iterations/neb0_image09_iter1_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 07:51:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.63 6 2.38 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.655 0.518- 76 1.58 80 1.64 43 1.70 74 1.71 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.41
17 0.105 0.543 0.820- 48 1.60 16 2.40 20 2.40 36 2.41
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 39 2.38 24 2.38 3 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.437- 43 1.62 38 2.37 6 2.37 27 2.38
27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 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 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41
37 0.601 0.542 0.818- 56 1.62 40 2.39 36 2.40 16 2.41
38 0.351 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.591 0.663 0.741- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.316 0.589 0.532- 26 1.62 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.779- 63 0.95 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.98 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.148- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.109 0.627 0.709- 48 0.95
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.955 0.622 0.537- 51 0.98
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.600- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.646- 79 1.05
74 0.455 0.687 0.634- 42 1.68 11 1.71
75 0.789 0.681 0.722- 42 1.60
76 0.276 0.682 0.398- 11 1.58
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.588- 11 1.77
79 0.437 0.792 0.663- 73 1.05
80 0.541 0.658 0.453- 11 1.64
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)
0.849607160 0.308115110 0.062200930
0.850348240 0.385400350 0.444189690
0.099540870 0.307776350 0.192304650
0.099834300 0.383664720 0.317593990
0.860672090 0.543349640 0.440329090
0.102975470 0.537778110 0.304144360
0.846628080 0.459290960 0.066811500
0.846010970 0.230187620 0.442276940
0.099254120 0.458692630 0.191821130
0.095731380 0.229384340 0.313582830
0.348525700 0.654896290 0.518343090
0.850412690 0.308420080 0.565135230
0.849503800 0.384907870 0.938903860
0.099931500 0.309839860 0.695010780
0.100852590 0.388586530 0.813237760
0.853068930 0.537804750 0.950914320
0.104649810 0.543406120 0.820059740
0.851698270 0.464527760 0.559989820
0.845979710 0.229420930 0.942476730
0.101560470 0.466734860 0.690210180
0.096204530 0.230684820 0.814909550
0.349742350 0.308158940 0.062378930
0.350459460 0.384627400 0.443390640
0.599781310 0.308400470 0.192382490
0.600842840 0.384426360 0.317796630
0.348834140 0.540116930 0.436625600
0.606113660 0.543829500 0.314400780
0.354832790 0.459013250 0.069280950
0.345513070 0.229765340 0.442158250
0.602413820 0.462185450 0.201118000
0.595794760 0.229977400 0.313875920
0.349081720 0.307891190 0.564848040
0.351769960 0.385068010 0.939589090
0.599582210 0.308875900 0.693534370
0.600516650 0.387029280 0.811802810
0.354753320 0.537264410 0.953882760
0.601018660 0.541852000 0.818116200
0.351463910 0.463077970 0.560341780
0.346188330 0.229467330 0.942679220
0.601607430 0.465157160 0.690245540
0.596015620 0.230175280 0.814593870
0.591486030 0.662993760 0.740705050
0.315777460 0.588609910 0.531765680
0.113192160 0.589680530 0.208183190
0.334884530 0.178124340 0.540167660
0.084605460 0.177612620 0.215951270
0.363679630 0.589704480 0.046741640
0.109446750 0.604102180 0.778606350
0.334961890 0.177971140 0.041033260
0.085152890 0.180172510 0.713810220
0.875425920 0.590920410 0.541109910
0.618456050 0.591229540 0.207530070
0.834596340 0.178692050 0.540684000
0.585080820 0.178307570 0.215912770
0.862039380 0.590354620 0.043549110
0.595752060 0.597236310 0.742869580
0.834927290 0.177932920 0.040852330
0.584807430 0.179393510 0.714264140
0.013195140 0.594489560 0.148428080
0.933738090 0.175414270 0.600883220
0.183559880 0.174064930 0.155810260
0.263521090 0.594260510 0.107153590
0.109446980 0.626627000 0.709034480
0.933886090 0.174283380 0.100985970
0.184624720 0.176289430 0.654017800
0.954503960 0.621517060 0.537463450
0.515630570 0.595939460 0.150292020
0.433797000 0.174782120 0.600487290
0.684074630 0.174654040 0.155823640
0.763249440 0.594377350 0.105820150
0.433965030 0.174447510 0.101163520
0.684101580 0.175855480 0.654214640
0.441549540 0.751130600 0.646103640
0.455462890 0.687378280 0.633906160
0.789476410 0.681006810 0.722090740
0.276209330 0.682456130 0.397939800
0.539648040 0.680161810 0.877824760
0.141141940 0.662763110 0.587669020
0.436881330 0.792032020 0.662780030
0.540790230 0.658235780 0.453134800
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)
0.84960716 0.30811511 0.06220093
0.85034824 0.38540035 0.44418969
0.09954087 0.30777635 0.19230465
0.09983430 0.38366472 0.31759399
