iterations/neb0_image07_iter64_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 22:30:37
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 2.36 4 2.36 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 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 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 2.35 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 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.104 0.543 0.827- 48 1.65 36 2.34 16 2.35 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- 38 2.38 18 2.38 15 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 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
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 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.63 27 2.37 6 2.38 38 2.40
27 0.609 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.352 0.458 0.068- 36 2.34 33 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 0.194- 25 2.34 27 2.36 7 2.36 28 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 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 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 0.692- 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 0.596 0.660 0.745- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.368 0.596 0.514- 26 1.63 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 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 0.143 0.601 0.765- 63 0.97 17 1.65
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 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 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 0.264 0.594 0.106- 47 1.01
63 0.054 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.937 0.623 0.516- 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 0.432 0.755 0.660- 79 0.97
74 0.444 0.687 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.379- 11 1.61
77 0.546 0.680 0.879- 42 1.59
78 0.138 0.667 0.565- 11 1.67
79 0.430 0.794 0.665- 73 0.97
80 0.570 0.686 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)
0.849225800 0.307549860 0.063074930
0.849659980 0.385242260 0.444873910
0.099294790 0.307402010 0.193123270
0.099606580 0.383588900 0.318311080
0.857859140 0.540810680 0.438109210
0.104521630 0.538182140 0.307468910
0.852011800 0.458994150 0.064868800
0.845395390 0.229659400 0.442245580
0.100561780 0.458930250 0.194227840
0.095290170 0.228924270 0.313973870
0.344995250 0.661718550 0.517102970
0.849455310 0.307909700 0.564877060
0.850440300 0.384130620 0.938912700
0.099661370 0.309053950 0.694129390
0.100211560 0.387595210 0.811645740
0.850421610 0.537892840 0.948899430
0.104483950 0.542576060 0.827168410
0.850996820 0.463891760 0.562918170
0.845436550 0.228901320 0.942659090
0.100073470 0.466795370 0.693579320
0.095669400 0.230066320 0.814788470
0.349033590 0.307437470 0.062953090
0.349285650 0.386395140 0.445101530
0.598893260 0.307730230 0.193204580
0.599546100 0.383973790 0.318505100
0.357719030 0.541837550 0.433756600
0.609463910 0.538443000 0.307434090
0.351756700 0.458134840 0.068078930
0.345294330 0.229848440 0.442076580
0.603539130 0.459130550 0.193608560
0.595347860 0.229168910 0.313989360
0.348925910 0.308495480 0.563999940
0.349527480 0.384051480 0.939552350
0.598788960 0.308253770 0.693525070
0.599565170 0.386231160 0.812399620
0.351517200 0.536231360 0.953365320
0.598218910 0.539684820 0.824370350
0.349378300 0.465141360 0.563072420
0.345505330 0.228852970 0.942796910
0.599835370 0.464504240 0.692175330
0.595327620 0.229568530 0.814637780
0.596125930 0.659980480 0.744603670
0.367840190 0.596266820 0.514317400
0.110705200 0.589834980 0.210785660
0.334585280 0.178426330 0.540825010
0.084288860 0.177190850 0.216097600
0.365074200 0.588656610 0.047759460
0.142930960 0.600983770 0.765445210
0.334330760 0.177265790 0.041017840
0.084553850 0.179251900 0.714346740
0.863153350 0.591828740 0.533333780
0.615083730 0.590732370 0.212456430
0.834343280 0.178247590 0.541011670
0.584549720 0.177488130 0.215942410
0.860585260 0.590009830 0.044605320
0.596998130 0.595287890 0.745312090
0.834450130 0.177281910 0.040836870
0.584571840 0.178616470 0.714615760
0.010925870 0.593118770 0.150197660
0.933455840 0.175103960 0.601321620
0.183149240 0.173716180 0.155802730
0.263542600 0.594078690 0.105671790
0.053890620 0.620010040 0.719910570
0.933366530 0.173814090 0.101082710
0.183940950 0.175659260 0.654378090
0.936782220 0.622588380 0.515986510
0.513529360 0.594118790 0.152986070
0.433746400 0.174853660 0.600928450
0.683453400 0.174031550 0.155662730
0.760914430 0.594379360 0.105041700
0.433277120 0.173877190 0.101267190
0.683806980 0.175263550 0.654425610
0.432219320 0.755231910 0.660479180
0.443529620 0.687498070 0.648864250
0.790759430 0.678869700 0.715044940
0.301696270 0.680727240 0.378647070
0.545591970 0.680497860 0.879005140
0.138438460 0.667024800 0.564690240
0.429750320 0.793549000 0.664627280
0.570362600 0.686141060 0.489355180
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)
0.84922580 0.30754986 0.06307493
0.84965998 0.38524226 0.44487391
0.09929479 0.30740201 0.19312327
0.09960658 0.38358890 0.31831108
0.85785914 0.54081068 0.43810921
0.10452163 0.53818214 0.30746891
0.85201180 0.45899415 0.06486880
0.84539539 0.22965940 0.44224558
0.10056178 0.45893025 0.19422784
0.09529017 0.22892427 0.31397387
0.34499525 0.66171855 0.51710297
0.84945531 0.30790970 0.56487706
0.85044030 0.38413062 0.93891270
0.09966137 0.30905395 0.69412939
0.10021156 0.38759521 0.81164574
0.85042161 0.53789284 0.94889943
0.10448395 0.54257606 0.82716841
0.85099682 0.46389176 0.56291817
0.84543655 0.22890132 0.94265909
0.10007347 0.46679537 0.69357932
0.09566940 0.23006632 0.81478847
0.34903359 0.30743747 0.06295309
0.34928565 0.38639514 0.44510153
0.59889326 0.30773023 0.19320458
0.59954610 0.38397379 0.31850510
0.35771903 0.54183755 0.43375660
0.60946391 0.53844300 0.30743409
0.35175670 0.45813484 0.06807893
0.34529433 0.22984844 0.44207658
0.60353913 0.45913055 0.19360856
0.59534786 0.22916891 0.31398936
0.34892591 0.30849548 0.56399994
0.34952748 0.38405148 0.93955235
0.59878896 0.30825377 0.69352507
0.59956517 0.38623116 0.81239962
0.35151720 0.53623136 0.95336532
0.59821891 0.53968482 0.82437035
0.34937830 0.46514136 0.56307242
0.34550533 0.22885297 0.94279691
0.59983537 0.46450424 0.69217533
0.59532762 0.22956853 0.81463778
0.59612593 0.65998048 0.74460367
0.36784019 0.59626682 0.51431740
0.11070520 0.58983498 0.21078566
0.33458528 0.17842633 0.54082501
0.08428886 0.17719085 0.21609760
0.36507420 0.58865661 0.04775946
0.14293096 0.60098377 0.76544521
0.33433076 0.17726579 0.04101784
0.08455385 0.17925190 0.71434674
0.86315335 0.59182874 0.53333378
0.61508373 0.59073237 0.21245643
0.83434328 0.17824759 0.54101167
