iterations/neb0_image07_iter8_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 09:40:56
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 2.37
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.306- 44 1.69 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.342 0.656 0.522- 76 1.62 78 1.65 43 1.65 74 1.73 80 1.97
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 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.39
17 0.102 0.541 0.823- 48 1.60 16 2.36 20 2.37 36 2.38
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.38
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- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 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 0.351 0.539 0.434- 43 1.68 6 2.35 27 2.36 38 2.37
27 0.606 0.542 0.313- 52 1.69 26 2.36 5 2.36 30 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.35 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 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
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 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.600 0.541 0.821- 56 1.66 36 2.37 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.71
43 0.333 0.591 0.528- 11 1.65 26 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.68
48 0.113 0.601 0.776- 63 1.03 17 1.60
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.866 0.592 0.535- 66 0.98 5 1.66
52 0.617 0.591 0.209- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 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 0.594 0.597 0.742- 42 1.62 37 1.66
57 0.835 0.178 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 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.083 0.628 0.709- 48 1.03
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 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 0.176 0.654- 58 1.01
73 0.444 0.749 0.647- 79 0.98
74 0.456 0.687 0.639- 42 1.71 11 1.73
75 0.794 0.679 0.721- 42 1.58
76 0.299 0.682 0.388- 11 1.62
77 0.545 0.681 0.877- 42 1.59
78 0.142 0.665 0.575- 11 1.65
79 0.435 0.788 0.662- 73 0.98
80 0.560 0.694 0.481- 11 1.97
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)
0.849136120 0.307730510 0.062644230
0.849741560 0.385309330 0.444339000
0.099044900 0.307486450 0.192467000
0.099320410 0.383473360 0.317702640
0.859007310 0.542221780 0.437644190
0.102969000 0.537519510 0.305829430
0.847336480 0.458971590 0.066406180
0.845502150 0.229821140 0.442115960
0.099236870 0.458546840 0.192113510
0.095306110 0.229066980 0.313849160
0.341767430 0.656451830 0.522104230
0.849680120 0.308114560 0.564967520
0.849346760 0.384415650 0.938931010
0.099347010 0.309191530 0.694397210
0.100336860 0.387707000 0.812932050
0.852110180 0.537351270 0.949864220
0.102403980 0.540836490 0.822882930
0.851136520 0.464322890 0.560792970
0.845503270 0.229057920 0.942507550
0.100732060 0.466016670 0.690861280
0.095642470 0.230185290 0.815014060
0.349166710 0.307751940 0.062786120
0.349920620 0.384687040 0.443567250
0.599230200 0.307921190 0.192425810
0.600242180 0.384004750 0.317805080
0.350691060 0.538994040 0.433674160
0.606279750 0.541510240 0.312749130
0.353164060 0.458738600 0.068340700
0.345208670 0.229485810 0.441992750
0.601531340 0.461007120 0.198830440
0.595404160 0.229449670 0.314003480
0.348745030 0.307715690 0.564819140
0.350884970 0.384519200 0.939467040
0.599116490 0.308476320 0.693361440
0.600033090 0.386551330 0.812090040
0.352552390 0.536962370 0.952215270
0.600159430 0.540743550 0.820794440
0.350989140 0.463099600 0.561370180
0.345616690 0.229080800 0.942661860
0.601063790 0.464749530 0.690833800
0.595489290 0.229816510 0.814814410
0.599543300 0.660824940 0.743592790
0.332847600 0.591352530 0.527684470
0.112895600 0.589697350 0.209426460
0.334450990 0.177992170 0.540566240
0.084208430 0.177330980 0.215967730
0.363051900 0.589502570 0.046705890
0.112849640 0.600778750 0.775858000
0.334451420 0.177557570 0.041066850
0.084649550 0.179561490 0.714101830
0.865944980 0.592494610 0.535481370
0.616964590 0.590829830 0.208614680
0.834244790 0.178449200 0.541002010
0.584614730 0.177790680 0.215889530
0.862030910 0.590095030 0.043930280
0.593976210 0.596816210 0.742199130
0.834501940 0.177544360 0.040929980
0.584380110 0.178993240 0.714452280
0.012767280 0.594093980 0.149533510
0.933433580 0.175177980 0.601195010
0.183191810 0.173799010 0.155827190
0.262819910 0.593941150 0.106842070
0.082966440 0.628329110 0.708675960
0.933449940 0.173976690 0.101117590
0.184104300 0.175817370 0.654252600
0.950921500 0.621468480 0.532113260
0.514570310 0.595064100 0.150363050
0.433454830 0.174666230 0.600857820
0.683587910 0.174200720 0.155743040
0.763112380 0.594012700 0.105359360
0.433477430 0.174059830 0.101193490
0.683702930 0.175520940 0.654392560
0.443864060 0.749313380 0.646953480
0.456248450 0.687397360 0.639095020
