iterations/neb0_image01_iter32_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:23:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.596 0.742- 63 1.00 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.622 0.740- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.05
74 0.470 0.684 0.633- 73 1.05 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.61
80 0.578 0.795 0.566- 79 1.61
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)
0.847823270 0.306661860 0.063423230
0.848039720 0.385028140 0.444735340
0.097689310 0.306685920 0.193202560
0.097968300 0.382913760 0.318094260
0.853437680 0.540667470 0.434810510
0.103441990 0.537170490 0.308923700
0.849267420 0.457981990 0.064953960
0.844257410 0.228855330 0.441945560
0.099151760 0.458167510 0.193096030
0.094276940 0.228207170 0.314255490
0.345403010 0.657372700 0.521046640
0.847730590 0.307306330 0.564244190
0.849067650 0.383019400 0.938964540
0.097818820 0.307375840 0.693093190
0.098928150 0.385275100 0.812086800
0.849277670 0.536804320 0.948710430
0.098349600 0.540735150 0.822395150
0.849736090 0.463890150 0.562964060
0.844197430 0.228107240 0.942710420
0.098627100 0.464100630 0.693363010
0.094209610 0.228869170 0.815016320
0.347619830 0.306612620 0.063434290
0.348379440 0.384862090 0.444404700
0.597736450 0.306552530 0.192991630
0.598455500 0.382753960 0.317781940
0.355668330 0.539178070 0.433287350
0.605112090 0.536927250 0.307389360
0.348744500 0.457865390 0.065540600
0.344407440 0.228762540 0.441898620
0.599579120 0.457916460 0.192460900
0.594344460 0.228094150 0.314041440
0.347884690 0.307198150 0.564256990
0.348451560 0.383017970 0.939228100
0.597833400 0.307392680 0.693276990
0.598747740 0.385222160 0.812615510
0.347196280 0.536546300 0.949884100
0.596557820 0.538965660 0.824486860
0.349100110 0.463455760 0.563774180
0.344053640 0.228059930 0.942798590
0.599618480 0.463675270 0.692797840
0.594108420 0.228860560 0.815150350
0.604364340 0.658175070 0.740932150
0.364334050 0.593439500 0.517889490
0.111462330 0.589525730 0.212960830
0.333395550 0.177636640 0.541587580
0.083205260 0.176556280 0.216022700
0.360986560 0.588569170 0.046059330
0.113683160 0.596010690 0.742234880
0.333161880 0.176436640 0.041097540
0.083398250 0.177865560 0.714973690
0.842651340 0.595756930 0.517345980
0.613605120 0.588787230 0.210505800
0.833354130 0.177786450 0.541787670
0.583383430 0.176408520 0.215906510
0.862049490 0.589138660 0.044399700
0.591383860 0.594039140 0.742679340
0.833408180 0.176508130 0.041076480
0.583329190 0.177887690 0.715031580
0.011674500 0.593069540 0.152582950
0.932649020 0.174517480 0.601974840
0.182232340 0.173091870 0.155853380
0.261247300 0.593138220 0.106051990
0.015059330 0.621742290 0.740062840
0.932326790 0.173154590 0.101396510
0.182748150 0.174531350 0.654874320
0.939949950 0.620858360 0.518392990
0.512429760 0.592829260 0.151351930
0.432612540 0.174360940 0.601815830
0.682320640 0.172996390 0.155637690
0.761946530 0.593186150 0.104722000
0.432209270 0.173008970 0.101274570
0.682692220 0.174607090 0.654911480
0.458215860 0.724957670 0.640090890
0.469646750 0.683896650 0.633410830
0.808097240 0.672220100 0.721493570
0.391510410 0.679966250 0.387720210
0.561952240 0.681114960 0.874892220
0.140223960 0.670718190 0.537499220
0.423217630 0.793394560 0.666531270
0.577625270 0.795430220 0.565682840
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)
0.84782327 0.30666186 0.06342323
0.84803972 0.38502814 0.44473534
0.09768931 0.30668592 0.19320256
0.09796830 0.38291376 0.31809426
0.85343768 0.54066747 0.43481051
0.10344199 0.53717049 0.30892370
0.84926742 0.45798199 0.06495396
0.84425741 0.22885533 0.44194556
0.09915176 0.45816751 0.19309603
0.09427694 0.22820717 0.31425549
0.34540301 0.65737270 0.52104664
0.84773059 0.30730633 0.56424419
0.84906765 0.38301940 0.93896454
0.09781882 0.30737584 0.69309319
0.09892815 0.38527510 0.81208680
0.84927767 0.53680432 0.94871043
0.09834960 0.54073515 0.82239515
0.84973609 0.46389015 0.56296406
0.84419743 0.22810724 0.94271042
0.09862710 0.46410063 0.69336301
0.09420961 0.22886917 0.81501632
0.34761983 0.30661262 0.06343429
0.34837944 0.38486209 0.44440470
0.59773645 0.30655253 0.19299163
0.59845550 0.38275396 0.31778194
0.35566833 0.53917807 0.43328735
0.60511209 0.53692725 0.30738936
0.34874450 0.45786539 0.06554060
0.34440744 0.22876254 0.44189862
0.59957912 0.45791646 0.19246090
0.59434446 0.22809415 0.31404144
0.34788469 0.30719815 0.56425699
0.34845156 0.38301797 0.93922810
0.59783340 0.30739268 0.69327699
0.59874774 0.38522216 0.81261551
0.34719628 0.53654630 0.94988410
0.59655782 0.53896566 0.82448686
0.34910011 0.46345576 0.56377418
0.34405364 0.22805993 0.94279859
0.59961848 0.46367527 0.69279784
0.59410842 0.22886056 0.81515035
0.60436434 0.65817507 0.74093215
0.36433405 0.59343950 0.51788949
0.11146233 0.58952573 0.21296083
0.33339555 0.17763664 0.54158758
0.08320526 0.17655628 0.21602270
0.36098656 0.58856917 0.04605933
0.11368316 0.59601069 0.74223488
0.33316188 0.17643664 0.04109754
0.08339825 0.17786556 0.71497369
0.84265134 0.59575693 0.51734598
0.61360512 0.58878723 0.21050580
0.83335413 0.17778645 0.54178767
0.58338343 0.17640852 0.21590651
0.86204949 0.58913866 0.04439970
0.59138386 0.59403914 0.74267934
0.83340818 0.17650813 0.04107648
0.58332919 0.17788769 0.71503158
0.01167450 0.59306954 0.15258295
0.93264902 0.17451748 0.60197484
0.18223234 0.17309187 0.15585338
0.26124730 0.59313822 0.10605199
0.01505933 0.62174229 0.74006284
0.93232679 0.17315459 0.10139651
0.18274815 0.17453135 0.65487432
0.93994995 0.62085836 0.51839299
0.51242976 0.59282926 0.15135193
0.43261254 0.17436094 0.60181583
0.68232064 0.17299639 0.15563769
0.76194653 0.59318615 0.10472200
0.43220927 0.17300897 0.10127457
0.68269222 0.17460709 0.65491148
0.45821586 0.72495767 0.64009089
0.46964675 0.68389665 0.63341083
0.80809724 0.67222010 0.72149357
0.39151041 0.67996625 0.38772021
0.56195224 0.68111496 0.87489222
0.14022396 0.67071819 0.53749922
0.42321763 0.79339456 0.66653127
0.57762527 0.79543022 0.56568284
position of ions in cartesian coordinates (Angst):
6.49695450 7.76657960 0.68733403
6.49861318 9.75129968 4.81971251
0.74860295 7.76718895 2.09378638
0.75074088 9.69775047 3.44727020
6.53997829 13.69305248 4.71215455
