnetization
Broyden mixing:
rms(total) = 0.17865E+00 rms(broyden)= 0.17300E+00
rms(prec ) = 0.18097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.3426 1.0319 1.0319 0.5721 0.5145 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38292.18802716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48565993
PAW double counting = 35057.31375282 -34387.86642574
entropy T*S EENTRO = -0.05353872
eigenvalues EBANDS = -2593.96494049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39983599 eV
energy without entropy = -445.34629726 energy(sigma->0) = -445.38198975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1137850E+00 (-0.7189856E-01)
number of electron 326.0000078 magnetization
augmentation part 9.3114963 magnetization
Broyden mixing:
rms(total) = 0.33880E+00 rms(broyden)= 0.33832E+00
rms(prec ) = 0.38285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.2975 1.0535 1.0535 0.7743 0.7743 0.4928 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38293.42783208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56683792
PAW double counting = 35040.13939334 -34370.70294930
entropy T*S EENTRO = -0.06625290
eigenvalues EBANDS = -2592.89650132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51362096 eV
energy without entropy = -445.44736806 energy(sigma->0) = -445.49153666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.1235161E-01 (-0.1412018E+00)
number of electron 326.0000073 magnetization
augmentation part 9.1245824 magnetization
Broyden mixing:
rms(total) = 0.25687E+00 rms(broyden)= 0.25259E+00
rms(prec ) = 0.28898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.3306 1.6510 0.7724 0.7724 0.9587 0.9587 0.6137 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38292.65952097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69563583
PAW double counting = 35002.71896484 -34333.26374660
entropy T*S EENTRO = -0.02303775
eigenvalues EBANDS = -2593.86795130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52597257 eV
energy without entropy = -445.50293481 energy(sigma->0) = -445.51829332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.5011000E-01 (-0.3472824E-01)
number of electron 326.0000077 magnetization
augmentation part 9.2485230 magnetization
Broyden mixing:
rms(total) = 0.13932E+00 rms(broyden)= 0.13709E+00
rms(prec ) = 0.15600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.5846 2.5846 0.9263 0.9263 0.7223 0.7223 0.6211 0.6211 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38295.75759338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75444167
PAW double counting = 34881.07657983 -34211.54106649
entropy T*S EENTRO = -0.06471232
eigenvalues EBANDS = -2590.81719526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47586256 eV
energy without entropy = -445.41115024 energy(sigma->0) = -445.45429179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1318189E-01 (-0.2748439E-02)
number of electron 326.0000077 magnetization
augmentation part 9.2650743 magnetization
Broyden mixing:
rms(total) = 0.18219E+00 rms(broyden)= 0.18197E+00
rms(prec ) = 0.20808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.6281 2.6281 0.9489 0.9489 0.6690 0.6690 0.7847 0.7847 0.5665 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38297.52509174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86743825
PAW double counting = 34756.90794862 -34087.32979939
entropy T*S EENTRO = -0.06804387
eigenvalues EBANDS = -2589.21517970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48904445 eV
energy without entropy = -445.42100058 energy(sigma->0) = -445.46636316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.1826491E-01 (-0.5254163E-02)
number of electron 326.0000075 magnetization
augmentation part 9.1886308 magnetization
Broyden mixing:
rms(total) = 0.52314E-01 rms(broyden)= 0.48711E-01
rms(prec ) = 0.55869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.7967 2.4504 1.0170 1.0170 0.6903 0.6903 0.8618 0.7385 0.7385 0.5116
0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38297.64531424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93182767