0.794171400 0.678824240 0.721305960
0.299425800 0.681530840 0.387769850
0.544702360 0.680520640 0.876909760
0.141975740 0.664765850 0.575136420
0.434713100 0.787569380 0.661906150
0.559677910 0.693708960 0.481269830
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)
0.84913612 0.30773051 0.06264423
0.84974156 0.38530933 0.44433900
0.09904490 0.30748645 0.19246700
0.09932041 0.38347336 0.31770264
0.85900731 0.54222178 0.43764419
0.10296900 0.53751951 0.30582943
0.84733648 0.45897159 0.06640618
0.84550215 0.22982114 0.44211596
0.09923687 0.45854684 0.19211351
0.09530611 0.22906698 0.31384916
0.34176743 0.65645183 0.52210423
0.84968012 0.30811456 0.56496752
0.84934676 0.38441565 0.93893101
0.09934701 0.30919153 0.69439721
0.10033686 0.38770700 0.81293205
0.85211018 0.53735127 0.94986422
0.10240398 0.54083649 0.82288293
0.85113652 0.46432289 0.56079297
0.84550327 0.22905792 0.94250755
0.10073206 0.46601667 0.69086128
0.09564247 0.23018529 0.81501406
0.34916671 0.30775194 0.06278612
0.34992062 0.38468704 0.44356725
0.59923020 0.30792119 0.19242581
0.60024218 0.38400475 0.31780508
0.35069106 0.53899404 0.43367416
0.60627975 0.54151024 0.31274913
0.35316406 0.45873860 0.06834070
0.34520867 0.22948581 0.44199275
0.60153134 0.46100712 0.19883044
0.59540416 0.22944967 0.31400348
0.34874503 0.30771569 0.56481914
0.35088497 0.38451920 0.93946704
0.59911649 0.30847632 0.69336144
0.60003309 0.38655133 0.81209004
0.35255239 0.53696237 0.95221527
0.60015943 0.54074355 0.82079444
0.35098914 0.46309960 0.56137018
0.34561669 0.22908080 0.94266186
0.60106379 0.46474953 0.69083380
0.59548929 0.22981651 0.81481441
0.59954330 0.66082494 0.74359279
0.33284760 0.59135253 0.52768447
0.11289560 0.58969735 0.20942646
0.33445099 0.17799217 0.54056624
0.08420843 0.17733098 0.21596773
0.36305190 0.58950257 0.04670589
0.11284964 0.60077875 0.77585800
0.33445142 0.17755757 0.04106685
0.08464955 0.17956149 0.71410183
0.86594498 0.59249461 0.53548137
0.61696459 0.59082983 0.20861468
0.83424479 0.17844920 0.54100201
0.58461473 0.17779068 0.21588953
0.86203091 0.59009503 0.04393028
0.59397621 0.59681621 0.74219913
0.83450194 0.17754436 0.04092998
0.58438011 0.17899324 0.71445228
0.01276728 0.59409398 0.14953351
0.93343358 0.17517798 0.60119501
0.18319181 0.17379901 0.15582719
0.26281991 0.59394115 0.10684207
0.08296644 0.62832911 0.70867596
0.93344994 0.17397669 0.10111759
0.18410430 0.17581737 0.65425260
0.95092150 0.62146848 0.53211326
0.51457031 0.59506410 0.15036305
0.43345483 0.17466623 0.60085782
0.68358791 0.17420072 0.15574304
0.76311238 0.59401270 0.10535936
0.43347743 0.17405983 0.10119349
0.68370293 0.17552094 0.65439256
0.44386406 0.74931338 0.64695348
0.45624845 0.68739736 0.63909502
0.79417140 0.67882424 0.72130596
0.29942580 0.68153084 0.38776985
0.54470236 0.68052064 0.87690976
0.14197574 0.66476585 0.57513642
0.43471310 0.78756938 0.66190615
0.55967791 0.69370896 0.48126983
position of ions in cartesian coordinates (Angst):
6.50701500 7.79364444 0.67889181
6.51165455 9.75842115 4.81541727
0.75899097 7.78746333 2.08581492
0.76110223 9.71192301 3.44302611
6.58265892 13.73241724 4.74286387
0.78906174 13.61332661 3.31435305
6.49322418 11.62400628 0.71966104
6.47916753 5.82049616 4.79132561
0.76046206 11.61324898 2.08198406
0.73034025 5.80139615 3.40126495
2.61899799 16.62543034 5.65817929
6.51118373 7.80337097 6.12269991
6.50862916 9.73578764 10.17543948
0.76130607 7.83064653 7.52536311
0.76889139 9.81914502 8.80995599
6.52980552 13.60906573 10.29392552
0.78473194 13.69733311 8.91779626
6.52234427 11.75953438 6.07745922
6.47917611 5.80116669 10.21419937
0.77191985 11.80243139 7.48704332
0.73291781 5.82971869 8.83251927
2.67569942 7.79418718 0.68042951
2.68147670 9.74266091 4.80705362
4.59196095 7.79847364 2.08536853
4.59971585 9.72538110 3.44413628
2.68738066 13.65067086 4.69983963
4.64598235 13.71439664 3.38934364
2.70633151 11.61810553 0.74062593
2.64536856 5.81200352 4.78999035
4.60959481 11.67555852 2.15477717
4.56264162 5.81108823 3.40293735
2.67246804 7.79326911 6.12109187
2.68886661 9.73841016 10.18124857
4.59108957 7.81253298 7.51413820
4.59811357 9.78987629 8.80083091
2.70164422 13.59921638 10.31940446
4.59908173 13.69497930 8.89516275
2.68966488 11.72855309 6.08371460
2.64849526 5.80174616 10.21587167
4.60601193 11.77033955 7.48674551
4.56329398 5.82037890 8.83035561
4.59436026 16.73618460 8.05850840
2.55064444 14.97671245 5.71865380
0.86513027 14.93479303 2.26960900
2.56293138 4.50786530 5.85825689
0.64529762 4.49111987 2.34049844
2.78210301 14.92985999 0.50616387
0.86477808 15.21544278 8.40817487
2.56293468 4.49685853 0.44505213
0.64867797 4.54761021 7.73890720
6.63582298 15.00563699 5.80315083
4.72786135 14.96347444 2.26081153
6.39290125 4.51944013 5.86297944
4.47996114 4.50276232 2.33965097