0.86067209 0.54334964 0.44032909
0.10297547 0.53777811 0.30414436
0.84662808 0.45929096 0.06681150
0.84601097 0.23018762 0.44227694
0.09925412 0.45869263 0.19182113
0.09573138 0.22938434 0.31358283
0.34852570 0.65489629 0.51834309
0.85041269 0.30842008 0.56513523
0.84950380 0.38490787 0.93890386
0.09993150 0.30983986 0.69501078
0.10085259 0.38858653 0.81323776
0.85306893 0.53780475 0.95091432
0.10464981 0.54340612 0.82005974
0.85169827 0.46452776 0.55998982
0.84597971 0.22942093 0.94247673
0.10156047 0.46673486 0.69021018
0.09620453 0.23068482 0.81490955
0.34974235 0.30815894 0.06237893
0.35045946 0.38462740 0.44339064
0.59978131 0.30840047 0.19238249
0.60084284 0.38442636 0.31779663
0.34883414 0.54011693 0.43662560
0.60611366 0.54382950 0.31440078
0.35483279 0.45901325 0.06928095
0.34551307 0.22976534 0.44215825
0.60241382 0.46218545 0.20111800
0.59579476 0.22997740 0.31387592
0.34908172 0.30789119 0.56484804
0.35176996 0.38506801 0.93958909
0.59958221 0.30887590 0.69353437
0.60051665 0.38702928 0.81180281
0.35475332 0.53726441 0.95388276
0.60101866 0.54185200 0.81811620
0.35146391 0.46307797 0.56034178
0.34618833 0.22946733 0.94267922
0.60160743 0.46515716 0.69024554
0.59601562 0.23017528 0.81459387
0.59148603 0.66299376 0.74070505
0.31577746 0.58860991 0.53176568
0.11319216 0.58968053 0.20818319
0.33488453 0.17812434 0.54016766
0.08460546 0.17761262 0.21595127
0.36367963 0.58970448 0.04674164
0.10944675 0.60410218 0.77860635
0.33496189 0.17797114 0.04103326
0.08515289 0.18017251 0.71381022
0.87542592 0.59092041 0.54110991
0.61845605 0.59122954 0.20753007
0.83459634 0.17869205 0.54068400
0.58508082 0.17830757 0.21591277
0.86203938 0.59035462 0.04354911
0.59575206 0.59723631 0.74286958
0.83492729 0.17793292 0.04085233
0.58480743 0.17939351 0.71426414
0.01319514 0.59448956 0.14842808
0.93373809 0.17541427 0.60088322
0.18355988 0.17406493 0.15581026
0.26352109 0.59426051 0.10715359
0.10944698 0.62662700 0.70903448
0.93388609 0.17428338 0.10098597
0.18462472 0.17628943 0.65401780
0.95450396 0.62151706 0.53746345
0.51563057 0.59593946 0.15029202
0.43379700 0.17478212 0.60048729
0.68407463 0.17465404 0.15582364
0.76324944 0.59437735 0.10582015
0.43396503 0.17444751 0.10116352
0.68410158 0.17585548 0.65421464
0.44154954 0.75113060 0.64610364
0.45546289 0.68737828 0.63390616
0.78947641 0.68100681 0.72209074
0.27620933 0.68245613 0.39793980
0.53964804 0.68016181 0.87782476
0.14114194 0.66276311 0.58766902
0.43688133 0.79203202 0.66278003
0.54079023 0.65823578 0.45313480
position of ions in cartesian coordinates (Angst):
6.51062463 7.80338490 0.67408765
6.51630360 9.76072634 4.81379916
0.76279164 7.79480540 2.08405549
0.76504022 9.71676943 3.44184864
6.59541629 13.76098165 4.77196083
0.78911132 13.61987597 3.29609151
6.48779564 11.63209471 0.72405360
6.48306666 5.82977770 4.79307019
0.76059425 11.61694129 2.07881546
0.73359914 5.80943367 3.39837866
2.67078729 16.58603442 5.61741884
6.51679748 7.81110863 6.12451742
6.50983257 9.74825370 10.17514525
0.76578508 7.84706626 7.53201253
0.77284348 9.84142018 8.81326905
6.53715252 13.62055066 10.30530572
0.80194196 13.76241208 8.88720062
6.52664901 11.76472296 6.06875528
6.48282712 5.81036036 10.21386537
0.77826804 11.82062041 7.47998718
0.73722493 5.84236989 8.83138667
2.68011060 7.80449495 0.67601668
2.68560589 9.74115046 4.80513965
4.59618416 7.81061198 2.08489906
4.60431877 9.73605888 3.44404471
2.67315090 13.67910939 4.73182515
4.64470959 13.77313468 3.40724300
2.71911915 11.62506137 0.75081567
2.64770121 5.81908295 4.79178392
4.61635734 11.70540114 2.17956806
4.56563483 5.82445363 3.40155495
2.67504813 7.79771386 6.12140507
2.69564838 9.75230943 10.18257126
4.59465843 7.82265282 7.51601229
4.60181914 9.80198095 8.79771812
2.71851017 13.60686590 10.33747548
4.60566609 13.72305212 8.86613797
2.69330309 11.72800528 6.07256956
2.65287579 5.81153549 10.21605980
4.61017790 11.78066327 7.48037038
4.56732730 5.82946518 8.82796556
4.53261660 16.79111256 8.02721321
2.41983425 14.90725230 5.76288293
0.86740284 14.93436704 2.25613536
2.56625364 4.51121266 5.85393738
0.64834010 4.49825274 2.34032006
2.78691337 14.93497360 0.50655131
0.83870139 15.29961263 8.43795945
2.56684646 4.50733269 0.44468811
0.65253511 4.56308502 7.73574694
6.70847637 14.96576849 5.86414878
4.73929056 14.97359758 2.24905733
6.39559521 4.52559060 5.85953309
4.48353283 4.51585318 2.33990283
6.60589397 14.95143918 0.47195303
4.56530761 15.12572623 8.05067078
6.39813132 4.50636472 0.44272732
4.48143782 4.54335591 7.74066619
0.10111568 15.05616149 1.60855369
7.15532836 4.44257688 6.51192768
1.40663772 4.40840323 1.68855630
2.01938846 15.05036053 1.16125131
0.83870315 15.87008073 7.68399101
7.15646250 4.41393574 1.09441121
1.41479769 4.46474136 7.08776094
