iterations/neb0_image07_iter29_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 14:41:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 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 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.660 0.520- 76 1.60 43 1.63 78 1.69 74 1.72 80 1.98
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.62 16 2.36 36 2.37 20 2.41
18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.40
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.37 40 2.38
38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.357 0.596 0.516- 11 1.63 26 1.64
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.603 0.776- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 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 1.68
56 0.596 0.596 0.744- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.076 0.625 0.710- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.621 0.527- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.751 0.652- 79 0.96
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.795 0.679 0.720- 42 1.59
76 0.292 0.678 0.382- 11 1.60
77 0.547 0.680 0.878- 42 1.59
78 0.134 0.667 0.575- 11 1.69
79 0.435 0.788 0.661- 73 0.96
80 0.570 0.692 0.488- 11 1.98
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)
0.849090000 0.307657830 0.062713030
0.849648430 0.385233680 0.444497270
0.099008560 0.307388100 0.192641670
0.098997930 0.383476710 0.317547370
0.857981680 0.541921420 0.437652040
0.103460880 0.537684660 0.306535990
0.847750830 0.458908250 0.066165490
0.845456210 0.229741040 0.442157420
0.099405030 0.458612710 0.192329910
0.095255410 0.228995100 0.313807630
0.338786150 0.660235850 0.520304780
0.849579510 0.307989240 0.564870780
0.849397240 0.384354900 0.939222910
0.099294570 0.308989280 0.694345040
0.100075490 0.387369930 0.812932330
0.850770290 0.537138250 0.949759770
0.100954080 0.542194130 0.823362140
0.850901840 0.464235500 0.560791400
0.845480760 0.228995990 0.942601560
0.100213900 0.465776760 0.691338110
0.095604990 0.230081890 0.814908230
0.349113740 0.307647830 0.062810980
0.349694710 0.384965280 0.443593610
0.599168410 0.307825050 0.192630370
0.600243690 0.383795530 0.318022180
0.353780810 0.541571280 0.434551160
0.606650640 0.540094480 0.310617070
0.352734970 0.458866090 0.067937420
0.345238760 0.229474790 0.441988550
0.601712360 0.460164140 0.197220180
0.595402650 0.229374080 0.313922950
0.348806320 0.307755020 0.564696050
0.350505100 0.384484880 0.939818010
0.599135380 0.308395630 0.693533140
0.599908140 0.386468940 0.812124000
0.350884580 0.536879530 0.951717190
0.599464210 0.539893640 0.823226580
0.350812880 0.463975180 0.561705370
0.345575480 0.228991400 0.942729180
0.601155840 0.464698860 0.691647300
0.595467110 0.229719100 0.814728260
0.599816050 0.660245750 0.744298350
0.357410350 0.596257210 0.516180180
0.112331890 0.589605810 0.209981500
0.334472600 0.178014500 0.540626520
0.084153660 0.177250690 0.215970910
0.363714290 0.589161990 0.046485930
0.122715740 0.602674540 0.776355470
0.334347480 0.177427730 0.041055890
0.084525330 0.179402950 0.714119870
0.862704680 0.592490710 0.534233160
0.614576270 0.591075520 0.211633570
0.834241730 0.178370280 0.541016930
0.584570470 0.177687030 0.215911900
0.861797040 0.589811140 0.043777670
0.596013980 0.595816890 0.743967110
0.834442530 0.177437410 0.040926340
0.584347120 0.178851290 0.714489180
0.012685540 0.593806810 0.149918330
0.933413970 0.175158420 0.601232740
0.183150310 0.173763750 0.155838340
0.263263310 0.593768690 0.105983220
0.075826510 0.624779120 0.710276570
0.933399520 0.173912050 0.101104260
0.184018610 0.175727620 0.654307440
0.947747070 0.621375010 0.526956140
0.514459190 0.594540440 0.151367650
0.433506180 0.174681190 0.600880020
0.683510480 0.174135110 0.155740990
0.763287610 0.594028050 0.104670280
0.433361180 0.174000850 0.101202770
0.683670620 0.175440080 0.654437470
0.439509860 0.750891750 0.651886580
0.450428060 0.686074420 0.643732360
0.794743860 0.678953970 0.720177540
0.291980590 0.677721560 0.381894740
0.546934890 0.680391330 0.878189290
0.133509860 0.666939280 0.574688550
0.434694660 0.788451880 0.661295510
0.570190080 0.692289480 0.487735680
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)
0.84909000 0.30765783 0.06271303
0.84964843 0.38523368 0.44449727
0.09900856 0.30738810 0.19264167
0.09899793 0.38347671 0.31754737
0.85798168 0.54192142 0.43765204
0.10346088 0.53768466 0.30653599
0.84775083 0.45890825 0.06616549
0.84545621 0.22974104 0.44215742
0.09940503 0.45861271 0.19232991
0.09525541 0.22899510 0.31380763
0.33878615 0.66023585 0.52030478
0.84957951 0.30798924 0.56487078
0.84939724 0.38435490 0.93922291
0.09929457 0.30898928 0.69434504
0.10007549 0.38736993 0.81293233
0.85077029 0.53713825 0.94975977
0.10095408 0.54219413 0.82336214
0.85090184 0.46423550 0.56079140
0.84548076 0.22899599 0.94260156
0.10021390 0.46577676 0.69133811
0.09560499 0.23008189 0.81490823
0.34911374 0.30764783 0.06281098
0.34969471 0.38496528 0.44359361
0.59916841 0.30782505 0.19263037
0.60024369 0.38379553 0.31802218
0.35378081 0.54157128 0.43455116
0.60665064 0.54009448 0.31061707
0.35273497 0.45886609 0.06793742
0.34523876 0.22947479 0.44198855
0.60171236 0.46016414 0.19722018
0.59540265 0.22937408 0.31392295
0.34880632 0.30775502 0.56469605
0.35050510 0.38448488 0.93981801
0.59913538 0.30839563 0.69353314
0.59990814 0.38646894 0.81212400
0.35088458 0.53687953 0.95171719
0.59946421 0.53989364 0.82322658
0.35081288 0.46397518 0.56170537
0.34557548 0.22899140 0.94272918
0.60115584 0.46469886 0.69164730
0.59546711 0.22971910 0.81472826
0.59981605 0.66024575 0.74429835
0.35741035 0.59625721 0.51618018
0.11233189 0.58960581 0.20998150
0.33447260 0.17801450 0.54062652
0.08415366 0.17725069 0.21597091
0.36371429 0.58916199 0.04648593
0.12271574 0.60267454 0.77635547
0.33434748 0.17742773 0.04105589
0.08452533 0.17940295 0.71411987
0.86270468 0.59249071 0.53423316
0.61457627 0.59107552 0.21163357
0.83424173 0.17837028 0.54101693
0.58457047 0.17768703 0.21591190
0.86179704 0.58981114 0.04377767
0.59601398 0.59581689 0.74396711
0.83444253 0.17743741 0.04092634
0.58434712 0.17885129 0.71448918
0.01268554 0.59380681 0.14991833
0.93341397 0.17515842 0.60123274
0.18315031 0.17376375 0.15583834
0.26326331 0.59376869 0.10598322
0.07582651 0.62477912 0.71027657
0.93339952 0.17391205 0.10110426
0.18401861 0.17572762 0.65430744
0.94774707 0.62137501 0.52695614
0.51445919 0.59454044 0.15136765
0.43350618 0.17468119 0.60088002
0.68351048 0.17413511 0.15574099
0.76328761 0.59402805 0.10467028
0.43336118 0.17400085 0.10120277
0.68367062 0.17544008 0.65443747