0.58454972 0.17748813 0.21594241
0.86058526 0.59000983 0.04460532
0.59699813 0.59528789 0.74531209
0.83445013 0.17728191 0.04083687
0.58457184 0.17861647 0.71461576
0.01092587 0.59311877 0.15019766
0.93345584 0.17510396 0.60132162
0.18314924 0.17371618 0.15580273
0.26354260 0.59407869 0.10567179
0.05389062 0.62001004 0.71991057
0.93336653 0.17381409 0.10108271
0.18394095 0.17565926 0.65437809
0.93678222 0.62258838 0.51598651
0.51352936 0.59411879 0.15298607
0.43374640 0.17485366 0.60092845
0.68345340 0.17403155 0.15566273
0.76091443 0.59437936 0.10504170
0.43327712 0.17387719 0.10126719
0.68380698 0.17526355 0.65442561
0.43221932 0.75523191 0.66047918
0.44352962 0.68749807 0.64886425
0.79075943 0.67886970 0.71504494
0.30169627 0.68072724 0.37864707
0.54559197 0.68049786 0.87900514
0.13843846 0.66702480 0.56469024
0.42975032 0.79354900 0.66462728
0.57036260 0.68614106 0.48935518
position of ions in cartesian coordinates (Angst):
6.50770223 7.78906926 0.68355942
6.51102939 9.75672253 4.82121423
0.76090591 7.78532479 2.09292709
0.76329518 9.71484920 3.44961993
6.57386038 13.69667944 4.74790342
0.80095970 13.63010851 3.33212052
6.52905162 11.62457764 0.70300005
6.47834941 5.81639990 4.79273033
0.77061498 11.62295930 2.10489760
0.73021810 5.79778185 3.40261646
2.64373310 16.75881634 5.60397933
6.50946099 7.79818264 6.12171957
6.51700906 9.72856891 10.17524105
0.76371504 7.82716215 7.52246067
0.76793121 9.81631381 8.79601591
6.51686584 13.62278164 10.28346984
0.80067096 13.74138981 8.96423912
6.52127373 11.74861549 6.10049057
6.47866483 5.79720061 10.21584165
0.76687301 11.82215290 7.51649942
0.73312418 5.82670563 8.83007449
2.67467930 7.78622285 0.68223900
2.67661086 9.78592059 4.82368101
4.58937894 7.79363735 2.09380827
4.59438172 9.72459700 3.45172258
2.74123670 13.72268616 4.70073305
4.67038289 13.63671511 3.33174317
2.69554677 11.60281458 0.73778906
2.64602498 5.82118756 4.79089884
4.62498071 11.62803214 2.09818630
4.56221019 5.80397765 3.40278433
2.67385414 7.81301823 6.11221399
2.67846403 9.72656459 10.18217310
4.58857968 7.80689663 7.51591150
4.59452785 9.78176760 8.80418591
2.69371146 13.58070267 10.33186785
4.58421133 13.66816569 8.93391582
2.67732085 11.78026311 6.10216221
2.64764189 5.79597609 10.21733524
4.59659842 11.76412728 7.50128402
4.56205508 5.81409850 8.82844143
4.56817261 16.71479763 8.06946357
2.81879616 15.10117274 5.57379139
0.84834502 14.93827867 2.28433900
2.56396046 4.51886092 5.86106125
0.64591396 4.48757091 2.34190588
2.79760010 14.90843504 0.51758169
1.09529424 15.22063516 8.29532876
2.56201005 4.48946885 0.44452100
0.64794461 4.53976947 7.74156135
6.61443044 14.98877303 5.77987684
4.71344813 14.96100615 2.30244557
6.39365599 4.51433411 5.86308413
4.47946296 4.49509988 2.34022404
6.59475091 14.94270696 0.48339945
4.57485637 15.07638016 8.07714090
6.39447479 4.48987711 0.44255978
4.47963247 4.52367644 7.74447679
0.08372603 15.02144459 1.62773109
7.15316545 4.43471791 6.51667874
1.40349094 4.39957072 1.68847469
2.01955330 15.04575572 1.14519266
0.41296921 15.70249828 7.80185802
7.15248106 4.40205041 1.09545961
1.40955789 4.44878155 7.09166550
7.17865583 15.76779783 5.59187997
3.93522684 15.04677130 1.65794982
3.32384204 4.42837876 6.51241785
5.23737175 4.40755784 1.68695748
5.83096337 15.05337055 1.13836421
3.32024590 4.40364849 1.09745887
5.24008127 4.43875972 7.09218049
3.31213987 19.12715440 7.15778460
3.39881183 17.41171362 7.03191058
6.05966859 17.19318980 7.74912793
2.31192869 17.24023423 4.10349675
4.18092583 17.23442490 9.52600724
1.06086776 16.89320349 6.11969495
3.29321968 20.09758068 7.20273864
4.37074564 17.37734571 5.30326932
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4214 (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) : 0.2101081E+04 (-0.1160240E+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 = 23571.83873159
-Hartree energ DENC = -37748.96615644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00946754
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01648091
eigenvalues EBANDS = -531.90477769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.08109880 eV
energy without entropy = 2101.06461789 energy(sigma->0) = 2101.07560516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240737E+04 (-0.2151883E+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 = 23571.83873159
-Hartree energ DENC = -37748.96615644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00946754
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02194966
eigenvalues EBANDS = -2772.60356370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.65611778 eV
energy without entropy = -139.63416812 energy(sigma->0) = -139.64880123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3253201E+03 (-0.3208758E+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 = 23571.83873159
-Hartree energ DENC = -37748.96615644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00946754
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02681206
eigenvalues EBANDS = -3097.91883075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.97624724 eV
energy without entropy = -464.94943518 energy(sigma->0) = -464.96730988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1280214E+02 (-0.1275513E+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 = 23571.83873159
-Hartree energ DENC = -37748.96615644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00946754
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02607635
eigenvalues EBANDS = -3110.72170626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.77838703 eV
energy without entropy = -477.75231068 energy(sigma->0) = -477.76969492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4749419E+00 (-0.4747057E+00)
number of electron 326.0000111 magnetization
augmentation part 12.2228750 magnetization
Broyden mixing:
rms(total) = 0.42815E+01 rms(broyden)= 0.42781E+01
rms(prec ) = 0.44759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -37748.96615644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00946754
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02612778
eigenvalues EBANDS = -3111.19659671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.25332891 eV
energy without entropy = -478.22720114 energy(sigma->0) = -478.24461965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2977278E+02 (-0.1473195E+02)
number of electron 326.0000114 magnetization
augmentation part 9.3785452 magnetization
Broyden mixing:
rms(total) = 0.27050E+01 rms(broyden)= 0.27027E+01
rms(prec ) = 0.27584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38157.98503453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45094927
PAW double counting = 19889.25974658 -19220.35064141
entropy T*S EENTRO = 0.04745044
