./iterations/neb0_image09_iter26_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 13:59:18
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.517- 76 1.62 80 1.68 43 1.68 74 1.72 78 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40
18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.61 6 2.38 27 2.38 38 2.39
27 0.607 0.542 0.312- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.335 0.593 0.523- 26 1.61 11 1.68
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.605 0.781- 63 0.98 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.108 0.626 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.753 0.649- 79 0.96
74 0.445 0.689 0.645- 42 1.68 11 1.72
75 0.789 0.681 0.721- 42 1.60
76 0.263 0.682 0.392- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.139 0.663 0.587- 11 1.80
79 0.436 0.790 0.661- 73 0.96
80 0.553 0.658 0.456- 11 1.68
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)
0.849538860 0.308028310 0.062440230
0.850199820 0.385354650 0.444326110
0.099504520 0.307690060 0.192460850
0.099606320 0.383654920 0.317606310
0.860233300 0.543007430 0.439702180
0.103058090 0.537747160 0.304685860
0.847053760 0.459169630 0.066672740
0.845929070 0.230060980 0.442248300
0.099291330 0.458716830 0.192211240
0.095661220 0.229258930 0.313602050
0.352184790 0.659002710 0.517327090
0.850193780 0.308301210 0.565080490
0.849346480 0.384782520 0.939012170
0.099823250 0.309671960 0.694763630
0.100587060 0.388284070 0.813197360
0.852362650 0.537547310 0.950967100
0.103924740 0.543023300 0.820816020
0.851220070 0.464509940 0.559888310
0.845958840 0.229337260 0.942556950
0.101298570 0.466482940 0.690078790
0.096147010 0.230551790 0.814888060
0.349629600 0.308038250 0.062559370
0.350218980 0.384780380 0.443319950
0.599653460 0.308285650 0.192438000
0.600771630 0.384216570 0.318046850
0.350817950 0.541302720 0.436098630
0.607010440 0.542219130 0.312362240
0.354274520 0.458999110 0.069103870
0.345491820 0.229683410 0.442133000
0.602477870 0.461424440 0.199938530
0.595784850 0.229820680 0.313860460
0.349088050 0.307890100 0.564800640
0.351366700 0.384943370 0.939760560
0.599497740 0.308779310 0.693544010
0.600268320 0.386936880 0.812037650
0.354294890 0.537144700 0.953571910
0.601126560 0.541407070 0.819045410
0.351738900 0.463583710 0.560439280
0.346193020 0.229338750 0.942692480
0.601641720 0.465046150 0.690749790
0.595997200 0.230049280 0.814587270
0.591626930 0.662833300 0.743277600
0.334695110 0.592862300 0.522931880
0.113163660 0.589480930 0.208434350
0.334847940 0.178085210 0.540276340
0.084554510 0.177508130 0.215904960
0.363658440 0.589536920 0.046696580
0.109204970 0.604557310 0.780728650
0.334861110 0.177835250 0.041065390
0.084993510 0.180026450 0.713797530
0.873809800 0.591046680 0.540189980
0.616668960 0.591486470 0.209770640
0.834598820 0.178594410 0.540735610
0.585044760 0.178156240 0.215886000
0.861537870 0.590178330 0.043663810
0.596205960 0.596918990 0.743163230
0.834874180 0.177830850 0.040899530
0.584741750 0.179257030 0.714246840
0.013172260 0.594386460 0.149053470
0.933722130 0.175354180 0.600959960
0.183553790 0.173965010 0.155808760
0.263493000 0.594161860 0.106940220
0.107781060 0.626154770 0.705328590
0.933858730 0.174162370 0.100987230
0.184550210 0.176139180 0.654115350
0.952440080 0.621772340 0.533965590
0.515323620 0.595634770 0.151036070
0.433826010 0.174741370 0.600540650
0.683998940 0.174514080 0.155768470
0.763320230 0.594441460 0.105540510
0.433851470 0.174331470 0.101191110
0.684075620 0.175710750 0.654261020
0.441443150 0.752666430 0.648659070
0.444943080 0.688579120 0.644703510
0.789387110 0.680509920 0.720870120
0.263177500 0.681957020 0.392349580
0.542194330 0.679990070 0.880939440
0.138787670 0.663036460 0.587084900
0.436101230 0.790034500 0.661216810
0.553485430 0.657922340 0.455640250
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)
0.84953886 0.30802831 0.06244023
0.85019982 0.38535465 0.44432611
0.09950452 0.30769006 0.19246085
0.09960632 0.38365492 0.31760631
0.86023330 0.54300743 0.43970218
0.10305809 0.53774716 0.30468586
0.84705376 0.45916963 0.06667274
0.84592907 0.23006098 0.44224830
0.09929133 0.45871683 0.19221124
0.09566122 0.22925893 0.31360205
0.35218479 0.65900271 0.51732709
0.85019378 0.30830121 0.56508049
0.84934648 0.38478252 0.93901217
0.09982325 0.30967196 0.69476363
0.10058706 0.38828407 0.81319736
0.85236265 0.53754731 0.95096710
0.10392474 0.54302330 0.82081602
0.85122007 0.46450994 0.55988831
0.84595884 0.22933726 0.94255695
0.10129857 0.46648294 0.69007879
0.09614701 0.23055179 0.81488806
0.34962960 0.30803825 0.06255937
0.35021898 0.38478038 0.44331995
0.59965346 0.30828565 0.19243800
0.60077163 0.38421657 0.31804685
0.35081795 0.54130272 0.43609863
0.60701044 0.54221913 0.31236224
0.35427452 0.45899911 0.06910387
0.34549182 0.22968341 0.44213300
0.60247787 0.46142444 0.19993853
0.59578485 0.22982068 0.31386046
0.34908805 0.30789010 0.56480064
0.35136670 0.38494337 0.93976056
0.59949774 0.30877931 0.69354401
0.60026832 0.38693688 0.81203765
0.35429489 0.53714470 0.95357191
0.60112656 0.54140707 0.81904541
0.35173890 0.46358371 0.56043928
0.34619302 0.22933875 0.94269248
0.60164172 0.46504615 0.69074979
0.59599720 0.23004928 0.81458727
0.59162693 0.66283330 0.74327760
0.33469511 0.59286230 0.52293188
0.11316366 0.58948093 0.20843435
0.33484794 0.17808521 0.54027634
0.08455451 0.17750813 0.21590496
0.36365844 0.58953692 0.04669658
0.10920497 0.60455731 0.78072865
0.33486111 0.17783525 0.04106539
0.08499351 0.18002645 0.71379753
0.87380980 0.59104668 0.54018998
0.61666896 0.59148647 0.20977064
0.83459882 0.17859441 0.54073561
0.58504476 0.17815624 0.21588600
0.86153787 0.59017833 0.04366381
0.59620596 0.59691899 0.74316323
0.83487418 0.17783085 0.04089953
0.58474175 0.17925703 0.71424684
0.01317226 0.59438646 0.14905347
0.93372213 0.17535418 0.60095996
0.18355379 0.17396501 0.15580876
0.26349300 0.59416186 0.10694022
0.10778106 0.62615477 0.70532859
0.93385873 0.17416237 0.10098723
0.18455021 0.17613918 0.65411535
0.95244008 0.62177234 0.53396559
0.51532362 0.59563477 0.15103607
0.43382601 0.17474137 0.60054065
0.68399894 0.17451408 0.15576847
0.76332023 0.59444146 0.10554051
0.43385147 0.17433147 0.10119111
0.68407562 0.17571075 0.65426102
0.44144315 0.75266643 0.64865907
0.44494308 0.68857912 0.64470351