7.31445930 15.74066536 5.82463115
3.95132862 15.09288195 1.62875370
3.32422979 4.42656693 6.50763689
5.24213230 4.42332315 1.68870130
5.84885678 15.05331964 1.14680048
3.32551742 4.41809253 1.09633537
5.24233882 4.45375106 7.08989415
3.38363828 19.02328380 7.00199313
3.49025767 17.40867979 6.86980587
6.04983668 17.24731467 7.82548509
2.11661972 17.28402044 4.31257708
4.13537690 17.22591403 9.51321516
1.08158480 16.78527108 6.36872196
3.34786532 20.05916134 7.18271951
4.14412961 16.67061101 4.91073964
--------------------------------------------------------------------------------------------------------
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 : 1704
total energy-change (2. order) : 0.2102246E+04 (-0.1161441E+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 = 24295.07107778
-Hartree energ DENC = -38462.77557064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62073823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01266118
eigenvalues EBANDS = -540.76983403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.24642541 eV
energy without entropy = 2102.23376423 energy(sigma->0) = 2102.24220502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243823E+04 (-0.2153851E+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 = 24295.07107778
-Hartree energ DENC = -38462.77557064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62073823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01515709
eigenvalues EBANDS = -2784.59553211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.57677676 eV
energy without entropy = -141.59193385 energy(sigma->0) = -141.58182913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3246441E+03 (-0.3213367E+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 = 24295.07107778
-Hartree energ DENC = -38462.77557064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62073823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01471764
eigenvalues EBANDS = -3109.20975948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.22087886 eV
energy without entropy = -466.20616122 energy(sigma->0) = -466.21597298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1266240E+02 (-0.1261512E+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 = 24295.07107778
-Hartree energ DENC = -38462.77557064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62073823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01530898
eigenvalues EBANDS = -3121.87156429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.88327501 eV
energy without entropy = -478.86796603 energy(sigma->0) = -478.87817202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4523437E+00 (-0.4521113E+00)
number of electron 325.9999987 magnetization
augmentation part 12.2314385 magnetization
Broyden mixing:
rms(total) = 0.43048E+01 rms(broyden)= 0.43016E+01
rms(prec ) = 0.44880E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38462.77557064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62073823
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01531422
eigenvalues EBANDS = -3122.32390271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.33561867 eV
energy without entropy = -479.32030445 energy(sigma->0) = -479.33051393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3242965E+02 (-0.1435898E+02)
number of electron 326.0000004 magnetization
augmentation part 9.4638494 magnetization
Broyden mixing:
rms(total) = 0.27183E+01 rms(broyden)= 0.27164E+01
rms(prec ) = 0.27771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38868.62227124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94259546
PAW double counting = 19978.73148622 -19309.83459845
entropy T*S EENTRO = 0.00753328
eigenvalues EBANDS = -2704.08366824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.90597099 eV
energy without entropy = -446.91350427 energy(sigma->0) = -446.90848208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1424338E+01 (-0.6750998E+01)
number of electron 326.0000009 magnetization
augmentation part 9.1412793 magnetization
Broyden mixing:
rms(total) = 0.13629E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.14300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
1.2216 0.7894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38921.97635240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00331870
PAW double counting = 27070.96375542 -26402.11808283
entropy T*S EENTRO = -0.00965027
eigenvalues EBANDS = -2656.14624973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.33030912 eV
energy without entropy = -448.32065885 energy(sigma->0) = -448.32709236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.2261629E+01 (-0.7744776E+00)
number of electron 326.0000006 magnetization
augmentation part 9.0322096 magnetization
Broyden mixing:
