iterations/neb0_image04_iter55_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 20:30:41
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 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.522- 76 1.59 78 1.62 43 1.65 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.38 18 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 7 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.739- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.353 0.593 0.521- 26 1.64 11 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.752- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.65 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.029 0.623 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.622 0.519- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.435 0.747 0.655- 79 0.95
74 0.468 0.685 0.630- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.558 0.680 0.875- 42 1.60
78 0.133 0.668 0.548- 11 1.62
79 0.416 0.783 0.677- 73 0.95
80 0.592 0.744 0.515-
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)
0.848380480 0.307074670 0.063013240
0.848759740 0.385201410 0.444843200
0.098358860 0.307009830 0.193090270
0.098600360 0.383224620 0.317952560
0.856016830 0.541112730 0.436721330
0.103174880 0.537422920 0.307149800
0.849969470 0.458851240 0.064331030
0.845101290 0.229286930 0.442213890
0.099453230 0.458487120 0.193010950
0.094946840 0.228537140 0.313912200
0.337491640 0.658016650 0.522258320
0.848796410 0.307660380 0.564504670
0.849186750 0.383694100 0.938997360
0.098918870 0.308216310 0.693834670
0.099457780 0.386461820 0.812153410
0.850519660 0.537795140 0.948710970
0.101476490 0.541536090 0.824023750
0.850073610 0.464035790 0.562844830
0.845037060 0.228452530 0.942706140
0.099209680 0.465320570 0.693356740
0.095149430 0.229357770 0.814790980
0.348285110 0.307022360 0.062992510
0.348668500 0.385465600 0.444810600
0.598265790 0.307030550 0.193038850
0.598830170 0.383289890 0.317892660
0.353928000 0.539939260 0.433969820
0.606440110 0.538213040 0.308250500
0.350270550 0.458142360 0.066413810
0.345059550 0.229168200 0.442063630
0.601191210 0.458855240 0.193688920
0.595098400 0.228596050 0.313959270
0.348592920 0.307734540 0.564070130
0.349219590 0.383589390 0.939350180
0.598494400 0.307931330 0.693564010
0.598967720 0.385905900 0.812171390
0.349447750 0.536658190 0.951845290
0.597328760 0.539897730 0.823778440
0.348888650 0.463954700 0.563140130
0.345048010 0.228422140 0.942789280
0.599301030 0.464331930 0.692417870
0.595018260 0.229235920 0.814721230
0.603133270 0.659995760 0.739374120
0.352652420 0.593180540 0.520627290
0.111271390 0.589660180 0.211705900
0.334046630 0.177933970 0.541188040
0.083715310 0.176886430 0.215952880
0.362592120 0.588733870 0.047217630
0.126269320 0.598750210 0.752168340
0.333854450 0.176911280 0.041102950
0.084062830 0.178534010 0.714524780
0.854325350 0.593666050 0.526739830
0.614331100 0.589853170 0.211360340
0.833870110 0.178102820 0.541454720
0.584014760 0.176988470 0.215901770
0.861576970 0.589721630 0.044881570
0.595134800 0.595060490 0.743389300
0.833927100 0.176944140 0.041034140
0.583977100 0.178328850 0.714718380
0.011521070 0.593434730 0.151415520
0.933144580 0.174678800 0.601545180
0.182727860 0.173257670 0.155866370
0.262300240 0.593875710 0.106345610
0.028538070 0.622506640 0.735814620
0.932925170 0.173353900 0.101166600
0.183450160 0.174902620 0.654587340
0.939492720 0.622481350 0.518847240
0.513032950 0.594014960 0.152361000
0.433230470 0.174403840 0.601293760
0.682973620 0.173401550 0.155752710
0.761704430 0.594226440 0.105011410
0.432858460 0.173336820 0.101214530
0.683304910 0.174811820 0.654685050
0.435002760 0.747077880 0.655487710
0.468416980 0.685388220 0.629894560
0.804720560 0.674593210 0.720325920
0.361436540 0.679211640 0.385547920
0.557676820 0.680034020 0.875397750
0.132710510 0.668460420 0.547845650
0.415791870 0.783116180 0.676626640
0.591903050 0.744473980 0.514527470
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)
0.84838048 0.30707467 0.06301324
0.84875974 0.38520141 0.44484320
0.09835886 0.30700983 0.19309027
0.09860036 0.38322462 0.31795256
0.85601683 0.54111273 0.43672133
0.10317488 0.53742292 0.30714980
0.84996947 0.45885124 0.06433103
0.84510129 0.22928693 0.44221389
0.09945323 0.45848712 0.19301095
0.09494684 0.22853714 0.31391220
0.33749164 0.65801665 0.52225832
0.84879641 0.30766038 0.56450467
0.84918675 0.38369410 0.93899736
0.09891887 0.30821631 0.69383467
0.09945778 0.38646182 0.81215341
0.85051966 0.53779514 0.94871097
0.10147649 0.54153609 0.82402375
0.85007361 0.46403579 0.56284483
0.84503706 0.22845253 0.94270614
0.09920968 0.46532057 0.69335674
0.09514943 0.22935777 0.81479098
0.34828511 0.30702236 0.06299251
0.34866850 0.38546560 0.44481060
0.59826579 0.30703055 0.19303885
0.59883017 0.38328989 0.31789266
0.35392800 0.53993926 0.43396982
0.60644011 0.53821304 0.30825050
0.35027055 0.45814236 0.06641381
0.34505955 0.22916820 0.44206363
0.60119121 0.45885524 0.19368892
0.59509840 0.22859605 0.31395927
0.34859292 0.30773454 0.56407013
0.34921959 0.38358939 0.93935018
0.59849440 0.30793133 0.69356401
0.59896772 0.38590590 0.81217139
0.34944775 0.53665819 0.95184529
0.59732876 0.53989773 0.82377844
0.34888865 0.46395470 0.56314013
0.34504801 0.22842214 0.94278928
0.59930103 0.46433193 0.69241787
0.59501826 0.22923592 0.81472123
0.60313327 0.65999576 0.73937412
0.35265242 0.59318054 0.52062729
0.11127139 0.58966018 0.21170590
0.33404663 0.17793397 0.54118804
0.08371531 0.17688643 0.21595288
0.36259212 0.58873387 0.04721763
0.12626932 0.59875021 0.75216834
0.33385445 0.17691128 0.04110295
0.08406283 0.17853401 0.71452478
