./iterations/neb0_image03_iter45_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 18:18:34
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 24 2.38 3 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 1 2.38 22 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 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 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 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68
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 1 2.36 35 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 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 7 2.36 17 2.36 37 2.36
17 0.101 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 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 0.349 0.385 0.445- 32 2.36 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 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
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 28 2.37 7 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 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.356 0.593 0.522- 11 1.63 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 0.130 0.599 0.754- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.212- 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 0.594 0.743- 42 1.63 37 1.64
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 0.263 0.594 0.106- 47 1.01
63 0.031 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 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 0.441 0.727 0.650- 74 1.10
74 0.453 0.683 0.643- 73 1.10 42 1.67 11 1.68
75 0.797 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.549- 11 1.62
79 0.451 0.784 0.644-
80 0.578 0.767 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)
0.848374430 0.307102900 0.063002820
0.848894710 0.385152860 0.444817840
0.098355430 0.307015490 0.192945010
0.098652190 0.383193320 0.317821530
0.855700450 0.541221400 0.436676540
0.103737870 0.537606760 0.307755880
0.849895950 0.458780000 0.064701170
0.845062390 0.229353320 0.442162230
0.099814840 0.458548350 0.193281290
0.094926210 0.228589150 0.313921880
0.331626980 0.657053910 0.529463560
0.848811040 0.307686030 0.564555580
0.849106730 0.383652040 0.939144930
0.098864890 0.308192320 0.693812520
0.099567660 0.386484990 0.812335200
0.849747410 0.537612820 0.948543500
0.101293050 0.542235580 0.823079480
0.850177750 0.464072670 0.562574010
0.845046900 0.228535470 0.942702710
0.099137550 0.465468650 0.693425450
0.095145050 0.229384850 0.814887710
0.348397120 0.307091330 0.063030940
0.348799730 0.385374840 0.444747250
0.598376800 0.307064670 0.192873130
0.599023070 0.383211970 0.317851740
0.354621520 0.539975210 0.433756100
0.606087500 0.538441180 0.308640130
0.350330790 0.458393380 0.066264760
0.345046380 0.229157930 0.442016260
0.600847520 0.458997670 0.194320960
0.595083190 0.228707320 0.313954270
0.348617430 0.307671060 0.564249990
0.349494140 0.383709290 0.939593660
0.598599820 0.307944780 0.693576230
0.599065500 0.385915980 0.812134190
0.348406420 0.536677740 0.951241230
0.596705610 0.539543770 0.824188100
0.349102300 0.464189990 0.562838800
0.345107900 0.228498230 0.942768580
0.599631120 0.464309760 0.692297220
0.595075660 0.229284540 0.814792380
0.596654030 0.658887900 0.743217630
0.356041290 0.593204710 0.521880270
0.111483800 0.589707820 0.211707630
0.334047720 0.177843960 0.541122530
0.083731810 0.176871040 0.215972710
0.362732850 0.588688810 0.046710220
0.129645040 0.598894520 0.753740210
0.333860170 0.176916580 0.041075190
0.084065420 0.178541020 0.714487650
0.853495880 0.593797270 0.526439540
0.614188580 0.590056210 0.211565630
0.833871430 0.178099860 0.541399640
0.584041940 0.177029740 0.215919080
0.861576320 0.589588960 0.044780290
0.594995800 0.594461980 0.743359150
0.833981490 0.176955910 0.040993160
0.583951250 0.178331100 0.714724160
0.011802310 0.593337110 0.151227650
0.933153520 0.174784090 0.601542510
0.182768410 0.173367540 0.155841320
0.262563120 0.593647620 0.106054860
0.031422380 0.622248350 0.734203980
0.932965190 0.173469140 0.101190920
0.183511570 0.175032250 0.654522120
0.942004140 0.621820390 0.520378310
0.513276390 0.593862890 0.152189730
0.433243530 0.174466480 0.601299040
0.683011940 0.173533610 0.155735770
0.761967090 0.594125630 0.105000400
0.432882530 0.173464270 0.101230140
0.683305100 0.174932850 0.654652070
0.441289620 0.726640060 0.649722760
0.452507240 0.683287920 0.642801330
0.796983440 0.675022890 0.720476780
0.362055430 0.679739010 0.393477530
0.560422490 0.680091170 0.879574870
0.124970220 0.668260000 0.548921610
0.451154630 0.783625910 0.643783010
0.578058500 0.766694230 0.514583230
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)
0.84837443 0.30710290 0.06300282
0.84889471 0.38515286 0.44481784
0.09835543 0.30701549 0.19294501
0.09865219 0.38319332 0.31782153
0.85570045 0.54122140 0.43667654
0.10373787 0.53760676 0.30775588
0.84989595 0.45878000 0.06470117
0.84506239 0.22935332 0.44216223
0.09981484 0.45854835 0.19328129
0.09492621 0.22858915 0.31392188
0.33162698 0.65705391 0.52946356
0.84881104 0.30768603 0.56455558
0.84910673 0.38365204 0.93914493
0.09886489 0.30819232 0.69381252
0.09956766 0.38648499 0.81233520
0.84974741 0.53761282 0.94854350
0.10129305 0.54223558 0.82307948
0.85017775 0.46407267 0.56257401
0.84504690 0.22853547 0.94270271
0.09913755 0.46546865 0.69342545
0.09514505 0.22938485 0.81488771
0.34839712 0.30709133 0.06303094
0.34879973 0.38537484 0.44474725
0.59837680 0.30706467 0.19287313
0.59902307 0.38321197 0.31785174
0.35462152 0.53997521 0.43375610
0.60608750 0.53844118 0.30864013
0.35033079 0.45839338 0.06626476
0.34504638 0.22915793 0.44201626
0.60084752 0.45899767 0.19432096
0.59508319 0.22870732 0.31395427
0.34861743 0.30767106 0.56424999
0.34949414 0.38370929 0.93959366
0.59859982 0.30794478 0.69357623
0.59906550 0.38591598 0.81213419
0.34840642 0.53667774 0.95124123
0.59670561 0.53954377 0.82418810
0.34910230 0.46418999 0.56283880
0.34510790 0.22849823 0.94276858
0.59963112 0.46430976 0.69229722
0.59507566 0.22928454 0.81479238
0.59665403 0.65888790 0.74321763
0.35604129 0.59320471 0.52188027
0.11148380 0.58970782 0.21170763
0.33404772 0.17784396 0.54112253
0.08373181 0.17687104 0.21597271
0.36273285 0.58868881 0.04671022
0.12964504 0.59889452 0.75374021
0.33386017 0.17691658 0.04107519
0.08406542 0.17854102 0.71448765
0.85349588 0.59379727 0.52643954
0.61418858 0.59005621 0.21156563
0.83387143 0.17809986 0.54139964
0.58404194 0.17702974 0.21591908