PAW double counting = 34770.33580872 -34100.78031178
entropy T*S EENTRO = -0.04061539
eigenvalues EBANDS = -2589.14585789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47077954 eV
energy without entropy = -445.43016415 energy(sigma->0) = -445.45724108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8469372E-02 (-0.7611418E-03)
number of electron 326.0000074 magnetization
augmentation part 9.1798864 magnetization
Broyden mixing:
rms(total) = 0.74186E-01 rms(broyden)= 0.73971E-01
rms(prec ) = 0.83994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
2.7959 2.3533 1.3114 1.0300 0.8323 0.8323 0.6115 0.6115 0.6890 0.6890
0.5752 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.10947812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96781696
PAW double counting = 34778.81829828 -34109.27071780
entropy T*S EENTRO = -0.03696473
eigenvalues EBANDS = -2588.72188688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47924891 eV
energy without entropy = -445.44228419 energy(sigma->0) = -445.46692734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1512415E-02 (-0.1067013E-03)
number of electron 326.0000075 magnetization
augmentation part 9.1834939 magnetization
Broyden mixing:
rms(total) = 0.55461E-01 rms(broyden)= 0.55456E-01
rms(prec ) = 0.62969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
2.4545 2.2449 2.1037 0.9783 0.9783 0.8790 0.8790 0.6568 0.6568 0.6584
0.6584 0.5018 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.42611928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98437023
PAW double counting = 34784.33805375 -34114.79565471
entropy T*S EENTRO = -0.04063360
eigenvalues EBANDS = -2588.41143626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47773650 eV
energy without entropy = -445.43710290 energy(sigma->0) = -445.46419196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4068207E-03 (-0.2305668E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2031144 magnetization
Broyden mixing:
rms(total) = 0.78384E-02 rms(broyden)= 0.59841E-02
rms(prec ) = 0.78874E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.9070 2.4994 1.5390 1.5390 0.9654 0.9654 0.9871 0.9871 0.6568 0.6568
0.6483 0.6483 0.5400 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.42121091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97097674
PAW double counting = 34764.12492208 -34094.57949458
entropy T*S EENTRO = -0.05033611
eigenvalues EBANDS = -2588.39587027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47732968 eV
energy without entropy = -445.42699357 energy(sigma->0) = -445.46055097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2568373E-02 (-0.1146010E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2073992 magnetization
Broyden mixing:
rms(total) = 0.11999E-01 rms(broyden)= 0.11889E-01
rms(prec ) = 0.13900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
3.2711 2.4413 2.4413 0.9691 0.9691 0.6608 0.6608 1.0266 1.0266 0.9044
0.9044 0.6422 0.6422 0.5370 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.40353912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97184584
PAW double counting = 34739.79823238 -34070.24968371
entropy T*S EENTRO = -0.05162692
eigenvalues EBANDS = -2588.41880991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47989805 eV
energy without entropy = -445.42827113 energy(sigma->0) = -445.46268908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1572077E-02 (-0.3150751E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2117014 magnetization
Broyden mixing:
rms(total) = 0.21993E-01 rms(broyden)= 0.21960E-01
rms(prec ) = 0.25118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
3.2384 2.4152 2.4152 0.9829 0.9829 0.9778 0.9778 0.9367 0.9367 0.6601
0.6601 0.3657 0.6213 0.6213 0.6508 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.35750071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97208525
PAW double counting = 34736.54749692 -34066.99835641
entropy T*S EENTRO = -0.05311201
eigenvalues EBANDS = -2588.46576655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48147013 eV