0.85432535 0.59366605 0.52673983
0.61433110 0.58985317 0.21136034
0.83387011 0.17810282 0.54145472
0.58401476 0.17698847 0.21590177
0.86157697 0.58972163 0.04488157
0.59513480 0.59506049 0.74338930
0.83392710 0.17694414 0.04103414
0.58397710 0.17832885 0.71471838
0.01152107 0.59343473 0.15141552
0.93314458 0.17467880 0.60154518
0.18272786 0.17325767 0.15586637
0.26230024 0.59387571 0.10634561
0.02853807 0.62250664 0.73581462
0.93292517 0.17335390 0.10116660
0.18345016 0.17490262 0.65458734
0.93949272 0.62248135 0.51884724
0.51303295 0.59401496 0.15236100
0.43323047 0.17440384 0.60129376
0.68297362 0.17340155 0.15575271
0.76170443 0.59422644 0.10501141
0.43285846 0.17333682 0.10121453
0.68330491 0.17481182 0.65468505
0.43500276 0.74707788 0.65548771
0.46841698 0.68538822 0.62989456
0.80472056 0.67459321 0.72032592
0.36143654 0.67921164 0.38554792
0.55767682 0.68003402 0.87539775
0.13271051 0.66846042 0.54784565
0.41579187 0.78311618 0.67662664
0.59190305 0.74447398 0.51452747
position of ions in cartesian coordinates (Angst):
6.50122446 7.77703451 0.68289087
6.50413076 9.75568795 4.82088142
0.75373378 7.77539236 2.09256946
0.75558442 9.70562337 3.44573456
6.55974257 13.70432922 4.73286260
0.79063942 13.61088036 3.32866224
6.51340105 11.62095827 0.69717210
6.47609570 5.80696665 4.79238690
0.76212005 11.61173650 2.09170985
0.72758713 5.78797732 3.40194813
2.58623219 16.66506128 5.65984920
6.50441177 7.79186832 6.11768388
6.50740298 9.71751352 10.17615853
0.75802519 7.80594791 7.51926672
0.76215491 9.78760935 8.80151766
6.51761721 13.62030727 10.28142745
0.77762449 13.71505132 8.93015962
6.51419908 11.75226322 6.09969576
6.47560349 5.78583447 10.21635154
0.76025370 11.78480182 7.51408726
0.72913960 5.80876075 8.83010170
2.66894363 7.77570969 0.68266621
2.67188158 9.76237888 4.82052812
4.58457058 7.77591712 2.09201221
4.58889548 9.70727641 3.44508541
2.71218566 13.67460969 4.70304377
4.64721121 13.63089109 3.34059081
2.68415825 11.60300504 0.71974373
2.64422584 5.80395967 4.79075849
4.60698836 11.62105958 2.09905719
4.56029855 5.78946928 3.40245824
2.67130241 7.79374651 6.11297466
2.67610464 9.71486161 10.17998213
4.58632244 7.79873045 7.51633350
4.58994954 9.77353000 8.80171252
2.67785305 13.59151265 10.31539489
4.57739002 13.67355789 8.92750114
2.67356861 11.75020952 6.10289601
2.64413741 5.78506480 10.21725255
4.59250372 11.75976333 7.50391249
4.55968443 5.80567476 8.82934580
4.62187056 16.71518462 8.01278958
2.70241076 15.02300899 5.64217330
0.85268379 14.93385165 2.29431188
2.55983273 4.50639131 5.86499550
0.64151879 4.47986110 2.34033751
2.77857967 14.91039174 0.51170973
0.96761443 15.16406757 8.15144386
2.55836004 4.48049046 0.44544336
0.64418187 4.52158804 7.74349082
6.54678059 15.03530512 5.70841649
4.70768065 14.93873935 2.29056696
6.39003004 4.51066764 5.86788558
4.47536351 4.48244539 2.33978362
6.60235048 14.93540795 0.48639324
4.56057749 15.07062098 8.05630313
6.39046676 4.48132268 0.44469764
4.47507492 4.51639212 7.74558891
0.08828711 15.02944666 1.64092936
7.15078023 4.42395022 6.51910152
1.40026186 4.38795840 1.68916438
2.01003297 15.04061501 1.15249503
0.21869008 15.76572767 7.97421435
7.14909887 4.39039554 1.09636875
1.40579692 4.42961873 7.09393320
7.19942666 15.76508717 5.62288244
3.93142280 15.04414168 1.65117577
3.31988841 4.41698653 6.51637681
5.23369515 4.39160234 1.68793261
5.83701722 15.04949766 1.13803595
3.31703766 4.38996297 1.09688818
5.23623386 4.42731912 7.09499210
3.33346965 18.92064380 7.10369074
3.58952616 17.35827914 6.82633112
6.16665412 17.08488256 7.80635928
2.76972435 17.20184984 4.17828305
4.27353324 17.22267760 9.48691302
1.01697391 16.92956229 5.93714575
3.18625468 19.83335700 7.33277882
4.53581226 18.85469691 5.57606797
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2353
Maximum index for augmentation-charges 4217 (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) : 0.2090197E+04 (-0.1161161E+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 = 22737.79097291
-Hartree energ DENC = -36916.56783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66111840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00567942
eigenvalues EBANDS = -540.78074844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.19653817 eV
energy without entropy = 2090.19085875 energy(sigma->0) = 2090.19464503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231389E+04 (-0.2143492E+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 = 22737.79097291
-Hartree energ DENC = -36916.56783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66111840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01213739
eigenvalues EBANDS = -2772.15191226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.19244247 eV
energy without entropy = -141.18030507 energy(sigma->0) = -141.18839667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3244116E+03 (-0.3208013E+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 = 22737.79097291
-Hartree energ DENC = -36916.56783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66111840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03198167
eigenvalues EBANDS = -3096.54368682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.60406129 eV
energy without entropy = -465.57207963 energy(sigma->0) = -465.59340074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1247260E+02 (-0.1242228E+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 = 22737.79097291
-Hartree energ DENC = -36916.56783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66111840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03078117