0.78938711 0.68050992 0.72087012
0.26317750 0.68195702 0.39234958
0.54219433 0.67999007 0.88093944
0.13878767 0.66303646 0.58708490
0.43610123 0.79003450 0.66121681
0.55348543 0.65792234 0.45564025
position of ions in cartesian coordinates (Angst):
6.51010124 7.80118658 0.67668101
6.51516624 9.75956894 4.81527758
0.76251309 7.79262000 2.08574827
0.76329319 9.71652123 3.44198216
6.59205380 13.75231477 4.76516685
0.78974445 13.61909212 3.30195988
6.49105767 11.62902188 0.72254982
6.48243906 5.82657039 4.79275981
0.76087939 11.61755418 2.08304318
0.73306149 5.80625751 3.39858695
2.69882726 16.69003443 5.60640818
6.51511996 7.80809810 6.12392419
6.50862701 9.74507906 10.17631903
0.76495555 7.84281399 7.52933410
0.77080870 9.83376001 8.81283122
6.53174022 13.61403068 10.30587771
0.79638568 13.75271670 8.89539662
6.52298452 11.76427164 6.06765519
6.48266719 5.80824131 10.21473473
0.77626107 11.81424024 7.47856327
0.73678415 5.83900074 8.83115378
2.67924659 7.80143833 0.67797216
2.68376307 9.74502486 4.80437356
4.59520443 7.80770403 2.08550064
4.60377308 9.73074570 3.44675641
2.68835303 13.70914095 4.72611424
4.65158170 13.73235013 3.38515081
2.71484107 11.62470326 0.74889661
2.64753837 5.81700798 4.79151028
4.61684817 11.68612765 2.16678583
4.56555888 5.82048451 3.40138741
2.67509664 7.79768625 6.12089138
2.69255816 9.74915278 10.18442953
4.59401113 7.82020656 7.51611676
4.59991616 9.79964081 8.80026314
2.71499717 13.60383410 10.33410672
4.60649294 13.71178374 8.87620806
2.69541036 11.74081376 6.07362619
2.65291173 5.80827905 10.21620351
4.61044066 11.77785180 7.48583507
4.56718614 5.82627408 8.82789404
4.53369633 16.78704872 8.05509260
2.56480210 15.01494918 5.66714875
0.86718444 14.92931193 2.25885724
2.56597325 4.51022165 5.85511517
0.64794967 4.49560640 2.33981819
2.78675099 14.93072994 0.50606298
0.83684861 15.31113934 8.46095937
2.56607417 4.50389111 0.44503631
0.65131377 4.55938588 7.73560942
6.69609188 14.96896643 5.85417926
4.72559591 14.98010464 2.27333897
6.39561422 4.52311775 5.86009240
4.48325650 4.51202057 2.33961271
6.60205085 14.94697442 0.47319606
4.56878589 15.11768972 8.05385315
6.39772433 4.50377967 0.44323884
4.48093450 4.53989939 7.74047871
0.10094035 15.05355036 1.61533121
7.15520605 4.44105503 6.51275934
1.40659105 4.40587264 1.68854004
2.01917321 15.04786210 1.15893897
0.82593704 15.85812094 7.64382932
7.15625283 4.41087102 1.09442487
1.41422671 4.46093610 7.08881812
7.29864358 15.74713064 5.78672393
3.94897643 15.08516531 1.63681716
3.32445210 4.42553488 6.50821516
5.24155228 4.41977849 1.68810341
5.84939925 15.05494330 1.14376995
3.32464720 4.41515368 1.09663437
5.24213988 4.45008560 7.09039678
3.38282300 19.06218054 7.02968699
3.40964332 17.43909251 6.98681956
6.04915236 17.23473034 7.81225692
2.01675550 17.27137988 4.25199441
4.15488937 17.22156451 9.54696976
1.06354379 16.79219399 6.36239170
3.34188734 20.00857175 7.16577849
4.24141420 16.66267277 4.93789186
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2360
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2098097E+04 (-0.1161284E+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 = 24185.86469303
-Hartree energ DENC = -38358.06779623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34344325
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00172091
eigenvalues EBANDS = -540.12910350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.09686853 eV
energy without entropy = 2098.09858944 energy(sigma->0) = 2098.09744216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240684E+04 (-0.2151104E+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 = 24185.86469303
-Hartree energ DENC = -38358.06779623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34344325
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01573344
eigenvalues EBANDS = -2780.83028599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58685961 eV
energy without entropy = -142.60259306 energy(sigma->0) = -142.59210409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3239296E+03 (-0.3205744E+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 = 24185.86469303
-Hartree energ DENC = -38358.06779623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34344325
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01489073
eigenvalues EBANDS = -3104.72925869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.51645649 eV
energy without entropy = -466.50156575 energy(sigma->0) = -466.51149291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275354E+02 (-0.1270556E+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 = 24185.86469303
-Hartree energ DENC = -38358.06779623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34344325
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01677408
eigenvalues EBANDS = -3117.48091713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.26999827 eV
energy without entropy = -479.25322419 energy(sigma->0) = -479.26440691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4584952E+00 (-0.4582848E+00)
number of electron 325.9999780 magnetization
augmentation part 12.2214180 magnetization
Broyden mixing:
rms(total) = 0.42776E+01 rms(broyden)= 0.42743E+01
rms(prec ) = 0.44616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38358.06779623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34344325
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01681938
eigenvalues EBANDS = -3117.93936700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.72849344 eV
energy without entropy = -479.71167406 energy(sigma->0) = -479.72288698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3259639E+02 (-0.1430063E+02)
number of electron 325.9999819 magnetization
augmentation part 9.4648333 magnetization
Broyden mixing:
rms(total) = 0.27156E+01 rms(broyden)= 0.27137E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38764.43636404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62145540
PAW double counting = 19907.20673575 -19238.24989550
entropy T*S EENTRO = 0.00843043
eigenvalues EBANDS = -2699.02903282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.13210354 eV
energy without entropy = -447.14053397 energy(sigma->0) = -447.13491368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1803240E+01 (-0.7268013E+01)
number of electron 325.9999823 magnetization