0.86157632 0.58958896 0.04478029
0.59499580 0.59446198 0.74335915
0.83398149 0.17695591 0.04099316
0.58395125 0.17833110 0.71472416
0.01180231 0.59333711 0.15122765
0.93315352 0.17478409 0.60154251
0.18276841 0.17336754 0.15584132
0.26256312 0.59364762 0.10605486
0.03142238 0.62224835 0.73420398
0.93296519 0.17346914 0.10119092
0.18351157 0.17503225 0.65452212
0.94200414 0.62182039 0.52037831
0.51327639 0.59386289 0.15218973
0.43324353 0.17446648 0.60129904
0.68301194 0.17353361 0.15573577
0.76196709 0.59412563 0.10500040
0.43288253 0.17346427 0.10123014
0.68330510 0.17493285 0.65465207
0.44128962 0.72664006 0.64972276
0.45250724 0.68328792 0.64280133
0.79698344 0.67502289 0.72047678
0.36205543 0.67973901 0.39347753
0.56042249 0.68009117 0.87957487
0.12497022 0.66826000 0.54892161
0.45115463 0.78362591 0.64378301
0.57805850 0.76669423 0.51458323
position of ions in cartesian coordinates (Angst):
6.50117809 7.77774947 0.68277794
6.50516505 9.75445836 4.82060658
0.75370750 7.77553570 2.09099524
0.75598160 9.70483066 3.44431455
6.55731812 13.70708142 4.73237720
0.79495367 13.61553633 3.33523049
6.51283765 11.61915404 0.70118340
6.47579760 5.80864805 4.79182705
0.76489110 11.61328722 2.09463959
0.72742904 5.78929453 3.40205303
2.54129071 16.64067874 5.73793426
6.50452388 7.79251793 6.11823560
6.50678978 9.71644830 10.17775778
0.75761154 7.80534033 7.51902667
0.76299694 9.78819615 8.80348777
6.51169938 13.61568980 10.27961253
0.77621877 13.73276675 8.91992633
6.51499712 11.75319725 6.09676082
6.47567890 5.78793502 10.21631437
0.75970096 11.78855212 7.51483189
0.72910603 5.80944659 8.83114998
2.66980197 7.77745644 0.68308268
2.67288721 9.76008027 4.81984158
4.58542126 7.77678125 2.09021626
4.59037369 9.70530299 3.44464195
2.71750017 13.67552016 4.70072763
4.64450912 13.63666901 3.34481334
2.68461988 11.60936242 0.71812843
2.64412491 5.80369957 4.79024513
4.60435463 11.62466679 2.10590677
4.56018199 5.79228733 3.40240405
2.67149023 7.79213880 6.11492385
2.67820854 9.71789822 10.18262079
4.58713028 7.79907109 7.51646593
4.59069883 9.77378529 8.80130937
2.66987324 13.59200778 10.30884853
4.57261476 13.66459343 8.93194073
2.67520584 11.75616852 6.09963041
2.64459635 5.78699187 10.21702822
4.59503324 11.75920184 7.50260497
4.56012429 5.80690612 8.83011687
4.57221950 16.68712673 8.05444269
2.72838001 15.02362113 5.65575217
0.85431151 14.93505819 2.29433063
2.55984108 4.50411170 5.86428555
0.64164523 4.47947133 2.34055241
2.77965810 14.90925054 0.50621080
0.99348291 15.16772239 8.16847863
2.55840387 4.48062469 0.44514251
0.64420172 4.52176558 7.74308843
6.54042428 15.03862842 5.70516217
4.70658851 14.94388159 2.29279174
6.39004016 4.51059267 5.86728866
4.47557179 4.48349060 2.33997121
6.60234550 14.93204792 0.48529565
4.55951231 15.05546300 8.05597638
6.39088356 4.48162077 0.44425353
4.47487682 4.51644910 7.74565155
0.09044228 15.02697432 1.63889336
7.15084874 4.42661682 6.51907258
1.40057260 4.39074099 1.68889290
2.01204744 15.03483835 1.14934409
0.24079284 15.75918616 7.95675942
7.14940555 4.39331413 1.09663231
1.40626751 4.43290177 7.09322639
7.21867193 15.74834756 5.63947504
3.93328830 15.04029032 1.64931967
3.31998849 4.41857297 6.51643403
5.23398880 4.39494691 1.68774903
5.83903001 15.04694453 1.13791663
3.31722212 4.39319079 1.09705735
5.23623531 4.43038435 7.09463469
3.38164649 18.40303149 7.04121448
3.46760823 17.30508652 6.96620514
6.10736380 17.09576472 7.80799419
2.77446697 17.21520612 4.26421830
4.29457358 17.22412499 9.53218156
0.95765929 16.92448641 5.94880621
3.45724305 19.84626652 6.97684386
4.42972009 19.41745141 5.57667226
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2355
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099379E+04 (-0.1159997E+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 = 22473.93311134
-Hartree energ DENC = -36655.77457595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82650870
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01268763
eigenvalues EBANDS = -528.70605819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.37902642 eV
energy without entropy = 2099.36633879 energy(sigma->0) = 2099.37479721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238479E+04 (-0.2148602E+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 = 22473.93311134
-Hartree energ DENC = -36655.77457595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82650870
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00718976
eigenvalues EBANDS = -2767.17923985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.09965310 eV
energy without entropy = -139.10684287 energy(sigma->0) = -139.10204969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248745E+03 (-0.3191139E+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 = 22473.93311134
-Hartree energ DENC = -36655.77457595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82650870
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03248783
eigenvalues EBANDS = -3092.01402468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.97411553 eV
energy without entropy = -463.94162770 energy(sigma->0) = -463.96328625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1286365E+02 (-0.1281846E+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 = 22473.93311134
-Hartree energ DENC = -36655.77457595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82650870
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03179444
eigenvalues EBANDS = -3104.87836373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.83776120 eV
energy without entropy = -476.80596675 energy(sigma->0) = -476.82716305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4594410E+00 (-0.4591994E+00)
number of electron 325.9999648 magnetization
augmentation part 12.3238931 magnetization
Broyden mixing:
rms(total) = 0.43303E+01 rms(broyden)= 0.43273E+01
rms(prec ) = 0.45318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -36655.77457595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82650870
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03181545
eigenvalues EBANDS = -3105.33778377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.29720224 eV
energy without entropy = -477.26538679 energy(sigma->0) = -477.28659709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2408447E+02 (-0.1474062E+02)
number of electron 325.9999745 magnetization
augmentation part 7.8996264 magnetization
Broyden mixing:
rms(total) = 0.42436E+01 rms(broyden)= 0.42414E+01