eigenvalues EBANDS = -3109.01748856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.07666254 eV
energy without entropy = -478.04588137 energy(sigma->0) = -478.06640215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4691978E+00 (-0.4689533E+00)
number of electron 325.9999791 magnetization
augmentation part 12.2579496 magnetization
Broyden mixing:
rms(total) = 0.43008E+01 rms(broyden)= 0.42976E+01
rms(prec ) = 0.44980E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -36916.56783700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66111840
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03086548
eigenvalues EBANDS = -3109.48660205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.54586034 eV
energy without entropy = -478.51499486 energy(sigma->0) = -478.53557184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3037204E+02 (-0.1474576E+02)
number of electron 325.9999870 magnetization
augmentation part 8.4217911 magnetization
Broyden mixing:
rms(total) = 0.38343E+01 rms(broyden)= 0.38322E+01
rms(prec ) = 0.41348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37315.44733310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34898968
PAW double counting = 19934.37928069 -19265.62939590
entropy T*S EENTRO = -0.00301898
eigenvalues EBANDS = -2700.49518907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17381956 eV
energy without entropy = -448.17080058 energy(sigma->0) = -448.17281323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5982818E+01 (-0.2491446E+02)
number of electron 325.9999812 magnetization
augmentation part 9.4390557 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.22048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
1.1583 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37344.48069359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18744771
PAW double counting = 23947.92881947 -23277.90145966
entropy T*S EENTRO = -0.02575774
eigenvalues EBANDS = -2678.53784110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.15663779 eV
energy without entropy = -454.13088005 energy(sigma->0) = -454.14805188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6037278E+01 (-0.9113177E+00)
number of electron 325.9999814 magnetization
augmentation part 9.5185648 magnetization
Broyden mixing:
rms(total) = 0.12987E+01 rms(broyden)= 0.12985E+01
rms(prec ) = 0.14111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
0.4524 0.9575 2.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37388.92856719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52006194
PAW double counting = 29236.39805188 -28566.92807722
entropy T*S EENTRO = 0.01990839
eigenvalues EBANDS = -2631.87358502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.11936011 eV
energy without entropy = -448.13926850 energy(sigma->0) = -448.12599624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1469922E+01 (-0.2686518E+01)
number of electron 325.9999832 magnetization
augmentation part 8.9794411 magnetization
Broyden mixing:
rms(total) = 0.96208E+00 rms(broyden)= 0.95733E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
2.0575 0.9911 0.4302 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37416.40409356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54756930
PAW double counting = 35076.16635620 -34407.76259956
entropy T*S EENTRO = 0.01490720
eigenvalues EBANDS = -2607.88442467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64943798 eV
energy without entropy = -446.66434518 energy(sigma->0) = -446.65440705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8359226E+00 (-0.4458623E+00)
number of electron 325.9999837 magnetization
augmentation part 8.9090453 magnetization
Broyden mixing:
rms(total) = 0.10217E+01 rms(broyden)= 0.10210E+01
rms(prec ) = 0.10842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
1.9932 0.9835 0.4421 0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37418.10839394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70736526
PAW double counting = 35287.98063621 -34619.43035871
entropy T*S EENTRO = 0.01827457
eigenvalues EBANDS = -2605.65388592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81351543 eV
energy without entropy = -445.83179000 energy(sigma->0) = -445.81960695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7437749E+00 (-0.8124209E-01)
number of electron 325.9999831 magnetization
augmentation part 9.0209017 magnetization
Broyden mixing:
rms(total) = 0.71368E+00 rms(broyden)= 0.71337E+00
rms(prec ) = 0.77396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
1.8144 0.8946 0.8946 0.9431 0.4634 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37417.14759139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37575786
PAW double counting = 34888.78908209 -34219.95563659
entropy T*S EENTRO = 0.01487140
eigenvalues EBANDS = -2605.81907098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06974050 eV
energy without entropy = -445.08461190 energy(sigma->0) = -445.07469763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1076550E+00 (-0.8313114E+00)
number of electron 325.9999818 magnetization
augmentation part 9.4780730 magnetization
Broyden mixing:
rms(total) = 0.74053E+00 rms(broyden)= 0.73462E+00
rms(prec ) = 0.85054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.1537 0.9474 0.9474 0.7860 0.7860 0.4467 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37417.16974750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91391433
PAW double counting = 34065.21909156 -33395.93789949
entropy T*S EENTRO = -0.01371512
eigenvalues EBANDS = -2605.64657638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96208549 eV