rms(total) = 0.98286E+00 rms(broyden)= 0.98033E+00
rms(prec ) = 0.10598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
1.3560 1.2235 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38932.30477837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.69542832
PAW double counting = 31156.00644293 -30486.79119873
entropy T*S EENTRO = 0.01338360
eigenvalues EBANDS = -2646.64090952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06867977 eV
energy without entropy = -446.08206338 energy(sigma->0) = -446.07314098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4077652E+00 (-0.2121972E+01)
number of electron 326.0000007 magnetization
augmentation part 9.4350281 magnetization
Broyden mixing:
rms(total) = 0.54860E+00 rms(broyden)= 0.54440E+00
rms(prec ) = 0.63216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.2358 0.9720 0.9720 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38947.28602982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96902755
PAW double counting = 33259.44210319 -32590.02311890
entropy T*S EENTRO = -0.00814399
eigenvalues EBANDS = -2633.52323498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.47644496 eV
energy without entropy = -446.46830097 energy(sigma->0) = -446.47373030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1005472E+01 (-0.8857181E-01)
number of electron 326.0000005 magnetization
augmentation part 9.2378121 magnetization
Broyden mixing:
rms(total) = 0.23591E+00 rms(broyden)= 0.23326E+00
rms(prec ) = 0.25686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.2973 1.0671 1.0671 0.8953 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38977.05420199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02397047
PAW double counting = 35367.78126772 -34698.62079975
entropy T*S EENTRO = -0.05372292
eigenvalues EBANDS = -2605.50043826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47097273 eV
energy without entropy = -445.41724981 energy(sigma->0) = -445.45306509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3184997E-01 (-0.1048860E+00)
number of electron 326.0000008 magnetization
augmentation part 9.2994495 magnetization
Broyden mixing:
rms(total) = 0.22681E+00 rms(broyden)= 0.22536E+00
rms(prec ) = 0.26685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.2361 1.6058 0.9545 0.9545 0.5296 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38980.80942750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46618863
PAW double counting = 35427.57276085 -34758.38026023
entropy T*S EENTRO = -0.05344462
eigenvalues EBANDS = -2602.25159181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50282270 eV
energy without entropy = -445.44937808 energy(sigma->0) = -445.48500783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1273276E-01 (-0.1072403E+00)
number of electron 326.0000006 magnetization
augmentation part 9.1489245 magnetization
Broyden mixing:
rms(total) = 0.29266E+00 rms(broyden)= 0.29061E+00
rms(prec ) = 0.33022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.3170 2.3170 0.9412 0.9412 0.9325 0.4994 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38979.21027869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.57177430
PAW double counting = 35322.71395605 -34653.46723091
entropy T*S EENTRO = -0.04524886
eigenvalues EBANDS = -2604.03147935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51555546 eV
energy without entropy = -445.47030660 energy(sigma->0) = -445.50047251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.3554914E-01 (-0.1595402E+00)
number of electron 326.0000008 magnetization
augmentation part 9.3438292 magnetization
Broyden mixing:
rms(total) = 0.36068E+00 rms(broyden)= 0.35820E+00
rms(prec ) = 0.41584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
2.4308 2.4308 0.9484 0.9484 0.8681 0.6328 0.4286 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38977.72117110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38190588
PAW double counting = 35052.90410505 -34383.53165229
entropy T*S EENTRO = -0.02451889
eigenvalues EBANDS = -2605.51272525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55110460 eV
energy without entropy = -445.52658571 energy(sigma->0) = -445.54293164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8832182E-01 (-0.3325381E-01)
number of electron 326.0000007 magnetization
augmentation part 9.2567649 magnetization
Broyden mixing:
rms(total) = 0.58150E-01 rms(broyden)= 0.55611E-01
rms(prec ) = 0.65911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.5537 2.5537 1.0269 0.9919 0.9919 0.6401 0.6401 0.4349 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38976.63083095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45790145
PAW double counting = 35016.45701408 -34347.08165294