6.60582907 14.94486475 0.47608387
4.55169909 15.11508670 8.04340494
6.39487182 4.49652397 0.44356884
4.47816322 4.53321859 7.74270512
0.09783694 15.04614296 1.62053353
7.15299487 4.43659256 6.51530663
1.40381716 4.40166849 1.68873977
2.01401525 15.04227235 1.15787529
0.63578013 15.91318871 7.68010563
7.15312024 4.40616845 1.09583761
1.41080966 4.45278588 7.09030553
7.28700655 15.73943502 5.76664975
3.94320374 15.07071241 1.62952347
3.32160771 4.42363187 6.51165242
5.23840251 4.41184227 1.68782782
5.84780648 15.04408444 1.14180678
3.32178089 4.40827407 1.09666016
5.23928392 4.44527843 7.09182231
3.40137468 18.97726052 7.01120307
3.49627750 17.40916302 6.92603890
6.08581486 17.19203847 7.81698023
2.29452985 17.26058636 4.20236268
4.17410865 17.23500183 9.50329907
1.08797429 16.83599287 6.23290292
3.33124996 19.94613963 7.17324904
4.28886779 17.56901186 5.21564628
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4215 (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) : 0.2104012E+04 (-0.1160177E+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 = 23691.68062523
-Hartree energ DENC = -37869.50159191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24165499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01729925
eigenvalues EBANDS = -528.51338365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.01195679 eV
energy without entropy = 2103.99465754 energy(sigma->0) = 2104.00619037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2241626E+04 (-0.2153312E+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 = 23691.68062523
-Hartree energ DENC = -37869.50159191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24165499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02154535
eigenvalues EBANDS = -2770.14344903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.61386249 eV
energy without entropy = -137.63540784 energy(sigma->0) = -137.62104427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3261438E+03 (-0.3213211E+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 = 23691.68062523
-Hartree energ DENC = -37869.50159191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24165499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02341314
eigenvalues EBANDS = -3096.24227558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.75764752 eV
energy without entropy = -463.73423439 energy(sigma->0) = -463.74984314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1280744E+02 (-0.1275481E+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 = 23691.68062523
-Hartree energ DENC = -37869.50159191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24165499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02370323
eigenvalues EBANDS = -3109.04942906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.56509109 eV
energy without entropy = -476.54138787 energy(sigma->0) = -476.55719002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5128256E+00 (-0.5125260E+00)
number of electron 325.9999961 magnetization
augmentation part 12.2404649 magnetization
Broyden mixing:
rms(total) = 0.42912E+01 rms(broyden)= 0.42878E+01
rms(prec ) = 0.44846E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -37869.50159191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24165499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02370493
eigenvalues EBANDS = -3109.56225293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.07791667 eV
energy without entropy = -477.05421174 energy(sigma->0) = -477.07001503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2915312E+02 (-0.1478705E+02)
number of electron 325.9999944 magnetization
augmentation part 9.3591523 magnetization
Broyden mixing:
rms(total) = 0.27221E+01 rms(broyden)= 0.27194E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38275.72685850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72566891
PAW double counting = 19906.72369197 -19237.90024457
entropy T*S EENTRO = 0.03396190
eigenvalues EBANDS = -2694.34351142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.92479227 eV
energy without entropy = -447.95875418 energy(sigma->0) = -447.93611291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2732012E+01 (-0.2424049E+01)
number of electron 325.9999956 magnetization
augmentation part 8.8664052 magnetization
Broyden mixing:
rms(total) = 0.12559E+01 rms(broyden)= 0.12556E+01
rms(prec ) = 0.12863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38316.25251813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37113458
PAW double counting = 26831.65931376 -26162.61633879
entropy T*S EENTRO = -0.03402411
eigenvalues EBANDS = -2654.88284712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19278037 eV
energy without entropy = -445.15875626 energy(sigma->0) = -445.18143900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1855605E+00 (-0.9420395E+00)