0.79268631 13.60448726 3.34788646
6.50802117 11.59894348 0.70392295
6.46962896 5.79603586 4.78947894
0.75980985 11.60364199 2.09263188
0.72245362 5.77962043 3.40566845
2.64685781 16.64875247 5.64671791
6.49624428 7.78290157 6.11486099
6.50649031 9.70042593 10.17580285
0.74959540 7.78466200 7.51123110
0.75809631 9.75755424 8.80079579
6.50809971 13.59521357 10.28142159
0.75366282 13.69476656 8.91251006
6.51161263 11.74857472 6.10098789
6.46916933 5.77708958 10.21639793
0.75578933 11.75390538 7.51415521
0.72193766 5.79638637 8.83254376
2.66384552 7.76533254 0.68745389
2.66966649 9.74709426 4.81612928
4.58051419 7.76381069 2.09150047
4.58602434 9.69370334 3.44388551
2.72552198 13.65533164 4.69564767
4.63703446 13.59832692 3.33125842
2.67246398 11.59599044 0.71028052
2.63922865 5.79368584 4.78897024
4.59463475 11.59728385 2.08574881
4.55452103 5.77675806 3.40334874
2.66587517 7.78016179 6.11499971
2.67021915 9.70038971 10.17865912
4.58125713 7.78508849 7.51322299
4.58826381 9.75621347 8.80652556
2.66059981 13.58867890 10.29414096
4.57148223 13.64995210 8.93517847
2.67518905 11.73757327 6.10976737
2.63651745 5.77589140 10.21735345
4.59493637 11.74313262 7.50803032
4.55271223 5.79616831 8.83399628
4.63130437 16.66907346 8.02967435
2.79192826 15.02956746 5.61250305
0.85414698 14.93044654 2.30791188
2.55484344 4.49886107 5.86932542
0.63761023 4.47149966 2.34109417
2.76627611 14.90622051 0.49915693
0.87116542 15.09468594 8.04379238
2.55305280 4.46846963 0.44538473
0.63908913 4.50465875 7.74835577
6.45732148 15.08825916 5.60661290
4.70211740 14.91174314 2.28130609
6.38607603 4.50265519 5.87149384
4.47052556 4.46775746 2.33983498
6.60597145 14.92064353 0.48117109
4.53183366 15.04475407 8.04860910
6.38649022 4.47028020 0.44515649
4.47010992 4.50521921 7.74898314
0.08946286 15.02019778 1.65358110
7.14698271 4.41986460 6.52375785
1.39646464 4.38375932 1.68902360
2.00196418 15.02193719 1.14931299
0.11540115 15.74636958 8.02025341
7.14451342 4.38534778 1.09886034
1.40041735 4.42021588 7.09704327
7.20293046 15.72398300 5.61795961
3.92680049 15.01411240 1.64024022
3.31515316 4.41590004 6.52203462
5.22869130 4.38134117 1.68668611
5.83887245 15.02315107 1.13489954
3.31206286 4.38165978 1.09753885
5.23153875 4.42213408 7.09744599
3.51135396 18.36042294 6.93683140
3.59895001 17.32050334 6.86443785
6.19252996 17.02478070 7.81901341
3.00018342 17.22096124 4.20182472
4.30629621 17.25005370 9.48143446
1.07455023 16.98674302 5.82501880
3.24315902 20.09366931 7.22337267
4.42640021 20.14522484 6.13045201
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088266E+04 (-0.1160568E+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 = 21726.12309260
-Hartree energ DENC = -35910.66733550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68212771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00379713
eigenvalues EBANDS = -536.96322811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.26580671 eV
energy without entropy = 2088.26200958 energy(sigma->0) = 2088.26454100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229379E+04 (-0.2141911E+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 = 21726.12309260
-Hartree energ DENC = -35910.66733550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68212771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662615
eigenvalues EBANDS = -2766.34542154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.11355769 eV
energy without entropy = -141.12018385 energy(sigma->0) = -141.11576641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3206257E+03 (-0.3171594E+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 = 21726.12309260
-Hartree energ DENC = -35910.66733550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68212771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00742377
eigenvalues EBANDS = -3086.95711973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.73930580 eV
energy without entropy = -461.73188203 energy(sigma->0) = -461.73683121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1337157E+02 (-0.1317592E+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 = 21726.12309260
-Hartree energ DENC = -35910.66733550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68212771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02223474
eigenvalues EBANDS = -3100.31388018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.11087723 eV
energy without entropy = -475.08864249 energy(sigma->0) = -475.10346565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4929667E+00 (-0.4912210E+00)
number of electron 325.9999993 magnetization
augmentation part 12.3604330 magnetization
Broyden mixing:
rms(total) = 0.43466E+01 rms(broyden)= 0.43435E+01
rms(prec ) = 0.45540E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -35910.66733550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68212771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01260475
eigenvalues EBANDS = -3100.81647689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60384394 eV
energy without entropy = -475.59123919 energy(sigma->0) = -475.59964236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1722755E+02 (-0.2390380E+02)
number of electron 325.9999945 magnetization
augmentation part 7.8704628 magnetization
Broyden mixing:
rms(total) = 0.41163E+01 rms(broyden)= 0.41143E+01
rms(prec ) = 0.45148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36294.92129300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08484062
PAW double counting = 19959.05376152 -19290.71643996
entropy T*S EENTRO = 0.02934034
eigenvalues EBANDS = -2719.91146716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.37629082 eV
energy without entropy = -458.40563116 energy(sigma->0) = -458.38607093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8316383E+01 (-0.4291410E+01)
number of electron 326.0000008 magnetization
augmentation part 9.4166134 magnetization
Broyden mixing:
rms(total) = 0.20030E+01 rms(broyden)= 0.20005E+01
rms(prec ) = 0.21012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
1.1545 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36336.55274176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44272554
PAW double counting = 23584.00386035 -22913.59281226