0.43950986 0.75089175 0.65188658
0.45042806 0.68607442 0.64373236
0.79474386 0.67895397 0.72017754
0.29198059 0.67772156 0.38189474
0.54693489 0.68039133 0.87818929
0.13350986 0.66693928 0.57468855
0.43469466 0.78845188 0.66129551
0.57019008 0.69228948 0.48773568
position of ions in cartesian coordinates (Angst):
6.50666158 7.79180373 0.67963741
6.51094088 9.75650523 4.81713248
0.75871250 7.78497250 2.08770786
0.75863104 9.71200785 3.44134341
6.57479941 13.72481027 4.74294895
0.79283107 13.61750924 3.32201022
6.49639939 11.62240212 0.71705262
6.47881548 5.81846753 4.79177492
0.76175069 11.61491722 2.08432924
0.72995173 5.79957570 3.40081488
2.59615215 16.72126518 5.63867818
6.51041274 7.80019709 6.12165151
6.50901599 9.73424907 10.17860287
0.76090422 7.82552430 7.52479773
0.76688849 9.81060832 8.80995902
6.51953781 13.60367075 10.29279357
0.77362121 13.73171698 8.92298959
6.52054589 11.75732112 6.07744221
6.47900361 5.79959824 10.21521818
0.76794914 11.79635538 7.49221085
0.73263060 5.82709996 8.83137236
2.67529350 7.79155047 0.68069892
2.67974553 9.74970767 4.80733929
4.59148744 7.79603878 2.08758540
4.59972742 9.72008235 3.44648905
2.71105773 13.71594255 4.70934390
4.64882452 13.67854082 3.36623795
2.70304335 11.62133437 0.73625548
2.64559914 5.81172443 4.78994483
4.61098199 11.65420904 2.13732637
4.56263005 5.80917382 3.40206463
2.67293771 7.79426519 6.11975791
2.68595563 9.73754097 10.18505213
4.59123433 7.81048940 7.51599896
4.59715607 9.78778967 8.80119894
2.68886362 13.59711835 10.31400663
4.59375419 13.67345431 8.92152049
2.68831418 11.75072820 6.08734714
2.64817946 5.79948199 10.21660123
4.60671732 11.76905627 7.49556162
4.56312401 5.81791187 8.82942198
4.59645037 16.72151591 8.06615474
2.73887125 15.10092935 5.59397882
0.86081051 14.93247467 2.27562411
2.56309698 4.50843083 5.85891016
0.64487791 4.48908643 2.34053290
2.78717898 14.92123439 0.50378011
0.94038299 15.26345593 8.41356608
2.56213817 4.49357018 0.44493335
0.64772606 4.54359499 7.73910270
6.61099223 15.00553822 5.78962366
4.70955941 14.96969683 2.29352802
6.39287780 4.51744139 5.86314113
4.47962197 4.50013726 2.33989340
6.60403690 14.93767489 0.47442999
4.56731473 15.08977772 8.06256500
6.39441655 4.49381533 0.44352939
4.47791042 4.52962354 7.74310501
0.09721056 15.03887003 1.62470392
7.15284459 4.43609718 6.51571552
1.40349914 4.40077549 1.68886061
2.01741307 15.03790460 1.14856771
0.58106613 15.82328095 7.69745186
7.15273386 4.40453136 1.09569315
1.41015301 4.45051285 7.09089985
7.26268057 15.73706778 5.71076070
3.94235222 15.05745009 1.64041058
3.32200121 4.42401075 6.51189301
5.23780916 4.41018062 1.68780560
5.84914928 15.04447320 1.13433904
3.32089006 4.40678033 1.09676073
5.23903633 4.44323055 7.09230902
3.36800801 19.01723464 7.06466436
3.45167527 17.37565798 6.97629496
6.09020167 17.19532404 7.80475125
2.23747646 17.16411177 4.13869259
4.19121676 17.23172690 9.51716566
1.02309941 16.89103759 6.22804924
3.33110865 19.96849000 7.16663138
4.36942360 17.53306183 5.28571838
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2359
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102833E+04 (-0.1160401E+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 = 23627.09237211
-Hartree energ DENC = -37802.17070147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16818785
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01693175
eigenvalues EBANDS = -532.36116436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.83297877 eV
energy without entropy = 2102.81604702 energy(sigma->0) = 2102.82733485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241222E+04 (-0.2152629E+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 = 23627.09237211
-Hartree energ DENC = -37802.17070147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16818785
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00815302
eigenvalues EBANDS = -2773.57469550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.38933110 eV
energy without entropy = -138.39748412 energy(sigma->0) = -138.39204877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3261528E+03 (-0.3213881E+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 = 23627.09237211
-Hartree energ DENC = -37802.17070147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16818785
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03032460
eigenvalues EBANDS = -3099.68898409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.54209731 eV
energy without entropy = -464.51177271 energy(sigma->0) = -464.53198911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1283528E+02 (-0.1278701E+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 = 23627.09237211
-Hartree energ DENC = -37802.17070147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16818785
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083407
eigenvalues EBANDS = -3112.52375192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.37737461 eV
energy without entropy = -477.34654055 energy(sigma->0) = -477.36709659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4790710E+00 (-0.4787741E+00)
number of electron 325.9999914 magnetization
augmentation part 12.2488960 magnetization
Broyden mixing:
rms(total) = 0.42964E+01 rms(broyden)= 0.42930E+01
rms(prec ) = 0.44904E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -37802.17070147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16818785
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03087305
eigenvalues EBANDS = -3113.00278394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.85644561 eV
energy without entropy = -477.82557256 energy(sigma->0) = -477.84615459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2955065E+02 (-0.1475258E+02)
number of electron 325.9999931 magnetization
augmentation part 9.3774561 magnetization
Broyden mixing:
rms(total) = 0.27235E+01 rms(broyden)= 0.27210E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38210.47733819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67652112
PAW double counting = 19914.43261848 -19245.58059185
entropy T*S EENTRO = 0.04638776
eigenvalues EBANDS = -2695.37763603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.30579238 eV
energy without entropy = -448.35218014 energy(sigma->0) = -448.32125497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2630007E+01 (-0.2416830E+01)
number of electron 325.9999932 magnetization
augmentation part 8.9050130 magnetization
Broyden mixing:
rms(total) = 0.12416E+01 rms(broyden)= 0.12413E+01
rms(prec ) = 0.12696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38252.50926263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40298224