rms(prec ) = 0.46543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37046.72941124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.93171647
PAW double counting = 19973.58781959 -19305.10139185
entropy T*S EENTRO = 0.01920155
eigenvalues EBANDS = -2710.73564946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.21272938 eV
energy without entropy = -453.23193093 energy(sigma->0) = -453.21912990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6011883E+00 (-0.8339557E+01)
number of electron 325.9999676 magnetization
augmentation part 9.6042710 magnetization
Broyden mixing:
rms(total) = 0.21971E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.23323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
1.1581 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37080.80723268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53023428
PAW double counting = 23445.11169279 -22774.75955991
entropy T*S EENTRO = -0.02385449
eigenvalues EBANDS = -2677.68018319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.81391766 eV
energy without entropy = -453.79006317 energy(sigma->0) = -453.80596616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6434360E+01 (-0.9885320E+00)
number of electron 325.9999682 magnetization
augmentation part 9.6332944 magnetization
Broyden mixing:
rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01
rms(prec ) = 0.15001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
0.3919 0.9553 1.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37129.68863443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34902479
PAW double counting = 29036.28560234 -28366.89649143
entropy T*S EENTRO = -0.01538125
eigenvalues EBANDS = -2626.22866353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.37955797 eV
energy without entropy = -447.36417671 energy(sigma->0) = -447.37443088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3970055E+00 (-0.2056609E+01)
number of electron 325.9999733 magnetization
augmentation part 8.8429770 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11809E+01
rms(prec ) = 0.12465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
1.9753 0.9672 0.3840 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37156.56668019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63602420
PAW double counting = 34919.07306514 -34250.75013327
entropy T*S EENTRO = 0.02131898
eigenvalues EBANDS = -2604.21113290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.98255249 eV
energy without entropy = -447.00387146 energy(sigma->0) = -446.98965881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8071241E+00 (-0.3967026E+00)
number of electron 325.9999732 magnetization
augmentation part 8.8085750 magnetization
Broyden mixing:
rms(total) = 0.10789E+01 rms(broyden)= 0.10782E+01
rms(prec ) = 0.11335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
1.9102 0.9679 0.3912 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37157.60072273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62343222
PAW double counting = 34975.43033381 -34306.88781380
entropy T*S EENTRO = 0.02786927
eigenvalues EBANDS = -2602.58351271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17542839 eV
energy without entropy = -446.20329766 energy(sigma->0) = -446.18471815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6167624E+00 (-0.3921193E-01)
number of electron 325.9999731 magnetization
augmentation part 8.8497596 magnetization
Broyden mixing:
rms(total) = 0.95369E+00 rms(broyden)= 0.95340E+00
rms(prec ) = 0.10112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
1.6139 1.1744 1.1744 0.9211 0.3994 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37156.10353153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37401201
PAW double counting = 34574.83682370 -33905.94545006
entropy T*S EENTRO = 0.00725656
eigenvalues EBANDS = -2603.54276218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55866595 eV
energy without entropy = -445.56592251 energy(sigma->0) = -445.56108480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8218459E+00 (-0.4042728E+00)
number of electron 325.9999679 magnetization
augmentation part 9.6656880 magnetization
Broyden mixing:
rms(total) = 0.11259E+01 rms(broyden)= 0.11137E+01
rms(prec ) = 0.12397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
2.2490 0.8294 0.8294 1.0029 1.0029 0.3747 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37159.19260773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47464840
PAW double counting = 33384.88891652 -32715.10671321
entropy T*S EENTRO = 0.01252265
eigenvalues EBANDS = -2599.62857221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73682003 eV
energy without entropy = -444.74934269 energy(sigma->0) = -444.74099425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1835079E+00 (-0.6819789E+00)
number of electron 325.9999727 magnetization
augmentation part 8.9404954 magnetization
Broyden mixing:
rms(total) = 0.59113E+00 rms(broyden)= 0.57485E+00
rms(prec ) = 0.62707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
2.3419 1.0003 1.0003 0.7320 0.7320 0.5186 0.3592 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37161.32684464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12054217
PAW double counting = 34713.03879748 -34043.56545736
entropy T*S EENTRO = 0.00344345
eigenvalues EBANDS = -2598.63877879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55331214 eV
energy without entropy = -444.55675559 energy(sigma->0) = -444.55445995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3741360E+00 (-0.2632180E-01)
number of electron 325.9999722 magnetization
augmentation part 9.0158025 magnetization
Broyden mixing:
rms(total) = 0.30082E+00 rms(broyden)= 0.30070E+00
rms(prec ) = 0.33125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.3657 1.2937 1.2937 1.0131 0.5757 0.5757 0.7139 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37164.94595548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05846254
PAW double counting = 34613.25308098 -33943.67879713
entropy T*S EENTRO = -0.02748506
eigenvalues EBANDS = -2594.65346755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17917613 eV
energy without entropy = -444.15169108 energy(sigma->0) = -444.17001445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2690596E-01 (-0.6640380E-01)
number of electron 325.9999705 magnetization
augmentation part 9.2817504 magnetization
Broyden mixing:
rms(total) = 0.30181E+00 rms(broyden)= 0.29657E+00