entropy T*S EENTRO = -0.02991881
eigenvalues EBANDS = -2670.33598805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.05990819 eV
energy without entropy = -450.02998937 energy(sigma->0) = -450.04993525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4540503E+01 (-0.8290821E+00)
number of electron 326.0000005 magnetization
augmentation part 9.5244056 magnetization
Broyden mixing:
rms(total) = 0.11548E+01 rms(broyden)= 0.11547E+01
rms(prec ) = 0.12586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
0.4262 0.9330 2.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36381.17505306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00551057
PAW double counting = 29027.15869372 -28357.53029840
entropy T*S EENTRO = -0.00742347
eigenvalues EBANDS = -2624.97580146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51940530 eV
energy without entropy = -445.51198182 energy(sigma->0) = -445.51693080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1062428E+01 (-0.2618322E+01)
number of electron 325.9999954 magnetization
augmentation part 8.8848378 magnetization
Broyden mixing:
rms(total) = 0.99772E+00 rms(broyden)= 0.98971E+00
rms(prec ) = 0.10369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
2.0107 0.9635 0.3955 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36417.00159499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47363435
PAW double counting = 34742.64730354 -34074.09777505
entropy T*S EENTRO = 0.02733137
eigenvalues EBANDS = -2595.63569915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.58183313 eV
energy without entropy = -446.60916450 energy(sigma->0) = -446.59094359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5156928E+00 (-0.1605092E+00)
number of electron 325.9999955 magnetization
augmentation part 8.8552728 magnetization
Broyden mixing:
rms(total) = 0.90283E+00 rms(broyden)= 0.90257E+00
rms(prec ) = 0.94974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
1.7629 0.9693 0.4352 0.8407 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36417.34647427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62802578
PAW double counting = 34895.29164354 -34226.54064142
entropy T*S EENTRO = 0.02932473
eigenvalues EBANDS = -2595.13298549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06614033 eV
energy without entropy = -446.09546506 energy(sigma->0) = -446.07591524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1179393E+01 (-0.1824917E+00)
number of electron 325.9999960 magnetization
augmentation part 8.9624308 magnetization
Broyden mixing:
rms(total) = 0.57191E+00 rms(broyden)= 0.57165E+00
rms(prec ) = 0.60957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
1.7447 1.7447 1.3265 0.8733 0.4425 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36411.27289617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77117660
PAW double counting = 33973.53675060 -33304.08457770
entropy T*S EENTRO = 0.00326492
eigenvalues EBANDS = -2599.84543195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88674690 eV
energy without entropy = -444.89001182 energy(sigma->0) = -444.88783521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6319425E-01 (-0.7122510E+00)
number of electron 326.0000021 magnetization
augmentation part 9.7466965 magnetization
Broyden mixing:
rms(total) = 0.13917E+01 rms(broyden)= 0.13808E+01
rms(prec ) = 0.15214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
2.3510 1.0776 1.0776 0.8459 0.8459 0.4207 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36421.75034904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84517670
PAW double counting = 33890.97786517 -33221.08789889
entropy T*S EENTRO = 0.01590327
eigenvalues EBANDS = -2589.95560516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94994115 eV
energy without entropy = -444.96584442 energy(sigma->0) = -444.95524224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4575157E+00 (-0.6522865E+00)
number of electron 325.9999961 magnetization
augmentation part 9.0075634 magnetization
Broyden mixing:
rms(total) = 0.37943E+00 rms(broyden)= 0.35177E+00
rms(prec ) = 0.39091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
2.3763 1.1253 1.1253 0.7496 0.7496 0.4439 0.5803 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36421.71203028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96669559
PAW double counting = 34705.45031875 -34035.85044403
entropy T*S EENTRO = 0.00376285
eigenvalues EBANDS = -2590.35569511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49242542 eV
energy without entropy = -444.49618828 energy(sigma->0) = -444.49367971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3620346E-01 (-0.1529558E-01)
number of electron 325.9999961 magnetization
augmentation part 8.9860169 magnetization
Broyden mixing:
rms(total) = 0.34447E+00 rms(broyden)= 0.34326E+00
rms(prec ) = 0.38384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
2.3314 1.1799 1.1799 0.8110 0.8110 0.7161 0.7161 0.4162 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36424.55970110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90429588
PAW double counting = 34722.61268233 -34053.00783098
entropy T*S EENTRO = 0.02005952
eigenvalues EBANDS = -2587.50310135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52862889 eV
energy without entropy = -444.54868841 energy(sigma->0) = -444.53531539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1395325E+00 (-0.2267162E-02)
number of electron 325.9999967 magnetization
augmentation part 9.0636795 magnetization
Broyden mixing:
rms(total) = 0.17602E+00 rms(broyden)= 0.17572E+00
rms(prec ) = 0.19803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
2.3972 1.6757 1.6757 0.9178 0.9178 0.8009 0.8009 0.5614 0.4244 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36428.69047769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91563739
PAW double counting = 34710.69308091 -34041.03997469
entropy T*S EENTRO = -0.02200372
eigenvalues EBANDS = -2583.25032545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38909643 eV
energy without entropy = -444.36709271 energy(sigma->0) = -444.38176186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8823023E-02 (-0.1460088E-02)
number of electron 325.9999972 magnetization
augmentation part 9.1297715 magnetization