PAW double counting = 26874.80799734 -26205.75344966
entropy T*S EENTRO = -0.02970696
eigenvalues EBANDS = -2654.56859158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67578494 eV
energy without entropy = -445.64607797 energy(sigma->0) = -445.66588262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1800341E+00 (-0.6318228E+00)
number of electron 325.9999925 magnetization
augmentation part 9.4433033 magnetization
Broyden mixing:
rms(total) = 0.86704E+00 rms(broyden)= 0.86359E+00
rms(prec ) = 0.96335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
1.7064 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38260.28342566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.21494352
PAW double counting = 30836.36934869 -30166.75465781
entropy T*S EENTRO = -0.02344358
eigenvalues EBANDS = -2648.99276235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49575087 eV
energy without entropy = -445.47230728 energy(sigma->0) = -445.48793634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1581724E+01 (-0.2402478E+01)
number of electron 325.9999935 magnetization
augmentation part 9.0425200 magnetization
Broyden mixing:
rms(total) = 0.74660E+00 rms(broyden)= 0.74154E+00
rms(prec ) = 0.81342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.1672 0.9015 0.9015 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38293.63187008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65667469
PAW double counting = 33126.39843267 -32457.24993649
entropy T*S EENTRO = 0.01558988
eigenvalues EBANDS = -2620.24061206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.07747507 eV
energy without entropy = -447.09306495 energy(sigma->0) = -447.08267170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6770064E+00 (-0.1262811E+00)
number of electron 325.9999935 magnetization
augmentation part 9.0088969 magnetization
Broyden mixing:
rms(total) = 0.62539E+00 rms(broyden)= 0.62518E+00
rms(prec ) = 0.69674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.3021 1.0822 1.0822 0.6292 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38311.80369655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34421266
PAW double counting = 34615.70426412 -33946.54700001
entropy T*S EENTRO = 0.00383417
eigenvalues EBANDS = -2603.07632938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.40046866 eV
energy without entropy = -446.40430283 energy(sigma->0) = -446.40174672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1110290E+01 (-0.1460885E+00)
number of electron 325.9999934 magnetization
augmentation part 9.0652318 magnetization
Broyden mixing:
rms(total) = 0.37611E+00 rms(broyden)= 0.37601E+00
rms(prec ) = 0.43229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.3964 1.1006 1.1006 0.6980 0.6980 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38312.67007460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35016560
PAW double counting = 34595.37624051 -33925.87633600
entropy T*S EENTRO = 0.00496241
eigenvalues EBANDS = -2601.44938300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29017875 eV
energy without entropy = -445.29514117 energy(sigma->0) = -445.29183289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1318890E+00 (-0.7008329E-01)
number of electron 325.9999932 magnetization
augmentation part 9.1761024 magnetization
Broyden mixing:
rms(total) = 0.12213E+00 rms(broyden)= 0.12017E+00
rms(prec ) = 0.13692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.4109 1.2412 0.8601 0.8601 0.6386 0.7466 0.7466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38315.26164859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45151426
PAW double counting = 34647.58959486 -33978.03353930
entropy T*S EENTRO = -0.02154671
eigenvalues EBANDS = -2598.85691062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15828977 eV
energy without entropy = -445.13674306 energy(sigma->0) = -445.15110753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1101219E-01 (-0.5182305E-02)
number of electron 325.9999932 magnetization
augmentation part 9.1981346 magnetization
Broyden mixing:
rms(total) = 0.85400E-01 rms(broyden)= 0.85082E-01
rms(prec ) = 0.96729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
2.4523 1.5390 0.9710 0.9710 0.8195 0.8195 0.8189 0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38316.69158518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59554938
PAW double counting = 34684.25995443 -34014.70369003
entropy T*S EENTRO = -0.02719359
eigenvalues EBANDS = -2597.57658329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16930197 eV
energy without entropy = -445.14210838 energy(sigma->0) = -445.16023744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4596252E-02 (-0.1903304E-02)
number of electron 325.9999932 magnetization
augmentation part 9.1791671 magnetization
Broyden mixing:
rms(total) = 0.68498E-01 rms(broyden)= 0.68472E-01
rms(prec ) = 0.80522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.6074 2.3276 1.0984 1.0984 0.7934 0.7934 0.7549 0.7549 0.5546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38319.88731346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82426311
PAW double counting = 34781.12788809 -34111.61565343
entropy T*S EENTRO = -0.02822232
eigenvalues EBANDS = -2594.56910653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17389822 eV
energy without entropy = -445.14567590 energy(sigma->0) = -445.16449078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6165422E-02 (-0.1542680E-02)
number of electron 325.9999932 magnetization
augmentation part 9.1681890 magnetization
Broyden mixing:
rms(total) = 0.84453E-01 rms(broyden)= 0.84450E-01
rms(prec ) = 0.96590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.5268 2.5268 0.8807 0.8807 0.9849 0.9849 0.9609 0.8223 0.8223 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38322.43383938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97347621
PAW double counting = 34808.40922908 -34138.89441145
entropy T*S EENTRO = -0.02742175
eigenvalues EBANDS = -2592.18134268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18006364 eV
energy without entropy = -445.15264189 energy(sigma->0) = -445.17092306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1455463E-02 (-0.9951575E-03)
number of electron 325.9999931 magnetization
augmentation part 9.2231374 magnetization
Broyden mixing:
rms(total) = 0.63217E-01 rms(broyden)= 0.61826E-01
rms(prec ) = 0.71048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.4602 2.4602 0.9080 0.9080 0.8641 0.8641 0.9646 0.9646 0.8873 0.5441