rms(prec ) = 0.32376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.3700 1.6708 1.6708 0.9706 0.9706 0.8483 0.5360 0.5360 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37168.55594818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97441535
PAW double counting = 34638.43636661 -33968.77860602
entropy T*S EENTRO = -0.06533432
eigenvalues EBANDS = -2590.97814917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15227017 eV
energy without entropy = -444.08693586 energy(sigma->0) = -444.13049207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1323481E-01 (-0.4930393E-02)
number of electron 325.9999717 magnetization
augmentation part 9.1151230 magnetization
Broyden mixing:
rms(total) = 0.12452E+00 rms(broyden)= 0.12119E+00
rms(prec ) = 0.13258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.5499 1.7488 1.7488 0.9753 0.9753 0.8602 0.8602 0.5243 0.5243 0.3760
0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37173.45031606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22772669
PAW double counting = 34863.45208798 -34193.89131962
entropy T*S EENTRO = -0.01854584
eigenvalues EBANDS = -2586.30012370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16550499 eV
energy without entropy = -444.14695914 energy(sigma->0) = -444.15932304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5858385E-02 (-0.1454372E-02)
number of electron 325.9999709 magnetization
augmentation part 9.2204357 magnetization
Broyden mixing:
rms(total) = 0.15348E+00 rms(broyden)= 0.15190E+00
rms(prec ) = 0.16886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.3209 2.3209 1.3133 1.3133 1.0719 1.0719 0.5459 0.5459 0.6440 0.6440
0.3766 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37176.90467784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30988478
PAW double counting = 34916.74814683 -34247.17978566
entropy T*S EENTRO = -0.05745651
eigenvalues EBANDS = -2582.90246052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17136337 eV
energy without entropy = -444.11390686 energy(sigma->0) = -444.15221120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5113579E-02 (-0.5224256E-03)
number of electron 325.9999710 magnetization
augmentation part 9.2118553 magnetization
Broyden mixing:
rms(total) = 0.12964E+00 rms(broyden)= 0.12963E+00
rms(prec ) = 0.14338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
2.4057 1.7562 1.7562 1.3046 1.3046 0.9511 0.9511 0.6999 0.6999 0.5396
0.5396 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37177.05977471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30621479
PAW double counting = 34888.75151814 -34219.17032951
entropy T*S EENTRO = -0.05392009
eigenvalues EBANDS = -2582.75494396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16624979 eV
energy without entropy = -444.11232970 energy(sigma->0) = -444.14827643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.9976502E-03 (-0.8997751E-03)
number of electron 325.9999716 magnetization
augmentation part 9.1210832 magnetization
Broyden mixing:
rms(total) = 0.85250E-01 rms(broyden)= 0.82506E-01
rms(prec ) = 0.90977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.6633 2.6633 1.3740 1.3740 1.2892 1.0792 1.0792 0.7845 0.6648 0.6648
0.5390 0.5390 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37177.67155847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38700407
PAW double counting = 34948.09560252 -34278.54998211
entropy T*S EENTRO = -0.02121047
eigenvalues EBANDS = -2582.22009324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16525214 eV
energy without entropy = -444.14404168 energy(sigma->0) = -444.15818199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3099280E-02 (-0.2630055E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1487502 magnetization
Broyden mixing:
rms(total) = 0.14196E-01 rms(broyden)= 0.13872E-01
rms(prec ) = 0.15446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.8396 2.2041 1.5961 1.5961 1.2067 1.2067 0.8941 0.8941 0.8929 0.6811
0.6811 0.5382 0.5382 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37178.84112828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39657541
PAW double counting = 34942.62187822 -34273.07746801
entropy T*S EENTRO = -0.03266312
eigenvalues EBANDS = -2581.05053119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16835142 eV
energy without entropy = -444.13568831 energy(sigma->0) = -444.15746372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1752259E-02 (-0.5933904E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1511398 magnetization
Broyden mixing:
rms(total) = 0.78356E-02 rms(broyden)= 0.77460E-02
rms(prec ) = 0.88808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.8213 2.4007 1.5435 1.5435 1.2660 1.2660 0.9077 0.9077 0.7987 0.7987
0.3763 0.3763 0.5392 0.5392 0.6604 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37179.16217785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40118039
PAW double counting = 34947.04957597 -34277.50718944
entropy T*S EENTRO = -0.03369643
eigenvalues EBANDS = -2580.73278186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17010368 eV
energy without entropy = -444.13640725 energy(sigma->0) = -444.15887154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1370556E-02 (-0.1513571E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1583859 magnetization
Broyden mixing:
rms(total) = 0.90048E-02 rms(broyden)= 0.88170E-02
rms(prec ) = 0.10144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.9498 2.4811 2.4811 1.4925 1.4925 1.1900 1.1900 0.9281 0.9281 0.8342
0.8342 0.6639 0.6639 0.3763 0.3763 0.5390 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37179.56571799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39640297
PAW double counting = 34943.40688197 -34273.86762532
entropy T*S EENTRO = -0.03617205
eigenvalues EBANDS = -2580.32022937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17147424 eV
energy without entropy = -444.13530219 energy(sigma->0) = -444.15941689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1876193E-02 (-0.3822268E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1621358 magnetization
Broyden mixing:
rms(total) = 0.17216E-01 rms(broyden)= 0.17172E-01
rms(prec ) = 0.19084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
3.6222 2.8890 2.5093 1.4209 1.4209 1.1613 1.1613 0.9925 0.9925 0.8980
0.8430 0.8430 0.3763 0.3763 0.5391 0.5391 0.6569 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37180.53356519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40834049