energy without entropy = -444.94837037 energy(sigma->0) = -444.95751378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3407714E+00 (-0.9367759E-01)
number of electron 325.9999835 magnetization
augmentation part 9.0109880 magnetization
Broyden mixing:
rms(total) = 0.64735E+00 rms(broyden)= 0.64035E+00
rms(prec ) = 0.69113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
2.2477 1.0483 1.0483 0.7326 0.7326 0.5106 0.3990 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37420.32786484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16458901
PAW double counting = 34988.37701352 -34319.19595043
entropy T*S EENTRO = 0.05204459
eigenvalues EBANDS = -2603.36399304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62131408 eV
energy without entropy = -444.67335867 energy(sigma->0) = -444.63866228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3595519E+00 (-0.1079202E+00)
number of electron 325.9999830 magnetization
augmentation part 9.1263964 magnetization
Broyden mixing:
rms(total) = 0.16477E+00 rms(broyden)= 0.16326E+00
rms(prec ) = 0.17401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
2.0093 2.0093 0.9951 0.9951 0.6527 0.6527 0.5192 0.4151 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37420.72364234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27048638
PAW double counting = 34827.98221282 -34158.63978356
entropy T*S EENTRO = -0.02048132
eigenvalues EBANDS = -2602.80340124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26176215 eV
energy without entropy = -444.24128083 energy(sigma->0) = -444.25493504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2059477E+00 (-0.1644065E+00)
number of electron 325.9999821 magnetization
augmentation part 9.4257362 magnetization
Broyden mixing:
rms(total) = 0.62884E+00 rms(broyden)= 0.62565E+00
rms(prec ) = 0.70858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
2.3683 2.3683 0.8831 0.8831 0.9001 0.7569 0.4725 0.4257 0.4257 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37416.38263838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03937548
PAW double counting = 34577.62042977 -33908.10150238
entropy T*S EENTRO = -0.01890491
eigenvalues EBANDS = -2607.29731653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46770983 eV
energy without entropy = -444.44880492 energy(sigma->0) = -444.46140819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1510949E+00 (-0.2461304E-01)
number of electron 325.9999821 magnetization
augmentation part 9.2510589 magnetization
Broyden mixing:
rms(total) = 0.45381E+00 rms(broyden)= 0.45307E+00
rms(prec ) = 0.48521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
2.3752 2.3752 0.8937 0.8937 0.9101 0.7482 0.4688 0.4309 0.4309 0.3262
0.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.48064724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15735952
PAW double counting = 34547.30523903 -33877.75808193
entropy T*S EENTRO = -0.08469363
eigenvalues EBANDS = -2611.12863777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31661491 eV
energy without entropy = -444.23192128 energy(sigma->0) = -444.28838370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4099857E-01 (-0.2594152E-02)
number of electron 325.9999823 magnetization
augmentation part 9.2476034 magnetization
Broyden mixing:
rms(total) = 0.34836E+00 rms(broyden)= 0.34823E+00
rms(prec ) = 0.37383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
2.2252 2.2252 0.8944 0.8944 1.0081 0.7800 0.4956 0.3938 0.3938 0.3584
0.2988 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.41032618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17104290
PAW double counting = 34561.43711131 -33891.89207803
entropy T*S EENTRO = -0.08067302
eigenvalues EBANDS = -2611.17354044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27561634 eV
energy without entropy = -444.19494332 energy(sigma->0) = -444.24872534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1998360E-01 (-0.2142693E-01)
number of electron 325.9999828 magnetization
augmentation part 9.1727434 magnetization
Broyden mixing:
rms(total) = 0.77025E-01 rms(broyden)= 0.69470E-01
rms(prec ) = 0.75728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.2609 2.2609 2.2744 0.8457 0.8457 0.8572 0.8572 0.4620 0.4620 0.4917
0.4466 0.3219 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37413.50148656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28182858
PAW double counting = 34716.74891620 -34047.25519755
entropy T*S EENTRO = -0.04375734
eigenvalues EBANDS = -2610.15878319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25563275 eV
energy without entropy = -444.21187540 energy(sigma->0) = -444.24104696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4585841E-01 (-0.3283532E-02)
number of electron 325.9999827 magnetization
augmentation part 9.2074811 magnetization
Broyden mixing:
rms(total) = 0.51979E-01 rms(broyden)= 0.51073E-01
rms(prec ) = 0.57914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
2.5712 2.0303 2.0303 0.8479 0.8479 0.9613 0.8671 0.8671 0.4578 0.4578
0.5076 0.4394 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37414.27239847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33159574
PAW double counting = 34813.80722921 -34144.34163406
entropy T*S EENTRO = -0.03872076
eigenvalues EBANDS = -2609.46040992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30149115 eV
energy without entropy = -444.26277039 energy(sigma->0) = -444.28858423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4270620E-02 (-0.9807508E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1761419 magnetization
Broyden mixing:
rms(total) = 0.28674E-01 rms(broyden)= 0.28409E-01
rms(prec ) = 0.32026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