energy without entropy = -445.42835812 energy(sigma->0) = -445.46376612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.5544327E-04 (-0.6048651E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2087839 magnetization
Broyden mixing:
rms(total) = 0.12746E-01 rms(broyden)= 0.12730E-01
rms(prec ) = 0.14569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
3.3783 2.4225 2.4225 1.5121 1.5121 1.0507 1.0507 0.6587 0.6587 0.9224
0.9224 0.8579 0.8579 0.6471 0.6471 0.5365 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.32823062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97454896
PAW double counting = 34741.43154738 -34071.88236983
entropy T*S EENTRO = -0.05160860
eigenvalues EBANDS = -2588.49898535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48141468 eV
energy without entropy = -445.42980608 energy(sigma->0) = -445.46421182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1275737E-02 (-0.3029476E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2044641 magnetization
Broyden mixing:
rms(total) = 0.22977E-02 rms(broyden)= 0.20041E-02
rms(prec ) = 0.23324E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
4.5651 2.8531 2.5750 1.5530 1.5530 0.9951 0.9951 0.6590 0.6590 0.9130
0.9130 0.8269 0.8269 0.3657 0.7369 0.6391 0.6391 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.19653834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98074580
PAW double counting = 34758.85635450 -34089.30701308
entropy T*S EENTRO = -0.04981701
eigenvalues EBANDS = -2588.64010567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48269042 eV
energy without entropy = -445.43287341 energy(sigma->0) = -445.46608475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3954488E-03 (-0.1047317E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2028839 magnetization
Broyden mixing:
rms(total) = 0.31691E-02 rms(broyden)= 0.31283E-02
rms(prec ) = 0.34017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
5.2849 2.7893 2.4709 1.9115 0.9955 0.9955 1.0771 1.0771 0.9106 0.9106
0.6589 0.6589 0.8184 0.8184 0.3657 0.7342 0.6434 0.6434 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.12836473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98159722
PAW double counting = 34760.89661311 -34091.34853971
entropy T*S EENTRO = -0.04928582
eigenvalues EBANDS = -2588.70878930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48308587 eV
energy without entropy = -445.43380005 energy(sigma->0) = -445.46665726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8078483E-04 (-0.2149626E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2032706 magnetization
Broyden mixing:
rms(total) = 0.23365E-02 rms(broyden)= 0.23353E-02
rms(prec ) = 0.25614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
5.8231 2.8969 2.3869 2.0219 1.1622 1.1622 0.9444 0.9444 0.6592 0.6592
0.9935 0.9935 0.8669 0.8669 0.8445 0.8445 0.3657 0.5369 0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.06517088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97908147
PAW double counting = 34756.43316624 -34086.88456739
entropy T*S EENTRO = -0.04935758
eigenvalues EBANDS = -2588.77000188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48316665 eV
energy without entropy = -445.43380907 energy(sigma->0) = -445.46671413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6691136E-04 (-0.8207113E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2032178 magnetization
Broyden mixing:
rms(total) = 0.25048E-02 rms(broyden)= 0.25039E-02
rms(prec ) = 0.28115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
6.5895 2.8597 2.4228 1.7846 1.7846 1.2260 1.2260 0.9912 0.9912 1.0957
0.6590 0.6590 0.9060 0.9060 0.8283 0.8283 0.3657 0.7733 0.5369 0.6425
0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38298.00705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97805105
PAW double counting = 34754.32924938 -34084.78071866
entropy T*S EENTRO = -0.04926652
eigenvalues EBANDS = -2588.82718189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48323357 eV