Broyden mixing:
rms(total) = 0.55583E-01 rms(broyden)= 0.53010E-01
rms(prec ) = 0.58704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
2.5118 1.8438 1.8438 0.9989 0.9989 0.7911 0.7911 0.7343 0.7343 0.4243
0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36434.23066187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02719169
PAW double counting = 34795.75940758 -34126.11733458
entropy T*S EENTRO = -0.02742506
eigenvalues EBANDS = -2577.79641798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38027341 eV
energy without entropy = -444.35284835 energy(sigma->0) = -444.37113172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1521824E-01 (-0.2387553E-02)
number of electron 325.9999973 magnetization
augmentation part 9.1447510 magnetization
Broyden mixing:
rms(total) = 0.25168E-01 rms(broyden)= 0.23828E-01
rms(prec ) = 0.24939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.5108 2.2118 1.5831 1.5831 0.8715 0.8715 0.8735 0.8735 0.7083 0.7083
0.4244 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36439.09186615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15636452
PAW double counting = 34872.86232030 -34203.23890076
entropy T*S EENTRO = -0.02105005
eigenvalues EBANDS = -2573.06732631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39549165 eV
energy without entropy = -444.37444160 energy(sigma->0) = -444.38847496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7828626E-02 (-0.3350822E-03)
number of electron 325.9999974 magnetization
augmentation part 9.1555631 magnetization
Broyden mixing:
rms(total) = 0.38580E-01 rms(broyden)= 0.38260E-01
rms(prec ) = 0.42063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.4952 2.2425 1.5649 1.5649 1.0014 1.0014 0.8617 0.8617 0.6743 0.6743
0.6020 0.4244 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36441.40580564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18997327
PAW double counting = 34890.84103791 -34221.22031212
entropy T*S EENTRO = -0.01888226
eigenvalues EBANDS = -2570.79429824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40332027 eV
energy without entropy = -444.38443801 energy(sigma->0) = -444.39702619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2601946E-03 (-0.1482959E-03)
number of electron 325.9999973 magnetization
augmentation part 9.1437789 magnetization
Broyden mixing:
rms(total) = 0.89482E-02 rms(broyden)= 0.87078E-02
rms(prec ) = 0.96555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
2.6547 1.8758 1.8758 1.2319 1.2319 0.9007 0.9007 0.9793 0.9793 0.7496
0.7496 0.4244 0.6277 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36442.27550930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21874864
PAW double counting = 34906.09813820 -34236.49073454
entropy T*S EENTRO = -0.02062084
eigenvalues EBANDS = -2569.93804905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40306008 eV
energy without entropy = -444.38243924 energy(sigma->0) = -444.39618647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8543318E-03 (-0.3777846E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1403285 magnetization
Broyden mixing:
rms(total) = 0.55806E-02 rms(broyden)= 0.55376E-02
rms(prec ) = 0.62620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.7010 2.1007 2.1007 1.7059 1.7059 1.1919 0.8595 0.8595 0.8927 0.8927
0.3196 0.4245 0.7082 0.7082 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36443.16023394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24543910
PAW double counting = 34918.65386096 -34249.05457040
entropy T*S EENTRO = -0.02099682
eigenvalues EBANDS = -2569.07238012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40391441 eV
energy without entropy = -444.38291759 energy(sigma->0) = -444.39691547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1739590E-02 (-0.4396852E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1495073 magnetization
Broyden mixing:
rms(total) = 0.21492E-01 rms(broyden)= 0.21397E-01
rms(prec ) = 0.23980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.2794 2.2794 2.3315 1.9119 1.3789 1.3789 1.1060 0.9808 0.9808 0.8094
0.8094 0.6817 0.6817 0.6095 0.4244 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36444.54047578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25073099
PAW double counting = 34906.76461555 -34237.16320482
entropy T*S EENTRO = -0.01936571
eigenvalues EBANDS = -2567.70292103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40565400 eV
energy without entropy = -444.38628829 energy(sigma->0) = -444.39919876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4120980E-03 (-0.2112021E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1413226 magnetization
Broyden mixing:
rms(total) = 0.31314E-02 rms(broyden)= 0.26060E-02
rms(prec ) = 0.31415E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.8906 2.3331 2.0430 2.0430 1.3253 1.3253 1.1993 1.0157 1.0157 0.8296
0.8296 0.3196 0.4244 0.6817 0.6817 0.7359 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36444.52091113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25208986
PAW double counting = 34903.36164420 -34233.76297402
entropy T*S EENTRO = -0.02099672
eigenvalues EBANDS = -2567.71906090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40524190 eV
energy without entropy = -444.38424519 energy(sigma->0) = -444.39824300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8112716E-03 (-0.2773783E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1410574 magnetization
Broyden mixing:
rms(total) = 0.25222E-02 rms(broyden)= 0.24907E-02
rms(prec ) = 0.28069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.8533 2.4460 1.9621 1.9621 1.3863 1.3863 1.1530 0.9607 0.9607 0.3196
0.4244 0.7742 0.7742 0.7533 0.7533 0.7281 0.7281 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36445.16603541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26095160
PAW double counting = 34906.94940802 -34237.35257265
entropy T*S EENTRO = -0.02099701
eigenvalues EBANDS = -2567.08177452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40605317 eV
energy without entropy = -444.38505616 energy(sigma->0) = -444.39905417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2007091E-03 (-0.2901532E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1396887 magnetization