number of electron 325.9999976 magnetization
augmentation part 9.4597920 magnetization
Broyden mixing:
rms(total) = 0.96839E+00 rms(broyden)= 0.96377E+00
rms(prec ) = 0.10810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
1.6004 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38323.24480419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03404038
PAW double counting = 30736.56216468 -30066.91140313
entropy T*S EENTRO = -0.00364566
eigenvalues EBANDS = -2650.37719240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37834088 eV
energy without entropy = -445.37469522 energy(sigma->0) = -445.37712566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.6217907E+00 (-0.7983019E+00)
number of electron 325.9999946 magnetization
augmentation part 9.0620117 magnetization
Broyden mixing:
rms(total) = 0.69457E+00 rms(broyden)= 0.68745E+00
rms(prec ) = 0.74915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.1795 0.8955 0.8955 0.3933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38351.38937993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.98373884
PAW double counting = 32663.71516131 -31994.48287030
entropy T*S EENTRO = 0.00409466
eigenvalues EBANDS = -2625.39337563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00013163 eV
energy without entropy = -446.00422628 energy(sigma->0) = -446.00149651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3728845E+00 (-0.1204461E+00)
number of electron 325.9999948 magnetization
augmentation part 9.0241531 magnetization
Broyden mixing:
rms(total) = 0.57100E+00 rms(broyden)= 0.57078E+00
rms(prec ) = 0.63756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.3036 1.0392 1.0392 0.5857 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38375.76507979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26496799
PAW double counting = 34619.23592598 -33950.05224640
entropy T*S EENTRO = 0.00403387
eigenvalues EBANDS = -2602.87734822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62724713 eV
energy without entropy = -445.63128100 energy(sigma->0) = -445.62859176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.7701914E+00 (-0.7192661E-01)
number of electron 325.9999947 magnetization
augmentation part 9.0319188 magnetization
Broyden mixing:
rms(total) = 0.42629E+00 rms(broyden)= 0.42615E+00
rms(prec ) = 0.48456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.4157 1.1288 1.1288 0.6977 0.6977 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38377.81964711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42777085
PAW double counting = 34668.32803786 -33998.91263529
entropy T*S EENTRO = 0.02141762
eigenvalues EBANDS = -2600.46449911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85705575 eV
energy without entropy = -444.87847336 energy(sigma->0) = -444.86419495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2311163E+00 (-0.1253776E+00)
number of electron 325.9999957 magnetization
augmentation part 9.1995945 magnetization
Broyden mixing:
rms(total) = 0.84636E-01 rms(broyden)= 0.75815E-01
rms(prec ) = 0.84220E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.4584 1.1199 1.1199 0.6594 0.6594 0.7091 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38379.11717830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43553799
PAW double counting = 34659.57896674 -33990.01382394
entropy T*S EENTRO = -0.04371123
eigenvalues EBANDS = -2599.02823012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62593942 eV
energy without entropy = -444.58222819 energy(sigma->0) = -444.61136901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3095225E-01 (-0.9453603E-02)
number of electron 325.9999955 magnetization
augmentation part 9.1847482 magnetization
Broyden mixing:
rms(total) = 0.82817E-01 rms(broyden)= 0.82789E-01
rms(prec ) = 0.93174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.4598 1.1164 1.1164 0.6394 0.6394 0.5824 0.5824 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38380.06561458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57891953
PAW double counting = 34708.58199347 -34039.04189169
entropy T*S EENTRO = -0.03148899
eigenvalues EBANDS = -2598.24130884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65689166 eV
energy without entropy = -444.62540267 energy(sigma->0) = -444.64639533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3487267E-02 (-0.9048444E-03)
number of electron 325.9999956 magnetization
augmentation part 9.1908057 magnetization
Broyden mixing:
rms(total) = 0.55916E-01 rms(broyden)= 0.55814E-01
rms(prec ) = 0.61637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.4436 2.1074 1.0124 1.0124 0.8588 0.8588 0.5970 0.5970 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38380.84862530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62367202