energy without entropy = -445.43396705 energy(sigma->0) = -445.46681139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5619773E-04 (-0.1524340E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2047136 magnetization
Broyden mixing:
rms(total) = 0.20817E-02 rms(broyden)= 0.20460E-02
rms(prec ) = 0.23569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
7.2223 2.9214 2.4250 2.4250 1.1965 1.1965 1.4439 1.4439 0.9687 0.9687
0.6590 0.6590 0.9305 0.9305 0.8203 0.8203 0.3657 0.9031 0.7722 0.5369
0.6436 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38297.94980301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97693941
PAW double counting = 34751.80111154 -34082.25231169
entropy T*S EENTRO = -0.04998161
eigenvalues EBANDS = -2588.88292778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48328976 eV
energy without entropy = -445.43330815 energy(sigma->0) = -445.46662922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3484213E-04 (-0.6215782E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2046085 magnetization
Broyden mixing:
rms(total) = 0.15903E-02 rms(broyden)= 0.15901E-02
rms(prec ) = 0.18076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
7.5141 3.0515 2.4266 2.4266 1.2800 1.2800 1.2818 1.2818 1.0085 1.0085
1.1189 0.6590 0.6590 0.9932 0.9932 0.8181 0.8181 0.3657 0.7803 0.7803
0.5369 0.6436 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38297.88655086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97612869
PAW double counting = 34751.57884307 -34082.02985332
entropy T*S EENTRO = -0.04987981
eigenvalues EBANDS = -2588.94569574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48332460 eV
energy without entropy = -445.43344479 energy(sigma->0) = -445.46669800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7052149E-05 (-0.1491233E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2046085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23598.99180917
-Hartree energ DENC = -38297.86082625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97594797
PAW double counting = 34752.19205784 -34082.64316400
entropy T*S EENTRO = -0.04965682
eigenvalues EBANDS = -2588.97137375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48333166 eV
energy without entropy = -445.43367483 energy(sigma->0) = -445.46677938
--------------------------------------------------------------------------------------------------------
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 -89.7704 2 -89.7928 3 -89.7654 4 -89.7646 5 -89.9470
6 -89.9486 7 -89.6326 8 -90.1118 9 -89.6308 10 -90.1017
11 -90.2900 12 -89.7342 13 -89.7658 14 -89.7475 15 -89.8142
16 -89.8630 17 -89.8099 18 -89.7560 19 -90.1058 20 -89.7545
21 -90.1141 22 -89.7620 23 -89.8210 24 -89.7707 25 -89.7662
26 -89.9749 27 -89.9349 28 -89.6008 29 -90.1165 30 -89.6206
31 -90.1050 32 -89.7500 33 -89.7686 34 -89.7456 35 -89.8176
36 -89.8141 37 -89.9951 38 -89.7713 39 -90.0988 40 -89.7879
41 -90.1136 42 -90.4498 43 -76.3160 44 -76.6759 45 -76.8997
46 -76.8961 47 -76.6533 48 -76.4247 49 -76.8955 50 -76.8979
51 -76.4613 52 -76.6731 53 -76.8888 54 -76.8976 55 -76.6756
56 -76.5776 57 -76.9012 58 -76.8916 59 -39.8668 60 -40.2036
61 -40.2310 62 -39.8747 63 -40.1658 64 -40.2360 65 -40.2047
66 -40.1691 67 -39.8061 68 -40.2145 69 -40.2322 70 -39.8426
71 -40.2319 72 -40.1993 73 -38.2462 74 -68.9233 75 -80.7639
76 -79.8714 77 -80.5788 78 -79.9762 79 -78.2090 80 -79.8902
E-fermi : -0.7991 XC(G=0): -5.5303 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.6009 2.00000
3 -24.4583 2.00000
4 -23.7601 2.00000
5 -23.3152 2.00000
6 -22.5441 2.00000
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23 -15.4687 2.00000
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34 -10.2126 2.00000
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133 -3.3816 2.00000
134 -3.3574 2.00000
135 -3.2881 2.00000
136 -3.1093 2.00000
137 -3.0715 2.00000
138 -2.5652 2.00000
139 -2.5418 2.00000
140 -2.4986 2.00000
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142 -2.3713 2.00000
143 -2.3663 2.00000
144 -2.2748 2.00000