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38322.79094686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92901058
PAW double counting = 34743.06913630 -34073.51836388
entropy T*S EENTRO = -0.05268363
eigenvalues EBANDS = -2591.78900701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17860818 eV
energy without entropy = -445.12592455 energy(sigma->0) = -445.16104697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1197553E-03 (-0.5791439E-03)
number of electron 325.9999931 magnetization
augmentation part 9.2253225 magnetization
Broyden mixing:
rms(total) = 0.47918E-01 rms(broyden)= 0.47906E-01
rms(prec ) = 0.54856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.5158 2.3719 0.9174 0.9174 0.8644 0.8644 0.9871 0.9871 0.8384 0.5488
0.2910 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38322.75932852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92719668
PAW double counting = 34739.88115819 -34070.33008474
entropy T*S EENTRO = -0.05005198
eigenvalues EBANDS = -2591.82162437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17848842 eV
energy without entropy = -445.12843644 energy(sigma->0) = -445.16180443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1243066E-04 (-0.1924116E-04)
number of electron 325.9999931 magnetization
augmentation part 9.2263957 magnetization
Broyden mixing:
rms(total) = 0.50344E-01 rms(broyden)= 0.50342E-01
rms(prec ) = 0.57751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
2.6735 2.2654 0.5869 0.5869 0.8720 0.8720 0.9905 0.9905 0.8638 0.8638
0.7936 0.5502 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38322.79666375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92807979
PAW double counting = 34740.02747170 -34070.47790423
entropy T*S EENTRO = -0.05055477
eigenvalues EBANDS = -2591.78317590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17850085 eV
energy without entropy = -445.12794608 energy(sigma->0) = -445.16164926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1331712E-02 (-0.1227781E-03)
number of electron 325.9999931 magnetization
augmentation part 9.2102836 magnetization
Broyden mixing:
rms(total) = 0.18502E-01 rms(broyden)= 0.18163E-01
rms(prec ) = 0.20584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.9767 2.2363 1.6684 1.1269 1.1269 0.8544 0.8544 0.9614 0.7740 0.7740
0.7277 0.7277 0.5407 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.19731518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96683673
PAW double counting = 34768.55779817 -34099.02864973
entropy T*S EENTRO = -0.04371278
eigenvalues EBANDS = -2591.40637267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17716914 eV
energy without entropy = -445.13345637 energy(sigma->0) = -445.16259822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3933576E-02 (-0.5555717E-03)
number of electron 325.9999931 magnetization
augmentation part 9.1980339 magnetization
Broyden mixing:
rms(total) = 0.22841E-01 rms(broyden)= 0.22751E-01
rms(prec ) = 0.23761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
3.1646 2.3963 1.4033 1.4033 1.1596 1.1596 0.7424 0.7424 0.7816 0.7816
0.7191 0.7191 0.7230 0.5522 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38324.61297866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03255651
PAW double counting = 34794.44303099 -34124.95700430
entropy T*S EENTRO = -0.04114829
eigenvalues EBANDS = -2590.01980528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18110272 eV
energy without entropy = -445.13995443 energy(sigma->0) = -445.16738662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8801384E-03 (-0.1306457E-03)
number of electron 325.9999931 magnetization
augmentation part 9.2021598 magnetization
Broyden mixing:
rms(total) = 0.20247E-01 rms(broyden)= 0.20245E-01
rms(prec ) = 0.21132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
3.0268 2.3840 1.6492 1.6492 0.7896 0.7896 1.0751 1.0751 0.8404 0.8404
0.7669 0.7669 0.5963 0.5963 0.5289 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38324.52943722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02422575
PAW double counting = 34777.09657839 -34107.60108776
entropy T*S EENTRO = -0.04134983
eigenvalues EBANDS = -2590.10515851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18198286 eV
energy without entropy = -445.14063303 energy(sigma->0) = -445.16819958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1581677E-03 (-0.6812099E-04)
number of electron 325.9999932 magnetization
augmentation part 9.2019205 magnetization
Broyden mixing:
rms(total) = 0.18572E-01 rms(broyden)= 0.18545E-01
rms(prec ) = 0.20106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
3.0364 2.3893 1.8004 1.8004 0.8607 0.8607 1.0666 1.0666 0.8606 0.8606
0.6686 0.6686 0.7201 0.7201 0.6130 0.5564 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38324.35006287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01357512
PAW double counting = 34761.60511610 -34092.10145303
entropy T*S EENTRO = -0.03935950
eigenvalues EBANDS = -2590.28420316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18214102 eV
energy without entropy = -445.14278153 energy(sigma->0) = -445.16902119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1331082E-03 (-0.4023882E-04)
number of electron 325.9999931 magnetization
augmentation part 9.2062941 magnetization
Broyden mixing:
rms(total) = 0.91342E-02 rms(broyden)= 0.91103E-02
rms(prec ) = 0.97640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.6425 2.2267 1.8850 1.8850 0.9194 0.9194 0.9867 0.9867 1.0062 1.0062
0.7837 0.7837 0.7951 0.7951 0.6496 0.6496 0.5474 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38324.14259268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00080474
PAW double counting = 34747.50277796 -34077.98963093
entropy T*S EENTRO = -0.04134351
eigenvalues EBANDS = -2590.48653604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18227413 eV
energy without entropy = -445.14093063 energy(sigma->0) = -445.16849296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3726410E-03 (-0.2942459E-04)
number of electron 325.9999931 magnetization
augmentation part 9.2093372 magnetization
Broyden mixing:
rms(total) = 0.49703E-02 rms(broyden)= 0.49525E-02
rms(prec ) = 0.56941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.9623 2.6120 1.6343 1.6343 0.8746 0.8746 1.3097 1.3097 1.1305 0.9429
0.9429 0.8029 0.8029 0.7059 0.7059 0.7121 0.7121 0.5487 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.86795765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98431124
PAW double counting = 34734.65898180 -34065.13769146
entropy T*S EENTRO = -0.04198799
eigenvalues EBANDS = -2590.75254904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18264677 eV