PAW double counting = 34731.70841762 -34062.17851738
entropy T*S EENTRO = -0.03761040
eigenvalues EBANDS = -2597.48324038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65340439 eV
energy without entropy = -444.61579399 energy(sigma->0) = -444.64086759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9689459E-02 (-0.3091975E-02)
number of electron 325.9999959 magnetization
augmentation part 9.2207764 magnetization
Broyden mixing:
rms(total) = 0.98229E-01 rms(broyden)= 0.97315E-01
rms(prec ) = 0.11096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.6492 2.1704 1.0359 1.0359 0.8865 0.8865 0.6195 0.6195 0.4349 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38383.33578575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82606463
PAW double counting = 34783.76620498 -34114.25060803
entropy T*S EENTRO = -0.05242164
eigenvalues EBANDS = -2595.17904747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66309385 eV
energy without entropy = -444.61067221 energy(sigma->0) = -444.64561997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.5604363E-03 (-0.3178045E-02)
number of electron 325.9999955 magnetization
augmentation part 9.1625511 magnetization
Broyden mixing:
rms(total) = 0.77725E-01 rms(broyden)= 0.76570E-01
rms(prec ) = 0.87762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.6578 2.4081 1.0759 1.0759 0.7940 0.7940 0.6556 0.6556 0.4630 0.4924
0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.34210268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93189820
PAW double counting = 34823.09461712 -34153.59282932
entropy T*S EENTRO = -0.03131364
eigenvalues EBANDS = -2594.28530253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66253342 eV
energy without entropy = -444.63121977 energy(sigma->0) = -444.65209554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2040250E-02 (-0.4990096E-03)
number of electron 325.9999956 magnetization
augmentation part 9.1726404 magnetization
Broyden mixing:
rms(total) = 0.45118E-01 rms(broyden)= 0.45103E-01
rms(prec ) = 0.50476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.4701 2.4453 1.0428 1.0428 0.9999 0.9999 0.8001 0.8001 0.6379 0.4437
0.5198 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.45538569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92198259
PAW double counting = 34795.57479192 -34126.05997127
entropy T*S EENTRO = -0.03703331
eigenvalues EBANDS = -2594.16737684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66049317 eV
energy without entropy = -444.62345986 energy(sigma->0) = -444.64814873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3183872E-03 (-0.7497011E-03)
number of electron 325.9999957 magnetization
augmentation part 9.2011044 magnetization
Broyden mixing:
rms(total) = 0.26087E-01 rms(broyden)= 0.25371E-01
rms(prec ) = 0.29707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
2.4838 2.2452 1.1041 1.1041 1.1904 0.7962 0.7962 0.7294 0.7294 0.5476
0.5476 0.4850 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.08512078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87326215
PAW double counting = 34740.00802237 -34070.46416177
entropy T*S EENTRO = -0.04512229
eigenvalues EBANDS = -2594.51019067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66081155 eV
energy without entropy = -444.61568927 energy(sigma->0) = -444.64577079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5459134E-03 (-0.1348292E-03)
number of electron 325.9999957 magnetization
augmentation part 9.2000617 magnetization
Broyden mixing:
rms(total) = 0.17166E-01 rms(broyden)= 0.17164E-01
rms(prec ) = 0.20061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.7305 2.3120 1.2136 1.2136 0.9646 0.9646 0.9315 0.9315 0.8246 0.8246
0.5346 0.5346 0.5933 0.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.12027316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87057476
PAW double counting = 34729.94131626 -34060.39934589
entropy T*S EENTRO = -0.04348638
eigenvalues EBANDS = -2594.47264248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66135747 eV
energy without entropy = -444.61787109 energy(sigma->0) = -444.64686201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1617136E-02 (-0.1102474E-03)
number of electron 325.9999957 magnetization
augmentation part 9.2005701 magnetization
Broyden mixing:
rms(total) = 0.19759E-01 rms(broyden)= 0.19751E-01
rms(prec ) = 0.23161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
2.9498 2.3419 1.8290 1.0218 1.0218 1.1133 1.1133 0.8603 0.8603 0.7668
0.7668 0.6218 0.4436 0.5353 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.36738537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89261805
PAW double counting = 34738.89579917 -34069.36012918
entropy T*S EENTRO = -0.04391640
eigenvalues EBANDS = -2594.24246032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66297460 eV