PAW double counting = 34943.51592016 -34273.98404254
entropy T*S EENTRO = -0.03741033
eigenvalues EBANDS = -2579.35757858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17335043 eV
energy without entropy = -444.13594010 energy(sigma->0) = -444.16088032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3433814E-03 (-0.1156668E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1547825 magnetization
Broyden mixing:
rms(total) = 0.29335E-02 rms(broyden)= 0.24569E-02
rms(prec ) = 0.26674E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
4.3342 2.7768 2.4458 1.4799 1.4799 1.0601 1.0601 1.1140 1.1140 0.9630
0.9630 0.3763 0.3763 0.5391 0.5391 0.7957 0.7957 0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37180.94626126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41704130
PAW double counting = 34946.85373932 -34277.32485968
entropy T*S EENTRO = -0.03446647
eigenvalues EBANDS = -2578.95387257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17369381 eV
energy without entropy = -444.13922735 energy(sigma->0) = -444.16220499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4380893E-03 (-0.6269053E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1515636 magnetization
Broyden mixing:
rms(total) = 0.74098E-02 rms(broyden)= 0.73414E-02
rms(prec ) = 0.80656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
4.8089 2.8274 2.3804 1.3842 1.3842 1.4109 1.4109 1.1213 1.1213 1.2332
0.3763 0.3763 0.5391 0.5391 0.8827 0.8827 0.8575 0.8575 0.6572 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.11848972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42012376
PAW double counting = 34950.29951563 -34280.77067768
entropy T*S EENTRO = -0.03337485
eigenvalues EBANDS = -2578.78621459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17413190 eV
energy without entropy = -444.14075705 energy(sigma->0) = -444.16300695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1255870E-03 (-0.3036108E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1528393 magnetization
Broyden mixing:
rms(total) = 0.41469E-02 rms(broyden)= 0.41451E-02
rms(prec ) = 0.45445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
5.8141 2.9686 2.3862 2.3862 1.3915 1.3915 1.0944 1.0944 1.1711 1.1711
0.5391 0.5391 0.3763 0.3763 0.9342 0.9342 0.8750 0.8162 0.8162 0.6580
0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.19850778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41712181
PAW double counting = 34949.52459513 -34279.99276918
entropy T*S EENTRO = -0.03392665
eigenvalues EBANDS = -2578.70575637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17425749 eV
energy without entropy = -444.14033084 energy(sigma->0) = -444.16294861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8765731E-04 (-0.1741759E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1543341 magnetization
Broyden mixing:
rms(total) = 0.87677E-03 rms(broyden)= 0.80499E-03
rms(prec ) = 0.89218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
6.4336 2.6121 2.5950 2.5950 1.4075 1.4075 1.0930 1.0930 1.2149 1.2149
1.0836 1.0836 0.5391 0.5391 0.3763 0.3763 0.8580 0.8580 0.8221 0.8221
0.6576 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.25304207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41509979
PAW double counting = 34947.89856533 -34278.36466940
entropy T*S EENTRO = -0.03446985
eigenvalues EBANDS = -2578.65081450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17434515 eV
energy without entropy = -444.13987530 energy(sigma->0) = -444.16285520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4278917E-04 (-0.3101464E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1547433 magnetization
Broyden mixing:
rms(total) = 0.55832E-03 rms(broyden)= 0.53210E-03
rms(prec ) = 0.58486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
6.8237 2.8264 2.8264 2.4278 1.4948 1.4948 1.4741 1.1302 1.1302 1.2280
1.0569 1.0569 0.5391 0.5391 0.3763 0.3763 0.9291 0.9291 0.8434 0.8330
0.8330 0.6576 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.28730754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41506522
PAW double counting = 34948.07516389 -34278.54099570
entropy T*S EENTRO = -0.03463167
eigenvalues EBANDS = -2578.61666769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17438794 eV
energy without entropy = -444.13975626 energy(sigma->0) = -444.16284405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3425450E-04 (-0.2866821E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1552074 magnetization
Broyden mixing:
rms(total) = 0.13395E-02 rms(broyden)= 0.13329E-02
rms(prec ) = 0.14736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
7.2113 2.9240 2.5210 2.2008 2.2008 1.4993 1.4993 1.1226 1.1226 1.1439
1.1439 0.5391 0.5391 0.3763 0.3763 1.0323 1.0323 0.6576 0.6576 0.8867
0.8867 0.9549 0.8274 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.30745118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41422991
PAW double counting = 34947.40656253 -34277.87200986
entropy T*S EENTRO = -0.03478774
eigenvalues EBANDS = -2578.59595140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17442219 eV
energy without entropy = -444.13963445 energy(sigma->0) = -444.16282628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8845884E-05 (-0.1867527E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1552074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.93311134
-Hartree energ DENC = -37181.31069262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41452391
PAW double counting = 34947.48708263 -34277.95286840
entropy T*S EENTRO = -0.03440509
eigenvalues EBANDS = -2578.59305702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17443104 eV
energy without entropy = -444.14002594 energy(sigma->0) = -444.16296267
--------------------------------------------------------------------------------------------------------
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 -89.7288 2 -89.7565 3 -89.7272 4 -89.7273 5 -89.8501
6 -89.8674 7 -89.5906 8 -90.0701 9 -89.5890 10 -90.0645
11 -90.2990 12 -89.6949 13 -89.7320 14 -89.7059 15 -89.7837
16 -89.8467 17 -89.8370 18 -89.7026 19 -90.0614 20 -89.7162
21 -90.0725 22 -89.7245 23 -89.7691 24 -89.7275 25 -89.7296
26 -89.9677 27 -89.8567 28 -89.5617 29 -90.0754 30 -89.5926
31 -90.0625 32 -89.7011 33 -89.7309 34 -89.7015 35 -89.7734
36 -89.7830 37 -89.9272 38 -89.7263 39 -90.0601 40 -89.7307
41 -90.0701 42 -90.1622 43 -76.5125 44 -76.6717 45 -76.8574
46 -76.8590 47 -76.6039 48 -76.4997 49 -76.8584 50 -76.8592