entropy T*S EENTRO = -0.06912224
eigenvalues EBANDS = -2606.54904418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46278279 eV
energy without entropy = -445.39366055 energy(sigma->0) = -445.43974204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8085856E-02 (-0.4271701E-02)
number of electron 326.0000006 magnetization
augmentation part 9.2333578 magnetization
Broyden mixing:
rms(total) = 0.57506E-01 rms(broyden)= 0.56454E-01
rms(prec ) = 0.64898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.6136 2.6136 1.1977 0.9157 0.9157 0.7040 0.7040 0.6217 0.4465 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38976.36487132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48247275
PAW double counting = 34990.30439114 -34320.91538624
entropy T*S EENTRO = -0.07222008
eigenvalues EBANDS = -2606.85820688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47086864 eV
energy without entropy = -445.39864857 energy(sigma->0) = -445.44679529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9664191E-03 (-0.5630524E-03)
number of electron 326.0000007 magnetization
augmentation part 9.2432032 magnetization
Broyden mixing:
rms(total) = 0.17722E-01 rms(broyden)= 0.17692E-01
rms(prec ) = 0.21078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.7752 2.3147 1.6849 0.9940 0.9940 0.9136 0.6449 0.6449 0.5944 0.4312
0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38976.38876272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51455149
PAW double counting = 34960.84858154 -34291.45415454
entropy T*S EENTRO = -0.07352416
eigenvalues EBANDS = -2606.87147867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47183506 eV
energy without entropy = -445.39831090 energy(sigma->0) = -445.44732701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2545345E-02 (-0.1826281E-03)
number of electron 326.0000007 magnetization
augmentation part 9.2345152 magnetization
Broyden mixing:
rms(total) = 0.38894E-01 rms(broyden)= 0.38851E-01
rms(prec ) = 0.45039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.9338 2.2916 2.2916 0.9488 0.9488 0.7661 0.7661 0.8175 0.6643 0.6643
0.4417 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38976.50957521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55654010
PAW double counting = 34963.89186184 -34294.50169090
entropy T*S EENTRO = -0.07277415
eigenvalues EBANDS = -2606.79169408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47438041 eV
energy without entropy = -445.40160625 energy(sigma->0) = -445.45012236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2176816E-02 (-0.5693536E-03)
number of electron 326.0000007 magnetization
augmentation part 9.2505725 magnetization
Broyden mixing:
rms(total) = 0.22088E-01 rms(broyden)= 0.21658E-01
rms(prec ) = 0.25796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
3.1306 2.4188 2.0912 1.1946 0.9004 0.9004 0.8451 0.8451 0.6879 0.6879
0.6927 0.4411 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38976.36443488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.56111795
PAW double counting = 34950.97808690 -34281.58887642
entropy T*S EENTRO = -0.07433817
eigenvalues EBANDS = -2606.94106459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47655722 eV
energy without entropy = -445.40221905 energy(sigma->0) = -445.45177783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1749053E-02 (-0.7207778E-04)
number of electron 326.0000007 magnetization
augmentation part 9.2496695 magnetization
Broyden mixing:
rms(total) = 0.13990E-01 rms(broyden)= 0.13988E-01
rms(prec ) = 0.16616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
3.2650 2.4075 2.4075 1.2113 1.2113 0.9545 0.9545 0.7228 0.7228 0.8052
0.6542 0.6542 0.4416 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.88125134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54985163
PAW double counting = 34934.21645262 -34264.82521676
entropy T*S EENTRO = -0.07435846
eigenvalues EBANDS = -2607.41673595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47830628 eV
energy without entropy = -445.40394781 energy(sigma->0) = -445.45352012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1883659E-02 (-0.9410093E-04)
number of electron 326.0000007 magnetization
augmentation part 9.2454520 magnetization
Broyden mixing:
rms(total) = 0.52680E-02 rms(broyden)= 0.50758E-02
rms(prec ) = 0.59792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
4.0466 2.4898 2.1258 2.1258 0.9553 0.9553 1.0238 1.0238 0.7567 0.7567
0.6869 0.6869 0.6652 0.4412 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.58016005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55124529
PAW double counting = 34940.90147314 -34271.51341633
entropy T*S EENTRO = -0.07374690
eigenvalues EBANDS = -2607.71853706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48018994 eV