energy without entropy = -444.61905821 energy(sigma->0) = -444.64833581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2497844E-02 (-0.1685724E-03)
number of electron 325.9999956 magnetization
augmentation part 9.1852427 magnetization
Broyden mixing:
rms(total) = 0.25555E-01 rms(broyden)= 0.25199E-01
rms(prec ) = 0.28812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
3.1938 2.4579 1.8179 1.3425 1.3425 0.9259 0.9259 0.8122 0.8122 0.8743
0.8743 0.8555 0.6183 0.4432 0.5293 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.49258008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92039235
PAW double counting = 34741.43455460 -34071.91070009
entropy T*S EENTRO = -0.03730272
eigenvalues EBANDS = -2594.14233594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66547245 eV
energy without entropy = -444.62816972 energy(sigma->0) = -444.65303821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5938307E-03 (-0.5155476E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1884708 magnetization
Broyden mixing:
rms(total) = 0.13785E-01 rms(broyden)= 0.13780E-01
rms(prec ) = 0.15569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
3.4430 2.4657 1.7120 1.3748 1.3748 1.0363 1.0363 0.8088 0.8088 0.9995
0.8115 0.8115 0.8229 0.6258 0.4432 0.5304 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.37394986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91864827
PAW double counting = 34733.54399536 -34064.01935229
entropy T*S EENTRO = -0.03939442
eigenvalues EBANDS = -2594.25851277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66606628 eV
energy without entropy = -444.62667186 energy(sigma->0) = -444.65293480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1038333E-02 (-0.1426691E-03)
number of electron 325.9999957 magnetization
augmentation part 9.2013084 magnetization
Broyden mixing:
rms(total) = 0.20835E-01 rms(broyden)= 0.20592E-01
rms(prec ) = 0.23607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.6019 2.5544 1.9606 1.4778 1.4778 1.0409 1.0409 1.2474 0.8121 0.8121
0.9225 0.9225 0.8711 0.8711 0.6242 0.4433 0.5302 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38384.05402938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89851178
PAW double counting = 34716.74508752 -34047.20833264
entropy T*S EENTRO = -0.04402788
eigenvalues EBANDS = -2594.56681344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66710461 eV
energy without entropy = -444.62307673 energy(sigma->0) = -444.65242865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2781142E-03 (-0.5534405E-04)
number of electron 325.9999957 magnetization
augmentation part 9.1947873 magnetization
Broyden mixing:
rms(total) = 0.34594E-02 rms(broyden)= 0.31442E-02
rms(prec ) = 0.33195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
4.6495 3.0200 2.4407 1.5993 1.3486 1.3486 1.0334 1.0334 1.0752 0.8373
0.8373 0.8231 0.8231 0.7827 0.7827 0.6205 0.4433 0.5300 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38383.88174971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90246865
PAW double counting = 34726.19113554 -34056.65638645
entropy T*S EENTRO = -0.04109359
eigenvalues EBANDS = -2594.74425660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66738273 eV
energy without entropy = -444.62628914 energy(sigma->0) = -444.65368486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3890574E-03 (-0.1333829E-04)
number of electron 325.9999957 magnetization
augmentation part 9.1947366 magnetization
Broyden mixing:
rms(total) = 0.24887E-02 rms(broyden)= 0.24859E-02
rms(prec ) = 0.26646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
5.3798 2.9596 2.4811 1.4784 1.4784 1.0333 1.0333 1.1689 1.1689 0.9165
0.9165 0.8050 0.8050 0.8309 0.8309 0.7752 0.6237 0.4433 0.5300 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38383.72356729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90153310
PAW double counting = 34730.74848914 -34061.21423399
entropy T*S EENTRO = -0.04146249
eigenvalues EBANDS = -2594.90102969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66777178 eV
energy without entropy = -444.62630929 energy(sigma->0) = -444.65395095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.7468029E-04 (-0.3774938E-05)
number of electron 325.9999957 magnetization
augmentation part 9.1966795 magnetization
Broyden mixing:
rms(total) = 0.69520E-02 rms(broyden)= 0.69344E-02
rms(prec ) = 0.78338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
6.1309 2.7599 2.3241 1.5608 1.4313 1.4313 1.1252 1.1252 1.0008 1.0008
0.8225 0.8225 0.9263 0.9263 0.7898 0.7898 0.8028 0.5301 0.5301 0.6217
0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38383.68454977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89857921
PAW double counting = 34728.79889967 -34059.26349565