augmentation part 9.1180768 magnetization
Broyden mixing:
rms(total) = 0.13635E+01 rms(broyden)= 0.13617E+01
rms(prec ) = 0.14304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
1.1964 0.7950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38819.85954947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66052045
PAW double counting = 26912.26492044 -26243.35972190
entropy T*S EENTRO = -0.01457453
eigenvalues EBANDS = -2649.37350571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.93534348 eV
energy without entropy = -448.92076895 energy(sigma->0) = -448.93048530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.2646256E+01 (-0.7841140E+00)
number of electron 325.9999824 magnetization
augmentation part 9.0738452 magnetization
Broyden mixing:
rms(total) = 0.91138E+00 rms(broyden)= 0.90938E+00
rms(prec ) = 0.97397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0387
1.4039 1.1900 0.5222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38828.30189377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22031028
PAW double counting = 30855.88177710 -30186.56685673
entropy T*S EENTRO = -0.01790618
eigenvalues EBANDS = -2641.25108503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28908709 eV
energy without entropy = -446.27118091 energy(sigma->0) = -446.28311836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5761513E+00 (-0.1814483E+01)
number of electron 325.9999821 magnetization
augmentation part 9.4233798 magnetization
Broyden mixing:
rms(total) = 0.51272E+00 rms(broyden)= 0.50941E+00
rms(prec ) = 0.59265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.2064 0.9664 0.9664 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38846.86446899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75156295
PAW double counting = 33077.89908450 -32408.44000557
entropy T*S EENTRO = -0.00668080
eigenvalues EBANDS = -2624.95129777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.86523843 eV
energy without entropy = -446.85855764 energy(sigma->0) = -446.86301150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.9492380E+00 (-0.7434402E-01)
number of electron 325.9999821 magnetization
augmentation part 9.2321759 magnetization
Broyden mixing:
rms(total) = 0.24748E+00 rms(broyden)= 0.24531E+00
rms(prec ) = 0.26886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.2743 1.0546 1.0546 0.9373 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.48758194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66845542
PAW double counting = 35012.33677603 -34343.12776892
entropy T*S EENTRO = -0.06239606
eigenvalues EBANDS = -2597.99005222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91600045 eV
energy without entropy = -445.85360439 energy(sigma->0) = -445.89520176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6901340E-01 (-0.1409256E+00)
number of electron 325.9999823 magnetization
augmentation part 9.3115941 magnetization
Broyden mixing:
rms(total) = 0.32080E+00 rms(broyden)= 0.31911E+00
rms(prec ) = 0.37636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.2668 1.5640 0.9503 0.9503 0.5336 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38880.19764222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12503760
PAW double counting = 35077.87977403 -34408.62035057
entropy T*S EENTRO = -0.02477862
eigenvalues EBANDS = -2593.89362131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98501385 eV
energy without entropy = -445.96023523 energy(sigma->0) = -445.97675431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6100929E-02 (-0.1875559E+00)
number of electron 325.9999823 magnetization
augmentation part 9.1306198 magnetization
Broyden mixing:
rms(total) = 0.35593E+00 rms(broyden)= 0.35320E+00
rms(prec ) = 0.40292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.3013 2.3013 0.9402 0.9402 0.9421 0.4940 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38878.83589832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26681480
PAW double counting = 35030.33451285 -34361.02669243
entropy T*S EENTRO = -0.04005166
eigenvalues EBANDS = -2595.42416541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97891292 eV
energy without entropy = -445.93886126 energy(sigma->0) = -445.96556237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3937268E-01 (-0.2130669E+00)
number of electron 325.9999822 magnetization
augmentation part 9.3423447 magnetization
Broyden mixing:
rms(total) = 0.39913E+00 rms(broyden)= 0.39647E+00
rms(prec ) = 0.46036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.3977 2.3977 0.9513 0.9513 0.9073 0.6362 0.4517 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38877.44798417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03625880
PAW double counting = 34729.52935119 -34060.08223254
entropy T*S EENTRO = -0.00561207
eigenvalues EBANDS = -2596.79463405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01828561 eV
energy without entropy = -446.01267354 energy(sigma->0) = -446.01641492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1165091E+00 (-0.2645106E-01)
number of electron 325.9999822 magnetization
augmentation part 9.2558373 magnetization
Broyden mixing:
rms(total) = 0.63679E-01 rms(broyden)= 0.61216E-01
rms(prec ) = 0.72534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.5141 2.5141 1.0640 0.9883 0.9883 0.6543 0.6543 0.4597 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.49235461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12596984
PAW double counting = 34713.88942455 -34044.43628868
entropy T*S EENTRO = -0.07429847
eigenvalues EBANDS = -2597.66079636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90177649 eV
energy without entropy = -445.82747801 energy(sigma->0) = -445.87701033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7128237E-02 (-0.3183153E-02)
number of electron 325.9999822 magnetization
augmentation part 9.2432707 magnetization
Broyden mixing:
rms(total) = 0.22829E-01 rms(broyden)= 0.21402E-01
rms(prec ) = 0.25178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.5932 2.5932 1.1839 0.8912 0.8912 0.7538 0.7538 0.6355 0.4650 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.40517604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14822314
PAW double counting = 34691.39584441 -34021.93027492
entropy T*S EENTRO = -0.07945674