energy without entropy = -445.40644303 energy(sigma->0) = -445.45560763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1361126E-02 (-0.2020795E-04)
number of electron 326.0000007 magnetization
augmentation part 9.2453541 magnetization
Broyden mixing:
rms(total) = 0.46337E-02 rms(broyden)= 0.46256E-02
rms(prec ) = 0.52959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.2060 3.2813 2.3816 2.0951 1.0961 1.0961 0.9644 0.9644 0.9996 0.7569
0.7569 0.7033 0.7033 0.6814 0.4413 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.33122113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54865818
PAW double counting = 34940.55068724 -34271.16070463
entropy T*S EENTRO = -0.07369920
eigenvalues EBANDS = -2607.96822352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48155106 eV
energy without entropy = -445.40785187 energy(sigma->0) = -445.45698466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7429684E-03 (-0.1644093E-04)
number of electron 326.0000007 magnetization
augmentation part 9.2459392 magnetization
Broyden mixing:
rms(total) = 0.15338E-02 rms(broyden)= 0.15127E-02
rms(prec ) = 0.17787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
5.3823 3.0567 2.4169 2.0986 1.0420 1.0420 1.0358 1.0358 0.9201 0.9201
0.3102 0.7573 0.7573 0.4413 0.6873 0.6873 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.26933528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55130114
PAW double counting = 34951.97258004 -34282.58356011
entropy T*S EENTRO = -0.07368575
eigenvalues EBANDS = -2608.03254606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48229403 eV
energy without entropy = -445.40860828 energy(sigma->0) = -445.45773211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1922098E-03 (-0.4755064E-05)
number of electron 326.0000007 magnetization
augmentation part 9.2464584 magnetization
Broyden mixing:
rms(total) = 0.31755E-02 rms(broyden)= 0.31643E-02
rms(prec ) = 0.35823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
5.8971 3.2165 2.4245 1.6860 1.6860 1.0255 1.0255 0.8903 0.8903 0.9350
0.9350 0.3102 0.7364 0.7364 0.4413 0.7245 0.6797 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.23676976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55163472
PAW double counting = 34951.37510558 -34281.98570428
entropy T*S EENTRO = -0.07383582
eigenvalues EBANDS = -2608.06586867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48248624 eV
energy without entropy = -445.40865042 energy(sigma->0) = -445.45787430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1150404E-03 (-0.1823006E-05)
number of electron 326.0000007 magnetization
augmentation part 9.2465380 magnetization
Broyden mixing:
rms(total) = 0.32582E-02 rms(broyden)= 0.32572E-02
rms(prec ) = 0.37204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
6.3970 3.0140 2.1972 2.1972 1.2548 1.1995 1.1995 1.0023 1.0023 0.9566
0.9566 0.3102 0.7512 0.7512 0.4413 0.7562 0.7562 0.6794 0.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.21893387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55129152
PAW double counting = 34951.27918630 -34281.89039411
entropy T*S EENTRO = -0.07393549
eigenvalues EBANDS = -2608.08276762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48260128 eV
energy without entropy = -445.40866579 energy(sigma->0) = -445.45795612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6597849E-04 (-0.2600970E-05)
number of electron 326.0000007 magnetization
augmentation part 9.2456475 magnetization
Broyden mixing:
rms(total) = 0.61698E-03 rms(broyden)= 0.55745E-03
rms(prec ) = 0.68785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
6.9598 3.1478 2.4059 2.4059 1.6700 1.0714 1.0714 1.1680 1.1680 0.9792
0.9792 0.3102 0.7529 0.7529 0.4413 0.8223 0.8223 0.7076 0.7076 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.17449599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55008108
PAW double counting = 34949.12622669 -34279.73699104
entropy T*S EENTRO = -0.07390272
eigenvalues EBANDS = -2608.12653727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48266726 eV
energy without entropy = -445.40876454 energy(sigma->0) = -445.45803302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.9251531E-04 (-0.1186686E-05)
number of electron 326.0000007 magnetization
augmentation part 9.2458220 magnetization
Broyden mixing:
rms(total) = 0.56317E-03 rms(broyden)= 0.56112E-03
rms(prec ) = 0.63832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
7.2608 3.2570 2.6011 2.1921 2.1921 1.0719 1.0719 1.1397 1.1397 1.0169
1.0169 0.3102 0.7498 0.7498 0.8715 0.8715 0.4413 0.7988 0.6909 0.6909
0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.14212406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54882261