entropy T*S EENTRO = -0.04215479
eigenvalues EBANDS = -2594.93762457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66784646 eV
energy without entropy = -444.62569168 energy(sigma->0) = -444.65379487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2667777E-05 (-0.2321641E-05)
number of electron 325.9999957 magnetization
augmentation part 9.1966795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23691.68062523
-Hartree energ DENC = -38383.67697691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90131218
PAW double counting = 34731.32258774 -34061.78829395
entropy T*S EENTRO = -0.04167783
eigenvalues EBANDS = -2594.94729446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66784380 eV
energy without entropy = -444.62616597 energy(sigma->0) = -444.65395119
--------------------------------------------------------------------------------------------------------
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 -89.7164 2 -89.7471 3 -89.7129 4 -89.7277 5 -89.8895
6 -89.8523 7 -89.5848 8 -90.0606 9 -89.5961 10 -90.0533
11 -90.7168 12 -89.6861 13 -89.7397 14 -89.7097 15 -89.8123
16 -89.8850 17 -89.9009 18 -89.7220 19 -90.0467 20 -89.7440
21 -90.0595 22 -89.7141 23 -89.7617 24 -89.7170 25 -89.7126
26 -90.0074 27 -89.9428 28 -89.5805 29 -90.0640 30 -89.6213
31 -90.0576 32 -89.6902 33 -89.7425 34 -89.6984 35 -89.7873
36 -89.8813 37 -90.1167 38 -89.7600 39 -90.0464 40 -89.7822
41 -90.0598 42 -90.5992 43 -76.6471 44 -76.6611 45 -76.8480
46 -76.8470 47 -76.5975 48 -76.2905 49 -76.8484 50 -76.8521
51 -76.3911 52 -76.7077 53 -76.8422 54 -76.8485 55 -76.6217
56 -76.7199 57 -76.8500 58 -76.8446 59 -39.8437 60 -40.1578
61 -40.1853 62 -39.7448 63 -39.6840 64 -40.1827 65 -40.1590
66 -40.2338 67 -39.8265 68 -40.1672 69 -40.1832 70 -39.7711
71 -40.1845 72 -40.1529 73 -37.8253 74 -69.3577 75 -80.9423
76 -80.0438 77 -80.7853 78 -80.8463 79 -77.9524 80 -80.0095
E-fermi : -0.7065 XC(G=0): -5.5244 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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203 3.3016 -0.00000
204 3.3371 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.8160 2.00000
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5 -23.2794 2.00000
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28 -10.9007 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29792.81463-35425.88153 29324.68185 161.35524 -36.13574 27.06727
Hartree 34211.44533-29089.06772 33260.61632 78.79278 -12.45015 39.43789
E(xc) -1328.25635 -1329.55734 -1327.36946 0.33542 -0.12529 -0.16867
Local -68269.71368 60249.90141-66804.18471 -236.61525 42.54576 -77.86983
n-local 893.65564 907.50171 910.57671 0.07804 -0.89587 2.11782
augment -22.33156 -20.39388 -25.02158 -0.41765 0.46335 1.50429
Kinetic 4577.42674 4542.49082 4496.97688 -5.09392 8.38908 6.73396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4025852 -20.4498562 -19.1673371 -1.5653269 1.7911410 -1.1772729
in kB -0.3066721 -15.5778251 -14.6008569 -1.1923990 1.3644145 -0.8967961
external PRESSURE = -10.1617847 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.241E+03 -.800E+03 0.266E+03 0.257E+03 0.812E+03 -.277E+03 -.158E+02 -.134E+02 0.112E+02 0.301E-01 -.953E-02 -.962E-01
-----------------------------------------------------------------------------------------------
-.103E+03 0.561E+02 0.435E+02 0.114E-12 -.512E-11 -.171E-12 0.103E+03 -.554E+02 -.434E+02 -.328E-01 -.673E+00 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50702 7.79364 0.67889 0.001817 0.000534 0.009692
6.51165 9.75842 4.81542 0.002632 -0.008195 0.018058
0.75899 7.78746 2.08581 0.003158 -0.001644 -0.003022
0.76110 9.71192 3.44303 -0.008116 0.006048 -0.017428
6.58266 13.73242 4.74286 0.036288 0.133135 0.089560
0.78906 13.61333 3.31435 -0.023941 0.067949 -0.044643
6.49322 11.62401 0.71966 -0.018625 0.026904 0.008828
6.47917 5.82050 4.79133 0.000664 -0.000100 -0.002326
0.76046 11.61325 2.08198 0.007547 0.001765 -0.006228
0.73034 5.80140 3.40126 -0.001159 -0.001959 0.001073
2.61900 16.62543 5.65818 -0.059341 1.410440 -0.695308
6.51118 7.80337 6.12270 0.005522 -0.006359 0.003095
6.50863 9.73579 10.17544 -0.000230 0.012022 0.019676
0.76131 7.83065 7.52536 0.002971 -0.001121 -0.001402
0.76889 9.81915 8.80996 -0.002932 -0.015971 -0.019759
6.52981 13.60907 10.29393 -0.090308 0.003764 0.025729
0.78473 13.69733 8.91780 -0.065017 -0.112949 0.200565
6.52234 11.75953 6.07746 -0.005189 -0.018375 0.007032
6.47918 5.80117 10.21420 0.003998 0.000436 0.000204
0.77192 11.80243 7.48704 -0.020081 -0.123707 -0.059790
0.73292 5.82972 8.83252 0.002560 0.002723 -0.003240
2.67570 7.79419 0.68043 0.003043 -0.000021 0.007400
2.68148 9.74266 4.80705 -0.005698 0.003976 -0.005572
4.59196 7.79847 2.08537 0.000953 0.005481 -0.003565
4.59972 9.72538 3.44414 0.007843 0.010784 -0.002345