145 -2.2526 2.00000
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148 -2.2052 2.00000
149 -2.1597 2.00000
150 -2.1565 2.00000
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152 -2.0809 2.00000
153 -1.9817 2.00000
154 -1.9532 2.00000
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156 -1.8665 2.00000
157 -1.7095 2.00000
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160 -1.3634 2.00049
161 -1.0753 2.06492
162 -0.8734 1.58303
163 -0.7631 0.70011
164 -0.5583 -0.07078
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166 0.7140 -0.00000
167 0.7182 -0.00000
168 0.7849 -0.00000
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170 0.7987 -0.00000
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173 1.0360 -0.00000
174 1.0746 -0.00000
175 1.1295 -0.00000
176 1.2860 -0.00000
177 1.3012 -0.00000
178 1.4501 -0.00000
179 1.6568 -0.00000
180 1.6736 -0.00000
181 1.7884 -0.00000
182 1.7950 -0.00000
183 2.1490 -0.00000
184 2.1627 -0.00000
185 2.2221 -0.00000
186 2.3030 -0.00000
187 2.3379 -0.00000
188 2.3701 -0.00000
189 2.4826 -0.00000
190 2.5274 -0.00000
191 2.5458 -0.00000
192 2.5685 -0.00000
193 2.5979 -0.00000
194 2.6472 -0.00000
195 2.6629 -0.00000
196 2.8931 -0.00000
197 2.8991 -0.00000
198 2.9543 -0.00000
199 3.0663 -0.00000
200 3.2081 -0.00000
201 3.2457 -0.00000
202 3.2677 -0.00000
203 3.2740 -0.00000
204 3.3048 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1179 2.00000
2 -24.6002 2.00000
3 -24.4587 2.00000
4 -23.7592 2.00000
5 -23.3146 2.00000
6 -22.5431 2.00000
7 -21.4771 2.00000
8 -21.4755 2.00000
9 -21.4433 2.00000
10 -21.4425 2.00000
11 -21.3309 2.00000
12 -21.3128 2.00000
13 -20.7856 2.00000
14 -20.7847 2.00000
15 -20.7608 2.00000
16 -20.7465 2.00000
17 -20.7438 2.00000
18 -20.7001 2.00000
19 -20.6158 2.00000
20 -20.5045 2.00000
21 -20.4896 2.00000
22 -20.3459 2.00000
23 -15.4678 2.00000
24 -11.7484 2.00000
25 -11.7423 2.00000
26 -11.1193 2.00000
27 -11.0993 2.00000
28 -10.8860 2.00000
29 -10.8560 2.00000
30 -10.7438 2.00000
31 -10.7307 2.00000
32 -10.6405 2.00000
33 -10.5343 2.00000
34 -10.4461 2.00000
35 -10.4197 2.00000
36 -10.2570 2.00000
37 -10.2142 2.00000
38 -10.1982 2.00000
39 -10.1526 2.00000
40 -9.6486 2.00000
41 -9.6187 2.00000
42 -9.5812 2.00000
43 -9.4934 2.00000
44 -9.4697 2.00000
45 -9.3435 2.00000
46 -9.3168 2.00000
47 -9.3112 2.00000
48 -9.2341 2.00000
49 -9.1724 2.00000
50 -8.6111 2.00000
51 -8.5806 2.00000
52 -8.5407 2.00000
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55 -8.2827 2.00000
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66 -7.0547 2.00000
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70 -6.6098 2.00000
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144 -2.7952 2.00000
145 -2.5732 2.00000
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148 -2.3651 2.00000
149 -2.2961 2.00000
150 -2.2482 2.00000
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152 -2.1378 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4579 2.00000
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5 -23.3148 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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 29749.25073-35436.07793 29285.75327 77.78576 46.92344 83.03978
Hartree 34136.67397-29081.16672 33242.18492 28.12901 54.78128 64.71079
E(xc) -1328.13355 -1329.89601 -1327.74011 0.22203 -0.05694 -0.04490
Local -68139.22085 60250.80629-66756.70599 -109.05047 -107.08066 -152.90175
n-local 893.10060 907.09945 909.69372 -0.92514 -0.22786 2.33959
augment -23.28526 -20.41665 -23.83921 -0.03705 0.13280 1.02033
Kinetic 4561.36520 4547.16528 4509.88932 2.21707 4.74996 1.30339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6925047 -17.9296408 -16.2074239 -1.6587981 -0.7779767 -0.5327652
in kB -4.3363064 -13.6580329 -12.3461217 -1.2636014 -0.5926294 -0.4058377
external PRESSURE = -10.1134870 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.858E+00 -.471E+01 -.826E-07 0.193E-03 0.495E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.870E+00 0.465E+01 -.869E-05 0.414E-03 0.497E-05