2.5576 2.1588 2.1588 0.8679 0.8679 0.9032 0.7711 0.7711 0.4561 0.4561
0.6093 0.4859 0.4398 0.3223 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37413.89154089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37435333
PAW double counting = 34829.18905653 -34159.71899715
entropy T*S EENTRO = -0.04121115
eigenvalues EBANDS = -2609.89026955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30576178 eV
energy without entropy = -444.26455062 energy(sigma->0) = -444.29202472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2293746E-02 (-0.2019872E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1733385 magnetization
Broyden mixing:
rms(total) = 0.36084E-01 rms(broyden)= 0.35869E-01
rms(prec ) = 0.40820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
2.5605 2.3972 2.3972 1.0591 1.0591 0.9400 0.8157 0.8157 0.6735 0.6735
0.4549 0.4549 0.5075 0.4411 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37413.76977178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37965362
PAW double counting = 34838.63295035 -34169.16673256
entropy T*S EENTRO = -0.03393182
eigenvalues EBANDS = -2610.02307045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30805552 eV
energy without entropy = -444.27412370 energy(sigma->0) = -444.29674491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2748754E-02 (-0.1916970E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1806892 magnetization
Broyden mixing:
rms(total) = 0.32694E-01 rms(broyden)= 0.32630E-01
rms(prec ) = 0.35540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.5850 2.4824 2.4824 1.2828 1.2828 0.8447 0.8447 0.9446 0.9446 0.6594
0.6594 0.4564 0.4564 0.4999 0.4402 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37413.36815426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38041540
PAW double counting = 34826.58813186 -34157.11806469
entropy T*S EENTRO = -0.03216541
eigenvalues EBANDS = -2610.43381430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31080428 eV
energy without entropy = -444.27863887 energy(sigma->0) = -444.30008247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1396406E-02 (-0.1102914E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1854428 magnetization
Broyden mixing:
rms(total) = 0.16133E-01 rms(broyden)= 0.16085E-01
rms(prec ) = 0.17425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
3.2732 2.3532 2.3532 1.5084 1.5084 1.0419 1.0419 0.8327 0.8327 0.8294
0.6813 0.6813 0.4557 0.4557 0.5037 0.4407 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.84795180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37002148
PAW double counting = 34799.61781244 -34130.14154043
entropy T*S EENTRO = -0.03638459
eigenvalues EBANDS = -2610.94700490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31220068 eV
energy without entropy = -444.27581609 energy(sigma->0) = -444.30007249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2310431E-02 (-0.1172642E-03)
number of electron 325.9999828 magnetization
augmentation part 9.1948850 magnetization
Broyden mixing:
rms(total) = 0.13992E-01 rms(broyden)= 0.13931E-01
rms(prec ) = 0.15446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
3.3168 2.3818 2.3818 1.8591 1.3528 1.3528 0.8379 0.8379 0.9533 0.9533
0.9459 0.6616 0.6616 0.4557 0.4557 0.5027 0.4406 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.41859353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36669792
PAW double counting = 34795.46970001 -34125.99621593
entropy T*S EENTRO = -0.03690890
eigenvalues EBANDS = -2611.37203780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31451111 eV
energy without entropy = -444.27760221 energy(sigma->0) = -444.30220814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6539380E-03 (-0.3720172E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1900249 magnetization
Broyden mixing:
rms(total) = 0.97593E-02 rms(broyden)= 0.97413E-02
rms(prec ) = 0.10355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
3.5604 2.5511 2.5511 1.4218 1.4218 1.3565 1.3565 0.8363 0.8363 0.8363
0.8363 0.8028 0.6690 0.6690 0.4558 0.4558 0.5034 0.4407 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.16665519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36683164
PAW double counting = 34797.15396911 -34127.68105660
entropy T*S EENTRO = -0.03701193
eigenvalues EBANDS = -2611.62408919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31516505 eV
energy without entropy = -444.27815312 energy(sigma->0) = -444.30282774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4390508E-03 (-0.8299021E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1916452 magnetization
Broyden mixing:
rms(total) = 0.93136E-02 rms(broyden)= 0.93116E-02
rms(prec ) = 0.99237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
4.4415 2.5048 2.5048 1.8764 1.8764 1.2343 1.2343 1.3248 0.8375 0.8375
0.8837 0.8837 0.8560 0.6607 0.6607 0.4557 0.4557 0.5030 0.4407 0.3224
0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37412.15426571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36834522
PAW double counting = 34802.67718559 -34133.20528930
entropy T*S EENTRO = -0.03700953
eigenvalues EBANDS = -2611.63741748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31560410 eV
energy without entropy = -444.27859457 energy(sigma->0) = -444.30326759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6465856E-03 (-0.3096319E-04)
number of electron 325.9999828 magnetization
augmentation part 9.1947903 magnetization
Broyden mixing:
rms(total) = 0.11794E-01 rms(broyden)= 0.11676E-01
rms(prec ) = 0.13273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