PAW double counting = 34948.70360427 -34279.31394544
entropy T*S EENTRO = -0.07387061
eigenvalues EBANDS = -2608.15819853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48275977 eV
energy without entropy = -445.40888917 energy(sigma->0) = -445.45813624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2935029E-04 (-0.2729828E-06)
number of electron 326.0000007 magnetization
augmentation part 9.2459352 magnetization
Broyden mixing:
rms(total) = 0.29217E-03 rms(broyden)= 0.29146E-03
rms(prec ) = 0.32088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
7.4396 3.1764 2.8197 2.4212 1.8767 1.2697 1.2697 1.0927 1.0927 0.3102
1.0060 1.0060 0.4413 0.9120 0.9120 0.7538 0.7538 0.8319 0.8319 0.6926
0.6926 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.14920116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54984016
PAW double counting = 34949.14265265 -34279.75315408
entropy T*S EENTRO = -0.07386241
eigenvalues EBANDS = -2608.15201627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48278912 eV
energy without entropy = -445.40892671 energy(sigma->0) = -445.45816832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1456189E-04 (-0.1310801E-06)
number of electron 326.0000007 magnetization
augmentation part 9.2459754 magnetization
Broyden mixing:
rms(total) = 0.25353E-03 rms(broyden)= 0.25164E-03
rms(prec ) = 0.29358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
7.5271 3.2807 3.0644 2.4502 1.7186 1.7186 1.1664 1.1664 1.1666 1.1666
1.0458 1.0458 0.9576 0.9576 0.3102 0.7511 0.7511 0.4413 0.8232 0.8232
0.6937 0.6937 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.15181692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55028569
PAW double counting = 34949.22062388 -34279.83123368
entropy T*S EENTRO = -0.07387233
eigenvalues EBANDS = -2608.14974231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48280369 eV
energy without entropy = -445.40893135 energy(sigma->0) = -445.45817957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1611920E-04 (-0.1305461E-06)
number of electron 326.0000007 magnetization
augmentation part 9.2458595 magnetization
Broyden mixing:
rms(total) = 0.15504E-03 rms(broyden)= 0.15351E-03
rms(prec ) = 0.17557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
7.7011 3.9668 3.0154 2.4542 1.9701 1.9701 1.1476 1.1476 1.1659 1.1659
0.9957 0.9957 1.0533 0.9245 0.9245 0.3102 0.7503 0.7503 0.4413 0.8220
0.8220 0.6974 0.6974 0.6665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.14079047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55016779
PAW double counting = 34949.15097070 -34279.76164460
entropy T*S EENTRO = -0.07387045
eigenvalues EBANDS = -2608.16060478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48281981 eV
energy without entropy = -445.40894936 energy(sigma->0) = -445.45819632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6500242E-05 (-0.4299324E-07)
number of electron 326.0000007 magnetization
augmentation part 9.2458595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24295.07107778
-Hartree energ DENC = -38975.13722617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55024632
PAW double counting = 34949.11695170 -34279.72769026
entropy T*S EENTRO = -0.07387084
eigenvalues EBANDS = -2608.16418904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48282631 eV
energy without entropy = -445.40895547 energy(sigma->0) = -445.45820269
--------------------------------------------------------------------------------------------------------
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 -89.9248 2 -89.9284 3 -89.9185 4 -89.9132 5 -90.0385
6 -90.0391 7 -89.8062 8 -90.2712 9 -89.7886 10 -90.2630
11 -89.6928 12 -89.8933 13 -89.9369 14 -89.9284 15 -90.0234
16 -90.2371 17 -90.2379 18 -89.9066 19 -90.2539 20 -89.9705
21 -90.2704 22 -89.9252 23 -89.9266 24 -89.9257 25 -89.8993
26 -90.0029 27 -90.1758 28 -89.8083 29 -90.2706 30 -89.8407
31 -90.2687 32 -89.8903 33 -89.9452 34 -89.9049 35 -89.9765
36 -90.2232 37 -90.3378 38 -89.9047 39 -90.2548 40 -89.9720
41 -90.2659 42 -90.1118 43 -76.2934 44 -76.8550 45 -77.0402
46 -77.0411 47 -76.8249 48 -76.4061 49 -77.0440 50 -77.0502
51 -76.3838 52 -76.8997 53 -77.0367 54 -77.0436 55 -76.8324
56 -76.6109 57 -77.0452 58 -77.0376 59 -40.0398 60 -40.3546
61 -40.3799 62 -39.9332 63 -40.2052 64 -40.3770 65 -40.3528
66 -39.9563 67 -40.0535 68 -40.3629 69 -40.3781 70 -39.8998
71 -40.3784 72 -40.3457 73 -36.8010 74 -68.1124 75 -80.2763
76 -79.4900 77 -80.3305 78 -79.6090 79 -77.5641 80 -79.6678
E-fermi : -0.9502 XC(G=0): -5.5272 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7391 2.00000
2 -24.4318 2.00000
3 -24.2204 2.00000
4 -23.5794 2.00000
5 -23.1833 2.00000
6 -21.7811 2.00000
7 -21.7377 2.00000
8 -21.7094 2.00000