-.286E+02 -.127E+03 0.337E+02 0.329E+02 0.134E+03 -.350E+02 -.439E+01 -.657E+01 0.139E+01 0.977E-04 -.664E-03 -.935E-04
0.368E+02 -.817E+02 0.300E+02 -.419E+02 0.826E+02 -.344E+02 0.509E+01 -.849E+00 0.433E+01 -.300E-04 -.526E-03 0.632E-04
-.414E+02 0.110E+03 -.308E+02 0.467E+02 -.111E+03 0.355E+02 -.529E+01 0.878E+00 -.467E+01 -.300E-04 0.409E-03 -.624E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.857E+00 0.471E+01 -.771E-06 0.185E-03 -.701E-05
0.345E+02 -.854E+02 -.318E+02 -.395E+02 0.864E+02 0.362E+02 0.504E+01 -.974E+00 -.444E+01 0.308E-04 -.566E-03 0.151E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.839E+00 -.471E+01 -.249E-05 0.190E-03 0.436E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.828E+00 0.466E+01 -.326E-04 0.417E-03 0.214E-04
0.477E+01 -.470E+02 -.463E+01 -.461E+01 0.392E+02 0.422E+01 -.159E+00 0.767E+01 0.412E+00 -.105E-03 0.794E-03 0.848E-04
0.658E+02 -.570E+03 -.102E+03 -.730E+02 0.584E+03 0.105E+03 0.695E+01 -.136E+02 -.252E+01 -.120E-02 -.126E-02 0.367E-03
-.228E+03 -.796E+03 -.726E+02 0.271E+03 0.812E+03 0.625E+02 -.433E+02 -.160E+02 0.101E+02 0.139E-02 -.317E-02 0.642E-03
0.859E+02 -.819E+03 0.361E+03 -.950E+02 0.834E+03 -.404E+03 0.899E+01 -.148E+02 0.426E+02 -.776E-03 -.279E-02 -.129E-02
0.429E+02 -.801E+03 -.332E+03 -.549E+02 0.818E+03 0.375E+03 0.122E+02 -.170E+02 -.433E+02 0.226E-03 -.265E-02 0.187E-02
0.213E+03 -.744E+03 -.104E+02 -.246E+03 0.751E+03 0.219E+02 0.333E+02 -.711E+01 -.116E+02 -.115E-02 -.349E-02 -.133E-02
0.222E+02 -.808E+03 -.389E+02 -.233E+02 0.858E+03 0.416E+02 0.109E+01 -.495E+02 -.265E+01 -.259E-03 0.198E-02 0.207E-03
-.236E+03 -.787E+03 0.245E+03 0.260E+03 0.797E+03 -.253E+03 -.242E+02 -.104E+02 0.810E+01 0.148E-03 -.295E-02 -.413E-02
-----------------------------------------------------------------------------------------------
-.614E+02 0.607E+02 0.271E+02 0.568E-13 -.352E-11 -.284E-13 0.615E+02 -.607E+02 -.271E+02 -.269E-02 -.451E-01 -.369E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50782 7.79106 0.68461 -0.001023 0.008768 0.009426
6.51091 9.75712 4.82173 0.007383 -0.007070 0.015684
0.76097 7.78687 2.09421 -0.006228 0.005926 -0.000628
0.76254 9.71580 3.45224 -0.009790 -0.011166 -0.014313
6.57406 13.69440 4.75200 0.012728 -0.034283 -0.062266
0.80720 13.62858 3.33146 0.035626 -0.012993 0.013537
6.53201 11.62667 0.69731 -0.009218 0.002061 -0.012815
6.47842 5.81605 4.79249 0.000807 0.002595 -0.001541
0.77063 11.61972 2.10192 0.018665 -0.000083 -0.002510
0.73038 5.79847 3.40306 -0.002725 0.010949 -0.001206
2.65410 16.76509 5.60185 0.151869 0.067499 -0.024970
6.50981 7.79837 6.12246 -0.000887 -0.002893 -0.004839
6.51825 9.72880 10.17306 -0.004012 -0.018899 -0.000084
0.76406 7.82705 7.52099 -0.004772 -0.022174 -0.011166
0.76741 9.81339 8.79659 0.008634 -0.045508 0.026879
6.52126 13.62765 10.28145 0.055630 0.010540 -0.009389
0.81009 13.73712 8.96351 -0.096010 -0.468390 0.153540
6.52054 11.74664 6.10360 -0.001269 -0.002632 0.020874
6.47888 5.79787 10.21602 0.001063 0.020395 0.003320
0.76549 11.81910 7.52232 0.009090 -0.048656 0.007221
0.73327 5.82745 8.82999 -0.001590 0.001839 0.011100
2.67504 7.78576 0.68345 0.006634 0.011194 0.009039
2.67766 9.78322 4.82081 0.007300 0.028207 0.002323
4.58982 7.79549 2.09546 0.009230 -0.005511 -0.012416
4.59638 9.72552 3.45286 0.022372 -0.019736 -0.013237
2.74213 13.72896 4.71043 -0.009233 -0.263059 -0.161933
4.66748 13.63607 3.33302 -0.039614 -0.014460 0.053017
2.69787 11.59813 0.74008 0.027459 -0.007742 -0.025563
2.64605 5.82251 4.79063 0.003526 -0.006191 -0.009673
4.62940 11.62525 2.09514 0.014730 0.028486 0.051014
4.56226 5.80459 3.40286 0.006737 0.012581 0.000660
2.67407 7.81258 6.11324 0.007130 -0.011574 0.013177
2.67801 9.72529 10.17992 0.016532 -0.011378 0.002483
4.58868 7.80720 7.51488 0.011360 0.001464 0.007867
4.59587 9.78041 8.80660 0.003923 -0.006575 0.012819
2.70219 13.58081 10.33636 0.035456 0.011350 -0.009596
4.58870 13.67499 8.93060 0.046349 0.015584 0.022755
2.67676 11.78205 6.10420 0.009744 0.066303 -0.025886
2.64762 5.79507 10.21717 0.003890 0.004782 0.003693