51 -76.3762 52 -76.6393 53 -76.8498 54 -76.8562 55 -76.6471
56 -76.4505 57 -76.8588 58 -76.8531 59 -39.8660 60 -40.1610
61 -40.1938 62 -39.8251 63 -40.3203 64 -40.1912 65 -40.1643
66 -40.1506 67 -39.8107 68 -40.1689 69 -40.1913 70 -39.8210
71 -40.1931 72 -40.1601 73 -37.4942 74 -67.8629 75 -80.5477
76 -80.3067 77 -80.3376 78 -80.9000 79 -79.3930 80 -78.8556
E-fermi : -0.7575 XC(G=0): -5.5518 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1525 2.00000
2 -24.9129 2.00000
3 -24.3788 2.00000
4 -24.3300 2.00000
5 -23.0360 2.00000
6 -21.5958 2.00000
7 -21.5526 2.00000
8 -21.4572 2.00000
9 -21.0650 2.00000
10 -21.0642 2.00000
11 -21.0608 2.00000
12 -21.0583 2.00000
13 -20.8849 2.00000
14 -20.8555 2.00000
15 -20.8314 2.00000
16 -20.7213 2.00000
17 -20.6511 2.00000
18 -20.6246 2.00000
19 -20.6028 2.00000
20 -20.5634 2.00000
21 -20.4996 2.00000
22 -20.3067 2.00000
23 -15.8763 2.00000
24 -12.2312 2.00000
25 -11.5582 2.00000
26 -11.2356 2.00000
27 -11.1559 2.00000
28 -10.8207 2.00000
29 -10.8118 2.00000
30 -10.6054 2.00000
31 -10.4944 2.00000
32 -10.3135 2.00000
33 -10.2834 2.00000
34 -10.1904 2.00000
35 -10.1756 2.00000
36 -10.0882 2.00000
37 -10.0668 2.00000
38 -9.9578 2.00000
39 -9.9299 2.00000
40 -9.9105 2.00000
41 -9.5901 2.00000
42 -9.5485 2.00000
43 -9.5124 2.00000
44 -9.5001 2.00000
45 -9.3719 2.00000
46 -9.2449 2.00000
47 -9.1680 2.00000
48 -9.0408 2.00000
49 -8.9511 2.00000
50 -8.7569 2.00000
51 -8.7198 2.00000
52 -8.5809 2.00000
53 -8.5458 2.00000
54 -8.3456 2.00000
55 -8.2081 2.00000
56 -8.0151 2.00000
57 -7.9408 2.00000
58 -7.8295 2.00000
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60 -7.6643 2.00000
61 -7.5600 2.00000
62 -7.5156 2.00000
63 -7.4492 2.00000
64 -7.4172 2.00000
65 -7.0211 2.00000
66 -6.9446 2.00000
67 -6.9082 2.00000
68 -6.8741 2.00000
69 -6.8347 2.00000
70 -6.7835 2.00000
71 -6.7578 2.00000
72 -6.7134 2.00000
73 -6.6597 2.00000
74 -6.6384 2.00000
75 -6.5730 2.00000
76 -6.5213 2.00000
77 -6.3937 2.00000
78 -6.2579 2.00000
79 -6.1782 2.00000
80 -6.1192 2.00000
81 -5.8913 2.00000
82 -5.7434 2.00000
83 -5.6841 2.00000
84 -5.6231 2.00000
85 -5.6051 2.00000
86 -5.5837 2.00000
87 -5.5132 2.00000
88 -5.5092 2.00000
89 -5.4443 2.00000
90 -5.4179 2.00000
91 -5.3614 2.00000
92 -5.2470 2.00000
93 -5.2183 2.00000
94 -5.0649 2.00000
95 -5.0058 2.00000
96 -4.9331 2.00000
97 -4.8864 2.00000
98 -4.8806 2.00000
99 -4.8689 2.00000
100 -4.7946 2.00000
101 -4.7313 2.00000
102 -4.6598 2.00000
103 -4.6287 2.00000
104 -4.5860 2.00000
105 -4.5776 2.00000
106 -4.5627 2.00000
107 -4.5171 2.00000
108 -4.5104 2.00000
109 -4.4461 2.00000
110 -4.4306 2.00000
111 -4.3928 2.00000
112 -4.3646 2.00000
113 -4.3149 2.00000
114 -4.3011 2.00000
115 -4.2772 2.00000
116 -4.2554 2.00000
117 -4.1238 2.00000
118 -4.0805 2.00000
119 -3.9955 2.00000
120 -3.9878 2.00000
121 -3.9496 2.00000
122 -3.9465 2.00000
123 -3.8884 2.00000
124 -3.6455 2.00000
125 -3.6113 2.00000
126 -3.5956 2.00000
127 -3.5759 2.00000
128 -3.4953 2.00000
129 -3.4848 2.00000
130 -3.4206 2.00000
131 -3.3838 2.00000
132 -3.3580 2.00000
133 -3.3401 2.00000
134 -3.3268 2.00000
135 -3.1060 2.00000
136 -3.0547 2.00000
137 -3.0199 2.00000
138 -2.5328 2.00000
139 -2.5100 2.00000
140 -2.4314 2.00000
141 -2.3314 2.00000
142 -2.2859 2.00000
143 -2.2052 2.00000
144 -2.2009 2.00000
145 -2.1904 2.00000
146 -2.1623 2.00000
147 -2.1258 2.00000
148 -2.1172 2.00000
149 -2.0990 2.00000
150 -2.0475 2.00000
151 -1.9972 2.00000
152 -1.9419 2.00000
153 -1.9274 2.00000
154 -1.8385 2.00000
155 -1.8187 2.00000
156 -1.6938 2.00000
157 -1.6450 2.00000
158 -1.5725 2.00000
159 -1.5224 2.00000
160 -1.3275 2.00042
161 -1.0809 2.04454
162 -0.8524 1.71177
163 -0.7084 0.59852
164 -0.5258 -0.06943
165 0.4384 -0.00000
166 0.7511 -0.00000
167 0.7574 -0.00000
168 0.8283 -0.00000
169 0.8312 -0.00000
170 0.8363 -0.00000
171 1.0072 -0.00000
172 1.0332 -0.00000
173 1.0683 -0.00000
174 1.1200 -0.00000
175 1.1770 -0.00000
176 1.3256 -0.00000
177 1.3432 -0.00000
178 1.4913 -0.00000
179 1.6713 -0.00000
180 1.7033 -0.00000
181 1.8148 -0.00000
182 1.8191 -0.00000
183 2.1865 -0.00000
184 2.1957 -0.00000
185 2.2702 -0.00000
186 2.3440 -0.00000
187 2.3573 -0.00000
188 2.3996 -0.00000
189 2.5162 -0.00000
190 2.5653 -0.00000
191 2.5868 -0.00000
192 2.6169 -0.00000
193 2.6379 -0.00000
194 2.6750 -0.00000
195 2.6879 -0.00000
196 2.9286 -0.00000
197 2.9363 -0.00000
198 3.0007 -0.00000
199 3.0973 -0.00000
200 3.2664 -0.00000
201 3.2948 -0.00000
202 3.3073 -0.00000
203 3.3168 -0.00000
204 3.3274 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1515 2.00000
2 -24.9128 2.00000
3 -24.3781 2.00000
4 -24.3294 2.00000
5 -23.0356 2.00000
6 -21.4387 2.00000
7 -21.4366 2.00000
8 -21.4057 2.00000
9 -21.4037 2.00000
10 -21.2934 2.00000
11 -21.2743 2.00000
12 -20.8285 2.00000
13 -20.7454 2.00000
14 -20.7433 2.00000
15 -20.7203 2.00000
16 -20.7055 2.00000
17 -20.7023 2.00000
18 -20.6590 2.00000
19 -20.6001 2.00000
20 -20.5080 2.00000
21 -20.4763 2.00000
22 -20.4464 2.00000
23 -15.8757 2.00000
24 -11.7062 2.00000
25 -11.6952 2.00000
26 -11.0941 2.00000
27 -11.0627 2.00000
28 -10.8596 2.00000
29 -10.8116 2.00000
30 -10.6996 2.00000
31 -10.6863 2.00000
32 -10.6203 2.00000
33 -10.5025 2.00000
34 -10.4378 2.00000
35 -10.3878 2.00000
36 -10.2230 2.00000
37 -10.1764 2.00000
38 -10.1597 2.00000
39 -10.1185 2.00000
40 -9.6258 2.00000
41 -9.5953 2.00000
42 -9.5533 2.00000
43 -9.4725 2.00000
44 -9.4378 2.00000
45 -9.3424 2.00000
46 -9.2758 2.00000
47 -9.2725 2.00000
48 -9.2324 2.00000
49 -9.1957 2.00000
50 -8.5796 2.00000
51 -8.5423 2.00000
52 -8.5245 2.00000
53 -8.3306 2.00000
54 -8.3232 2.00000
55 -8.2505 2.00000
56 -8.1544 2.00000
57 -7.9362 2.00000
58 -7.8220 2.00000
59 -7.6539 2.00000
60 -7.4251 2.00000
61 -7.4148 2.00000
62 -7.3517 2.00000
63 -7.3391 2.00000
64 -7.2216 2.00000
65 -7.2068 2.00000
66 -6.9468 2.00000
67 -6.8534 2.00000
68 -6.7649 2.00000
69 -6.7317 2.00000
70 -6.6458 2.00000
71 -6.5681 2.00000
72 -6.5117 2.00000
73 -6.4830 2.00000
74 -6.3957 2.00000
75 -6.2453 2.00000
76 -5.9753 2.00000
77 -5.9027 2.00000
78 -5.8648 2.00000
79 -5.8305 2.00000
80 -5.7740 2.00000
81 -5.7389 2.00000
82 -5.6982 2.00000
83 -5.6259 2.00000
84 -5.5479 2.00000
85 -5.5214 2.00000
86 -5.4513 2.00000
87 -5.4218 2.00000
88 -5.3739 2.00000
89 -5.3374 2.00000
90 -5.3143 2.00000
91 -5.2682 2.00000
92 -5.2561 2.00000
93 -5.2159 2.00000
94 -5.1637 2.00000
95 -5.1044 2.00000
96 -5.0681 2.00000
97 -5.0286 2.00000
98 -4.8862 2.00000
99 -4.8672 2.00000
100 -4.8519 2.00000