Broyden mixing:
rms(total) = 0.30996E-02 rms(broyden)= 0.30806E-02
rms(prec ) = 0.35099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
3.4069 2.5052 1.7521 1.7521 1.6007 1.6007 1.2008 1.2008 0.8387 0.8387
0.9842 0.9842 0.3196 0.4244 0.8905 0.8905 0.6843 0.6843 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36445.38078628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26368259
PAW double counting = 34909.08715748 -34239.49070179
entropy T*S EENTRO = -0.02120216
eigenvalues EBANDS = -2566.86937054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40625388 eV
energy without entropy = -444.38505173 energy(sigma->0) = -444.39918650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4532454E-03 (-0.1061056E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1413780 magnetization
Broyden mixing:
rms(total) = 0.26161E-02 rms(broyden)= 0.25828E-02
rms(prec ) = 0.29129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
4.2867 2.6298 2.1355 2.1355 1.3944 1.3944 1.4838 1.0809 1.0809 1.0614
0.8387 0.8387 0.9144 0.9144 0.3196 0.4244 0.6810 0.6810 0.6168 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36445.98628609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26605754
PAW double counting = 34909.54553645 -34239.94753112
entropy T*S EENTRO = -0.02079498
eigenvalues EBANDS = -2566.26865573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40670713 eV
energy without entropy = -444.38591214 energy(sigma->0) = -444.39977547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1865631E-03 (-0.3006044E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1407769 magnetization
Broyden mixing:
rms(total) = 0.89486E-03 rms(broyden)= 0.88568E-03
rms(prec ) = 0.10039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
4.9377 2.4794 2.4794 2.1106 2.1106 1.4043 1.4043 1.0555 1.0555 1.0418
0.9621 0.9621 0.8351 0.8351 0.3196 0.4244 0.6863 0.6863 0.7694 0.7694
0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36446.26227647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26687411
PAW double counting = 34909.43214770 -34239.83417681
entropy T*S EENTRO = -0.02099734
eigenvalues EBANDS = -2565.99343169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40689369 eV
energy without entropy = -444.38589635 energy(sigma->0) = -444.39989458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5973850E-04 (-0.1272937E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1406506 magnetization
Broyden mixing:
rms(total) = 0.62023E-03 rms(broyden)= 0.61660E-03
rms(prec ) = 0.66803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
5.3435 2.5147 2.5147 2.0760 2.0760 1.4816 1.4816 1.0773 1.0773 1.1771
1.0565 1.0565 0.8321 0.8321 0.3196 0.4244 0.8342 0.8342 0.6846 0.6846
0.6160 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36446.37953978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26760078
PAW double counting = 34909.61408034 -34240.01657407
entropy T*S EENTRO = -0.02106435
eigenvalues EBANDS = -2565.87642316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40695343 eV
energy without entropy = -444.38588908 energy(sigma->0) = -444.39993198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3100091E-04 (-0.4375565E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1405801 magnetization
Broyden mixing:
rms(total) = 0.46967E-03 rms(broyden)= 0.46611E-03
rms(prec ) = 0.50781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
6.0862 2.7169 2.7169 2.0236 2.0236 1.8581 1.4544 1.4544 1.0589 1.0589
1.0609 1.0609 0.8350 0.8350 0.9515 0.9515 0.3196 0.4244 0.6855 0.6855
0.6159 0.7925 0.7925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36446.43416678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26746408
PAW double counting = 34908.52631961 -34238.92873431
entropy T*S EENTRO = -0.02111413
eigenvalues EBANDS = -2565.82171972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40698443 eV
energy without entropy = -444.38587030 energy(sigma->0) = -444.39994639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2600401E-04 (-0.2379707E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1405741 magnetization
Broyden mixing:
rms(total) = 0.41038E-03 rms(broyden)= 0.40982E-03
rms(prec ) = 0.44489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
6.7128 2.7674 2.7674 2.2793 1.9590 1.9590 1.4651 1.4651 1.0648 1.0648
1.0663 1.0663 0.8349 0.8349 0.3196 0.4244 0.8967 0.8967 0.9239 0.9239
0.6846 0.6846 0.6158 0.7545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36446.48891329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26734013
PAW double counting = 34908.09140245 -34238.49342869
entropy T*S EENTRO = -0.02111587
eigenvalues EBANDS = -2565.76726195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40701043 eV
energy without entropy = -444.38589456 energy(sigma->0) = -444.39997181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8404284E-05 (-0.1022141E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1405741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.12309260
-Hartree energ DENC = -36446.50137346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26687212
PAW double counting = 34907.66104115 -34238.06273382
entropy T*S EENTRO = -0.02106564
eigenvalues EBANDS = -2565.75472600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40701884 eV
energy without entropy = -444.38595320 energy(sigma->0) = -444.39999696
--------------------------------------------------------------------------------------------------------
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 -89.5535 2 -89.6040 3 -89.5551 4 -89.5678 5 -89.6984
6 -89.7214 7 -89.4332 8 -89.9009 9 -89.4383 10 -89.8932
11 -90.5623 12 -89.5291 13 -89.5683 14 -89.5303 15 -89.6071
16 -89.6980 17 -89.6896 18 -89.5422 19 -89.8914 20 -89.5421
21 -89.9006 22 -89.5524 23 -89.6123 24 -89.5529 25 -89.5659
26 -89.8478 27 -89.6719 28 -89.4094 29 -89.9029 30 -89.4157
31 -89.8928 32 -89.5323 33 -89.5668 34 -89.5337 35 -89.6150
36 -89.6511 37 -89.8318 38 -89.5730 39 -89.8919 40 -89.5724
41 -89.9013 42 -90.5579 43 -76.5592 44 -76.5679 45 -76.6962
46 -76.7008 47 -76.4983 48 -76.3357 49 -76.7008 50 -76.6973
51 -76.2997 52 -76.5156 53 -76.6943 54 -76.6980 55 -76.5306
56 -76.5335 57 -76.6994 58 -76.6952 59 -39.7786 60 -40.0014