energy without entropy = -445.14065878 energy(sigma->0) = -445.16865078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1158220E-02 (-0.2865563E-04)
number of electron 325.9999932 magnetization
augmentation part 9.2091487 magnetization
Broyden mixing:
rms(total) = 0.40121E-02 rms(broyden)= 0.39959E-02
rms(prec ) = 0.44312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
3.2827 2.7740 2.3562 1.9744 1.9744 0.8755 0.8755 0.9362 0.9362 1.0509
1.0509 0.7693 0.7693 0.7939 0.7939 0.7677 0.5481 0.6196 0.6196 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.67015778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97906645
PAW double counting = 34721.35289951 -34051.82296365
entropy T*S EENTRO = -0.04109915
eigenvalues EBANDS = -2590.95579669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18380499 eV
energy without entropy = -445.14270585 energy(sigma->0) = -445.17010528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5971843E-03 (-0.2699123E-04)
number of electron 325.9999932 magnetization
augmentation part 9.2133853 magnetization
Broyden mixing:
rms(total) = 0.75044E-02 rms(broyden)= 0.74623E-02
rms(prec ) = 0.84562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
4.4244 2.1484 2.1484 2.4891 2.2476 0.8754 0.8754 1.1075 1.1075 0.9171
0.9171 0.7716 0.7716 0.8284 0.8284 0.7315 0.7315 0.5478 0.6422 0.6422
0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.42813221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96941981
PAW double counting = 34714.90191885 -34045.36419084
entropy T*S EENTRO = -0.04292842
eigenvalues EBANDS = -2591.19473569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18440218 eV
energy without entropy = -445.14147375 energy(sigma->0) = -445.17009270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1659828E-03 (-0.5408207E-05)
number of electron 325.9999932 magnetization
augmentation part 9.2123979 magnetization
Broyden mixing:
rms(total) = 0.55024E-02 rms(broyden)= 0.55022E-02
rms(prec ) = 0.62723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
4.5981 2.6899 2.6899 2.1286 2.1286 0.8726 0.8726 1.1943 1.1943 0.9140
0.9140 0.9579 0.9579 0.7598 0.7598 0.8084 0.8084 0.7019 0.6464 0.6464
0.5479 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.44574757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97564794
PAW double counting = 34721.97165522 -34052.43666874
entropy T*S EENTRO = -0.04259943
eigenvalues EBANDS = -2591.18110190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18456816 eV
energy without entropy = -445.14196873 energy(sigma->0) = -445.17036835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1057330E-03 (-0.5469863E-05)
number of electron 325.9999932 magnetization
augmentation part 9.2110817 magnetization
Broyden mixing:
rms(total) = 0.30020E-02 rms(broyden)= 0.29942E-02
rms(prec ) = 0.34313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
5.7587 2.6563 2.4899 2.1766 2.1766 0.8729 0.8729 1.2455 1.2455 0.9168
0.9168 1.0112 1.0112 0.7666 0.7666 0.8125 0.8125 0.6761 0.6761 0.5466
0.6164 0.6164 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.38439503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97648374
PAW double counting = 34728.37775201 -34058.84420653
entropy T*S EENTRO = -0.04214554
eigenvalues EBANDS = -2591.24240886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18467389 eV
energy without entropy = -445.14252835 energy(sigma->0) = -445.17062538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4706523E-04 (-0.1447291E-05)
number of electron 325.9999932 magnetization
augmentation part 9.2103968 magnetization
Broyden mixing:
rms(total) = 0.17262E-02 rms(broyden)= 0.17195E-02
rms(prec ) = 0.19859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
6.0486 2.6086 2.6086 2.2347 2.2347 0.8733 0.8733 1.3360 1.3360 0.9147
0.9147 0.9967 0.9967 0.8037 0.8037 0.7608 0.7608 0.8003 0.8003 0.5477
0.6766 0.6411 0.6411 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.38367848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97805526
PAW double counting = 34730.07983971 -34060.54753941
entropy T*S EENTRO = -0.04190174
eigenvalues EBANDS = -2591.24374260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18472096 eV
energy without entropy = -445.14281922 energy(sigma->0) = -445.17075371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2812941E-04 (-0.8081512E-06)
number of electron 325.9999932 magnetization
augmentation part 9.2096220 magnetization
Broyden mixing:
rms(total) = 0.63473E-03 rms(broyden)= 0.60803E-03
rms(prec ) = 0.64532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
7.0376 2.5891 2.1592 2.1592 2.2992 2.2992 0.8731 0.8731 0.9085 0.9085
1.0491 1.0491 1.1070 1.1070 0.7699 0.7699 0.8350 0.8350 0.7919 0.7919
0.6457 0.6457 0.5475 0.6555 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.37285300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97982768
PAW double counting = 34732.41207638 -34062.88122050
entropy T*S EENTRO = -0.04157512
eigenvalues EBANDS = -2591.25525085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18474909 eV
energy without entropy = -445.14317397 energy(sigma->0) = -445.17089072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2272696E-04 (-0.3338258E-06)
number of electron 325.9999932 magnetization
augmentation part 9.2096863 magnetization
Broyden mixing:
rms(total) = 0.55883E-03 rms(broyden)= 0.55878E-03
rms(prec ) = 0.62465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
7.2578 2.8633 2.2774 2.2774 2.2956 2.2956 0.8732 0.8732 1.3352 1.3352
0.9131 0.9131 0.9629 0.9629 0.7715 0.7715 0.8917 0.8917 0.7658 0.7658
0.7326 0.7326 0.5476 0.6383 0.6383 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.32027764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97842726
PAW double counting = 34730.87407059 -34061.34268697
entropy T*S EENTRO = -0.04164298
eigenvalues EBANDS = -2591.30690840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18477182 eV
energy without entropy = -445.14312884 energy(sigma->0) = -445.17089082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1219708E-04 (-0.5320075E-06)
number of electron 325.9999932 magnetization
augmentation part 9.2097698 magnetization
Broyden mixing:
rms(total) = 0.31605E-03 rms(broyden)= 0.31404E-03
rms(prec ) = 0.33645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
7.2665 2.8815 2.2751 2.2751 2.2863 2.2863 1.3414 1.3414 0.8732 0.8732
0.9128 0.9128 0.9669 0.9669 0.7710 0.7710 0.8749 0.8749 0.7633 0.7633
0.7451 0.7451 0.5476 0.6380 0.6380 0.3784 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.26292546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97634585