4.7709 2.6269 2.0811 2.0811 1.7048 1.7048 1.1564 1.1564 0.8372 0.8372
0.8371 0.8371 0.8596 0.8596 0.6582 0.6582 0.4557 0.4557 0.5030 0.4407
0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37411.99223110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36680829
PAW double counting = 34805.23016144 -34135.75738001
entropy T*S EENTRO = -0.04026318
eigenvalues EBANDS = -2611.79619325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31625069 eV
energy without entropy = -444.27598751 energy(sigma->0) = -444.30282963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1229709E-03 (-0.6212463E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1932301 magnetization
Broyden mixing:
rms(total) = 0.92034E-02 rms(broyden)= 0.91968E-02
rms(prec ) = 0.10302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
4.7095 2.6019 2.1833 2.1833 1.4361 1.4361 1.4018 1.4018 1.0248 1.0248
0.8383 0.8383 0.8540 0.8540 0.7533 0.6584 0.6584 0.4557 0.4557 0.5030
0.4407 0.3224 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37411.90948619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36653415
PAW double counting = 34804.67301752 -34135.20074350
entropy T*S EENTRO = -0.04023942
eigenvalues EBANDS = -2611.87830333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31637366 eV
energy without entropy = -444.27613424 energy(sigma->0) = -444.30296052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.5217447E-05 (-0.5723998E-05)
number of electron 325.9999828 magnetization
augmentation part 9.1932301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22737.79097291
-Hartree energ DENC = -37411.83144765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36665409
PAW double counting = 34804.35046405 -34134.87869921
entropy T*S EENTRO = -0.03961455
eigenvalues EBANDS = -2611.95658271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31637888 eV
energy without entropy = -444.27676433 energy(sigma->0) = -444.30317403
--------------------------------------------------------------------------------------------------------
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 -89.9035 2 -89.9301 3 -89.9008 4 -89.9042 5 -90.0398
6 -90.0484 7 -89.7697 8 -90.2361 9 -89.7654 10 -90.2297
11 -90.4717 12 -89.8678 13 -89.9061 14 -89.8778 15 -89.9516
16 -90.0364 17 -90.0113 18 -89.8834 19 -90.2289 20 -89.8939
21 -90.2378 22 -89.8972 23 -89.9437 24 -89.9004 25 -89.9022
26 -90.1325 27 -90.0452 28 -89.7419 29 -90.2403 30 -89.7630
31 -90.2279 32 -89.8755 33 -89.9050 34 -89.8761 35 -89.9495
36 -89.9775 37 -90.1302 38 -89.9003 39 -90.2245 40 -89.9156
41 -90.2371 42 -90.4922 43 -76.6406 44 -76.8342 45 -77.0109
46 -77.0138 47 -76.7619 48 -76.5168 49 -77.0113 50 -77.0127
51 -76.5249 52 -76.7938 53 -77.0049 54 -77.0105 55 -76.8143
56 -76.6484 57 -77.0146 58 -77.0076 59 -40.0278 60 -40.3151
61 -40.3470 62 -39.9761 63 -40.3743 64 -40.3451 65 -40.3182
66 -40.2875 67 -39.9510 68 -40.3224 69 -40.3438 70 -39.9683
71 -40.3449 72 -40.3136 73 -37.8851 74 -68.6747 75 -80.7792
76 -80.4277 77 -80.4949 78 -80.9156 79 -77.6313 80 -77.9686
E-fermi : -0.9449 XC(G=0): -5.5449 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1069 2.00000
3 -24.5198 2.00000
4 -24.5082 2.00000
5 -22.1016 2.00000
6 -21.7516 2.00000
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23 -15.5309 2.00000
24 -12.4060 2.00000
25 -11.7241 2.00000
26 -11.4072 2.00000
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31 -10.6531 2.00000
32 -10.4733 2.00000
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34 -10.3447 2.00000
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129 -3.5600 2.00000
130 -3.5293 2.00000
131 -3.4968 2.00000
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133 -3.4365 2.00000
134 -3.2375 2.00000
135 -3.1990 2.00000
136 -2.6976 2.00000
137 -2.6678 2.00000
138 -2.6046 2.00000
139 -2.5045 2.00000
140 -2.3766 2.00000
141 -2.3741 2.00000
142 -2.3645 2.00000
143 -2.3413 2.00000
144 -2.3324 2.00000
145 -2.2904 2.00000
146 -2.2867 2.00000
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148 -2.2594 2.00000
149 -2.2142 2.00000
150 -2.1569 2.00000
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152 -2.0107 2.00000
153 -1.9923 2.00000
154 -1.9695 2.00000
155 -1.8526 2.00000
156 -1.7999 2.00000
157 -1.6899 2.00000
158 -1.6119 2.00003
159 -1.4894 2.00081
160 -1.2508 2.05265
161 -1.0942 1.95032
162 -1.0199 1.58839
163 -0.9074 0.68921
164 -0.6982 -0.07089
165 0.2631 -0.00000
166 0.5802 -0.00000
167 0.5877 -0.00000
168 0.6559 -0.00000
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170 0.6645 -0.00000
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174 0.9445 -0.00000
175 1.0080 -0.00000
176 1.1555 -0.00000
177 1.1723 -0.00000
178 1.3223 -0.00000
179 1.5091 -0.00000
180 1.5339 -0.00000
181 1.6486 -0.00000
182 1.6535 -0.00000
183 2.0180 -0.00000
184 2.0297 -0.00000
185 2.0943 -0.00000
186 2.1691 -0.00000
187 2.1964 -0.00000
188 2.2289 -0.00000
189 2.3535 -0.00000
190 2.3941 -0.00000
191 2.4137 -0.00000
192 2.4427 -0.00000
193 2.4679 -0.00000
194 2.5028 -0.00000
195 2.5095 -0.00000
196 2.7577 -0.00000
197 2.7629 -0.00000
198 2.8259 -0.00000
199 2.9298 -0.00000
200 3.1000 -0.00000
201 3.1216 -0.00000
202 3.1336 -0.00000
203 3.1416 -0.00000
204 3.1543 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2072 2.00000
2 -25.1074 2.00000
3 -24.5194 2.00000
4 -24.5075 2.00000
5 -22.1009 2.00000
6 -21.5946 2.00000
7 -21.5928 2.00000
8 -21.5616 2.00000
9 -21.5596 2.00000
10 -21.4592 2.00000
11 -21.4315 2.00000
12 -20.9019 2.00000
13 -20.9003 2.00000
14 -20.8620 2.00000
15 -20.8596 2.00000
16 -20.8301 2.00000
17 -20.7729 2.00000
18 -20.7078 2.00000
19 -20.6731 2.00000
20 -20.6394 2.00000