61 -40.0345 62 -39.7189 63 -40.0329 64 -40.0310 65 -40.0057
66 -40.1870 67 -39.6934 68 -40.0059 69 -40.0313 70 -39.6869
71 -40.0339 72 -40.0021 73 -38.6441 74 -68.4770 75 -80.9660
76 -80.6274 77 -80.6263 78 -81.0130 79 -80.0912 80 -79.8502
E-fermi : -0.5060 XC(G=0): -5.5695 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2957 2.00000
2 -25.2575 2.00000
3 -24.6805 2.00000
4 -24.6572 2.00000
5 -24.3652 2.00000
6 -21.4366 2.00000
7 -21.3934 2.00000
8 -21.3305 2.00000
9 -20.9705 2.00000
10 -20.9044 2.00000
11 -20.9041 2.00000
12 -20.8997 2.00000
13 -20.8995 2.00000
14 -20.7635 2.00000
15 -20.7290 2.00000
16 -20.6971 2.00000
17 -20.5926 2.00000
18 -20.5674 2.00000
19 -20.5167 2.00000
20 -20.4633 2.00000
21 -20.4022 2.00000
22 -20.1877 2.00000
23 -16.5158 2.00000
24 -12.0793 2.00000
25 -11.4139 2.00000
26 -11.0919 2.00000
27 -11.0029 2.00000
28 -10.7162 2.00000
29 -10.6961 2.00000
30 -10.4551 2.00000
31 -10.3984 2.00000
32 -10.1968 2.00000
33 -10.1604 2.00000
34 -10.0582 2.00000
35 -10.0425 2.00000
36 -9.9550 2.00000
37 -9.9530 2.00000
38 -9.8110 2.00000
39 -9.7770 2.00000
40 -9.7616 2.00000
41 -9.4888 2.00000
42 -9.4464 2.00000
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44 -9.3507 2.00000
45 -9.2110 2.00000
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48 -8.8802 2.00000
49 -8.8065 2.00000
50 -8.6681 2.00000
51 -8.6008 2.00000
52 -8.4685 2.00000
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55 -8.1275 2.00000
56 -8.0492 2.00000
57 -7.8999 2.00000
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60 -7.5274 2.00000
61 -7.4553 2.00000
62 -7.4192 2.00000
63 -7.3502 2.00000
64 -7.3306 2.00000
65 -7.1483 2.00000
66 -7.0746 2.00000
67 -6.9843 2.00000
68 -6.9126 2.00000
69 -6.8560 2.00000
70 -6.7663 2.00000
71 -6.7277 2.00000
72 -6.7061 2.00000
73 -6.6409 2.00000
74 -6.5646 2.00000
75 -6.5580 2.00000
76 -6.4977 2.00000
77 -6.4240 2.00000
78 -6.3225 2.00000
79 -6.1491 2.00000
80 -6.0825 2.00000
81 -6.0243 2.00000
82 -5.9429 2.00000
83 -5.8095 2.00000
84 -5.7881 2.00000
85 -5.6196 2.00000
86 -5.5744 2.00000
87 -5.5186 2.00000
88 -5.4759 2.00000
89 -5.4286 2.00000
90 -5.4172 2.00000
91 -5.2965 2.00000
92 -5.2367 2.00000
93 -5.2077 2.00000
94 -5.1617 2.00000
95 -5.0705 2.00000
96 -4.9275 2.00000
97 -4.9048 2.00000
98 -4.8375 2.00000
99 -4.7599 2.00000
100 -4.7287 2.00000
101 -4.7239 2.00000
102 -4.7231 2.00000
103 -4.5730 2.00000
104 -4.5474 2.00000
105 -4.4991 2.00000
106 -4.4490 2.00000
107 -4.4395 2.00000
108 -4.4214 2.00000
109 -4.3970 2.00000
110 -4.3882 2.00000
111 -4.3566 2.00000
112 -4.3134 2.00000
113 -4.3013 2.00000
114 -4.2837 2.00000
115 -4.2323 2.00000
116 -4.1702 2.00000
117 -4.1417 2.00000
118 -4.1291 2.00000
119 -4.0755 2.00000
120 -3.9499 2.00000
121 -3.9151 2.00000
122 -3.8957 2.00000
123 -3.8159 2.00000
124 -3.8136 2.00000
125 -3.7433 2.00000
126 -3.5146 2.00000
127 -3.4622 2.00000
128 -3.4414 2.00000
129 -3.4341 2.00000
130 -3.3512 2.00000
131 -3.2853 2.00000
132 -3.2560 2.00000
133 -3.2010 2.00000
134 -3.1855 2.00000
135 -3.1726 2.00000
136 -2.9145 2.00000
137 -2.8768 2.00000
138 -2.5963 2.00000
139 -2.3956 2.00000
140 -2.3695 2.00000
141 -2.3687 2.00000
142 -2.2844 2.00000
143 -2.2079 2.00000
144 -2.1842 2.00000
145 -2.0615 2.00000
146 -2.0532 2.00000
147 -2.0380 2.00000
148 -2.0111 2.00000
149 -1.9718 2.00000
150 -1.9625 2.00000
151 -1.9380 2.00000
152 -1.8848 2.00000
153 -1.8344 2.00000
154 -1.8083 2.00000
155 -1.6800 2.00000
156 -1.6643 2.00000
157 -1.5240 2.00000
158 -1.5098 2.00000
159 -1.3855 2.00000
160 -1.1726 2.00003
161 -0.9808 2.00399
162 -0.7144 2.05788
163 -0.4305 0.40843
164 -0.3952 0.20344
165 0.5843 -0.00000
166 0.9075 -0.00000
167 0.9130 -0.00000
168 0.9746 -0.00000
169 0.9825 -0.00000
170 0.9877 -0.00000
171 1.1560 -0.00000
172 1.1837 -0.00000
173 1.2074 -0.00000
174 1.2735 -0.00000
175 1.3205 -0.00000
176 1.4845 -0.00000
177 1.4989 -0.00000
178 1.6481 -0.00000
179 1.7954 -0.00000
180 1.8359 -0.00000
181 1.9670 -0.00000
182 1.9697 -0.00000
183 2.3395 -0.00000
184 2.3457 -0.00000
185 2.4245 -0.00000
186 2.4936 -0.00000
187 2.5078 -0.00000
188 2.5402 -0.00000
189 2.6670 -0.00000
190 2.7197 -0.00000
191 2.7290 -0.00000
192 2.7595 -0.00000
193 2.7915 -0.00000
194 2.8031 -0.00000
195 2.8157 -0.00000
196 3.0865 -0.00000
197 3.0947 -0.00000
198 3.1621 -0.00000
199 3.2531 -0.00000
200 3.4373 -0.00000
201 3.4431 -0.00000
202 3.4483 -0.00000
203 3.4794 -0.00000
204 3.4827 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2922 2.00000
2 -25.2597 2.00000
3 -24.6800 2.00000
4 -24.6567 2.00000
5 -24.3645 2.00000
6 -21.2791 2.00000
7 -21.2775 2.00000
8 -21.2461 2.00000
9 -21.2444 2.00000
10 -21.1671 2.00000
11 -21.1487 2.00000
12 -20.9700 2.00000
13 -20.6882 2.00000
14 -20.6131 2.00000
15 -20.5844 2.00000
16 -20.5823 2.00000
17 -20.5597 2.00000
18 -20.5441 2.00000
19 -20.5420 2.00000
20 -20.5146 2.00000
21 -20.3616 2.00000
22 -20.3285 2.00000
23 -16.5153 2.00000
24 -11.5562 2.00000
25 -11.5426 2.00000
26 -10.9687 2.00000
27 -10.9146 2.00000
28 -10.7614 2.00000
29 -10.6592 2.00000
30 -10.5541 2.00000
31 -10.5384 2.00000
32 -10.5171 2.00000
33 -10.3778 2.00000
34 -10.3136 2.00000
35 -10.2349 2.00000
36 -10.1054 2.00000
37 -10.0359 2.00000
38 -10.0004 2.00000
39 -9.9624 2.00000
40 -9.5899 2.00000
41 -9.5499 2.00000
42 -9.4029 2.00000
43 -9.3495 2.00000
44 -9.2762 2.00000
45 -9.2167 2.00000
46 -9.1147 2.00000
47 -9.1124 2.00000
48 -9.0673 2.00000
49 -9.0346 2.00000
50 -8.5838 2.00000
51 -8.4403 2.00000
52 -8.3790 2.00000
53 -8.1755 2.00000
54 -8.1721 2.00000
55 -8.0923 2.00000
56 -8.0285 2.00000
57 -8.0017 2.00000
58 -7.7971 2.00000
59 -7.5919 2.00000
60 -7.3580 2.00000
61 -7.3177 2.00000
62 -7.2511 2.00000
63 -7.2475 2.00000
64 -7.1707 2.00000
65 -7.1389 2.00000
66 -7.1151 2.00000
67 -7.0290 2.00000
68 -6.9163 2.00000
69 -6.8929 2.00000
70 -6.7263 2.00000
71 -6.5962 2.00000
72 -6.4964 2.00000
73 -6.4016 2.00000
74 -6.3772 2.00000
75 -6.2798 2.00000
76 -6.1345 2.00000
77 -5.9680 2.00000
78 -5.8438 2.00000
79 -5.8248 2.00000
80 -5.7992 2.00000
81 -5.7415 2.00000
82 -5.7159 2.00000
83 -5.6428 2.00000
84 -5.6209 2.00000
85 -5.5903 2.00000
86 -5.5067 2.00000
87 -5.4370 2.00000
88 -5.3990 2.00000
89 -5.2597 2.00000
90 -5.1956 2.00000
91 -5.1797 2.00000
92 -5.1647 2.00000
93 -5.0983 2.00000