eigenvalues EBANDS = -2597.78463182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90890472 eV
energy without entropy = -445.82944798 energy(sigma->0) = -445.88241914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2469437E-02 (-0.3644672E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2376772 magnetization
Broyden mixing:
rms(total) = 0.24109E-01 rms(broyden)= 0.23976E-01
rms(prec ) = 0.27940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.8008 2.2533 1.7183 0.9767 0.9767 0.8862 0.6735 0.6735 0.5993 0.4519
0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.47797481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19077983
PAW double counting = 34661.78884863 -33992.31804533
entropy T*S EENTRO = -0.07879624
eigenvalues EBANDS = -2597.76275348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91137416 eV
energy without entropy = -445.83257792 energy(sigma->0) = -445.88510875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2206357E-02 (-0.1400885E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2303976 magnetization
Broyden mixing:
rms(total) = 0.37133E-01 rms(broyden)= 0.37096E-01
rms(prec ) = 0.42954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.9250 2.2908 2.0013 0.9425 0.9425 0.7513 0.7513 0.8324 0.7425 0.6051
0.4612 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.74427063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23430801
PAW double counting = 34666.64515680 -33997.18021866
entropy T*S EENTRO = -0.07869322
eigenvalues EBANDS = -2597.53643006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91358052 eV
energy without entropy = -445.83488730 energy(sigma->0) = -445.88734944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1513661E-02 (-0.2099354E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2448624 magnetization
Broyden mixing:
rms(total) = 0.18873E-01 rms(broyden)= 0.18494E-01
rms(prec ) = 0.22349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
3.1758 2.3653 2.1164 1.1764 0.9082 0.9082 0.9734 0.7641 0.7641 0.7370
0.7370 0.4595 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.57337265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22758473
PAW double counting = 34644.54201125 -33975.07510912
entropy T*S EENTRO = -0.07920479
eigenvalues EBANDS = -2597.70357082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91509418 eV
energy without entropy = -445.83588939 energy(sigma->0) = -445.88869258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2682306E-02 (-0.1231500E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2373610 magnetization
Broyden mixing:
rms(total) = 0.14244E-01 rms(broyden)= 0.14130E-01
rms(prec ) = 0.16415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
3.2847 2.5570 2.5570 1.1548 1.1548 0.9211 0.9211 0.9706 0.7533 0.7533
0.6753 0.6753 0.4604 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38876.08728669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22411716
PAW double counting = 34631.72983842 -33962.26362589
entropy T*S EENTRO = -0.07907072
eigenvalues EBANDS = -2598.18831601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91777648 eV
energy without entropy = -445.83870576 energy(sigma->0) = -445.89141958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2037078E-02 (-0.9532978E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2447098 magnetization
Broyden mixing:
rms(total) = 0.10581E-01 rms(broyden)= 0.10479E-01
rms(prec ) = 0.12402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
4.0696 2.5533 2.4088 1.9067 0.9530 0.9530 1.0291 1.0291 0.7381 0.7381
0.7166 0.7166 0.6456 0.4603 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.90490548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22014531
PAW double counting = 34637.49978207 -33968.03420211
entropy T*S EENTRO = -0.07881775
eigenvalues EBANDS = -2598.36838284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91981356 eV
energy without entropy = -445.84099581 energy(sigma->0) = -445.89354098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9958548E-03 (-0.3082424E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2415852 magnetization
Broyden mixing:
rms(total) = 0.32289E-02 rms(broyden)= 0.31481E-02
rms(prec ) = 0.36621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
4.8627 2.7341 2.3572 1.6314 1.6314 0.9733 0.9733 1.0171 1.0171 0.7474
0.7474 0.2926 0.4604 0.6965 0.6965 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.74058294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22198784
PAW double counting = 34637.32168152 -33967.85440261
entropy T*S EENTRO = -0.07888170
eigenvalues EBANDS = -2598.53717877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92080942 eV
energy without entropy = -445.84192771 energy(sigma->0) = -445.89451552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6115883E-03 (-0.2185672E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2426167 magnetization
Broyden mixing:
rms(total) = 0.75578E-02 rms(broyden)= 0.75362E-02
rms(prec ) = 0.85990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
5.2557 2.9346 2.4227 1.6097 1.6097 1.1385 0.9581 0.9581 0.2926 0.7550
0.7550 0.4604 0.7979 0.7979 0.7296 0.7296 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.80072594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22811363
PAW double counting = 34645.09403817 -33975.62845768
entropy T*S EENTRO = -0.07903962
eigenvalues EBANDS = -2598.48191681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92142100 eV
energy without entropy = -445.84238139 energy(sigma->0) = -445.89507446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1573075E-03 (-0.3702921E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2417003 magnetization
Broyden mixing:
rms(total) = 0.36986E-02 rms(broyden)= 0.36936E-02
rms(prec ) = 0.41692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
6.2223 2.8701 2.1997 2.0290 1.7145 1.1497 1.1497 0.9512 0.9512 0.9532
0.9532 0.7517 0.7517 0.2926 0.4604 0.6874 0.6874 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.72772453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22569294
PAW double counting = 34646.62928439 -33977.16382931
entropy T*S EENTRO = -0.07906825
eigenvalues EBANDS = -2598.55250079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92157831 eV