101 -4.8273 2.00000
102 -4.7816 2.00000
103 -4.7770 2.00000
104 -4.7550 2.00000
105 -4.6766 2.00000
106 -4.6332 2.00000
107 -4.5786 2.00000
108 -4.5494 2.00000
109 -4.5071 2.00000
110 -4.4336 2.00000
111 -4.4188 2.00000
112 -4.3917 2.00000
113 -4.3470 2.00000
114 -4.3311 2.00000
115 -4.2194 2.00000
116 -4.2102 2.00000
117 -4.1841 2.00000
118 -4.1466 2.00000
119 -4.0943 2.00000
120 -4.0692 2.00000
121 -3.9569 2.00000
122 -3.9435 2.00000
123 -3.8466 2.00000
124 -3.8192 2.00000
125 -3.7822 2.00000
126 -3.7376 2.00000
127 -3.7138 2.00000
128 -3.6888 2.00000
129 -3.5620 2.00000
130 -3.5198 2.00000
131 -3.4909 2.00000
132 -3.3423 2.00000
133 -3.3110 2.00000
134 -3.2416 2.00000
135 -3.2128 2.00000
136 -3.1485 2.00000
137 -3.1340 2.00000
138 -3.0645 2.00000
139 -2.9747 2.00000
140 -2.9541 2.00000
141 -2.9409 2.00000
142 -2.9027 2.00000
143 -2.7792 2.00000
144 -2.7484 2.00000
145 -2.5759 2.00000
146 -2.5009 2.00000
147 -2.2832 2.00000
148 -2.2124 2.00000
149 -2.2086 2.00000
150 -2.0931 2.00000
151 -2.0910 2.00000
152 -2.0438 2.00000
153 -2.0301 2.00000
154 -1.9249 2.00000
155 -1.9199 2.00000
156 -1.9166 2.00000
157 -1.8035 2.00000
158 -1.7979 2.00000
159 -1.7382 2.00000
160 -1.7261 2.00000
161 -1.6243 2.00000
162 -1.5797 2.00000
163 -1.5270 2.00000
164 -0.7074 0.59045
165 0.4960 -0.00000
166 0.5021 -0.00000
167 0.9681 -0.00000
168 0.9711 -0.00000
169 1.6548 -0.00000
170 1.6872 -0.00000
171 1.7348 -0.00000
172 1.7411 -0.00000
173 1.7573 -0.00000
174 1.7742 -0.00000
175 1.9112 -0.00000
176 1.9187 -0.00000
177 2.1081 -0.00000
178 2.1226 -0.00000
179 2.3199 -0.00000
180 2.3249 -0.00000
181 2.3805 -0.00000
182 2.3965 -0.00000
183 2.4876 -0.00000
184 2.4965 -0.00000
185 2.5039 -0.00000
186 2.5187 -0.00000
187 2.5368 -0.00000
188 2.5423 -0.00000
189 2.7219 -0.00000
190 2.7254 -0.00000
191 2.7560 -0.00000
192 2.7676 -0.00000
193 2.9301 -0.00000
194 2.9542 -0.00000
195 3.4516 -0.00000
196 3.4619 -0.00000
197 3.5401 -0.00000
198 3.5532 -0.00000
199 3.6124 -0.00000
200 3.6222 -0.00000
201 3.6388 -0.00000
202 3.6444 -0.00000
203 3.7434 -0.00000
204 3.7565 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1519 2.00000
2 -24.9124 2.00000
3 -24.3785 2.00000
4 -24.3297 2.00000
5 -23.0356 2.00000
6 -21.5788 2.00000
7 -21.5704 2.00000
8 -21.4568 2.00000
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10 -21.0638 2.00000
11 -21.0611 2.00000
12 -21.0585 2.00000
13 -20.8848 2.00000
14 -20.8555 2.00000
15 -20.8331 2.00000
16 -20.7207 2.00000
17 -20.6506 2.00000
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20 -20.5834 2.00000
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22 -20.3093 2.00000
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26 -11.3459 2.00000
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34 -10.1377 2.00000
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102 -4.7663 2.00000
103 -4.6805 2.00000
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105 -4.6364 2.00000
106 -4.5872 2.00000
107 -4.4994 2.00000
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113 -4.3360 2.00000
114 -4.3098 2.00000
115 -4.2140 2.00000
116 -4.1858 2.00000
117 -4.1699 2.00000
118 -4.1480 2.00000
119 -4.0976 2.00000
120 -4.0426 2.00000
121 -3.8694 2.00000
122 -3.8235 2.00000
123 -3.5233 2.00000
124 -3.4987 2.00000
125 -3.4887 2.00000
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127 -3.4541 2.00000
128 -3.3348 2.00000
129 -3.3168 2.00000
130 -3.3054 2.00000
131 -3.3008 2.00000
132 -3.2798 2.00000
133 -3.2469 2.00000
134 -3.0984 2.00000
135 -3.0303 2.00000
136 -3.0180 2.00000
137 -2.8413 2.00000
138 -2.8141 2.00000
139 -2.6961 2.00000
140 -2.6397 2.00000
141 -2.5761 2.00000
142 -2.5694 2.00000
143 -2.5358 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 28405.68507-33859.87920 27928.06171 140.92223 -133.74417 -90.20274
Hartree 32845.54531-27579.49560 31915.67390 117.58673 -135.10523 -63.16882
E(xc) -1327.91255 -1329.37777 -1327.40441 0.15572 -0.01286 -0.14916
Local -65503.87232 57163.15571-64068.73089 -272.84500 275.63331 136.55157
n-local 894.46027 908.85447 910.93414 -2.98054 2.37916 1.59770
augment -24.73147 -18.33953 -26.63302 1.58174 -1.48518 4.08248
Kinetic 4562.13007 4554.00162 4504.05380 15.57023 -9.36772 10.10939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1389590 -16.5236450 -19.4881247 -0.0088880 -1.7026912 -1.1795842
in kB -3.1528818 -12.5870054 -14.8452192 -0.0067705 -1.2970373 -0.8985568
external PRESSURE = -10.1950355 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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-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.466E+01 -.601E-04 -.653E-03 0.425E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 -.489E-04 -.756E-03 -.673E-04
0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.869E+02 0.337E+02 0.515E+01 -.110E+01 -.444E+01 -.369E-04 0.120E-02 0.133E-03
0.513E+02 -.115E+03 -.558E+01 -.573E+02 0.120E+03 0.378E+01 0.606E+01 -.510E+01 0.183E+01 -.669E-04 0.163E-02 -.331E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.360E-04 -.782E-03 -.953E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.851E+00 0.465E+01 -.555E-04 -.678E-03 0.131E-03
-.323E+02 -.117E+03 0.246E+02 0.376E+02 0.123E+03 -.249E+02 -.534E+01 -.589E+01 0.342E+00 -.313E-04 0.174E-02 0.211E-03
0.378E+02 -.822E+02 0.293E+02 -.429E+02 0.831E+02 -.337E+02 0.516E+01 -.901E+00 0.442E+01 -.868E-04 0.127E-02 -.437E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.830E+00 -.467E+01 -.696E-04 -.658E-03 0.321E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.857E+00 0.470E+01 -.559E-04 -.758E-03 -.651E-04
0.349E+02 -.855E+02 -.335E+02 -.400E+02 0.865E+02 0.380E+02 0.507E+01 -.102E+01 -.446E+01 -.157E-03 0.121E-02 0.134E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.848E+00 -.470E+01 -.502E-04 -.784E-03 -.109E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.831E+00 0.465E+01 -.744E-04 -.679E-03 0.140E-03
0.200E+02 -.125E+03 -.234E+02 -.202E+02 0.129E+03 0.236E+02 0.403E+00 -.485E+01 -.339E+00 0.105E-02 0.481E-02 -.140E-02
0.260E+02 -.475E+03 -.346E+02 -.271E+02 0.476E+03 0.353E+02 0.650E+00 -.478E+00 -.745E+00 0.170E-02 0.153E-01 -.272E-02
-.215E+03 -.756E+03 -.570E+02 0.256E+03 0.770E+03 0.495E+02 -.414E+02 -.144E+02 0.746E+01 -.256E-02 0.132E-01 -.383E-02
-.221E+02 -.755E+03 0.342E+03 0.295E+02 0.774E+03 -.385E+03 -.731E+01 -.189E+02 0.434E+02 0.344E-02 0.142E-01 0.550E-02
0.436E+02 -.787E+03 -.333E+03 -.522E+02 0.804E+03 0.377E+03 0.857E+01 -.170E+02 -.434E+02 -.471E-03 0.115E-01 -.486E-02