eigenvalues EBANDS = -2692.62362911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48055296 eV
energy without entropy = -448.52800340 energy(sigma->0) = -448.49636978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2476346E+01 (-0.2461868E+01)
number of electron 326.0000116 magnetization
augmentation part 8.9912199 magnetization
Broyden mixing:
rms(total) = 0.12377E+01 rms(broyden)= 0.12369E+01
rms(prec ) = 0.12725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
0.9707 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38202.45674264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31679368
PAW double counting = 26814.79514032 -26145.78045754
entropy T*S EENTRO = -0.07414365
eigenvalues EBANDS = -2649.52540316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00420719 eV
energy without entropy = -445.93006354 energy(sigma->0) = -445.97949264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5156473E+00 (-0.1146108E+01)
number of electron 326.0000115 magnetization
augmentation part 9.0196588 magnetization
Broyden mixing:
rms(total) = 0.81563E+00 rms(broyden)= 0.81399E+00
rms(prec ) = 0.87331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
1.3937 1.2238 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38208.95223760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.61268932
PAW double counting = 30880.69209227 -30211.19046875
entropy T*S EENTRO = 0.00348753
eigenvalues EBANDS = -2646.40602302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.51985446 eV
energy without entropy = -446.52334199 energy(sigma->0) = -446.52101697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.7411025E+00 (-0.6775068E+00)
number of electron 326.0000116 magnetization
augmentation part 9.4965568 magnetization
Broyden mixing:
rms(total) = 0.76861E+00 rms(broyden)= 0.76335E+00
rms(prec ) = 0.88125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.2714 0.9435 0.9435 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38227.94162497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12322110
PAW double counting = 32775.04301320 -32105.38025368
entropy T*S EENTRO = -0.01358738
eigenvalues EBANDS = -2628.33012599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77875191 eV
energy without entropy = -445.76516454 energy(sigma->0) = -445.77422279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.3097594E+00 (-0.7550678E+00)
number of electron 326.0000111 magnetization
augmentation part 9.0694664 magnetization
Broyden mixing:
rms(total) = 0.51116E+00 rms(broyden)= 0.50336E+00
rms(prec ) = 0.56905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.3474 1.0001 1.0001 0.7085 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38261.80421986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20751007
PAW double counting = 34899.73348062 -34230.37642813
entropy T*S EENTRO = 0.00366411
eigenvalues EBANDS = -2597.57312393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08851131 eV
energy without entropy = -446.09217543 energy(sigma->0) = -446.08973269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3848579E+00 (-0.4357621E-01)
number of electron 326.0000112 magnetization
augmentation part 9.0275600 magnetization
Broyden mixing:
rms(total) = 0.45673E+00 rms(broyden)= 0.45648E+00
rms(prec ) = 0.52339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
2.3654 1.1696 1.0443 0.7234 0.7234 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38267.22522251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58280868
PAW double counting = 35034.34475556 -34364.90685154
entropy T*S EENTRO = 0.01961294
eigenvalues EBANDS = -2592.23936236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70365343 eV
energy without entropy = -445.72326637 energy(sigma->0) = -445.71019108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2782920E+00 (-0.1664336E+00)
number of electron 326.0000114 magnetization
augmentation part 9.1941541 magnetization
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.97069E-01
rms(prec ) = 0.10884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
2.3860 1.4155 0.8549 0.8549 0.6199 0.6199 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38268.23929791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53851046
PAW double counting = 34854.17511571 -34184.58711641
entropy T*S EENTRO = -0.05678095
eigenvalues EBANDS = -2590.97639816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42536146 eV
energy without entropy = -445.36858051 energy(sigma->0) = -445.40643448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2459378E-01 (-0.1068892E-01)
number of electron 326.0000114 magnetization
augmentation part 9.1706107 magnetization
Broyden mixing:
rms(total) = 0.80826E-01 rms(broyden)= 0.80716E-01
rms(prec ) = 0.89189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
2.3845 1.5471 0.8586 0.8586 0.5285 0.3637 0.5030 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38267.98420127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59182180
PAW double counting = 34827.06949477 -34157.48429220
entropy T*S EENTRO = -0.03490722
eigenvalues EBANDS = -2591.32847691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44995524 eV
energy without entropy = -445.41504801 energy(sigma->0) = -445.43831950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9754695E-02 (-0.2075178E-02)
number of electron 326.0000115 magnetization
augmentation part 9.2314965 magnetization
Broyden mixing:
rms(total) = 0.15225E+00 rms(broyden)= 0.15134E+00
rms(prec ) = 0.16996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
2.3162 2.3162 0.9283 0.9283 0.9384 0.9384 0.6121 0.3789 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38268.78448052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60775679
PAW double counting = 34788.64654144 -34119.04387654
entropy T*S EENTRO = -0.06434603
eigenvalues EBANDS = -2590.54191088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45970993 eV
energy without entropy = -445.39536391 energy(sigma->0) = -445.43826126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8377916E-02 (-0.1848363E-02)
number of electron 326.0000114 magnetization
augmentation part 9.2041728 magnetization
Broyden mixing:
rms(total) = 0.66325E-01 rms(broyden)= 0.66234E-01
rms(prec ) = 0.74988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.8570 2.4647 0.8305 0.8305 0.9972 0.9972 0.8640 0.7277 0.3610 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.06200818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71567622
PAW double counting = 34721.97384892 -34052.38065944
entropy T*S EENTRO = -0.05526120
eigenvalues EBANDS = -2589.36353413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45133202 eV