21 -20.6336 2.00000
22 -20.5875 2.00000
23 -15.5302 2.00000
24 -11.8789 2.00000
25 -11.8707 2.00000
26 -11.2483 2.00000
27 -11.2346 2.00000
28 -11.0209 2.00000
29 -10.9824 2.00000
30 -10.8726 2.00000
31 -10.8625 2.00000
32 -10.7714 2.00000
33 -10.6638 2.00000
34 -10.5777 2.00000
35 -10.5510 2.00000
36 -10.3857 2.00000
37 -10.3424 2.00000
38 -10.3330 2.00000
39 -10.2801 2.00000
40 -9.7655 2.00000
41 -9.7447 2.00000
42 -9.7153 2.00000
43 -9.6176 2.00000
44 -9.5955 2.00000
45 -9.4618 2.00000
46 -9.4365 2.00000
47 -9.4345 2.00000
48 -9.3696 2.00000
49 -9.3223 2.00000
50 -8.7197 2.00000
51 -8.7077 2.00000
52 -8.6799 2.00000
53 -8.5016 2.00000
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55 -8.4056 2.00000
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57 -8.0861 2.00000
58 -7.9463 2.00000
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62 -7.5171 2.00000
63 -7.4857 2.00000
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66 -7.0846 2.00000
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68 -6.8895 2.00000
69 -6.8504 2.00000
70 -6.7992 2.00000
71 -6.7088 2.00000
72 -6.6659 2.00000
73 -6.5451 2.00000
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75 -6.2171 2.00000
76 -6.0858 2.00000
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80 -5.9216 2.00000
81 -5.8869 2.00000
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91 -5.4108 2.00000
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96 -5.1654 2.00000
97 -5.0475 2.00000
98 -5.0383 2.00000
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129 -3.6864 2.00000
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132 -3.4329 2.00000
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136 -3.2933 2.00000
137 -3.1442 2.00000
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139 -3.1178 2.00000
140 -3.0689 2.00000
141 -2.9408 2.00000
142 -2.9144 2.00000
143 -2.7352 2.00000
144 -2.6670 2.00000
145 -2.3805 2.00000
146 -2.3754 2.00000
147 -2.3320 2.00000
148 -2.2916 2.00000
149 -2.2660 2.00000
150 -2.2321 2.00000
151 -2.2027 2.00000
152 -2.1570 2.00000
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154 -2.0744 2.00000
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159 -1.8832 2.00000
160 -1.7452 2.00000
161 -1.7395 2.00000
162 -1.6097 2.00003
163 -1.0911 1.94047
164 -0.9149 0.74977
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5193 2.00000
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158 -1.6104 2.00003
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160 -1.2872 2.03610
161 -1.1246 2.02236
162 -1.0995 1.96579
163 -1.0437 1.73366
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28764.06535-34245.07498 28218.73489 82.31514 -35.19205 -66.19219
Hartree 33161.06168-27935.54491 32184.94507 57.50818 -32.52333 -51.60522
E(xc) -1327.83079 -1329.28208 -1327.34863 -0.00408 0.14282 -0.17417
Local -66178.91881 57922.98836-64640.95587 -145.41445 62.23433 109.90578
n-local 893.76143 909.83479 908.58621 1.57766 -2.97355 3.52563
augment -23.11078 -22.02927 -23.03020 -0.18307 1.15616 1.45110
Kinetic 4562.67591 4535.66363 4515.27877 2.37155 9.34732 1.47214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7393442 -18.8878011 -19.2331097 -1.8290681 2.1916902 -1.6169252
in kB -2.8484723 -14.3879184 -14.6509597 -1.3933058 1.6695357 -1.2317044
external PRESSURE = -10.6291168 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 0.139E-03 0.252E-02 -.309E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.876E+00 0.465E+01 0.561E-04 0.303E-02 0.217E-03
-.326E+02 -.120E+03 0.261E+02 0.377E+02 0.126E+03 -.267E+02 -.518E+01 -.610E+01 0.496E+00 0.103E-02 -.864E-02 -.130E-02
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.965E+00 0.437E+01 -.294E-03 -.691E-02 -.632E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.861E+00 -.467E+01 0.595E-04 0.307E-02 -.112E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 0.543E-04 0.255E-02 -.166E-04
0.349E+02 -.856E+02 -.328E+02 -.399E+02 0.866E+02 0.372E+02 0.506E+01 -.102E+01 -.443E+01 -.351E-03 -.685E-02 0.145E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.873E+00 -.470E+01 0.111E-03 0.253E-02 -.490E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.856E+00 0.466E+01 0.401E-04 0.304E-02 0.198E-03
0.591E+01 -.490E+02 -.190E+01 -.460E+01 0.413E+02 -.270E+00 -.124E+01 0.745E+01 0.196E+01 -.758E-02 0.721E-02 0.971E-02
0.190E+02 -.481E+03 -.306E+02 -.222E+02 0.493E+03 0.334E+02 0.357E+01 -.116E+02 -.314E+01 -.256E-01 -.635E-01 0.298E-01
-.215E+03 -.754E+03 -.731E+02 0.257E+03 0.768E+03 0.663E+02 -.426E+02 -.142E+02 0.675E+01 0.336E-01 -.514E-01 0.260E-01
-.445E+01 -.758E+03 0.349E+03 0.109E+02 0.777E+03 -.394E+03 -.636E+01 -.192E+02 0.449E+02 -.214E-01 -.554E-01 -.501E-01
0.497E+02 -.780E+03 -.332E+03 -.604E+02 0.797E+03 0.376E+03 0.106E+02 -.167E+02 -.439E+02 0.743E-02 -.401E-01 0.446E-01
0.199E+03 -.743E+03 0.381E+02 -.239E+03 0.755E+03 -.298E+02 0.401E+02 -.118E+02 -.812E+01 -.299E-01 -.522E-01 -.117E-01
0.907E+02 -.859E+03 -.126E+03 -.974E+02 0.908E+03 0.137E+03 0.608E+01 -.472E+02 -.967E+01 -.269E-01 0.469E-01 0.427E-01
-.166E+03 -.823E+03 0.219E+03 0.169E+03 0.829E+03 -.222E+03 -.304E+01 -.719E+01 0.362E+01 0.336E-01 0.239E-01 -.501E-01
-----------------------------------------------------------------------------------------------
-.767E+02 0.536E+02 0.226E+02 -.256E-12 0.216E-11 -.568E-13 0.767E+02 -.530E+02 -.226E+02 -.411E-01 -.675E+00 0.485E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50122 7.77703 0.68289 -0.002063 0.022482 -0.001155
6.50413 9.75569 4.82088 -0.008409 0.004990 -0.005739
0.75373 7.77539 2.09257 -0.000230 0.008264 0.004206