PAW double counting = 34728.83458179 -34059.30213679
entropy T*S EENTRO = -0.04157669
eigenvalues EBANDS = -2591.36331904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18478401 eV
energy without entropy = -445.14320733 energy(sigma->0) = -445.17092512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3637608E-05 (-0.8379907E-07)
number of electron 325.9999932 magnetization
augmentation part 9.2097698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23627.09237211
-Hartree energ DENC = -38323.25506325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97650557
PAW double counting = 34729.02319558 -34059.49099566
entropy T*S EENTRO = -0.04148938
eigenvalues EBANDS = -2591.37118681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18478765 eV
energy without entropy = -445.14329827 energy(sigma->0) = -445.17095786
--------------------------------------------------------------------------------------------------------
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 -89.7206 2 -89.7486 3 -89.7177 4 -89.7252 5 -89.8690
6 -89.8590 7 -89.5867 8 -90.0695 9 -89.6021 10 -90.0622
11 -90.6236 12 -89.6950 13 -89.7346 14 -89.7169 15 -89.8077
16 -89.8489 17 -89.8910 18 -89.7072 19 -90.0561 20 -89.7459
21 -90.0699 22 -89.7194 23 -89.7799 24 -89.7211 25 -89.7176
26 -89.9753 27 -89.8637 28 -89.5695 29 -90.0763 30 -89.6018
31 -90.0644 32 -89.7066 33 -89.7380 34 -89.7041 35 -89.7790
36 -89.8300 37 -90.0277 38 -89.7548 39 -90.0563 40 -89.7552
41 -90.0672 42 -90.5681 43 -76.5332 44 -76.6360 45 -76.8611
46 -76.8576 47 -76.5827 48 -76.3805 49 -76.8581 50 -76.8637
51 -76.4174 52 -76.6278 53 -76.8512 54 -76.8567 55 -76.6483
56 -76.5997 57 -76.8588 58 -76.8544 59 -39.8547 60 -40.1671
61 -40.1958 62 -39.7686 63 -40.1791 64 -40.1926 65 -40.1727
66 -40.2126 67 -39.7891 68 -40.1788 69 -40.1926 70 -39.8569
71 -40.1948 72 -40.1647 73 -38.2903 74 -69.2106 75 -80.8421
76 -80.2142 77 -80.6646 78 -80.5796 79 -78.1675 80 -79.8902
E-fermi : -0.7322 XC(G=0): -5.5287 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2235 2.00000
2 -24.8514 2.00000
3 -24.6834 2.00000
4 -24.2097 2.00000
5 -23.2208 2.00000
6 -22.5551 2.00000
7 -21.5976 2.00000
8 -21.5536 2.00000
9 -21.4469 2.00000
10 -21.0677 2.00000
11 -21.0650 2.00000
12 -21.0639 2.00000
13 -21.0612 2.00000
14 -20.8643 2.00000
15 -20.8483 2.00000
16 -20.7165 2.00000
17 -20.6481 2.00000
18 -20.6273 2.00000
19 -20.5996 2.00000
20 -20.5776 2.00000
21 -20.5676 2.00000
22 -20.2883 2.00000
23 -15.7601 2.00000
24 -12.2409 2.00000
25 -11.5657 2.00000
26 -11.2518 2.00000
27 -11.1647 2.00000
28 -10.8694 2.00000
29 -10.8248 2.00000
30 -10.6122 2.00000
31 -10.5362 2.00000
32 -10.3576 2.00000
33 -10.3154 2.00000
34 -10.2166 2.00000
35 -10.1934 2.00000
36 -10.1207 2.00000
37 -10.0928 2.00000
38 -9.9800 2.00000
39 -9.9249 2.00000
40 -9.9159 2.00000
41 -9.6281 2.00000
42 -9.5759 2.00000
43 -9.5116 2.00000
44 -9.4953 2.00000
45 -9.3948 2.00000
46 -9.3120 2.00000
47 -9.2277 2.00000
48 -9.0436 2.00000
49 -8.9652 2.00000
50 -8.7636 2.00000
51 -8.7343 2.00000
52 -8.6071 2.00000
53 -8.5537 2.00000
54 -8.4002 2.00000
55 -8.2623 2.00000
56 -8.0070 2.00000
57 -7.9656 2.00000
58 -7.8678 2.00000
59 -7.6864 2.00000
60 -7.6721 2.00000
61 -7.5691 2.00000
62 -7.5171 2.00000
63 -7.4943 2.00000
64 -7.3795 2.00000
65 -7.1383 2.00000
66 -7.0106 2.00000
67 -6.9816 2.00000
68 -6.9127 2.00000
69 -6.8662 2.00000
70 -6.8343 2.00000
71 -6.7996 2.00000
72 -6.7522 2.00000
73 -6.7198 2.00000
74 -6.6044 2.00000
75 -6.5442 2.00000
76 -6.4689 2.00000
77 -6.3897 2.00000
78 -6.2257 2.00000
79 -6.1942 2.00000
80 -6.1284 2.00000
81 -5.9511 2.00000
82 -5.7934 2.00000
83 -5.7482 2.00000
84 -5.6884 2.00000
85 -5.6827 2.00000
86 -5.6147 2.00000
87 -5.5960 2.00000
88 -5.5379 2.00000
89 -5.5147 2.00000
90 -5.4487 2.00000
91 -5.4390 2.00000
92 -5.2224 2.00000
93 -5.1806 2.00000
94 -5.0989 2.00000
95 -5.0567 2.00000
96 -4.9668 2.00000
97 -4.8910 2.00000
98 -4.8816 2.00000
99 -4.8786 2.00000
100 -4.8433 2.00000
101 -4.7158 2.00000
102 -4.6929 2.00000
103 -4.6588 2.00000
104 -4.6041 2.00000
105 -4.5994 2.00000
106 -4.5590 2.00000
107 -4.5224 2.00000
108 -4.5072 2.00000
109 -4.4806 2.00000
110 -4.4409 2.00000
111 -4.3766 2.00000
112 -4.3397 2.00000
113 -4.3259 2.00000
114 -4.3171 2.00000
115 -4.2458 2.00000
116 -4.2137 2.00000
117 -4.1664 2.00000
118 -4.1123 2.00000
119 -4.0552 2.00000
120 -3.9876 2.00000
121 -3.9838 2.00000
122 -3.9452 2.00000
123 -3.9153 2.00000
124 -3.8615 2.00000
125 -3.6924 2.00000
126 -3.6219 2.00000
127 -3.5976 2.00000
128 -3.5848 2.00000
129 -3.5583 2.00000
130 -3.5038 2.00000
131 -3.4225 2.00000
132 -3.3794 2.00000
133 -3.3624 2.00000
134 -3.3253 2.00000
135 -3.3091 2.00000
136 -3.0703 2.00000
137 -3.0397 2.00000
138 -2.5319 2.00000
139 -2.5175 2.00000
140 -2.5042 2.00000
141 -2.3880 2.00000
142 -2.3642 2.00000
143 -2.3287 2.00000
144 -2.2524 2.00000
145 -2.2337 2.00000
146 -2.2129 2.00000
147 -2.2075 2.00000
148 -2.1681 2.00000
149 -2.1316 2.00000
150 -2.1174 2.00000
151 -2.0944 2.00000
152 -2.0657 2.00000
153 -1.9613 2.00000
154 -1.9198 2.00000
155 -1.8418 2.00000
156 -1.8272 2.00000
157 -1.7130 2.00000
158 -1.6395 2.00000
159 -1.5125 2.00000
160 -1.3238 2.00024
161 -1.0305 2.05605
162 -0.8314 1.73572
163 -0.6861 0.62086
164 -0.5129 -0.06492
165 0.4293 -0.00000
166 0.7517 -0.00000
167 0.7575 -0.00000
168 0.8124 -0.00000
169 0.8227 -0.00000
170 0.8272 -0.00000
171 1.0048 -0.00000
172 1.0310 -0.00000
173 1.0813 -0.00000
174 1.1027 -0.00000
175 1.1566 -0.00000
176 1.3080 -0.00000
177 1.3310 -0.00000
178 1.4883 -0.00000
179 1.6777 -0.00000
180 1.7197 -0.00000
181 1.8154 -0.00000
182 1.8266 -0.00000
183 2.1827 -0.00000
184 2.1926 -0.00000
185 2.2555 -0.00000
186 2.3402 -0.00000
187 2.3695 -0.00000
188 2.3996 -0.00000
189 2.5144 -0.00000
190 2.5465 -0.00000
191 2.5826 -0.00000
192 2.6005 -0.00000
193 2.6425 -0.00000
194 2.6732 -0.00000
195 2.7142 -0.00000
196 2.9166 -0.00000
197 2.9264 -0.00000
198 2.9803 -0.00000
199 3.1051 -0.00000
200 3.2185 -0.00000
201 3.2764 -0.00000
202 3.2947 -0.00000
203 3.3114 -0.00000
204 3.3295 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2220 2.00000
2 -24.8519 2.00000
3 -24.6832 2.00000
4 -24.2088 2.00000
5 -23.2202 2.00000
6 -22.5541 2.00000
7 -21.4414 2.00000
8 -21.4381 2.00000
9 -21.4073 2.00000
10 -21.4047 2.00000
11 -21.2888 2.00000
12 -21.2558 2.00000
13 -20.7483 2.00000
14 -20.7450 2.00000
15 -20.7100 2.00000
16 -20.7057 2.00000
17 -20.7055 2.00000
18 -20.6651 2.00000
19 -20.5984 2.00000
20 -20.5774 2.00000
21 -20.4673 2.00000
22 -20.4283 2.00000
23 -15.7591 2.00000
24 -11.7153 2.00000
25 -11.7052 2.00000