energy without entropy = -445.39607081 energy(sigma->0) = -445.43291162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1683348E-01 (-0.4285274E-02)
number of electron 326.0000113 magnetization
augmentation part 9.1470059 magnetization
Broyden mixing:
rms(total) = 0.13510E+00 rms(broyden)= 0.13410E+00
rms(prec ) = 0.15197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
2.8613 2.5420 0.9932 0.9932 0.7946 0.7946 0.7733 0.7733 0.5631 0.3738
0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38271.11202889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85415802
PAW double counting = 34695.88157283 -34026.29834895
entropy T*S EENTRO = -0.02204708
eigenvalues EBANDS = -2588.49207722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46816550 eV
energy without entropy = -445.44611841 energy(sigma->0) = -445.46081647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1418358E-01 (-0.9874430E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1746967 magnetization
Broyden mixing:
rms(total) = 0.54807E-01 rms(broyden)= 0.54653E-01
rms(prec ) = 0.60326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
2.8137 2.5407 0.7969 0.7969 0.9818 0.9818 0.7170 0.7170 0.8048 0.7150
0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.73186404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81263169
PAW double counting = 34662.61201494 -33993.01016743
entropy T*S EENTRO = -0.03786224
eigenvalues EBANDS = -2588.81934063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45398192 eV
energy without entropy = -445.41611968 energy(sigma->0) = -445.44136117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1445323E-03 (-0.5044191E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1843874 magnetization
Broyden mixing:
rms(total) = 0.31393E-01 rms(broyden)= 0.31319E-01
rms(prec ) = 0.34957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.8553 2.5253 0.8254 0.8254 0.9927 0.9927 0.7898 0.7898 0.7666 0.7666
0.6018 0.3692 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.65691686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80235090
PAW double counting = 34653.53085829 -33983.92281366
entropy T*S EENTRO = -0.04113729
eigenvalues EBANDS = -2588.88707364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45412645 eV
energy without entropy = -445.41298916 energy(sigma->0) = -445.44041402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.4525407E-03 (-0.4789795E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1866310 magnetization
Broyden mixing:
rms(total) = 0.19603E-01 rms(broyden)= 0.19547E-01
rms(prec ) = 0.21592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
2.8457 2.4607 1.5972 1.0671 1.0671 0.8983 0.8983 0.9718 0.9718 0.7811
0.7811 0.5871 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.86173331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80948495
PAW double counting = 34654.21798363 -33984.61329688
entropy T*S EENTRO = -0.04353440
eigenvalues EBANDS = -2588.68408878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45457899 eV
energy without entropy = -445.41104459 energy(sigma->0) = -445.44006753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2450680E-02 (-0.9555765E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1933865 magnetization
Broyden mixing:
rms(total) = 0.53508E-02 rms(broyden)= 0.51656E-02
rms(prec ) = 0.65989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.7666 2.7666 2.3521 0.9665 0.9665 1.0343 1.0343 0.8751 0.8751 0.8030
0.8030 0.6905 0.5936 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.84956964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80396212
PAW double counting = 34644.56158593 -33974.95183789
entropy T*S EENTRO = -0.04601611
eigenvalues EBANDS = -2588.69575988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45702967 eV
energy without entropy = -445.41101356 energy(sigma->0) = -445.44169097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1894096E-02 (-0.9949819E-04)
number of electron 326.0000114 magnetization
augmentation part 9.2001961 magnetization
Broyden mixing:
rms(total) = 0.20277E-01 rms(broyden)= 0.20198E-01
rms(prec ) = 0.23055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
2.6061 2.6061 2.4722 0.9593 0.9593 1.0229 1.0229 0.8821 0.8821 0.8058
0.8058 0.6920 0.5859 0.3687 0.3687 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.97579033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80955994
PAW double counting = 34633.92046222 -33964.31061962
entropy T*S EENTRO = -0.04911219
eigenvalues EBANDS = -2588.57402959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45892377 eV
energy without entropy = -445.40981158 energy(sigma->0) = -445.44255304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.9598601E-04 (-0.1053378E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1986135 magnetization
Broyden mixing:
rms(total) = 0.17500E-01 rms(broyden)= 0.17500E-01
rms(prec ) = 0.19919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
2.6378 2.6378 2.3539 0.9637 0.9637 1.0610 1.0610 0.8869 0.8869 0.7903
0.7903 0.7276 0.5986 0.3688 0.3688 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.97167678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81075017
PAW double counting = 34635.94116159 -33966.33185935
entropy T*S EENTRO = -0.04858749
eigenvalues EBANDS = -2588.57922173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45882778 eV
energy without entropy = -445.41024029 energy(sigma->0) = -445.44263195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3323665E-03 (-0.2123302E-05)
number of electron 326.0000114 magnetization
augmentation part 9.2001742 magnetization
Broyden mixing:
rms(total) = 0.22147E-01 rms(broyden)= 0.22142E-01
rms(prec ) = 0.25270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.6174 2.6174 2.3554 1.2569 1.2569 0.9564 0.9564 1.1213 1.1213 0.8071
0.8071 0.8023 0.8023 0.7303 0.7303 0.6031 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.93406628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80857051
PAW double counting = 34634.03420671 -33964.42378186
entropy T*S EENTRO = -0.04943490
eigenvalues EBANDS = -2588.61526012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45916015 eV
energy without entropy = -445.40972525 energy(sigma->0) = -445.44268185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1406968E-02 (-0.6414489E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1950186 magnetization
Broyden mixing:
rms(total) = 0.68372E-02 rms(broyden)= 0.66119E-02
rms(prec ) = 0.69628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.7335 2.7335 2.7256 1.7581 0.9714 0.9714 1.1222 1.1222 0.9181 0.9181
0.7324 0.7324 0.9162 0.7766 0.7766 0.3688 0.3688 0.6427 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.54743235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80132743