energy without entropy = -445.84251006 energy(sigma->0) = -445.89522223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1661332E-03 (-0.5300010E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2416575 magnetization
Broyden mixing:
rms(total) = 0.13250E-02 rms(broyden)= 0.13104E-02
rms(prec ) = 0.15187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
6.3853 3.1117 2.3174 2.2615 1.5039 1.0576 1.0576 1.2376 0.9484 0.9484
0.9419 0.9419 0.7501 0.7501 0.2926 0.4604 0.7033 0.7033 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.65644566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22273840
PAW double counting = 34644.57770139 -33975.11205315
entropy T*S EENTRO = -0.07908307
eigenvalues EBANDS = -2598.62116959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92174444 eV
energy without entropy = -445.84266137 energy(sigma->0) = -445.89538342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1231616E-03 (-0.1661237E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2406385 magnetization
Broyden mixing:
rms(total) = 0.25066E-02 rms(broyden)= 0.24872E-02
rms(prec ) = 0.28948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
7.0798 3.1428 2.5087 2.5087 1.1484 1.1484 1.3860 1.3860 0.9608 0.9608
0.2926 0.7495 0.7495 0.9154 0.9154 0.9119 0.4604 0.6900 0.6900 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.66193830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22436686
PAW double counting = 34646.72281010 -33977.25764271
entropy T*S EENTRO = -0.07904103
eigenvalues EBANDS = -2598.61698977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92186761 eV
energy without entropy = -445.84282658 energy(sigma->0) = -445.89552060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5738130E-04 (-0.8954631E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2409454 magnetization
Broyden mixing:
rms(total) = 0.94100E-03 rms(broyden)= 0.93859E-03
rms(prec ) = 0.10866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
7.1352 3.3077 2.4747 2.4747 1.1854 1.1854 1.1810 1.0761 0.9251 0.9251
0.9845 0.9845 0.9888 0.9888 0.7481 0.7481 0.2926 0.4604 0.6862 0.6862
0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.65691090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22427245
PAW double counting = 34646.40673107 -33976.94123632
entropy T*S EENTRO = -0.07903540
eigenvalues EBANDS = -2598.62231313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92192499 eV
energy without entropy = -445.84288959 energy(sigma->0) = -445.89557985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1750116E-04 (-0.2556328E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2412895 magnetization
Broyden mixing:
rms(total) = 0.46246E-03 rms(broyden)= 0.45062E-03
rms(prec ) = 0.50182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
7.3861 3.2438 2.6617 2.5355 1.8027 1.8027 1.1172 1.1172 1.0985 1.0985
0.9830 0.9830 0.9299 0.9299 0.7505 0.7505 0.2926 0.4604 0.7806 0.6835
0.6835 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.65678420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22421827
PAW double counting = 34646.36216966 -33976.89675106
entropy T*S EENTRO = -0.07903370
eigenvalues EBANDS = -2598.62232871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92194249 eV
energy without entropy = -445.84290879 energy(sigma->0) = -445.89559792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3152667E-04 (-0.3983684E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2411794 magnetization
Broyden mixing:
rms(total) = 0.38615E-03 rms(broyden)= 0.38514E-03
rms(prec ) = 0.43224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
7.5411 3.7655 2.7913 2.0850 2.0850 1.7838 1.1268 1.1268 1.0408 1.0408
0.9313 0.9313 0.9980 0.9980 0.2926 0.7502 0.7502 0.8085 0.8085 0.4604
0.6830 0.6830 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.63798275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22360173
PAW double counting = 34645.08351536 -33975.61843080
entropy T*S EENTRO = -0.07904137
eigenvalues EBANDS = -2598.64020342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92197402 eV
energy without entropy = -445.84293265 energy(sigma->0) = -445.89562689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1327139E-04 (-0.2592583E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2411169 magnetization
Broyden mixing:
rms(total) = 0.85127E-03 rms(broyden)= 0.85032E-03
rms(prec ) = 0.95950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
7.5868 4.0756 2.7235 2.4213 2.4213 1.2003 1.2003 0.9157 0.9157 1.2348
1.2348 0.9768 0.9768 1.0120 0.9088 0.9088 0.7505 0.7505 0.2926 0.4604
0.6844 0.6844 0.6189 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.62930543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22336711
PAW double counting = 34645.28458651 -33975.81935730
entropy T*S EENTRO = -0.07903769
eigenvalues EBANDS = -2598.64880772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92198729 eV
energy without entropy = -445.84294959 energy(sigma->0) = -445.89564139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5636313E-05 (-0.6725953E-07)
number of electron 325.9999822 magnetization
augmentation part 9.2411169 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24185.86469303
-Hartree energ DENC = -38875.62621045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22326643
PAW double counting = 34645.32531272 -33975.85982294
entropy T*S EENTRO = -0.07904147
eigenvalues EBANDS = -2598.65206446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92199292 eV
energy without entropy = -445.84295145 energy(sigma->0) = -445.89564577
--------------------------------------------------------------------------------------------------------
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 -89.9272 2 -89.9338 3 -89.9232 4 -89.9173 5 -90.0612
6 -90.0811 7 -89.8073 8 -90.2758 9 -89.8035 10 -90.2684
11 -89.7376 12 -89.8979 13 -89.9345 14 -89.9273 15 -90.0182
16 -90.2239 17 -90.1987 18 -89.9101 19 -90.2591 20 -89.9710
21 -90.2745 22 -89.9287 23 -89.9450 24 -89.9278 25 -89.9047
26 -90.0077 27 -90.1476 28 -89.8094 29 -90.2777 30 -89.8311
31 -90.2718 32 -89.9002 33 -89.9456 34 -89.9092 35 -89.9784
36 -90.2029 37 -90.3044 38 -89.9165 39 -90.2605 40 -89.9683
41 -90.2715 42 -90.0352 43 -76.1169 44 -76.8502 45 -77.0480
46 -77.0485 47 -76.7963 48 -76.2466 49 -77.0499 50 -77.0562
51 -76.3504 52 -76.8247 53 -77.0415 54 -77.0483 55 -76.8367