0.75558 9.70562 3.44573 -0.012386 0.010674 0.008977
6.55974 13.70433 4.73286 -0.006006 0.002001 0.024664
0.79064 13.61088 3.32866 0.034491 0.005893 0.004212
6.51340 11.62096 0.69717 -0.010160 -0.032210 0.017569
6.47610 5.80697 4.79239 0.002765 -0.001386 -0.002447
0.76212 11.61174 2.09171 -0.006044 -0.033459 -0.029204
0.72759 5.78798 3.40195 0.006971 -0.001135 0.007198
2.58623 16.66506 5.65985 0.144130 0.204834 -0.103687
6.50441 7.79187 6.11768 0.002783 0.008136 0.004346
6.50740 9.71751 10.17616 0.000389 0.009811 -0.007989
0.75803 7.80595 7.51927 -0.001175 -0.007999 -0.007800
0.76215 9.78761 8.80152 -0.009165 -0.021198 0.013873
6.51762 13.62031 10.28143 -0.012175 -0.000534 0.028243
0.77762 13.71505 8.93016 0.006244 0.135583 -0.075718
6.51420 11.75226 6.09970 -0.009672 0.001753 -0.021735
6.47560 5.78583 10.21635 0.002103 0.001296 -0.007745
0.76025 11.78480 7.51409 -0.012506 -0.017241 0.017706
0.72914 5.80876 8.83010 0.003376 0.005707 -0.003506
2.66894 7.77571 0.68267 0.000847 -0.000646 0.002623
2.67188 9.76238 4.82053 0.007914 -0.042950 -0.045969
4.58457 7.77592 2.09201 0.001605 0.018462 0.007515
4.58890 9.70728 3.44509 0.010899 0.021032 0.004702
2.71219 13.67461 4.70304 0.004692 -0.011881 0.016539
4.64721 13.63089 3.34059 -0.034583 0.022046 0.023190
2.68416 11.60301 0.71974 0.014261 -0.011382 0.024897
2.64423 5.80396 4.79076 0.001023 0.002981 -0.005916
4.60699 11.62106 2.09906 0.008741 -0.009403 -0.000418
4.56030 5.78947 3.40246 0.001957 0.003045 0.002479
2.67130 7.79375 6.11297 -0.002731 -0.009956 0.010530
2.67610 9.71486 10.17998 -0.000016 0.002532 -0.004117
4.58632 7.79873 7.51633 0.002494 -0.005247 -0.011116
4.58995 9.77353 8.80171 0.012689 -0.014374 0.020168
2.67785 13.59151 10.31539 0.032279 0.036531 -0.001455
4.57739 13.67356 8.92750 0.010276 0.120343 -0.067986
2.67357 11.75021 6.10290 0.009182 0.015330 -0.006278
2.64414 5.78506 10.21725 -0.000042 -0.003044 -0.005742
4.59250 11.75976 7.50391 0.020427 0.005116 0.018676
4.55968 5.80567 8.82935 -0.001337 0.000624 0.005416
4.62187 16.71518 8.01279 0.040685 0.116181 -0.216719
2.70241 15.02301 5.64217 0.074364 0.002808 -0.100721
0.85268 14.93385 2.29431 -0.003838 -0.012566 0.020825
2.55983 4.50639 5.86500 -0.001800 0.007968 0.002607
0.64152 4.47986 2.34034 0.001124 0.002250 0.000997
2.77858 14.91039 0.51171 0.012543 -0.005556 -0.002081
0.96761 15.16407 8.15144 -0.034193 -0.139459 0.082643
2.55836 4.48049 0.44544 -0.000154 -0.003025 -0.000245
0.64418 4.52159 7.74349 -0.000924 0.002711 0.000609
6.54678 15.03531 5.70842 0.019863 0.031401 0.004566
4.70768 14.93874 2.29057 0.016765 -0.005863 0.026774
6.39003 4.51067 5.86789 0.001864 -0.002481 -0.000163
4.47536 4.48245 2.33978 0.001045 -0.002520 0.002194
6.60235 14.93541 0.48639 0.022969 0.019193 -0.020023
4.56058 15.07062 8.05630 -0.067276 -0.005225 0.007013
6.39047 4.48132 0.44470 0.000914 0.002183 -0.002715
4.47507 4.51639 7.74559 -0.000130 -0.000510 -0.000332
0.08829 15.02945 1.64093 -0.020099 0.023940 -0.015041
7.15078 4.42395 6.51910 0.003323 -0.003051 0.001049
1.40026 4.38796 1.68916 0.002970 -0.002539 0.000534
2.01003 15.04062 1.15250 -0.010512 0.003785 0.008663
0.21869 15.76573 7.97421 -0.066753 0.033496 0.009748
7.14910 4.39040 1.09637 0.001291 -0.003638 -0.000132
1.40580 4.42962 7.09393 0.003246 0.000067 0.001598
7.19943 15.76509 5.62288 -0.061326 -0.024958 -0.033715
3.93142 15.04414 1.65118 -0.005507 0.004378 0.001896
3.31989 4.41699 6.51638 0.003699 0.003299 -0.000429
5.23370 4.39160 1.68793 0.002090 -0.004808 -0.000080
5.83702 15.04950 1.13804 -0.011389 -0.000561 0.001058
3.31704 4.38996 1.09689 0.003140 -0.003406 0.000532
5.23623 4.42732 7.09499 0.004118 -0.001671 0.000414
3.33347 18.92064 7.10369 0.069213 -0.241469 -0.196275
3.58953 17.35828 6.82633 0.373602 -0.148666 -0.300981
6.16665 17.08488 7.80636 0.119360 0.001904 -0.026121
2.76972 17.20185 4.17828 0.113218 -0.119731 -0.151599
4.27353 17.22268 9.48691 -0.076470 0.006466 -0.117920
1.01697 16.92956 5.93715 -0.140341 0.072667 0.103500
3.18625 19.83336 7.33278 -0.606104 1.203219 0.825913
4.53581 18.85470 5.57607 0.001573 -1.251634 0.230155
-----------------------------------------------------------------------------------
total drift: 0.005051 0.020649 -0.003474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3163788751 eV
energy without entropy= -444.2767643257 energy(sigma->0) = -444.30317403
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.924 0.056 1.705
2 0.723 0.925 0.061 1.709
3 0.725 0.924 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.922 0.166 1.794
6 0.711 0.926 0.153 1.789
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.711 0.924 0.152 1.788
17 0.706 0.922 0.164 1.791
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.916 0.055 1.697
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.917 0.170 1.792
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.930 0.154 1.794
37 0.704 0.916 0.168 1.788
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.480 2.050
43 1.238 2.968 0.005 4.211
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.940 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.008 0.001 0.148
74 0.999 2.086 0.006 3.091
75 1.473 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.471 3.757 0.005 5.234
79 1.471 3.757 0.007 5.235
80 1.496 3.572 0.001 5.069
--------------------------------------------------
tot 61.83 110.37 5.01 177.21
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 788.927
User time (sec): 786.755
System time (sec): 2.172
Elapsed time (sec): 789.110
Maximum memory used (kb): 1576160.
Average memory used (kb): N/A
Minor page faults: 170822
Major page faults: 0
Voluntary context switches: 9480