PAW double counting = 34633.62594789 -33964.01097749
entropy T*S EENTRO = -0.04585242
eigenvalues EBANDS = -2589.00418597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46056712 eV
energy without entropy = -445.41471469 energy(sigma->0) = -445.44528298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5793474E-03 (-0.3520922E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1935811 magnetization
Broyden mixing:
rms(total) = 0.63216E-02 rms(broyden)= 0.63008E-02
rms(prec ) = 0.64988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
3.5141 2.4158 2.1329 2.1329 1.1574 1.1574 0.9883 0.9883 0.8233 0.8233
0.9072 0.9072 0.9140 0.9140 0.7165 0.6828 0.6828 0.5982 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.56634116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80932192
PAW double counting = 34640.45903960 -33970.84664599
entropy T*S EENTRO = -0.04545174
eigenvalues EBANDS = -2588.99167489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46114647 eV
energy without entropy = -445.41569473 energy(sigma->0) = -445.44599589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6550930E-04 (-0.1047439E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1956470 magnetization
Broyden mixing:
rms(total) = 0.61347E-02 rms(broyden)= 0.61154E-02
rms(prec ) = 0.69618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
5.0027 2.6236 2.6236 1.4730 1.4730 1.0506 1.0506 0.9418 0.9418 0.9118
0.9118 0.8000 0.8000 0.8572 0.8572 0.7847 0.7847 0.7038 0.6012 0.3688
0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.58146366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81079998
PAW double counting = 34639.86667394 -33970.25366635
entropy T*S EENTRO = -0.04657649
eigenvalues EBANDS = -2588.97758519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46121198 eV
energy without entropy = -445.41463549 energy(sigma->0) = -445.44568648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2077771E-03 (-0.6302901E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1921777 magnetization
Broyden mixing:
rms(total) = 0.57865E-02 rms(broyden)= 0.57283E-02
rms(prec ) = 0.62742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
5.5915 2.4644 2.4644 2.2978 1.3143 1.3143 0.9724 0.9724 1.0834 1.0834
0.9143 0.9143 0.8004 0.8004 0.7779 0.7779 0.3688 0.3688 0.7549 0.6735
0.6735 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.56471407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81594945
PAW double counting = 34644.37223690 -33974.76107077
entropy T*S EENTRO = -0.04475522
eigenvalues EBANDS = -2588.99967184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46141975 eV
energy without entropy = -445.41666453 energy(sigma->0) = -445.44650134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3693099E-04 (-0.2452781E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1926983 magnetization
Broyden mixing:
rms(total) = 0.24849E-02 rms(broyden)= 0.24794E-02
rms(prec ) = 0.25909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
6.5648 2.4864 2.4691 2.4691 1.5686 1.5686 0.9834 0.9834 1.0512 1.0512
0.8264 0.8264 0.9404 0.9404 0.3688 0.3688 0.7846 0.7846 0.7299 0.7299
0.7598 0.7598 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.55763278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81695871
PAW double counting = 34645.15035568 -33975.54030329
entropy T*S EENTRO = -0.04542019
eigenvalues EBANDS = -2589.00602061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46145668 eV
energy without entropy = -445.41603649 energy(sigma->0) = -445.44631662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.6442853E-04 (-0.3305484E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1923533 magnetization
Broyden mixing:
rms(total) = 0.14185E-02 rms(broyden)= 0.14179E-02
rms(prec ) = 0.16033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
6.9069 2.7959 2.3834 2.0471 1.7116 1.7116 0.9865 0.9865 1.0567 1.0567
0.8612 0.8612 0.9542 0.9542 0.3688 0.3688 0.7911 0.7911 0.8308 0.8308
0.6033 0.6997 0.6898 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.50084190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81712712
PAW double counting = 34646.43783194 -33976.82847314
entropy T*S EENTRO = -0.04537851
eigenvalues EBANDS = -2589.06239242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46152111 eV
energy without entropy = -445.41614260 energy(sigma->0) = -445.44639494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2305358E-04 (-0.6632619E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1924872 magnetization
Broyden mixing:
rms(total) = 0.87593E-03 rms(broyden)= 0.87485E-03
rms(prec ) = 0.10057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
7.2558 2.7348 2.2005 2.2005 1.6502 1.6502 1.2946 1.2946 0.9822 0.9822
0.8283 0.8283 0.9339 0.9339 1.0044 0.7992 0.7992 0.8652 0.8652 0.3688
0.3688 0.7059 0.7059 0.7178 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.46177520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81622698
PAW double counting = 34646.37525687 -33976.76627716
entropy T*S EENTRO = -0.04546919
eigenvalues EBANDS = -2589.10011226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46154417 eV
energy without entropy = -445.41607497 energy(sigma->0) = -445.44638777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2423643E-04 (-0.3439205E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1928419 magnetization
Broyden mixing:
rms(total) = 0.68210E-03 rms(broyden)= 0.67232E-03
rms(prec ) = 0.71815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
7.5338 2.6810 2.5657 2.5657 1.5668 1.5668 1.7269 0.9850 0.9850 1.0566
1.0566 0.8494 0.8494 0.9804 0.9804 0.3688 0.3688 0.9868 0.8002 0.8002
0.8438 0.8438 0.7045 0.7045 0.7298 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.41040413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81545793
PAW double counting = 34645.44693566 -33975.83828661
entropy T*S EENTRO = -0.04568323
eigenvalues EBANDS = -2589.15019383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46156840 eV
energy without entropy = -445.41588517 energy(sigma->0) = -445.44634066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1449857E-04 (-0.1207078E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1929999 magnetization
Broyden mixing:
rms(total) = 0.97402E-03 rms(broyden)= 0.97216E-03
rms(prec ) = 0.10764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
7.5322 2.8279 2.4184 2.4184 1.8336 1.8336 1.9844 0.9848 0.9848 1.1660
1.1660 0.8405 0.8405 0.9482 0.9482 0.3688 0.3688 0.9995 0.8986 0.8986
0.7896 0.7896 0.7879 0.6027 0.7273 0.7081 0.7081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.37644304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81507144
PAW double counting = 34645.51833897 -33975.90956063