56 -76.5174 57 -77.0503 58 -77.0450 59 -40.0600 60 -40.3586
61 -40.3869 62 -39.9199 63 -39.5317 64 -40.3834 65 -40.3620
66 -39.8747 67 -40.0010 68 -40.3692 69 -40.3831 70 -39.9570
71 -40.3857 72 -40.3547 73 -37.7857 74 -67.9041 75 -80.2363
76 -79.4548 77 -80.2092 78 -79.4387 79 -77.8440 80 -79.3100
E-fermi : -0.9521 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6426 2.00000
2 -24.1434 2.00000
3 -23.9734 2.00000
4 -23.2458 2.00000
5 -23.0162 2.00000
6 -22.2158 2.00000
7 -21.7884 2.00000
8 -21.7449 2.00000
9 -21.6720 2.00000
10 -21.2596 2.00000
11 -21.2577 2.00000
12 -21.2561 2.00000
13 -21.2516 2.00000
14 -21.0924 2.00000
15 -21.0466 2.00000
16 -20.8201 2.00000
17 -20.7602 2.00000
18 -20.6029 2.00000
19 -20.5200 2.00000
20 -20.4698 2.00000
21 -20.3868 2.00000
22 -20.1555 2.00000
23 -14.8829 2.00000
24 -12.4382 2.00000
25 -11.7444 2.00000
26 -11.4343 2.00000
27 -11.3659 2.00000
28 -11.0031 2.00000
29 -10.9467 2.00000
30 -10.8119 2.00000
31 -10.6348 2.00000
32 -10.4827 2.00000
33 -10.4768 2.00000
34 -10.3658 2.00000
35 -10.3536 2.00000
36 -10.2363 2.00000
37 -10.1726 2.00000
38 -10.1304 2.00000
39 -10.1113 2.00000
40 -10.0663 2.00000
41 -9.7370 2.00000
42 -9.7209 2.00000
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44 -9.6261 2.00000
45 -9.5571 2.00000
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47 -9.2817 2.00000
48 -9.2378 2.00000
49 -9.1135 2.00000
50 -8.9010 2.00000
51 -8.8903 2.00000
52 -8.7420 2.00000
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55 -8.3445 2.00000
56 -8.1517 2.00000
57 -7.9224 2.00000
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60 -7.7641 2.00000
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62 -7.6324 2.00000
63 -7.4897 2.00000
64 -7.2663 2.00000
65 -7.1840 2.00000
66 -7.0746 2.00000
67 -7.0272 2.00000
68 -6.9825 2.00000
69 -6.9193 2.00000
70 -6.9138 2.00000
71 -6.8226 2.00000
72 -6.6828 2.00000
73 -6.5771 2.00000
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75 -6.3443 2.00000
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77 -6.2794 2.00000
78 -6.2452 2.00000
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80 -5.9899 2.00000
81 -5.8989 2.00000
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84 -5.7710 2.00000
85 -5.6510 2.00000
86 -5.5967 2.00000
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88 -5.5105 2.00000
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91 -5.1303 2.00000
92 -5.0890 2.00000
93 -5.0766 2.00000
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95 -5.0476 2.00000
96 -4.9353 2.00000
97 -4.9310 2.00000
98 -4.8417 2.00000
99 -4.8121 2.00000
100 -4.7989 2.00000
101 -4.7747 2.00000
102 -4.7187 2.00000
103 -4.7129 2.00000
104 -4.6694 2.00000
105 -4.6648 2.00000
106 -4.5943 2.00000
107 -4.5767 2.00000
108 -4.5172 2.00000
109 -4.4977 2.00000
110 -4.4723 2.00000
111 -4.4376 2.00000
112 -4.2854 2.00000
113 -4.2614 2.00000
114 -4.2073 2.00000
115 -4.1954 2.00000
116 -4.1798 2.00000
117 -4.1262 2.00000
118 -4.1053 2.00000
119 -4.0620 2.00000
120 -3.9825 2.00000
121 -3.9319 2.00000
122 -3.8677 2.00000
123 -3.8235 2.00000
124 -3.7911 2.00000
125 -3.7229 2.00000
126 -3.6610 2.00000
127 -3.6167 2.00000
128 -3.6072 2.00000
129 -3.5639 2.00000
130 -3.5489 2.00000
131 -3.5165 2.00000
132 -3.4571 2.00000
133 -3.4073 2.00000
134 -3.2854 2.00000
135 -3.2364 2.00000
136 -3.2271 2.00000
137 -3.0014 2.00000
138 -2.6828 2.00000
139 -2.6739 2.00000
140 -2.6089 2.00000
141 -2.5036 2.00000
142 -2.4247 2.00000
143 -2.4095 2.00000
144 -2.3742 2.00000
145 -2.3675 2.00000
146 -2.3207 2.00000
147 -2.2998 2.00000
148 -2.2830 2.00000
149 -2.2601 2.00000
150 -2.1519 2.00000
151 -2.0923 2.00000
152 -2.0659 2.00000
153 -2.0410 2.00000
154 -2.0313 2.00000
155 -2.0267 2.00000
156 -1.9129 2.00000
157 -1.8447 2.00000
158 -1.7343 2.00000
159 -1.6469 2.00001
160 -1.5178 2.00047
161 -1.0911 1.91603
162 -0.9936 1.34273
163 -0.9734 1.17876
164 -0.6550 -0.05659
165 0.2323 -0.00000
166 0.5583 -0.00000
167 0.5658 -0.00000
168 0.6225 -0.00000
169 0.6264 -0.00000
170 0.6340 -0.00000
171 0.8119 -0.00000
172 0.8465 -0.00000
173 0.8935 -0.00000
174 0.9088 -0.00000
175 1.0017 -0.00000
176 1.1011 -0.00000
177 1.1507 -0.00000
178 1.2884 -0.00000
179 1.5347 -0.00000
180 1.5456 -0.00000
181 1.6383 -0.00000
182 1.6545 -0.00000
183 1.9854 -0.00000
184 1.9989 -0.00000
185 2.0561 -0.00000
186 2.1381 -0.00000
187 2.1947 -0.00000
188 2.2377 -0.00000
189 2.3201 -0.00000
190 2.3541 -0.00000
191 2.3881 -0.00000
192 2.4060 -0.00000
193 2.4614 -0.00000
194 2.4922 -0.00000
195 2.5517 -0.00000
196 2.7086 -0.00000
197 2.7270 -0.00000
198 2.7794 -0.00000
199 2.9242 -0.00000
200 2.9983 -0.00000
201 3.0987 -0.00000
202 3.1037 -0.00000
203 3.1126 -0.00000
204 3.1446 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6415 2.00000
2 -24.1429 2.00000
3 -23.9730 2.00000
4 -23.2470 2.00000
5 -23.0140 2.00000
6 -22.2148 2.00000
7 -21.6325 2.00000
8 -21.6291 2.00000
9 -21.5989 2.00000
10 -21.5960 2.00000
11 -21.5078 2.00000
12 -21.4814 2.00000
13 -20.9409 2.00000
14 -20.9377 2.00000
15 -20.9020 2.00000
16 -20.8982 2.00000
17 -20.6721 2.00000
18 -20.6484 2.00000
19 -20.6006 2.00000
20 -20.4844 2.00000
21 -20.3922 2.00000
22 -20.1557 2.00000
23 -14.8818 2.00000
24 -11.9095 2.00000
25 -11.9029 2.00000
26 -11.2672 2.00000
27 -11.2518 2.00000
28 -11.0234 2.00000
29 -11.0165 2.00000
30 -10.9018 2.00000
31 -10.8970 2.00000
32 -10.7212 2.00000
33 -10.7022 2.00000
34 -10.5872 2.00000
35 -10.5540 2.00000
36 -10.3726 2.00000
37 -10.3657 2.00000
38 -10.3391 2.00000
39 -10.3284 2.00000
40 -9.7812 2.00000
41 -9.7519 2.00000
42 -9.6396 2.00000
43 -9.6309 2.00000
44 -9.5848 2.00000
45 -9.4748 2.00000
46 -9.4686 2.00000
47 -9.4300 2.00000
48 -9.3430 2.00000
49 -9.2898 2.00000
50 -8.7437 2.00000
51 -8.7090 2.00000
52 -8.5745 2.00000
53 -8.5422 2.00000
54 -8.5196 2.00000
55 -8.4357 2.00000
56 -8.2646 2.00000
57 -8.0926 2.00000
58 -7.7159 2.00000
59 -7.6392 2.00000
60 -7.6155 2.00000
61 -7.5956 2.00000
62 -7.5110 2.00000
63 -7.4072 2.00000
64 -7.2673 2.00000
65 -7.0122 2.00000
66 -6.9409 2.00000
67 -6.8318 2.00000
68 -6.7532 2.00000
69 -6.7174 2.00000
70 -6.5750 2.00000
71 -6.5009 2.00000
72 -6.4118 2.00000
73 -6.2877 2.00000
74 -6.1831 2.00000
75 -6.1064 2.00000
76 -6.0590 2.00000
77 -6.0248 2.00000
78 -5.9959 2.00000
79 -5.9517 2.00000
80 -5.8403 2.00000
81 -5.8323 2.00000