4.59687 11.76444 7.50481 -0.004644 0.022722 0.015093
4.56205 5.81385 8.82864 0.006138 0.003772 0.003915
4.55722 16.71848 8.06520 -0.144514 -0.002564 0.063312
2.81485 15.10706 5.55714 0.078188 0.272962 0.127413
0.84363 14.93839 2.28548 0.011664 -0.018936 -0.002580
2.56374 4.52190 5.86225 -0.003416 0.002703 0.015751
0.64630 4.48870 2.34221 0.000889 0.003950 -0.003130
2.79976 14.90854 0.52446 0.016955 -0.000138 0.024389
1.09118 15.19038 8.27494 -0.298601 0.433351 -0.283127
2.56203 4.48912 0.44469 -0.000585 -0.007779 0.004484
0.64814 4.54069 7.74190 -0.001329 0.001962 -0.008113
6.61704 14.98492 5.77870 0.103053 0.078482 0.040255
4.71354 14.95726 2.30288 0.033870 -0.001120 -0.015345
6.39398 4.51455 5.86337 0.000665 -0.000870 0.006606
4.47970 4.49565 2.34055 -0.001050 0.008385 -0.003479
6.59329 14.94666 0.48483 0.017171 0.009556 -0.003478
4.57313 15.08288 8.07916 -0.005712 0.008387 0.008206
6.39491 4.49023 0.44221 0.004037 0.007058 0.000385
4.48009 4.52355 7.74470 0.000762 0.001443 -0.003455
0.08129 15.02282 1.62757 -0.040452 0.030525 -0.021666
7.15342 4.43430 6.51692 0.001261 -0.003615 -0.000557
1.40365 4.39958 1.68883 0.002143 0.000091 0.004356
2.01906 15.04770 1.14662 -0.013302 0.015276 0.035231
0.38729 15.70012 7.81825 0.264907 -0.005252 0.008011
7.15242 4.40163 1.09541 -0.000494 -0.002586 -0.002213
1.40965 4.44925 7.09201 0.000930 0.005745 0.002623
7.16701 15.77550 5.57997 -0.034057 0.031977 0.046864
3.93657 15.04643 1.65856 -0.008004 0.016335 -0.008579
3.32425 4.42987 6.51250 0.001743 0.008733 0.000943
5.23722 4.40706 1.68714 -0.001838 -0.001690 0.006371
5.82976 15.05446 1.13936 0.001613 0.015733 0.009308
3.32023 4.40307 1.09751 -0.001307 -0.004746 -0.001533
5.24040 4.43811 7.09241 0.002044 -0.004670 0.003388
3.30546 19.14741 7.16216 -0.007232 -0.129386 0.005777
3.39300 17.41247 7.03232 -0.231976 0.278569 0.131875
6.04994 17.18636 7.74993 0.024563 0.006520 0.040976
2.32689 17.24661 4.10404 -0.109049 0.138375 -0.193970
4.17958 17.23556 9.52300 0.105954 -0.050194 0.257221
1.06027 16.89283 6.10499 0.195131 -0.053089 -0.086968
3.28401 20.10815 7.21450 -0.018372 0.155979 0.020529
4.39319 17.34278 5.30205 -0.295247 -0.561506 -0.281483
-----------------------------------------------------------------------------------
total drift: 0.067759 0.002145 0.027712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4833316571 eV
energy without entropy= -445.4336748327 energy(sigma->0) = -445.46677938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.928 0.061 1.713
3 0.724 0.924 0.057 1.705
4 0.723 0.933 0.062 1.719
5 0.707 0.920 0.165 1.793
6 0.712 0.919 0.153 1.784
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.896 0.465 1.958
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.711 0.925 0.152 1.788
17 0.707 0.934 0.175 1.816
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.728 0.913 0.055 1.695
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.718
26 0.704 0.919 0.181 1.804
27 0.713 0.916 0.152 1.782
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.934 0.153 1.798
37 0.703 0.919 0.169 1.791
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.056 1.698
41 0.706 0.915 0.148 1.769
42 0.629 0.958 0.491 2.078
43 1.237 2.973 0.005 4.215
44 1.248 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.248 2.942 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.188
58 1.247 2.932 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 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.144
74 1.029 2.026 0.007 3.062
75 1.474 3.750 0.006 5.230
76 1.474 3.754 0.006 5.233
77 1.475 3.749 0.006 5.230
78 1.470 3.749 0.004 5.224
79 1.471 3.748 0.007 5.226
80 1.489 3.657 0.003 5.149
--------------------------------------------------
tot 61.83 110.36 5.03 177.23
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 794.123
User time (sec): 792.463
System time (sec): 1.660
Elapsed time (sec): 794.149
Maximum memory used (kb): 1573920.
Average memory used (kb): N/A
Minor page faults: 181094
Major page faults: 0
Voluntary context switches: 8517