26 -11.0906 2.00000
27 -11.0858 2.00000
28 -10.8889 2.00000
29 -10.8310 2.00000
30 -10.7067 2.00000
31 -10.6978 2.00000
32 -10.6626 2.00000
33 -10.5523 2.00000
34 -10.4470 2.00000
35 -10.4199 2.00000
36 -10.2602 2.00000
37 -10.1841 2.00000
38 -10.1672 2.00000
39 -10.1594 2.00000
40 -9.6900 2.00000
41 -9.6220 2.00000
42 -9.5927 2.00000
43 -9.4722 2.00000
44 -9.4525 2.00000
45 -9.3506 2.00000
46 -9.2850 2.00000
47 -9.2770 2.00000
48 -9.2737 2.00000
49 -9.2065 2.00000
50 -8.6579 2.00000
51 -8.5591 2.00000
52 -8.5568 2.00000
53 -8.3389 2.00000
54 -8.3302 2.00000
55 -8.2623 2.00000
56 -8.1747 2.00000
57 -7.9739 2.00000
58 -7.8117 2.00000
59 -7.6971 2.00000
60 -7.4244 2.00000
61 -7.4151 2.00000
62 -7.3609 2.00000
63 -7.3302 2.00000
64 -7.2674 2.00000
65 -7.2049 2.00000
66 -7.1639 2.00000
67 -6.9461 2.00000
68 -6.8082 2.00000
69 -6.7646 2.00000
70 -6.7258 2.00000
71 -6.5442 2.00000
72 -6.5220 2.00000
73 -6.4098 2.00000
74 -6.3548 2.00000
75 -6.2499 2.00000
76 -6.0293 2.00000
77 -5.9214 2.00000
78 -5.8759 2.00000
79 -5.8411 2.00000
80 -5.8207 2.00000
81 -5.7803 2.00000
82 -5.7590 2.00000
83 -5.6992 2.00000
84 -5.6406 2.00000
85 -5.5681 2.00000
86 -5.5349 2.00000
87 -5.4189 2.00000
88 -5.3610 2.00000
89 -5.3477 2.00000
90 -5.3109 2.00000
91 -5.2628 2.00000
92 -5.2526 2.00000
93 -5.2460 2.00000
94 -5.1535 2.00000
95 -5.1137 2.00000
96 -5.0582 2.00000
97 -5.0425 2.00000
98 -4.9701 2.00000
99 -4.9004 2.00000
100 -4.8854 2.00000
101 -4.8586 2.00000
102 -4.8084 2.00000
103 -4.7873 2.00000
104 -4.7868 2.00000
105 -4.7544 2.00000
106 -4.6543 2.00000
107 -4.5801 2.00000
108 -4.5223 2.00000
109 -4.4713 2.00000
110 -4.4516 2.00000
111 -4.4212 2.00000
112 -4.3991 2.00000
113 -4.3731 2.00000
114 -4.2979 2.00000
115 -4.2801 2.00000
116 -4.2550 2.00000
117 -4.1860 2.00000
118 -4.1517 2.00000
119 -4.1463 2.00000
120 -4.0907 2.00000
121 -4.0722 2.00000
122 -3.9460 2.00000
123 -3.9094 2.00000
124 -3.8326 2.00000
125 -3.7985 2.00000
126 -3.7804 2.00000
127 -3.7595 2.00000
128 -3.6994 2.00000
129 -3.6824 2.00000
130 -3.5870 2.00000
131 -3.5506 2.00000
132 -3.5084 2.00000
133 -3.3129 2.00000
134 -3.2497 2.00000
135 -3.2355 2.00000
136 -3.2196 2.00000
137 -3.1447 2.00000
138 -3.1194 2.00000
139 -2.9808 2.00000
140 -2.9625 2.00000
141 -2.9478 2.00000
142 -2.9038 2.00000
143 -2.7909 2.00000
144 -2.7828 2.00000
145 -2.5543 2.00000
146 -2.4911 2.00000
147 -2.4034 2.00000
148 -2.3631 2.00000
149 -2.2733 2.00000
150 -2.2161 2.00000
151 -2.2056 2.00000
152 -2.1009 2.00000
153 -2.0938 2.00000
154 -2.0443 2.00000
155 -2.0241 2.00000
156 -1.9180 2.00000
157 -1.9127 2.00000
158 -1.8000 2.00000
159 -1.7779 2.00000
160 -1.7376 2.00000
161 -1.7092 2.00000
162 -1.5851 2.00000
163 -1.5780 2.00000
164 -0.6893 0.64569
165 0.4947 -0.00000
166 0.5069 -0.00000
167 0.9645 -0.00000
168 0.9725 -0.00000
169 1.6152 -0.00000
170 1.6735 -0.00000
171 1.7378 -0.00000
172 1.7402 -0.00000
173 1.7547 -0.00000
174 1.7813 -0.00000
175 1.9052 -0.00000
176 1.9098 -0.00000
177 2.0986 -0.00000
178 2.1143 -0.00000
179 2.3050 -0.00000
180 2.3268 -0.00000
181 2.3648 -0.00000
182 2.3802 -0.00000
183 2.4822 -0.00000
184 2.4870 -0.00000
185 2.4974 -0.00000
186 2.5139 -0.00000
187 2.5234 -0.00000
188 2.5341 -0.00000
189 2.7103 -0.00000
190 2.7142 -0.00000
191 2.7512 -0.00000
192 2.7802 -0.00000
193 2.9288 -0.00000
194 2.9615 -0.00000
195 3.4370 -0.00000
196 3.4507 -0.00000
197 3.5317 -0.00000
198 3.5440 -0.00000
199 3.5984 -0.00000
200 3.6214 -0.00000
201 3.6374 -0.00000
202 3.6470 -0.00000
203 3.7304 -0.00000
204 3.8071 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2230 2.00000
2 -24.8509 2.00000
3 -24.6830 2.00000
4 -24.2093 2.00000
5 -23.2203 2.00000
6 -22.5546 2.00000
7 -21.5819 2.00000
8 -21.5701 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29756.25089-35426.98723 29297.76282 127.48978 24.32565 61.54585
Hartree 34180.57695-29095.21301 33237.85831 54.14102 26.47642 45.84759
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Total -5.3015289 -17.3871610 -17.6788662 -1.8487075 -0.1995647 -0.8247029
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.260E+02 0.627E+03 0.501E+02 -.496E+02 -.648E+03 -.564E+02 0.236E+02 0.211E+02 0.635E+01 -.907E-04 -.877E-03 -.158E-03
0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.651E+01 -.718E-04 -.168E-02 -.372E-03
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-.911E+01 -.198E+03 -.213E+02 0.766E+01 0.193E+03 0.421E+01 0.151E+01 0.522E+01 0.173E+02 -.166E-02 0.704E-02 -.311E-02
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.644E+01 -.711E-04 -.157E-02 0.511E-03
0.262E+02 0.624E+03 -.506E+02 -.499E+02 -.644E+03 0.566E+02 0.237E+02 0.206E+02 -.598E+01 -.119E-03 -.825E-03 0.332E-04
0.409E+02 -.859E+02 0.316E+02 -.460E+02 0.869E+02 -.361E+02 0.513E+01 -.975E+00 0.451E+01 -.135E-03 0.388E-03 -.281E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.801E+00 -.468E+01 -.351E-04 -.102E-03 -.390E-04
-.417E+02 0.110E+03 0.312E+02 0.471E+02 -.111E+03 -.359E+02 -.531E+01 0.856E+00 0.471E+01 -.608E-04 -.254E-03 0.385E-04
0.412E+02 -.845E+02 -.283E+02 -.463E+02 0.855E+02 0.327E+02 0.510E+01 -.104E+01 -.440E+01 0.202E-03 0.437E-03 -.276E-04
0.307E+02 -.107E+03 0.243E+02 -.337E+02 0.112E+03 -.302E+02 0.285E+01 -.489E+01 0.586E+01 0.141E-03 0.822E-03 -.546E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 -.430E-04 -.247E-03 0.823E-05
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.529E+01 0.881E+00 0.464E+01 -.110E-03 -.949E-04 0.820E-04
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0.365E+02 -.817E+02 0.308E+02 -.416E+02 0.826E+02 -.352E+02 0.509E+01 -.841E+00 0.446E+01 -.220E-03 0.468E-03 -.515E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 -.309E-04 -.105E-03 -.358E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.867E+00 0.470E+01 -.133E-04 -.257E-03 -.384E-05
0.351E+02 -.844E+02 -.339E+02 -.402E+02 0.854E+02 0.385E+02 0.508E+01 -.977E+00 -.457E+01 0.765E-04 0.411E-03 -.375E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.844E+00 -.470E+01 -.282E-04 -.252E-03 0.182E-04
-.413E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.834E+00 0.466E+01 -.102E-03 -.963E-04 0.721E-04
0.371E+01 -.535E+02 -.823E-01 -.346E+01 0.455E+02 -.681E+00 -.287E+00 0.762E+01 0.828E+00 0.223E-03 -.136E-02 -.292E-03
0.525E+02 -.544E+03 -.961E+02 -.592E+02 0.558E+03 0.100E+03 0.663E+01 -.129E+02 -.379E+01 0.240E-02 0.303E-03 -.234E-02
-.216E+03 -.797E+03 -.754E+02 0.261E+03 0.813E+03 0.674E+02 -.447E+02 -.160E+02 0.791E+01 -.537E-02 0.142E-02 -.345E-02
0.896E+02 -.801E+03 0.356E+03 -.996E+02 0.815E+03 -.400E+03 0.991E+01 -.137E+02 0.437E+02 0.396E-02 0.168E-02 0.538E-02