entropy T*S EENTRO = -0.04575628
eigenvalues EBANDS = -2589.18383916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46158290 eV
energy without entropy = -445.41582662 energy(sigma->0) = -445.44633081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7230290E-05 (-0.2449919E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1929999 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.83873159
-Hartree energ DENC = -38270.35392387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81485602
PAW double counting = 34645.34276134 -33975.73382301
entropy T*S EENTRO = -0.04559610
eigenvalues EBANDS = -2589.20647030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46159013 eV
energy without entropy = -445.41599403 energy(sigma->0) = -445.44639143
--------------------------------------------------------------------------------------------------------
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 -89.7707 2 -89.7916 3 -89.7671 4 -89.7644 5 -89.9377
6 -89.9320 7 -89.6263 8 -90.1112 9 -89.6277 10 -90.1022
11 -90.3467 12 -89.7337 13 -89.7659 14 -89.7482 15 -89.8193
16 -89.8585 17 -89.8226 18 -89.7533 19 -90.1044 20 -89.7600
21 -90.1143 22 -89.7625 23 -89.8168 24 -89.7724 25 -89.7681
26 -89.9683 27 -89.9188 28 -89.5974 29 -90.1163 30 -89.6187
31 -90.1042 32 -89.7483 33 -89.7702 34 -89.7436 35 -89.8167
36 -89.8032 37 -89.9892 38 -89.7650 39 -90.0977 40 -89.7826
41 -90.1118 42 -90.5149 43 -76.2903 44 -76.6749 45 -76.8975
46 -76.8951 47 -76.6375 48 -76.3795 49 -76.8938 50 -76.8981
51 -76.4566 52 -76.6668 53 -76.8876 54 -76.8952 55 -76.6732
56 -76.5794 57 -76.8994 58 -76.8899 59 -39.8595 60 -40.2019
61 -40.2289 62 -39.8509 63 -40.2538 64 -40.2330 65 -40.2039
66 -40.2155 67 -39.7954 68 -40.2112 69 -40.2283 70 -39.8311
71 -40.2288 72 -40.1971 73 -38.1019 74 -69.0178 75 -80.7887
76 -79.8961 77 -80.6102 78 -80.0740 79 -78.1571 80 -79.9842
E-fermi : -0.7979 XC(G=0): -5.5326 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1301 2.00000
2 -24.6235 2.00000
3 -24.5135 2.00000
4 -23.8443 2.00000
5 -23.3893 2.00000
6 -22.4472 2.00000
7 -21.6321 2.00000
8 -21.5886 2.00000
9 -21.4859 2.00000
10 -21.1033 2.00000
11 -21.1006 2.00000
12 -21.0998 2.00000
13 -21.0953 2.00000
14 -20.9020 2.00000
15 -20.8875 2.00000
16 -20.7571 2.00000
17 -20.6655 2.00000
18 -20.6638 2.00000
19 -20.6049 2.00000
20 -20.6032 2.00000
21 -20.3420 2.00000
22 -20.2801 2.00000
23 -15.4965 2.00000
24 -12.2740 2.00000
25 -11.5912 2.00000
26 -11.2739 2.00000
27 -11.2009 2.00000
28 -10.8577 2.00000
29 -10.8177 2.00000
30 -10.6468 2.00000
31 -10.5191 2.00000
32 -10.3307 2.00000
33 -10.3129 2.00000
34 -10.2080 2.00000
35 -10.2045 2.00000
36 -10.0944 2.00000
37 -10.0653 2.00000
38 -9.9803 2.00000
39 -9.9646 2.00000
40 -9.9407 2.00000
41 -9.6262 2.00000
42 -9.5620 2.00000
43 -9.5415 2.00000
44 -9.5216 2.00000
45 -9.3997 2.00000
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47 -9.1939 2.00000
48 -9.0782 2.00000
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50 -8.7621 2.00000
51 -8.7434 2.00000
52 -8.6199 2.00000
53 -8.5675 2.00000
54 -8.3949 2.00000
55 -8.2662 2.00000
56 -8.0287 2.00000
57 -7.8687 2.00000
58 -7.8479 2.00000
59 -7.7113 2.00000
60 -7.6954 2.00000
61 -7.5823 2.00000
62 -7.5527 2.00000
63 -7.4954 2.00000
64 -7.3362 2.00000
65 -7.0737 2.00000
66 -7.0159 2.00000
67 -6.9314 2.00000
68 -6.8702 2.00000
69 -6.8491 2.00000
70 -6.8052 2.00000
71 -6.7775 2.00000
72 -6.7355 2.00000
73 -6.6789 2.00000
74 -6.6278 2.00000
75 -6.5100 2.00000
76 -6.4340 2.00000
77 -6.3245 2.00000
78 -6.2398 2.00000
79 -6.1927 2.00000
80 -6.1414 2.00000
81 -5.8693 2.00000
82 -5.7556 2.00000
83 -5.7107 2.00000
84 -5.6682 2.00000
85 -5.6578 2.00000
86 -5.6259 2.00000
87 -5.6221 2.00000
88 -5.5170 2.00000
89 -5.4956 2.00000
90 -5.3979 2.00000
91 -5.3788 2.00000
92 -5.2206 2.00000
93 -5.0854 2.00000
94 -5.0395 2.00000
95 -4.9741 2.00000
96 -4.9306 2.00000
97 -4.9246 2.00000
98 -4.9149 2.00000
99 -4.9087 2.00000
100 -4.8395 2.00000
101 -4.7255 2.00000
102 -4.6803 2.00000
103 -4.6432 2.00000
104 -4.6258 2.00000
105 -4.5964 2.00000
106 -4.5497 2.00000
107 -4.5410 2.00000
108 -4.5299 2.00000
109 -4.4646 2.00000
110 -4.4377 2.00000
111 -4.3835 2.00000
112 -4.3542 2.00000
113 -4.3420 2.00000
114 -4.2853 2.00000
115 -4.2457 2.00000
116 -4.1264 2.00000
117 -4.0994 2.00000
118 -4.0410 2.00000
119 -4.0303 2.00000
120 -4.0074 2.00000
121 -4.0026 2.00000
122 -3.9769 2.00000
123 -3.9332 2.00000
124 -3.7972 2.00000
125 -3.6794 2.00000
126 -3.6327 2.00000
127 -3.6197 2.00000
128 -3.6069 2.00000
129 -3.5174 2.00000
130 -3.4711 2.00000
131 -3.4470 2.00000
132 -3.4052 2.00000
133 -3.3877 2.00000
134 -3.3505 2.00000
135 -3.2989 2.00000
136 -3.1035 2.00000
137 -3.0690 2.00000
138 -2.5662 2.00000
139 -2.5417 2.00000
140 -2.5022 2.00000
141 -2.3770 2.00000
142 -2.3303 2.00000
143 -2.3221 2.00000
144 -2.2797 2.00000
145 -2.2533 2.00000
146 -2.2430 2.00000
147 -2.2373 2.00000
148 -2.2055 2.00000
149 -2.1594 2.00000
150 -2.1553 2.00000
151 -2.1339 2.00000
152 -2.0829 2.00000
153 -1.9856 2.00000
154 -1.9587 2.00000
155 -1.8806 2.00000
156 -1.8655 2.00000
157 -1.7132 2.00000
158 -1.6643 2.00000
159 -1.5519 2.00000
160 -1.3626 2.00048
161 -1.0867 2.06013
162 -0.8754 1.60469
163 -0.7574 0.66543
164 -0.5590 -0.07062
165 0.3951 -0.00000
166 0.7154 -0.00000
167 0.7193 -0.00000
168 0.7844 -0.00000
169 0.7908 -0.00000
170 0.7983 -0.00000
171 0.9749 -0.00000
172 0.9971 -0.00000
173 1.0372 -0.00000
174 1.0744 -0.00000
175 1.1278 -0.00000
176 1.2843 -0.00000
177 1.3033 -0.00000
178 1.4513 -0.00000
179 1.6553 -0.00000
180 1.6734 -0.00000
181 1.7847 -0.00000
182 1.7936 -0.00000
183 2.1521 -0.00000
184 2.1632 -0.00000
185 2.2258 -0.00000
186 2.3026 -0.00000
187 2.3384 -0.00000
188 2.3703 -0.00000
189 2.4826 -0.00000
190 2.5249 -0.00000
191 2.5496 -0.00000
192 2.5755 -0.00000
193 2.5978 -0.00000
194 2.6476 -0.00000
195 2.6599 -0.00000
196 2.8922 -0.00000
197 2.9009 -0.00000
198 2.9516 -0.00000
199 3.0619 -0.00000
200 3.2020 -0.00000
201 3.2454 -0.00000
202 3.2683 -0.00000
203 3.2756 -0.00000
204 3.3019 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1289 2.00000
2 -24.6227 2.00000
3 -24.5141 2.00000
4 -23.8433 2.00000
5 -23.3887 2.00000
6 -22.4462 2.00000
7 -21.4752 2.00000
8 -21.4736 2.00000
9 -21.4418 2.00000
10 -21.4404 2.00000
11 -21.3202 2.00000
12 -21.3024 2.00000
13 -20.7836 2.00000
14 -20.7823 2.00000
15 -20.7520 2.00000
16 -20.7444 2.00000
17 -20.7419 2.00000
18 -20.6748 2.00000
19 -20.6038 2.00000
20 -20.4973 2.00000
21 -20.4815 2.00000
22 -20.2898 2.00000
23 -15.4956 2.00000
24 -11.7462 2.00000
25 -11.7390 2.00000
26 -11.1176 2.00000
27 -11.0985 2.00000
28 -10.8824 2.00000
29 -10.8518 2.00000
30 -10.7427 2.00000
31 -10.7284 2.00000
32 -10.6347 2.00000