0.198E+03 -.743E+03 0.465E+02 -.237E+03 0.756E+03 -.401E+02 0.392E+02 -.125E+02 -.643E+01 0.163E-02 0.126E-01 0.122E-02
0.117E+03 -.844E+03 -.173E+03 -.121E+03 0.858E+03 0.178E+03 0.401E+01 -.142E+02 -.606E+01 0.135E-01 -.209E-02 -.186E-01
-.179E+03 -.736E+03 0.263E+03 0.185E+03 0.736E+03 -.272E+03 -.622E+01 0.699E+00 0.875E+01 -.126E-01 0.104E-01 0.197E-01
-----------------------------------------------------------------------------------------------
-.650E+02 0.152E+02 0.102E+02 0.114E-12 -.114E-12 0.284E-12 0.650E+02 -.154E+02 -.102E+02 0.517E-02 0.128E+00 -.666E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50118 7.77775 0.68278 0.003463 0.008146 0.009946
6.50517 9.75446 4.82061 -0.002491 0.021125 -0.008665
0.75371 7.77554 2.09100 0.003194 0.006008 -0.001375
0.75598 9.70483 3.44431 -0.000592 0.014377 0.021501
6.55732 13.70708 4.73238 0.010945 -0.087764 -0.066549
0.79495 13.61554 3.33523 -0.024170 -0.017142 0.012367
6.51284 11.61915 0.70118 0.009073 -0.011289 0.028158
6.47580 5.80865 4.79183 0.001733 -0.007351 -0.005424
0.76489 11.61329 2.09464 -0.017752 -0.019020 -0.032385
0.72743 5.78929 3.40205 0.002301 -0.005042 0.012018
2.54129 16.64068 5.73793 0.168702 0.258934 -0.021863
6.50452 7.79252 6.11824 0.002625 -0.000463 0.012854
6.50679 9.71645 10.17776 0.011134 0.031422 -0.017035
0.75761 7.80534 7.51903 0.004301 0.011862 -0.004204
0.76300 9.78820 8.80349 -0.008578 -0.001639 0.010260
6.51170 13.61569 10.27961 0.047494 0.005298 -0.001659
0.77622 13.73277 8.91993 -0.064884 -0.546889 0.307146
6.51500 11.75320 6.09676 0.001400 -0.014648 -0.004898
6.47568 5.78794 10.21631 0.001660 -0.010661 -0.012088
0.75970 11.78855 7.51483 -0.000258 -0.001597 -0.005261
0.72911 5.80945 8.83115 0.001527 0.004412 -0.001376
2.66980 7.77746 0.68308 -0.005074 -0.004473 0.006679
2.67289 9.76008 4.81984 0.002298 -0.011104 -0.027523
4.58542 7.77678 2.09022 -0.003731 0.012169 0.002246
4.59037 9.70530 3.44464 0.001141 0.037156 0.009530
2.71750 13.67552 4.70073 -0.020470 0.151156 0.100678
4.64451 13.63667 3.34481 0.023538 -0.004493 0.034547
2.68462 11.60936 0.71813 0.006877 -0.045792 0.059086
2.64412 5.80370 4.79025 -0.001669 0.005874 -0.003860
4.60435 11.62467 2.10591 0.028964 -0.006367 -0.052151
4.56018 5.79229 3.40240 -0.002438 -0.012366 0.010685
2.67149 7.79214 6.11492 -0.001258 0.001167 0.009706
2.67821 9.71790 10.18262 -0.007900 0.002291 -0.015870
4.58713 7.79907 7.51647 -0.002863 -0.008369 -0.015474
4.59070 9.77379 8.80131 0.007280 -0.013285 0.021470
2.66987 13.59201 10.30885 0.044220 -0.018743 0.000009
4.57261 13.66459 8.93194 0.060985 0.060402 -0.055436
2.67521 11.75617 6.09963 -0.003647 -0.071335 0.027322
2.64460 5.78699 10.21703 -0.002395 -0.006121 -0.009414
4.59503 11.75920 7.50260 -0.004220 -0.017456 0.011014
4.56012 5.80691 8.83012 -0.004457 -0.005161 0.001682
4.57222 16.68713 8.05444 0.018103 0.021118 0.046417
2.72838 15.02362 5.65575 -0.023894 -0.376305 -0.109486
0.85431 14.93506 2.29433 -0.002653 0.010416 -0.006761
2.55984 4.50411 5.86429 0.005637 0.014919 -0.001782
0.64165 4.47947 2.34055 0.005427 0.004386 0.002336
2.77966 14.90925 0.50621 -0.008588 0.032327 0.043979
0.99348 15.16772 8.16848 -0.248788 0.511330 -0.263646
2.55840 4.48062 0.44514 0.005548 0.002883 -0.002089
0.64420 4.52177 7.74309 0.006111 0.005984 0.005638
6.54042 15.03863 5.70516 0.047825 0.116848 0.056836
4.70659 14.94388 2.29279 0.014077 0.005222 0.010906
6.39004 4.51059 5.86729 0.004308 0.001490 -0.003056
4.47557 4.48349 2.33997 0.004437 -0.001583 0.001884
6.60235 14.93205 0.48530 0.026007 0.031359 -0.009773
4.55951 15.05546 8.05598 -0.033438 -0.261762 0.068468
6.39088 4.48162 0.44425 0.003214 0.001279 -0.000456
4.47488 4.51645 7.74565 0.006258 0.001846 0.003403
0.09044 15.02697 1.63889 -0.011001 0.003264 0.003901
7.15085 4.42662 6.51907 0.000438 -0.000364 0.000119
1.40057 4.39074 1.68889 -0.000729 -0.001197 0.000362
2.01205 15.03484 1.14934 -0.002933 0.010732 0.009145
0.24079 15.75919 7.95676 0.090301 -0.029040 0.031180
7.14941 4.39331 1.09663 -0.000978 -0.001722 0.000020
1.40627 4.43290 7.09323 -0.001715 -0.000001 0.001850
7.21867 15.74835 5.63948 -0.098220 -0.036215 -0.030398
3.93329 15.04029 1.64932 -0.014797 0.012571 -0.005707
3.31999 4.41857 6.51643 -0.000442 0.003930 -0.000937
5.23399 4.39495 1.68775 0.000506 -0.002527 -0.001120
5.83903 15.04694 1.13792 -0.021801 -0.001940 0.002961
3.31722 4.39319 1.09706 0.000805 -0.002371 0.001932
5.23624 4.43038 7.09463 0.000943 -0.000591 -0.000180
3.38165 18.40303 7.04121 0.125164 -0.846296 -0.153234
3.46761 17.30509 6.96621 -0.380481 0.434531 -0.025818
6.10736 17.09576 7.80799 0.162956 0.002124 -0.080392
2.77447 17.21521 4.26422 0.105846 -0.017283 0.084944
4.29457 17.22412 9.53218 -0.042665 -0.013952 0.143433
0.95766 16.92449 5.94881 -0.118473 -0.038365 -0.015093
3.45724 19.84627 6.97684 0.182575 0.299442 -0.275963
4.42972 19.41745 5.57667 -0.070900 0.420286 0.119778
-----------------------------------------------------------------------------------
total drift: 0.022527 0.006105 0.001017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1744310366 eV
energy without entropy= -444.1400259444 energy(sigma->0) = -444.16296267
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.925 0.167 1.796
6 0.710 0.927 0.152 1.788
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.954 0.482 2.065
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 0.919 0.060 1.703
16 0.711 0.924 0.151 1.786
17 0.706 0.931 0.173 1.810
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.925 0.057 1.707
25 0.723 0.930 0.062 1.715
26 0.704 0.917 0.167 1.788
27 0.710 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.933 0.154 1.798
37 0.704 0.920 0.170 1.795
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.630 0.965 0.494 2.089
43 1.236 2.974 0.005 4.216
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.946 0.010 4.203
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.004 0.000 0.133
74 0.962 2.255 0.007 3.224
75 1.472 3.755 0.005 5.232
76 1.474 3.749 0.006 5.229
77 1.474 3.753 0.006 5.232
78 1.471 3.758 0.005 5.233
79 1.499 3.576 0.003 5.078
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.40 5.03 177.24
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 774.127
User time (sec): 772.327
System time (sec): 1.800
Elapsed time (sec): 774.159
Maximum memory used (kb): 1582892.
Average memory used (kb): N/A
Minor page faults: 180943
Major page faults: 0
Voluntary context switches: 8036