0.485E+02 -.799E+03 -.333E+03 -.613E+02 0.816E+03 0.377E+03 0.128E+02 -.167E+02 -.437E+02 -.190E-02 0.137E-02 -.711E-02
0.193E+03 -.750E+03 -.142E+02 -.224E+03 0.760E+03 0.256E+02 0.317E+02 -.101E+02 -.115E+02 0.538E-02 0.234E-02 0.145E-02
0.263E+02 -.847E+03 -.458E+02 -.282E+02 0.896E+03 0.511E+02 0.187E+01 -.489E+02 -.525E+01 0.683E-03 -.665E-02 -.121E-02
-.223E+03 -.803E+03 0.264E+03 0.241E+03 0.813E+03 -.273E+03 -.188E+02 -.110E+02 0.888E+01 -.545E-02 -.218E-03 0.107E-01
-----------------------------------------------------------------------------------------------
-.823E+02 0.530E+02 0.395E+02 0.142E-12 0.682E-12 -.284E-12 0.824E+02 -.531E+02 -.394E+02 -.288E-03 0.533E-01 0.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50666 7.79180 0.67964 0.000124 -0.001347 0.019511
6.51094 9.75651 4.81713 0.006480 -0.000870 0.000478
0.75871 7.78497 2.08771 0.002035 0.001995 -0.011101
0.75863 9.71201 3.44134 0.008195 0.002395 0.003534
6.57480 13.72481 4.74295 -0.010872 -0.019508 -0.038471
0.79283 13.61751 3.32201 0.059690 0.087187 0.087059
6.49640 11.62240 0.71705 0.056784 -0.012334 0.003616
6.47882 5.81847 4.79177 -0.001269 -0.003296 -0.015417
0.76175 11.61492 2.08433 0.029718 0.008426 0.034385
0.72995 5.79958 3.40081 -0.000272 -0.002679 0.014087
2.59615 16.72127 5.63868 -0.064662 0.732195 -0.248910
6.51041 7.80020 6.12165 -0.001489 0.002979 0.016204
6.50902 9.73425 10.17860 -0.000155 -0.020054 -0.012658
0.76090 7.82552 7.52480 0.004248 0.004679 -0.022097
0.76689 9.81061 8.80996 0.006957 0.027481 0.004224
6.51954 13.60367 10.29279 0.012548 0.019378 -0.028487
0.77362 13.73172 8.92299 0.005003 -0.240730 0.149447
6.52055 11.75732 6.07744 0.006247 -0.023180 0.049956
6.47900 5.79960 10.21522 -0.001520 -0.001646 -0.013205
0.76795 11.79636 7.49221 0.003353 0.090757 0.029196
0.73263 5.82710 8.83137 0.000416 -0.006727 0.018882
2.67529 7.79155 0.68070 0.000904 0.005688 0.016391
2.67975 9.74971 4.80734 -0.010416 0.082421 0.014463
4.59149 7.79604 2.08759 -0.001832 -0.010776 -0.015439
4.59973 9.72008 3.44649 -0.007881 -0.000035 0.000172
2.71106 13.71594 4.70934 0.053875 -0.094764 -0.139535
4.64882 13.67854 3.36624 -0.006408 -0.006531 0.010685
2.70304 11.62133 0.73626 -0.024178 -0.031502 0.010239
2.64560 5.81172 4.78994 0.002273 0.002800 -0.020472
4.61098 11.65421 2.13733 -0.001603 -0.024254 -0.031729
4.56263 5.80917 3.40206 0.001739 -0.004834 0.013770
2.67294 7.79427 6.11976 0.003439 0.034125 0.016314
2.68596 9.73754 10.18505 0.000876 -0.006068 -0.012890
4.59123 7.81049 7.51600 0.000381 -0.004031 -0.012231
4.59716 9.78779 8.80120 -0.006571 -0.010962 0.029673
2.68886 13.59712 10.31401 -0.039576 0.001554 -0.011044
4.59375 13.67345 8.92152 -0.011436 0.228019 -0.088888
2.68831 11.75073 6.08735 -0.006736 0.153843 0.005880
2.64818 5.79948 10.21660 0.003078 -0.003669 -0.014332
4.60672 11.76906 7.49556 -0.021836 -0.024187 -0.042456
4.56312 5.81791 8.82942 -0.000806 -0.003512 0.016077
4.59645 16.72152 8.06615 -0.155386 -0.157233 0.038175
2.73887 15.10093 5.59398 0.198077 -0.665624 0.053542
0.86081 14.93247 2.27562 -0.002681 -0.032680 0.010799
2.56310 4.50843 5.85891 -0.001826 0.009286 -0.001085
0.64488 4.48909 2.34053 -0.000875 -0.001056 0.002329
2.78718 14.92123 0.50378 0.034223 -0.029569 -0.016463
0.94038 15.26346 8.41357 0.215165 0.248863 -0.121574
2.56214 4.49357 0.44493 -0.001679 0.001663 -0.003482
0.64773 4.54359 7.73910 -0.002914 0.001461 0.002461
6.61099 15.00554 5.78962 0.082047 -0.013868 0.013981
4.70956 14.96970 2.29353 0.048324 -0.019702 0.018994
6.39288 4.51744 5.86314 -0.002979 -0.002890 -0.002878
4.47962 4.50014 2.33989 -0.002948 -0.000967 0.000572
6.60404 14.93767 0.47443 0.038583 -0.016394 -0.036809
4.56731 15.08978 8.06257 0.055847 -0.274525 0.151867
6.39442 4.49382 0.44353 -0.000864 0.001974 -0.004160
4.47791 4.52962 7.74311 -0.001688 -0.004177 0.000223
0.09721 15.03887 1.62470 -0.025886 -0.009975 -0.009747
7.15284 4.43610 6.51572 0.005200 -0.001708 0.003541
1.40350 4.40078 1.68886 0.004267 -0.001816 -0.005223
2.01741 15.03790 1.14857 -0.007959 0.020969 0.015235
0.58107 15.82328 7.69745 -0.053440 -0.107651 0.001603
7.15273 4.40453 1.09569 0.003412 -0.002510 0.001897
1.41015 4.45051 7.09090 0.004701 -0.002271 -0.005449
7.26268 15.73707 5.71076 -0.108461 0.036168 -0.114565
3.94235 15.05745 1.64041 -0.035808 0.003920 0.022568
3.32200 4.42401 6.51189 0.007847 0.001186 0.003345
5.23781 4.41018 1.68781 0.003829 0.000049 -0.003784
5.84915 15.04447 1.13434 -0.082603 0.038917 0.055536
3.32089 4.40678 1.09676 0.002996 -0.001855 0.003352
5.23904 4.44323 7.09231 0.006183 -0.005187 -0.005978
3.36801 19.01723 7.06466 -0.036037 -0.411250 0.063268
3.45168 17.37566 6.97629 -0.111180 0.246098 0.304729
6.09020 17.19532 7.80475 0.036970 0.077999 -0.095175
2.23748 17.16411 4.13869 -0.070527 0.196451 -0.011955
4.19122 17.23173 9.51717 -0.003785 0.019702 0.172803
1.02310 16.89104 6.22805 0.323760 -0.096818 -0.135429
3.33111 19.96849 7.16663 -0.036104 0.757353 0.055164
4.36942 17.53306 5.28572 -0.374645 -0.730761 -0.207109
-----------------------------------------------------------------------------------
total drift: 0.075613 0.010934 0.105475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1847876497 eV
energy without entropy= -445.1432982669 energy(sigma->0) = -445.17095786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.164 1.791
6 0.709 0.924 0.152 1.786
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.605 0.907 0.465 1.977
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.713 0.924 0.152 1.789
17 0.705 0.918 0.180 1.803
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.915 0.169 1.787
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.705 0.910 0.163 1.779
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.961 0.495 2.083
43 1.236 2.981 0.005 4.222
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.238 2.965 0.009 4.211
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.192
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 4.192
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.008 0.001 0.147
74 1.025 2.039 0.008 3.072
75 1.474 3.752 0.006 5.232
76 1.474 3.751 0.006 5.231
77 1.475 3.749 0.006 5.230
78 1.471 3.747 0.004 5.222
79 1.471 3.754 0.007 5.232
80 1.493 3.629 0.003 5.125
--------------------------------------------------
tot 61.82 110.36 5.02 177.20
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 838.406
User time (sec): 836.415
System time (sec): 1.992
Elapsed time (sec): 838.507
Maximum memory used (kb): 1605708.
Average memory used (kb): N/A
Minor page faults: 188155
Major page faults: 0
Voluntary context switches: 9197