82 -5.6847 2.00000
83 -5.6331 2.00000
84 -5.5364 2.00000
85 -5.5333 2.00000
86 -5.4535 2.00000
87 -5.4471 2.00000
88 -5.4261 2.00000
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90 -5.3039 2.00000
91 -5.2898 2.00000
92 -5.2417 2.00000
93 -5.1910 2.00000
94 -5.1249 2.00000
95 -5.1016 2.00000
96 -5.0469 2.00000
97 -5.0166 2.00000
98 -4.9972 2.00000
99 -4.9679 2.00000
100 -4.9506 2.00000
101 -4.8819 2.00000
102 -4.8002 2.00000
103 -4.7583 2.00000
104 -4.7245 2.00000
105 -4.6288 2.00000
106 -4.6005 2.00000
107 -4.5821 2.00000
108 -4.5615 2.00000
109 -4.5177 2.00000
110 -4.4553 2.00000
111 -4.4383 2.00000
112 -4.3924 2.00000
113 -4.3627 2.00000
114 -4.2955 2.00000
115 -4.2613 2.00000
116 -4.2083 2.00000
117 -4.1867 2.00000
118 -4.1404 2.00000
119 -4.1089 2.00000
120 -4.0351 2.00000
121 -4.0074 2.00000
122 -3.9735 2.00000
123 -3.9432 2.00000
124 -3.9182 2.00000
125 -3.8707 2.00000
126 -3.8231 2.00000
127 -3.7586 2.00000
128 -3.7452 2.00000
129 -3.6836 2.00000
130 -3.5964 2.00000
131 -3.4690 2.00000
132 -3.4095 2.00000
133 -3.3801 2.00000
134 -3.3620 2.00000
135 -3.3073 2.00000
136 -3.2968 2.00000
137 -3.2395 2.00000
138 -3.1741 2.00000
139 -3.1255 2.00000
140 -3.1012 2.00000
141 -3.0593 2.00000
142 -2.9994 2.00000
143 -2.9569 2.00000
144 -2.9339 2.00000
145 -2.6355 2.00000
146 -2.5541 2.00000
147 -2.4124 2.00000
148 -2.4067 2.00000
149 -2.2979 2.00000
150 -2.2789 2.00000
151 -2.2110 2.00000
152 -2.2087 2.00000
153 -2.1195 2.00000
154 -2.1079 2.00000
155 -2.0721 2.00000
156 -2.0372 2.00000
157 -1.9827 2.00000
158 -1.9368 2.00000
159 -1.8927 2.00000
160 -1.8609 2.00000
161 -1.7986 2.00000
162 -1.7346 2.00000
163 -1.6503 2.00001
164 -0.9778 1.21523
165 0.3121 -0.00000
166 0.3303 -0.00000
167 0.7674 -0.00000
168 0.7791 -0.00000
169 1.4410 -0.00000
170 1.4955 -0.00000
171 1.5485 -0.00000
172 1.5620 -0.00000
173 1.5760 -0.00000
174 1.5920 -0.00000
175 1.7042 -0.00000
176 1.7180 -0.00000
177 1.8863 -0.00000
178 1.9133 -0.00000
179 2.1255 -0.00000
180 2.1555 -0.00000
181 2.1634 -0.00000
182 2.1872 -0.00000
183 2.2815 -0.00000
184 2.2934 -0.00000
185 2.3027 -0.00000
186 2.3297 -0.00000
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188 2.3675 -0.00000
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190 2.5345 -0.00000
191 2.5612 -0.00000
192 2.5968 -0.00000
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194 2.7729 -0.00000
195 3.2281 -0.00000
196 3.2420 -0.00000
197 3.3291 -0.00000
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199 3.4082 -0.00000
200 3.4207 -0.00000
201 3.4648 -0.00000
202 3.4746 -0.00000
203 3.5529 -0.00000
204 3.6160 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6421 2.00000
2 -24.1430 2.00000
3 -23.9731 2.00000
4 -23.2452 2.00000
5 -23.0156 2.00000
6 -22.2153 2.00000
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11 -21.2577 2.00000
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106 -4.5936 2.00000
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128 -3.5050 2.00000
129 -3.4908 2.00000
130 -3.4881 2.00000
131 -3.3995 2.00000
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135 -3.2014 2.00000
136 -3.0470 2.00000
137 -3.0305 2.00000
138 -3.0084 2.00000
139 -2.8942 2.00000
140 -2.8104 2.00000
141 -2.7623 2.00000
142 -2.7469 2.00000
143 -2.6872 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 30396.53670-36127.50628 29916.76852 30.42072 108.25508 0.53278
Hartree 34795.57924-29754.02022 33834.10980 -2.74164 95.95239 12.51588
E(xc) -1328.34159 -1329.92082 -1327.69810 0.25956 -0.11683 -0.24931
Local -69449.48986 61615.50806-67972.49372 -27.46017 -208.07930 -20.59871
n-local 888.90813 907.16960 907.58503 -1.29072 0.98412 4.17188
augment -22.41571 -20.68768 -23.97563 -0.00357 -0.10737 0.80962
Kinetic 4566.85359 4547.40489 4504.53021 0.09032 3.14862 1.85674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8128522 -17.4957885 -16.6172245 -0.7254893 0.0367134 -0.9611143
in kB -5.9514964 -13.3275428 -12.6582903 -0.5526467 0.0279667 -0.7321357
external PRESSURE = -10.6457765 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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-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.809E+00 -.468E+01 0.600E-04 -.249E-04 0.235E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.197E-04 -.160E-03 -.116E-04
0.397E+02 -.855E+02 -.278E+02 -.447E+02 0.866E+02 0.321E+02 0.496E+01 -.104E+01 -.433E+01 -.304E-03 0.235E-03 0.333E-03
0.925E+01 -.102E+03 0.192E+02 -.922E+01 0.107E+03 -.262E+02 0.101E+00 -.449E+01 0.623E+01 0.214E-03 0.723E-03 -.385E-03
-.416E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.890E+00 -.470E+01 0.240E-04 -.154E-03 0.375E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.921E+00 0.463E+01 0.126E-04 -.239E-04 0.112E-04
-.250E+02 -.124E+03 0.244E+02 0.297E+02 0.130E+03 -.247E+02 -.470E+01 -.632E+01 0.318E+00 0.134E-03 0.567E-03 0.106E-03
0.379E+02 -.844E+02 0.311E+02 -.431E+02 0.854E+02 -.355E+02 0.520E+01 -.975E+00 0.439E+01 0.142E-03 0.208E-03 0.241E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.846E-04 -.321E-04 0.391E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.885E+00 0.470E+01 0.811E-04 -.162E-03 -.686E-04
0.329E+02 -.851E+02 -.323E+02 -.378E+02 0.861E+02 0.367E+02 0.488E+01 -.976E+00 -.445E+01 -.494E-03 0.213E-03 0.461E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.860E+00 -.471E+01 0.615E-04 -.160E-03 0.608E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.861E+00 0.466E+01 0.425E-04 -.241E-04 -.210E-04
-.141E+01 -.524E+02 0.104E+02 0.168E+01 0.441E+02 -.115E+02 -.318E+00 0.753E+01 0.111E+01 -.770E-06 -.102E-02 -.156E-04
0.259E+02 -.594E+03 -.562E+02 -.310E+02 0.608E+03 0.562E+02 0.511E+01 -.138E+02 -.978E-01 -.136E-03 0.944E-03 0.517E-03
-.203E+03 -.823E+03 -.580E+02 0.248E+03 0.837E+03 0.506E+02 -.449E+02 -.146E+02 0.733E+01 -.166E-02 0.258E-02 -.219E-02
0.122E+03 -.864E+03 0.337E+03 -.141E+03 0.881E+03 -.374E+03 0.186E+02 -.169E+02 0.369E+02 0.948E-03 0.159E-02 0.262E-02
0.458E+02 -.805E+03 -.325E+03 -.577E+02 0.819E+03 0.369E+03 0.119E+02 -.146E+02 -.434E+02 -.139E-02 0.228E-02 -.362E-02
0.184E+03 -.763E+03 -.326E+02 -.205E+03 0.773E+03 0.397E+02 0.214E+02 -.108E+02 -.716E+01 0.211E-02 0.367E-02 0.158E-02
0.143E+02 -.830E+03 -.287E+02 -.167E+02 0.879E+03 0.358E+02 0.237E+01 -.476E+02 -.703E+01 -.487E-04 -.325E-02 -.219E-03