94 -5.0966 2.00000
95 -5.0837 2.00000
96 -4.9664 2.00000
97 -4.9520 2.00000
98 -4.9359 2.00000
99 -4.8951 2.00000
100 -4.8421 2.00000
101 -4.7753 2.00000
102 -4.7388 2.00000
103 -4.7128 2.00000
104 -4.6788 2.00000
105 -4.6489 2.00000
106 -4.6158 2.00000
107 -4.5612 2.00000
108 -4.5064 2.00000
109 -4.4429 2.00000
110 -4.4223 2.00000
111 -4.3591 2.00000
112 -4.3402 2.00000
113 -4.3009 2.00000
114 -4.2937 2.00000
115 -4.2725 2.00000
116 -4.2231 2.00000
117 -4.1877 2.00000
118 -4.0995 2.00000
119 -4.0654 2.00000
120 -4.0218 2.00000
121 -3.9622 2.00000
122 -3.9426 2.00000
123 -3.8374 2.00000
124 -3.7936 2.00000
125 -3.7042 2.00000
126 -3.6752 2.00000
127 -3.6312 2.00000
128 -3.6260 2.00000
129 -3.5547 2.00000
130 -3.5474 2.00000
131 -3.4207 2.00000
132 -3.3778 2.00000
133 -3.2112 2.00000
134 -3.1786 2.00000
135 -3.0869 2.00000
136 -3.0621 2.00000
137 -2.9886 2.00000
138 -2.9876 2.00000
139 -2.8284 2.00000
140 -2.8119 2.00000
141 -2.8018 2.00000
142 -2.7576 2.00000
143 -2.6515 2.00000
144 -2.6013 2.00000
145 -2.5860 2.00000
146 -2.4454 2.00000
147 -2.3787 2.00000
148 -2.3679 2.00000
149 -2.1921 2.00000
150 -2.0534 2.00000
151 -2.0498 2.00000
152 -1.9522 2.00000
153 -1.9374 2.00000
154 -1.9031 2.00000
155 -1.8932 2.00000
156 -1.7638 2.00000
157 -1.7557 2.00000
158 -1.6698 2.00000
159 -1.6472 2.00000
160 -1.5890 2.00000
161 -1.5745 2.00000
162 -1.4377 2.00000
163 -1.4256 2.00000
164 -0.4292 0.40015
165 0.6474 -0.00000
166 0.6526 -0.00000
167 1.1226 -0.00000
168 1.1239 -0.00000
169 1.8192 -0.00000
170 1.8262 -0.00000
171 1.8831 -0.00000
172 1.8908 -0.00000
173 1.9100 -0.00000
174 1.9173 -0.00000
175 2.0704 -0.00000
176 2.0733 -0.00000
177 2.2660 -0.00000
178 2.2760 -0.00000
179 2.4606 -0.00000
180 2.4688 -0.00000
181 2.5373 -0.00000
182 2.5441 -0.00000
183 2.6379 -0.00000
184 2.6506 -0.00000
185 2.6620 -0.00000
186 2.6736 -0.00000
187 2.6761 -0.00000
188 2.6866 -0.00000
189 2.8771 -0.00000
190 2.8788 -0.00000
191 2.9128 -0.00000
192 2.9175 -0.00000
193 3.0894 -0.00000
194 3.1082 -0.00000
195 3.6147 -0.00000
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198 3.6979 -0.00000
199 3.7654 -0.00000
200 3.7678 -0.00000
201 3.7797 -0.00000
202 3.7872 -0.00000
203 3.8948 -0.00000
204 3.9071 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2951 2.00000
2 -25.2569 2.00000
3 -24.6802 2.00000
4 -24.6570 2.00000
5 -24.3650 2.00000
6 -21.4199 2.00000
7 -21.4110 2.00000
8 -21.3300 2.00000
9 -20.9697 2.00000
10 -20.9039 2.00000
11 -20.9036 2.00000
12 -20.9000 2.00000
13 -20.8997 2.00000
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16 -20.7011 2.00000
17 -20.5934 2.00000
18 -20.5656 2.00000
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20 -20.4413 2.00000
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25 -11.8001 2.00000
26 -11.2013 2.00000
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106 -4.5116 2.00000
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118 -4.1157 2.00000
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120 -4.0342 2.00000
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122 -3.9674 2.00000
123 -3.7350 2.00000
124 -3.6967 2.00000
125 -3.3677 2.00000
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127 -3.3152 2.00000
128 -3.3005 2.00000
129 -3.1870 2.00000
130 -3.1757 2.00000
131 -3.1551 2.00000
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133 -3.1338 2.00000
134 -3.0937 2.00000
135 -2.8803 2.00000
136 -2.8690 2.00000
137 -2.6946 2.00000
138 -2.6682 2.00000
139 -2.6091 2.00000
140 -2.5491 2.00000
141 -2.5009 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27733.39713-33116.28164 27108.94209 51.44694 -44.75232 -158.38269
Hartree 32147.30023-26849.38732 31148.54515 44.61075 -46.61246 -97.80442
E(xc) -1327.74813 -1329.41782 -1327.23317 0.03241 0.04936 -0.22002
Local -64122.94154 55685.60324-62490.25095 -105.42860 92.43997 230.81663
n-local 898.89218 907.14763 908.06844 -1.47664 0.03818 -0.13561
augment -27.60789 -17.16258 -25.04225 0.43339 0.12726 5.51485
Kinetic 4550.57066 4556.19314 4512.62532 10.43862 -1.73731 18.66545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5807075 -18.7486927 -19.7887097 0.0568777 -0.4473204 -1.5458072
in kB -2.7276297 -14.2819515 -15.0741920 0.0433270 -0.3407496 -1.1775298
external PRESSURE = -10.6945911 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.852E+02 0.315E+02 -.453E+02 0.861E+02 -.360E+02 0.512E+01 -.844E+00 0.451E+01 -.648E-04 -.433E-03 -.765E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 -.346E-04 0.296E-03 -.640E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 -.378E-04 0.173E-03 -.135E-04
0.420E+02 -.851E+02 -.288E+02 -.471E+02 0.862E+02 0.333E+02 0.510E+01 -.103E+01 -.448E+01 -.332E-04 -.407E-03 0.346E-04
0.424E+02 -.116E+03 -.169E+02 -.473E+02 0.120E+03 0.166E+02 0.559E+01 -.512E+01 0.317E+00 -.675E-04 -.442E-03 0.393E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.828E+00 -.470E+01 -.232E-04 0.165E-03 -.263E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.335E-04 0.289E-03 0.553E-04
-.428E+02 -.115E+03 0.172E+02 0.488E+02 0.121E+03 -.170E+02 -.601E+01 -.543E+01 -.245E+00 0.123E-03 -.393E-03 -.820E-06
0.380E+02 -.819E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.515E+01 -.933E+00 0.439E+01 -.856E-04 -.382E-03 -.855E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.459E-04 0.295E-03 -.149E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 -.415E-04 0.174E-03 -.939E-05
0.347E+02 -.846E+02 -.328E+02 -.397E+02 0.855E+02 0.372E+02 0.503E+01 -.922E+00 -.441E+01 -.582E-04 -.409E-03 -.488E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 -.517E-04 0.166E-03 -.484E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 -.629E-04 0.290E-03 0.795E-04
0.103E+02 -.140E+03 -.815E+01 -.108E+02 0.146E+03 0.860E+01 0.540E+00 -.659E+01 -.452E+00 0.120E-04 -.991E-03 0.362E-04
0.631E+01 -.488E+03 -.590E+01 -.571E+01 0.485E+03 0.545E+01 -.607E+00 0.329E+01 0.535E+00 0.335E-04 -.264E-02 0.987E-04
-.207E+03 -.745E+03 -.525E+02 0.248E+03 0.758E+03 0.459E+02 -.410E+02 -.130E+02 0.656E+01 -.176E-03 -.335E-02 0.690E-03
-.529E+02 -.772E+03 0.324E+03 0.640E+02 0.790E+03 -.367E+03 -.111E+02 -.181E+02 0.432E+02 -.860E-04 -.291E-02 -.795E-03