2.68738 13.65067 4.69984 0.007938 0.413500 0.149896
4.64598 13.71440 3.38934 0.059901 -0.090877 -0.169469
2.70633 11.61811 0.74063 0.018509 0.038919 0.009172
2.64537 5.81200 4.78999 0.004212 0.001347 -0.008556
4.60959 11.67556 2.15478 0.001518 -0.067564 -0.023379
4.56264 5.81109 3.40294 0.004093 -0.000251 0.005000
2.67247 7.79327 6.12109 0.001521 0.007743 0.009185
2.68887 9.73841 10.18125 -0.003103 0.007610 0.022031
4.59109 7.81253 7.51414 0.006024 0.000865 -0.004977
4.59811 9.78988 8.80083 -0.003843 0.004935 0.002023
2.70164 13.59922 10.31940 0.007914 0.027480 0.006213
4.59908 13.69498 8.89516 0.002694 0.118242 0.051306
2.68966 11.72855 6.08371 0.008639 0.007601 0.058030
2.64850 5.80175 10.21587 0.002783 -0.003083 -0.002002
4.60601 11.77034 7.48675 0.007783 0.017718 -0.003333
4.56329 5.82038 8.83036 0.002829 0.000158 0.001555
4.59436 16.73618 8.05851 -0.160672 0.000789 -0.052552
2.55064 14.97671 5.71865 0.901705 -0.037906 -0.699833
0.86513 14.93479 2.26961 -0.004942 -0.070493 0.079276
2.56293 4.50787 5.85826 0.001146 0.004216 -0.002346
0.64530 4.49112 2.34050 -0.001849 -0.003652 0.000619
2.78210 14.92986 0.50616 0.031904 -0.078802 -0.077651
0.86478 15.21544 8.40817 -0.209320 2.049203 -1.452309
2.56293 4.49686 0.44505 -0.002583 -0.007671 -0.000215
0.64868 4.54761 7.73891 -0.003999 -0.006104 -0.002320
6.63582 15.00564 5.80315 -0.075775 -0.103025 -0.054921
4.72786 14.96347 2.26081 -0.093545 0.003768 0.242819
6.39290 4.51944 5.86298 -0.000525 -0.003585 -0.003369
4.47996 4.50276 2.33965 -0.000574 -0.001457 0.001004
6.60583 14.94486 0.47608 0.066867 -0.072403 -0.112758
4.55170 15.11509 8.04340 0.006611 -0.627001 0.149455
6.39487 4.49652 0.44357 -0.001699 -0.005852 0.000350
4.47816 4.53322 7.74271 -0.001300 -0.006348 -0.000799
0.09784 15.04614 1.62053 0.000464 -0.023206 0.011159
7.15299 4.43659 6.51531 0.003060 0.004578 -0.000087
1.40382 4.40167 1.68874 0.003002 0.003353 -0.000327
2.01402 15.04227 1.15788 -0.007288 -0.011028 -0.017053
0.63578 15.91319 7.68011 0.464660 -1.653402 1.336035
7.15312 4.40617 1.09584 0.002834 0.001552 -0.001195
1.41081 4.45279 7.09031 0.002956 0.002386 -0.000416
7.28701 15.73944 5.76665 -0.065811 -0.062293 -0.207663
3.94320 15.07071 1.62952 -0.004988 -0.036497 0.013862
3.32161 4.42363 6.51165 0.005217 0.004256 -0.001340
5.23840 4.41184 1.68783 0.001993 0.003757 -0.000084
5.84781 15.04408 1.14181 -0.028743 -0.003361 -0.000036
3.32178 4.40827 1.09666 0.001391 0.004028 0.001010
5.23928 4.44528 7.09182 0.003596 0.000549 -0.000903
3.40137 18.97726 7.01120 -0.173209 0.532060 0.197468
3.49628 17.40916 6.92604 -0.253245 -0.418479 0.425062
6.08581 17.19204 7.81698 0.444152 0.229309 -0.139776
2.29453 17.26059 4.20236 -0.554317 -0.799513 0.012038
4.17411 17.23500 9.50330 -0.103101 0.114809 0.280887
1.08797 16.83599 6.23290 -0.851228 0.209129 0.472585
3.33125 19.94614 7.17325 0.043929 -0.092693 -0.062546
4.28887 17.56901 5.21565 0.705458 -0.922872 0.037891
-----------------------------------------------------------------------------------
total drift: 0.061466 0.006740 0.088146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6678437954 eV
energy without entropy= -444.6261659691 energy(sigma->0) = -444.65395119
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.921 0.164 1.788
6 0.708 0.930 0.151 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.608 0.903 0.458 1.970
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.713 0.916 0.150 1.780
17 0.705 0.922 0.194 1.820
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.914 0.156 1.776
27 0.709 0.916 0.149 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.930 0.058 1.714
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.713 0.917 0.151 1.780
37 0.705 0.902 0.161 1.768
38 0.725 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.632 0.975 0.508 2.114
43 1.243 2.946 0.006 4.195
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.231 2.958 0.007 4.195
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.242 2.945 0.009 4.196
52 1.246 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.237 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 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 0.142
63 0.126 0.005 0.000 0.131
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.139
74 1.029 2.034 0.008 3.071
75 1.474 3.758 0.006 5.237
76 1.475 3.746 0.006 5.227
77 1.475 3.751 0.006 5.232
78 1.470 3.764 0.004 5.239
79 1.471 3.743 0.007 5.220
80 1.495 3.630 0.003 5.129
--------------------------------------------------
tot 61.80 110.33 5.02 177.15
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 813.599
User time (sec): 811.848
System time (sec): 1.752
Elapsed time (sec): 813.721
Maximum memory used (kb): 1588888.
Average memory used (kb): N/A
Minor page faults: 168680
Major page faults: 0
Voluntary context switches: 8835