-.238E+03 -.694E+03 0.235E+03 0.272E+03 0.696E+03 -.249E+03 -.335E+02 -.211E+01 0.142E+02 -.603E-03 0.361E-02 0.452E-02
-----------------------------------------------------------------------------------------------
-.797E+02 0.689E+02 0.409E+02 0.171E-12 0.000E+00 -.284E-13 0.797E+02 -.689E+02 -.408E+02 -.107E-02 0.342E-01 0.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51010 7.80119 0.67668 0.003104 0.000589 0.005966
6.51517 9.75957 4.81528 0.003346 -0.003188 -0.004166
0.76251 7.79262 2.08575 0.001762 -0.000570 -0.003452
0.76329 9.71652 3.44198 0.003016 -0.003334 0.012411
6.59205 13.75231 4.76517 -0.002811 0.027366 0.040382
0.78974 13.61909 3.30196 0.055150 0.037255 0.040435
6.49106 11.62902 0.72255 0.035087 -0.015212 -0.002210
6.48244 5.82657 4.79276 0.000449 -0.002295 -0.003612
0.76088 11.61755 2.08304 0.011769 -0.011236 0.006070
0.73306 5.80626 3.39859 0.000931 -0.001481 0.004008
2.69883 16.69003 5.60641 -0.586362 0.234878 0.107739
6.51512 7.80810 6.12392 0.000198 -0.003893 0.009545
6.50863 9.74508 10.17632 0.005831 -0.016543 -0.008628
0.76496 7.84281 7.52933 0.002506 -0.003523 -0.006334
0.77081 9.83376 8.81283 0.005034 0.014090 0.000554
6.53174 13.61403 10.30588 0.021502 0.037128 0.002366
0.79639 13.75272 8.89540 0.002771 0.317518 -0.102305
6.52298 11.76427 6.06766 0.004335 -0.024851 0.027149
6.48267 5.80824 10.21473 0.001568 -0.000866 -0.003119
0.77626 11.81424 7.47856 0.002786 0.046461 0.015322
0.73678 5.83900 8.83115 0.001571 -0.002281 0.005541
2.67925 7.80144 0.67797 0.000104 0.002333 0.007217
2.68376 9.74502 4.80437 -0.003313 0.051639 0.007632
4.59520 7.80770 2.08550 0.000694 -0.011674 -0.004091
4.60377 9.73075 3.44676 -0.001851 -0.011561 0.008034
2.68835 13.70914 4.72611 0.038823 -0.090832 -0.083426
4.65158 13.73235 3.38515 -0.004267 0.001438 -0.011663
2.71484 11.62470 0.74890 -0.018098 -0.015373 -0.001609
2.64754 5.81701 4.79151 0.001971 0.003313 -0.007818
4.61685 11.68613 2.16679 -0.002150 -0.036757 -0.028754
4.56556 5.82048 3.40139 0.001775 -0.004198 0.002453
2.67510 7.79769 6.12089 0.001311 0.015242 0.006142
2.69256 9.74915 10.18443 -0.004899 -0.003812 -0.007931
4.59401 7.82021 7.51612 -0.000342 -0.000561 -0.000684
4.59992 9.79964 8.80026 -0.003616 -0.006077 0.012913
2.71500 13.60383 10.33411 -0.016015 0.024336 -0.005361
4.60649 13.71178 8.87621 -0.004344 0.170193 -0.088366
2.69541 11.74081 6.07363 -0.006208 0.099888 -0.014049
2.65291 5.80828 10.21620 0.003546 -0.002804 -0.002319
4.61044 11.77785 7.48584 -0.009657 -0.011241 -0.008411
4.56719 5.82627 8.82789 0.001197 -0.002830 0.001747
4.53370 16.78705 8.05509 -0.045150 -0.071840 0.138000
2.56480 15.01495 5.66715 -0.154623 -0.499156 0.154751
0.86718 14.92931 2.25886 0.013426 -0.007962 0.010911
2.56597 4.51022 5.85512 -0.001119 0.009982 -0.002751
0.64795 4.49561 2.33982 -0.000849 0.002177 0.004822
2.78675 14.93073 0.50606 0.023558 -0.019956 -0.004559
0.83685 15.31114 8.46096 -0.011914 -0.716685 0.720640
2.56607 4.50389 0.44504 -0.002234 0.004147 -0.005446
0.65131 4.55939 7.73561 -0.003127 0.004895 0.007205
6.69609 14.96897 5.85418 0.012168 -0.123478 -0.027856
4.72560 14.98010 2.27334 0.037596 -0.010755 0.008529
6.39561 4.52312 5.86009 -0.002354 0.000169 -0.004849
4.48326 4.51202 2.33961 -0.002576 0.002652 0.003571
6.60205 14.94697 0.47320 0.023491 -0.025224 -0.016252
4.56879 15.11769 8.05385 -0.023584 0.029093 0.077887
6.39772 4.50378 0.44324 -0.002476 0.002872 -0.005288
4.48093 4.53990 7.74048 -0.001903 0.002426 0.006483
0.10094 15.05355 1.61533 -0.033075 0.011422 -0.031054
7.15521 4.44106 6.51276 0.006162 -0.001874 0.003261
1.40659 4.40587 1.68854 0.005536 -0.003277 -0.003864
2.01917 15.04786 1.15894 -0.000347 0.006221 0.000879
0.82594 15.85812 7.64383 0.128427 0.394221 -0.672964
7.15625 4.41087 1.09442 0.006179 -0.003043 0.002975
1.41423 4.46094 7.08882 0.005948 -0.002842 -0.004095
7.29864 15.74713 5.78672 0.054220 0.126289 -0.013364
3.94898 15.08517 1.63682 -0.031348 0.015007 0.000703
3.32445 4.42553 6.50822 0.007419 -0.002006 0.003319
5.24155 4.41978 1.68810 0.005229 -0.001536 -0.002949
5.84940 15.05494 1.14377 -0.046588 0.028533 0.027917
3.32465 4.41515 1.09663 0.005734 -0.002632 0.004052
5.24214 4.45009 7.09040 0.006740 -0.005014 -0.004267
3.38282 19.06218 7.02969 -0.052180 -0.791809 0.002053
3.40964 17.43909 6.98682 0.030703 0.000672 -0.100217
6.04915 17.23473 7.81226 -0.212673 0.019706 -0.031810
2.01676 17.27138 4.25199 0.201829 0.077645 0.154410
4.15489 17.22156 9.54697 0.083949 -0.066725 0.065949
1.06354 16.79219 6.36239 0.227633 -0.132923 -0.066055
3.34189 20.00857 7.16578 -0.009959 1.047240 0.081973
4.24141 16.66267 4.93789 0.203929 -0.093307 -0.407970
-----------------------------------------------------------------------------------
total drift: 0.018484 0.011361 0.057752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9219929230 eV
energy without entropy= -445.8429514519 energy(sigma->0) = -445.89564577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.172 1.796
6 0.714 0.920 0.153 1.786
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.899 0.463 1.961
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.776
17 0.708 0.900 0.180 1.788
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.924 0.184 1.814
27 0.714 0.903 0.152 1.770
28 0.727 0.938 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.769
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.174 1.783
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.948 0.478 2.054
43 1.242 2.965 0.006 4.213
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.960 0.008 4.208
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.962 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.138 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.008 0.001 0.146
74 1.010 2.078 0.006 3.094
75 1.475 3.746 0.006 5.227
76 1.473 3.749 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.735 0.003 5.209
79 1.471 3.754 0.007 5.232
80 1.476 3.733 0.004 5.213
--------------------------------------------------
tot 61.82 110.36 5.04 177.21
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 803.229
User time (sec): 801.429
System time (sec): 1.800
Elapsed time (sec): 803.329
Maximum memory used (kb): 1592276.
Average memory used (kb): N/A
Minor page faults: 179817
Major page faults: 0
Voluntary context switches: 8337