0.510E+02 -.778E+03 -.324E+03 -.611E+02 0.796E+03 0.368E+03 0.101E+02 -.180E+02 -.432E+02 0.320E-03 -.271E-02 0.828E-03
0.203E+03 -.745E+03 0.560E+02 -.244E+03 0.757E+03 -.504E+02 0.409E+02 -.125E+02 -.564E+01 0.196E-03 -.361E-02 -.332E-03
0.198E+03 -.700E+03 -.194E+03 -.210E+03 0.706E+03 0.206E+03 0.125E+02 -.569E+01 -.117E+02 -.328E-02 0.338E-03 0.423E-02
-.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.127E+02 -.284E+01 0.118E+02 0.480E-02 0.868E-03 -.478E-02
-----------------------------------------------------------------------------------------------
-.741E+02 -.592E+00 -.160E+00 0.171E-12 -.136E-11 0.284E-13 0.741E+02 0.589E+00 0.131E+00 0.336E-04 -.390E-01 -.741E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49695 7.76658 0.68733 0.001924 -0.001597 0.002937
6.49861 9.75130 4.81971 0.001278 0.002399 0.004730
0.74860 7.76719 2.09379 0.000259 0.000878 -0.001599
0.75074 9.69775 3.44727 0.001240 0.007236 -0.002307
6.53998 13.69305 4.71215 0.002940 -0.001708 0.003499
0.79269 13.60449 3.34789 -0.013571 -0.008478 -0.014209
6.50802 11.59894 0.70392 0.012015 0.020922 -0.010652
6.46963 5.79604 4.78948 -0.000855 -0.000394 0.003979
0.75981 11.60364 2.09263 -0.002541 0.009930 0.005026
0.72245 5.77962 3.40567 0.001691 -0.000531 -0.004046
2.64686 16.64875 5.64672 0.007616 -0.150090 0.032749
6.49624 7.78290 6.11486 0.000511 0.002391 0.001097
6.50649 9.70043 10.17580 -0.000557 0.005312 0.002523
0.74960 7.78466 7.51123 0.002043 0.004539 0.000356
0.75810 9.75755 8.80080 0.000792 0.009217 -0.006114
6.50810 13.59521 10.28142 0.030640 -0.000896 0.000525
0.75366 13.69477 8.91251 0.001920 -0.204806 0.122690
6.51161 11.74857 6.10099 0.001015 -0.002660 0.019676
6.46917 5.77709 10.21640 0.000393 0.000194 0.004354
0.75579 11.75391 7.51416 0.003034 -0.010072 -0.015528
0.72194 5.79639 8.83254 0.000809 -0.000062 -0.004472
2.66385 7.76533 0.68745 0.002303 0.000200 0.004998
2.66967 9.74709 4.81613 -0.004100 0.013117 0.011302
4.58051 7.76381 2.09150 -0.001513 0.000782 -0.000718
4.58602 9.69370 3.44389 -0.002344 0.009198 -0.004279
2.72552 13.65533 4.69565 -0.012264 -0.048842 -0.028191
4.63703 13.59833 3.33126 0.021000 -0.023546 -0.021144
2.67246 11.59599 0.71028 -0.003325 0.003310 0.003437
2.63923 5.79369 4.78897 0.000724 0.002902 0.004932
4.59463 11.59728 2.08575 0.004714 0.009534 -0.005386
4.55452 5.77676 3.40335 0.000441 -0.000683 -0.001879
2.66588 7.78016 6.11500 0.003940 0.009944 -0.002787
2.67022 9.70039 10.17866 0.000963 -0.000454 0.000668
4.58126 7.78509 7.51322 0.000033 0.002388 0.000896
4.58826 9.75621 8.80653 -0.001432 -0.004185 -0.000605
2.66060 13.58868 10.29414 -0.001763 -0.024717 0.023269
4.57148 13.64995 8.93518 0.015104 -0.002278 0.013007
2.67519 11.73757 6.10977 -0.002139 -0.015659 0.014515
2.63652 5.77589 10.21735 0.000049 -0.000516 0.003709
4.59494 11.74313 7.50803 -0.004905 -0.023616 -0.023848
4.55271 5.79617 8.83400 0.002419 0.000127 -0.003740
4.63130 16.66907 8.02967 -0.052555 -0.187453 0.018679
2.79193 15.02957 5.61250 -0.065589 -0.004428 0.019129
0.85415 14.93045 2.30791 -0.008323 0.012061 -0.007601
2.55484 4.49886 5.86933 0.003848 -0.001621 0.000472
0.63761 4.47150 2.34109 0.003417 -0.002757 -0.000553
2.76628 14.90622 0.49916 -0.022088 0.015367 0.020772
0.87117 15.09469 8.04379 -0.693551 0.753788 -0.123766
2.55305 4.46847 0.44538 0.003664 -0.002964 0.000333
0.63909 4.50466 7.74836 0.004205 -0.004547 -0.001732
6.45732 15.08826 5.60661 0.031260 0.028978 0.005534
4.70212 14.91174 2.28131 -0.008500 0.018562 -0.008835
6.38608 4.50266 5.87149 0.002960 -0.003728 -0.000038
4.47053 4.46776 2.33983 0.002813 -0.002795 0.000037
6.60597 14.92064 0.48117 -0.029873 0.019900 0.016066
4.53183 15.04475 8.04861 0.027293 0.036753 0.014954
6.38649 4.47028 0.44516 0.003116 -0.003374 -0.000052
4.47011 4.50522 7.74898 0.003488 -0.003602 -0.000797
0.08946 15.02020 1.65358 0.009049 -0.010329 0.015646
7.14698 4.41986 6.52376 0.000486 0.001341 -0.002371
1.39646 4.38376 1.68902 -0.000103 0.002047 0.000367
2.00196 15.02194 1.14931 0.020167 -0.003414 -0.010604
0.11540 15.74637 8.02025 0.624293 -0.550960 0.022785
7.14451 4.38535 1.09886 -0.000261 0.002377 -0.002767
1.40042 4.42022 7.09704 -0.000339 0.001301 0.001524
7.20293 15.72398 5.61796 -0.038258 -0.028014 -0.019831
3.92680 15.01411 1.64024 0.006185 -0.004541 0.014302
3.31515 4.41590 6.52203 0.000797 0.003213 -0.002218
5.22869 4.38134 1.68669 -0.000127 0.003416 0.002491
5.83887 15.02315 1.13490 0.018286 -0.003317 -0.014901
3.31206 4.38166 1.09754 -0.000542 0.002771 -0.001587
5.23154 4.42213 7.09745 0.000237 0.001220 0.001822
3.51135 18.36042 6.93683 0.001436 -0.158657 -0.008897
3.59895 17.32050 6.86444 -0.010368 0.293604 0.089756
6.19253 17.02478 7.81901 0.008661 0.007992 -0.005340
3.00018 17.22096 4.20182 -0.006620 0.084067 -0.078014
4.30630 17.25005 9.48143 0.013342 0.018055 -0.010261
1.07455 16.98674 5.82502 0.039629 -0.008861 -0.050218
3.24316 20.09367 7.22337 -0.114624 0.006160 0.102590
4.42640 20.14522 6.13045 0.152588 0.083660 -0.130243
-----------------------------------------------------------------------------------
total drift: -0.025047 -0.041895 -0.028722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4070188380 eV
energy without entropy= -444.3859531972 energy(sigma->0) = -444.39999696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.957 0.487 2.071
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.928 0.165 1.798
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.165 1.789
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.485 2.067
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.246 2.932 0.010 4.187
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.976 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
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 0.144 0.004 0.000 0.148
74 0.959 2.264 0.008 3.231
75 1.472 3.754 0.005 5.230
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.230
79 1.504 3.557 0.004 5.065
80 1.505 3.546 0.004 5.055
--------------------------------------------------
tot 61.81 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 794.478
User time (sec): 792.211
System time (sec): 2.268
Elapsed time (sec): 794.703
Maximum memory used (kb): 1593892.
Average memory used (kb): N/A
Minor page faults: 180561
Major page faults: 0
Voluntary context switches: 10167