33 -10.5335 2.00000
34 -10.4387 2.00000
35 -10.4154 2.00000
36 -10.2510 2.00000
37 -10.2118 2.00000
38 -10.1950 2.00000
39 -10.1478 2.00000
40 -9.6440 2.00000
41 -9.6115 2.00000
42 -9.5768 2.00000
43 -9.4859 2.00000
44 -9.4653 2.00000
45 -9.3278 2.00000
46 -9.3127 2.00000
47 -9.3077 2.00000
48 -9.2238 2.00000
49 -9.1459 2.00000
50 -8.6150 2.00000
51 -8.5758 2.00000
52 -8.5435 2.00000
53 -8.3728 2.00000
54 -8.3643 2.00000
55 -8.2811 2.00000
56 -8.1926 2.00000
57 -7.9656 2.00000
58 -7.7668 2.00000
59 -7.6476 2.00000
60 -7.4584 2.00000
61 -7.4506 2.00000
62 -7.3768 2.00000
63 -7.3425 2.00000
64 -7.2742 2.00000
65 -7.1148 2.00000
66 -7.0792 2.00000
67 -6.7974 2.00000
68 -6.7891 2.00000
69 -6.7338 2.00000
70 -6.6159 2.00000
71 -6.5604 2.00000
72 -6.4868 2.00000
73 -6.4076 2.00000
74 -6.2703 2.00000
75 -6.2470 2.00000
76 -5.9955 2.00000
77 -5.9319 2.00000
78 -5.8867 2.00000
79 -5.8433 2.00000
80 -5.7832 2.00000
81 -5.7761 2.00000
82 -5.7270 2.00000
83 -5.6999 2.00000
84 -5.6076 2.00000
85 -5.5847 2.00000
86 -5.5218 2.00000
87 -5.3907 2.00000
88 -5.3790 2.00000
89 -5.3337 2.00000
90 -5.2962 2.00000
91 -5.2834 2.00000
92 -5.2694 2.00000
93 -5.2221 2.00000
94 -5.1151 2.00000
95 -5.1072 2.00000
96 -5.0758 2.00000
97 -5.0052 2.00000
98 -4.9161 2.00000
99 -4.9048 2.00000
100 -4.8745 2.00000
101 -4.8500 2.00000
102 -4.8226 2.00000
103 -4.8088 2.00000
104 -4.7779 2.00000
105 -4.6829 2.00000
106 -4.6162 2.00000
107 -4.5923 2.00000
108 -4.5750 2.00000
109 -4.5118 2.00000
110 -4.4362 2.00000
111 -4.4194 2.00000
112 -4.4112 2.00000
113 -4.3127 2.00000
114 -4.2802 2.00000
115 -4.2681 2.00000
116 -4.2124 2.00000
117 -4.1795 2.00000
118 -4.1209 2.00000
119 -4.1056 2.00000
120 -4.0749 2.00000
121 -3.9873 2.00000
122 -3.9643 2.00000
123 -3.9203 2.00000
124 -3.8724 2.00000
125 -3.8237 2.00000
126 -3.7872 2.00000
127 -3.7506 2.00000
128 -3.7250 2.00000
129 -3.7118 2.00000
130 -3.5776 2.00000
131 -3.5486 2.00000
132 -3.4298 2.00000
133 -3.3189 2.00000
134 -3.3023 2.00000
135 -3.2755 2.00000
136 -3.2451 2.00000
137 -3.1675 2.00000
138 -3.1517 2.00000
139 -3.0162 2.00000
140 -2.9945 2.00000
141 -2.9713 2.00000
142 -2.9314 2.00000
143 -2.8129 2.00000
144 -2.7953 2.00000
145 -2.5779 2.00000
146 -2.5309 2.00000
147 -2.3324 2.00000
148 -2.3209 2.00000
149 -2.3021 2.00000
150 -2.2486 2.00000
151 -2.2416 2.00000
152 -2.1371 2.00000
153 -2.1253 2.00000
154 -2.0679 2.00000
155 -2.0408 2.00000
156 -1.9539 2.00000
157 -1.9463 2.00000
158 -1.8357 2.00000
159 -1.8223 2.00000
160 -1.7671 2.00000
161 -1.7287 2.00000
162 -1.6101 2.00000
163 -1.6046 2.00000
164 -0.7611 0.69461
165 0.4570 -0.00000
166 0.4742 -0.00000
167 0.9335 -0.00000
168 0.9361 -0.00000
169 1.5994 -0.00000
170 1.6423 -0.00000
171 1.7030 -0.00000
172 1.7098 -0.00000
173 1.7243 -0.00000
174 1.7427 -0.00000
175 1.8651 -0.00000
176 1.8868 -0.00000
177 2.0709 -0.00000
178 2.0903 -0.00000
179 2.2690 -0.00000
180 2.2848 -0.00000
181 2.3319 -0.00000
182 2.3493 -0.00000
183 2.4477 -0.00000
184 2.4573 -0.00000
185 2.4626 -0.00000
186 2.4780 -0.00000
187 2.4966 -0.00000
188 2.5151 -0.00000
189 2.6839 -0.00000
190 2.6949 -0.00000
191 2.7260 -0.00000
192 2.7350 -0.00000
193 2.8969 -0.00000
194 2.9319 -0.00000
195 3.4048 -0.00000
196 3.4199 -0.00000
197 3.4926 -0.00000
198 3.5130 -0.00000
199 3.5701 -0.00000
200 3.5918 -0.00000
201 3.6052 -0.00000
202 3.6175 -0.00000
203 3.7045 -0.00000
204 3.7596 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1296 2.00000
2 -24.6231 2.00000
3 -24.5131 2.00000
4 -23.8438 2.00000
5 -23.3888 2.00000
6 -22.4467 2.00000
7 -21.6155 2.00000
8 -21.6060 2.00000
9 -21.4856 2.00000
10 -21.1025 2.00000
11 -21.1011 2.00000
12 -21.0995 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29724.35071-35415.37078 29262.79296 93.25394 38.35889 82.05598
Hartree 34110.93538-29057.29872 33216.66903 36.06212 47.12212 64.58838
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Total -5.4718855 -19.6851395 -17.0119144 -2.0167887 -0.7781542 -0.4585168
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.194E+02 -.285E+03 0.229E+02 -.411E+02 0.282E+03 0.478E+01 0.217E+02 0.382E+01 -.277E+02 -.795E-04 0.950E-03 0.608E-03
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0.258E+02 0.627E+03 0.502E+02 -.494E+02 -.648E+03 -.566E+02 0.236E+02 0.212E+02 0.641E+01 -.559E-04 0.617E-03 -.365E-03
0.261E+02 0.627E+03 -.499E+02 -.498E+02 -.648E+03 0.565E+02 0.238E+02 0.210E+02 -.653E+01 -.113E-03 -.122E-03 -.924E-04
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0.260E+02 0.628E+03 0.507E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.210E+02 0.650E+01 -.933E-04 0.200E-04 0.206E-03
0.261E+02 0.624E+03 -.505E+02 -.497E+02 -.645E+03 0.566E+02 0.236E+02 0.208E+02 -.604E+01 -.543E-04 0.681E-03 0.241E-03
0.400E+02 -.835E+02 0.321E+02 -.451E+02 0.844E+02 -.366E+02 0.506E+01 -.807E+00 0.448E+01 0.554E-04 0.365E-04 0.191E-04
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.789E+00 -.468E+01 -.685E-04 0.131E-03 -.807E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.854E+00 0.471E+01 -.987E-04 0.111E-05 0.810E-04
0.432E+02 -.865E+02 -.275E+02 -.484E+02 0.877E+02 0.319E+02 0.524E+01 -.119E+01 -.435E+01 -.882E-04 0.621E-04 0.565E-04
0.541E+02 -.104E+03 0.143E+02 -.599E+02 0.109E+03 -.188E+02 0.574E+01 -.442E+01 0.433E+01 -.142E-03 0.184E-03 -.170E-03
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-.296E+02 -.126E+03 0.329E+02 0.342E+02 0.133E+03 -.343E+02 -.457E+01 -.657E+01 0.132E+01 0.102E-04 0.158E-03 0.753E-04
0.369E+02 -.814E+02 0.299E+02 -.420E+02 0.822E+02 -.342E+02 0.509E+01 -.824E+00 0.432E+01 0.126E-03 0.834E-04 0.921E-04
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.867E+00 -.467E+01 -.889E-04 0.130E-03 -.986E-04
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.850E+00 0.471E+01 -.124E-03 0.624E-06 0.963E-04
0.344E+02 -.855E+02 -.318E+02 -.394E+02 0.865E+02 0.363E+02 0.503E+01 -.990E+00 -.443E+01 -.907E-04 0.344E-04 0.280E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.837E+00 -.471E+01 -.701E-04 0.209E-05 -.237E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.825E+00 0.466E+01 -.573E-04 0.132E-03 0.427E-04
0.516E+01 -.494E+02 -.581E+01 -.505E+01 0.423E+02 0.550E+01 -.129E+00 0.733E+01 0.331E+00 0.119E-04 0.193E-03 -.437E-04
0.636E+02 -.567E+03 -.103E+03 -.709E+02 0.580E+03 0.106E+03 0.718E+01 -.135E+02 -.268E+01 0.223E-03 0.477E-03 -.368E-03
-.224E+03 -.796E+03 -.718E+02 0.267E+03 0.812E+03 0.618E+02 -.433E+02 -.163E+02 0.101E+02 -.100E-02 0.160E-03 -.489E-03
0.872E+02 -.815E+03 0.360E+03 -.963E+02 0.830E+03 -.403E+03 0.902E+01 -.148E+02 0.424E+02 0.635E-03 0.463E-03 0.136E-02
0.421E+02 -.800E+03 -.331E+03 -.545E+02 0.817E+03 0.374E+03 0.125E+02 -.170E+02 -.432E+02 -.193E-03 0.229E-03 -.155E-02
0.212E+03 -.743E+03 -.104E+02 -.246E+03 0.750E+03 0.223E+02 0.336E+02 -.743E+01 -.121E+02 0.853E-03 0.617E-03 0.120E-03
0.220E+02 -.811E+03 -.386E+02 -.229E+02 0.859E+03 0.408E+02 0.929E+00 -.487E+02 -.220E+01 0.212E-04 -.245E-03 -.233E-03
-.236E+03 -.790E+03 0.247E+03 0.260E+03 0.801E+03 -.256E+03 -.240E+02 -.109E+02 0.846E+01 -.507E-03 0.654E-03 0.760E-03
-----------------------------------------------------------------------------------------------
-.629E+02 0.587E+02 0.292E+02 0.114E-12 0.148E-11 0.114E-12 0.630E+02 -.587E+02 -.291E+02 -.134E-02 -.647E-02 -.410E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50770 7.78907 0.68356 -0.002298 0.021033 0.012790
6.51103 9.75672 4.82121 0.004233 0.000737 -0.002108
0.76091 7.78532 2.09293 -0.003906 0.013628 0.002821
0.76330 9.71485 3.44962 -0.014185 0.000150 0.011425
6.57386 13.69668 4.74790 -0.004084 0.030108 0.015875
0.80096 13.63011 3.33212 0.108098 0.001158 0.037017
6.52905 11.62458 0.70300 0.006238 -0.003006 -0.031293
6.47835 5.81640 4.79273 0.000107 -0.006438 -0.009961
0.77061 11.62296 2.10490 0.008784 -0.036023 -0.033678
0.73022 5.79778 3.40262 0.000547 0.005973 0.004633
2.64373 16.75882 5.60398 0.250490 0.078310 -0.037858
6.50946 7.79818 6.12172 0.002690 0.003168 0.012685
6.51701 9.72857 10.17524 -0.003283 -0.007382 -0.022176
0.76372 7.82716 7.52246 -0.000482 -0.013531 -0.024549
0.76793 9.81631 8.79602 -0.004283 -0.044784 0.043541
6.51687 13.62278 10.28347 0.046066 -0.001447 -0.021266
0.80067 13.74139 8.96424 0.027042 -0.091909 -0.066297
6.52127 11.74862 6.10049 -0.007494 -0.014331 0.020462
6.47866 5.79720 10.21584 0.000924 0.010098 -0.000919
0.76687 11.82215 7.51650 -0.008066 -0.024139 0.036162
0.73312 5.82671 8.83007 -0.000642 -0.002646 0.010255
2.67468 7.78622 0.68224 0.004025 0.005534 0.016950
2.67661 9.78592 4.82368 0.008092 -0.030330 -0.042087
4.58938 7.79364 2.09381 0.009149 0.008642 -0.001825
4.59438 9.72460 3.45172 0.026480 -0.016102 0.001985
2.74124 13.72269 4.70073 0.012803 0.003895 0.027709
4.67038 13.63672 3.33174 -0.080105 0.039687 0.072831
2.69555 11.60281 0.73779 0.018952 -0.030608 0.007029
2.64602 5.82119 4.79090 0.001221 -0.006662 -0.012005
4.62498 11.62803 2.09819 0.019494 -0.000420 0.020562
4.56221 5.80398 3.40278 0.002703 0.010764 0.002364
2.67385 7.81302 6.11221 0.004512 -0.021145 0.029932
2.67846 9.72656 10.18217 0.013077 0.001714 -0.023530
4.58858 7.80690 7.51591 0.006389 0.005699 -0.010570
4.59453 9.78177 8.80419 0.017052 -0.014043 0.038498
2.69371 13.58070 10.33187 0.042814 0.024885 -0.014153
4.58421 13.66817 8.93392 0.046609 0.066987 -0.026568
2.67732 11.78026 6.10216 0.015304 0.107243 -0.027408
2.64764 5.79598 10.21734 0.002393 -0.007834 -0.007382
4.59660 11.76413 7.50128 0.011045 0.020074 0.020069
4.56206 5.81410 8.82844 0.002304 -0.003896 0.008103
4.56817 16.71480 8.06946 -0.171582 -0.023986 0.018768
2.81880 15.10117 5.57379 0.040783 0.109249 -0.085521
0.84835 14.93828 2.28434 -0.042908 -0.012375 -0.038596
2.56396 4.51886 5.86106 -0.002420 0.018115 0.015187
0.64591 4.48757 2.34191 0.004199 0.011076 -0.002460
2.79760 14.90844 0.51758 0.002864 0.016082 0.074702
1.09529 15.22064 8.29533 0.009237 -0.315054 0.174728
2.56201 4.48947 0.44452 0.001235 -0.000343 0.005268
0.64794 4.53977 7.74156 0.002349 0.013586 -0.005131
6.61443 14.98877 5.77988 0.024720 -0.099004 0.015198
4.71345 14.96101 2.30245 0.004565 -0.025843 -0.042236
6.39366 4.51433 5.86308 0.003077 0.004952 0.006726
4.47946 4.49510 2.34022 0.003344 0.012153 -0.001363
6.59475 14.94271 0.48340 -0.015757 0.032660 0.040712
4.57486 15.07638 8.07714 0.028071 0.129833 0.045997
6.39447 4.48988 0.44256 0.007244 0.009478 -0.000443
4.47963 4.52368 7.74448 0.003530 0.004943 -0.003516
0.08373 15.02144 1.62773 -0.009568 0.040613 -0.009286
7.15317 4.43472 6.51668 0.000849 -0.006914 -0.000116
1.40349 4.39957 1.68847 0.000108 -0.002612 0.005188
2.01955 15.04576 1.14519 0.006717 0.015723 0.012339
0.41297 15.70250 7.80186 -0.138833 0.281560 -0.235910
7.15248 4.40205 1.09546 -0.002746 -0.006187 -0.002148
1.40956 4.44878 7.09167 -0.000250 0.002588 0.003078
7.17866 15.76780 5.59188 0.034140 0.144186 0.003609
3.93523 15.04677 1.65795 0.028856 0.016375 0.011873
3.32384 4.42838 6.51242 0.000946 0.007097 -0.001488
5.23737 4.40756 1.68696 -0.003735 -0.005615 0.005471
5.83096 15.05337 1.13836 0.015949 0.017376 -0.002949
3.32025 4.40365 1.09746 -0.002084 -0.006502 -0.002153
5.24008 4.43876 7.09218 0.000235 -0.006857 0.003673
3.31214 19.12715 7.15778 -0.015686 0.212961 0.023021
3.39881 17.41171 7.03191 -0.169515 0.203608 0.128424
6.05967 17.19319 7.74913 -0.117953 -0.052338 0.074520
2.31193 17.24023 4.10350 -0.107734 0.057417 -0.091856
4.18093 17.23442 9.52601 0.143576 -0.082332 0.170036
1.06087 16.89320 6.11969 0.110218 -0.052146 -0.100434
3.29322 20.09758 7.20274 -0.011745 -0.175628 0.007687
4.37075 17.37735 5.30327 -0.255104 -0.570707 -0.258665
-----------------------------------------------------------------------------------
total drift: 0.051845 0.012149 0.039229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4615901307 eV
energy without entropy= -445.4159940275 energy(sigma->0) = -445.44639143
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.704
2 0.723 0.927 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.164 1.791
6 0.711 0.922 0.153 1.787
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 0.148 1.771
11 0.597 0.894 0.463 1.954
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.703
16 0.711 0.927 0.152 1.790
17 0.707 0.926 0.166 1.799
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.054 1.694
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.914 0.174 1.792
27 0.713 0.919 0.152 1.784
28 0.726 0.944 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.936 0.154 1.800
37 0.704 0.918 0.168 1.789
38 0.726 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.952 0.484 2.063
43 1.237 2.966 0.005 4.208
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.249 2.940 0.010 4.199
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.934 0.009 4.191
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 2.970 0.005 4.211
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.135 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.030 2.018 0.007 3.055
75 1.474 3.748 0.006 5.228
76 1.474 3.752 0.006 5.232
77 1.475 3.748 0.006 5.228
78 1.471 3.751 0.004 5.225
79 1.471 3.744 0.007 5.222
80 1.489 3.655 0.003 5.147
--------------------------------------------------
tot 61.83 110.31 5.01 177.15
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 812.847
User time (sec): 810.471
System time (sec): 2.376
Elapsed time (sec): 812.998
Maximum memory used (kb): 1604028.
Average memory used (kb): N/A
Minor page faults: 193297
Major page faults: 0
Voluntary context switches: 10410