9 -21.4805 2.00000
10 -21.2536 2.00000
11 -21.2517 2.00000
12 -21.2496 2.00000
13 -21.2437 2.00000
14 -21.1300 2.00000
15 -21.0590 2.00000
16 -20.8145 2.00000
17 -20.7543 2.00000
18 -20.7536 2.00000
19 -20.6495 2.00000
20 -20.6025 2.00000
21 -20.4959 2.00000
22 -20.3163 2.00000
23 -15.1110 2.00000
24 -12.4343 2.00000
25 -11.7478 2.00000
26 -11.4347 2.00000
27 -11.3631 2.00000
28 -11.0533 2.00000
29 -10.9459 2.00000
30 -10.8112 2.00000
31 -10.6663 2.00000
32 -10.5142 2.00000
33 -10.4793 2.00000
34 -10.3924 2.00000
35 -10.3529 2.00000
36 -10.3078 2.00000
37 -10.1887 2.00000
38 -10.1314 2.00000
39 -10.1258 2.00000
40 -10.0664 2.00000
41 -9.7741 2.00000
42 -9.7258 2.00000
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44 -9.6493 2.00000
45 -9.5545 2.00000
46 -9.4696 2.00000
47 -9.3059 2.00000
48 -9.2322 2.00000
49 -9.1155 2.00000
50 -8.9088 2.00000
51 -8.9016 2.00000
52 -8.7512 2.00000
53 -8.6973 2.00000
54 -8.5626 2.00000
55 -8.3766 2.00000
56 -8.1586 2.00000
57 -7.9377 2.00000
58 -7.9005 2.00000
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60 -7.7831 2.00000
61 -7.7156 2.00000
62 -7.6679 2.00000
63 -7.5782 2.00000
64 -7.3273 2.00000
65 -7.1972 2.00000
66 -7.0973 2.00000
67 -7.0494 2.00000
68 -6.9806 2.00000
69 -6.9284 2.00000
70 -6.9176 2.00000
71 -6.8416 2.00000
72 -6.7069 2.00000
73 -6.6547 2.00000
74 -6.6106 2.00000
75 -6.4746 2.00000
76 -6.3857 2.00000
77 -6.3331 2.00000
78 -6.3148 2.00000
79 -6.1829 2.00000
80 -5.9169 2.00000
81 -5.8961 2.00000
82 -5.8516 2.00000
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84 -5.7673 2.00000
85 -5.7328 2.00000
86 -5.6413 2.00000
87 -5.5769 2.00000
88 -5.5557 2.00000
89 -5.4587 2.00000
90 -5.2364 2.00000
91 -5.2314 2.00000
92 -5.1632 2.00000
93 -5.1275 2.00000
94 -5.0743 2.00000
95 -5.0655 2.00000
96 -5.0615 2.00000
97 -4.9898 2.00000
98 -4.9304 2.00000
99 -4.8483 2.00000
100 -4.8050 2.00000
101 -4.7811 2.00000
102 -4.7677 2.00000
103 -4.7332 2.00000
104 -4.7019 2.00000
105 -4.6789 2.00000
106 -4.6708 2.00000
107 -4.6107 2.00000
108 -4.5779 2.00000
109 -4.5230 2.00000
110 -4.5020 2.00000
111 -4.4548 2.00000
112 -4.3943 2.00000
113 -4.3032 2.00000
114 -4.2729 2.00000
115 -4.2510 2.00000
116 -4.2098 2.00000
117 -4.1783 2.00000
118 -4.1693 2.00000
119 -4.1100 2.00000
120 -4.0476 2.00000
121 -3.9731 2.00000
122 -3.9290 2.00000
123 -3.8524 2.00000
124 -3.8171 2.00000
125 -3.7559 2.00000
126 -3.7414 2.00000
127 -3.7099 2.00000
128 -3.6545 2.00000
129 -3.5808 2.00000
130 -3.5634 2.00000
131 -3.5402 2.00000
132 -3.5294 2.00000
133 -3.4886 2.00000
134 -3.3972 2.00000
135 -3.2588 2.00000
136 -3.2208 2.00000
137 -2.9310 2.00000
138 -2.7030 2.00000
139 -2.6804 2.00000
140 -2.6184 2.00000
141 -2.4990 2.00000
142 -2.4280 2.00000
143 -2.4066 2.00000
144 -2.3683 2.00000
145 -2.3658 2.00000
146 -2.3169 2.00000
147 -2.3048 2.00000
148 -2.2855 2.00000
149 -2.2585 2.00000
150 -2.1819 2.00000
151 -2.1167 2.00000
152 -2.0358 2.00000
153 -2.0223 2.00000
154 -1.9441 2.00000
155 -1.8968 2.00000
156 -1.8161 2.00000
157 -1.7869 2.00000
158 -1.7354 2.00000
159 -1.6652 2.00001
160 -1.5135 2.00050
161 -1.1083 1.97502
162 -0.9929 1.35210
163 -0.9633 1.11064
164 -0.6585 -0.05889
165 0.2377 -0.00000
166 0.5547 -0.00000
167 0.5664 -0.00000
168 0.6250 -0.00000
169 0.6288 -0.00000
170 0.6412 -0.00000
171 0.8060 -0.00000
172 0.8554 -0.00000
173 0.8943 -0.00000
174 0.9119 -0.00000
175 1.0228 -0.00000
176 1.1006 -0.00000
177 1.1668 -0.00000
178 1.2926 -0.00000
179 1.5303 -0.00000
180 1.5538 -0.00000
181 1.6409 -0.00000
182 1.6539 -0.00000
183 1.9839 -0.00000
184 1.9972 -0.00000
185 2.0626 -0.00000
186 2.1413 -0.00000
187 2.1715 -0.00000
188 2.2322 -0.00000
189 2.3212 -0.00000
190 2.3572 -0.00000
191 2.3946 -0.00000
192 2.4109 -0.00000
193 2.4475 -0.00000
194 2.4811 -0.00000
195 2.5529 -0.00000
196 2.7028 -0.00000
197 2.7323 -0.00000
198 2.7887 -0.00000
199 2.9288 -0.00000
200 2.9897 -0.00000
201 3.0893 -0.00000
202 3.1035 -0.00000
203 3.1192 -0.00000
204 3.1558 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7378 2.00000
2 -24.4312 2.00000
3 -24.2207 2.00000
4 -23.5795 2.00000
5 -23.1820 2.00000
6 -21.6252 2.00000
7 -21.6222 2.00000
8 -21.5916 2.00000
9 -21.5892 2.00000
10 -21.5488 2.00000
11 -21.5090 2.00000
12 -21.4797 2.00000
13 -20.9345 2.00000
14 -20.9322 2.00000
15 -20.8955 2.00000
16 -20.8924 2.00000
17 -20.7524 2.00000
18 -20.6881 2.00000
19 -20.6715 2.00000
20 -20.6397 2.00000
21 -20.5865 2.00000
22 -20.3169 2.00000
23 -15.1100 2.00000
24 -11.9052 2.00000
25 -11.9011 2.00000
26 -11.2860 2.00000
27 -11.2528 2.00000
28 -11.0315 2.00000
29 -11.0192 2.00000
30 -10.9043 2.00000
31 -10.8941 2.00000
32 -10.7930 2.00000
33 -10.7138 2.00000
34 -10.6049 2.00000
35 -10.5621 2.00000
36 -10.3879 2.00000
37 -10.3731 2.00000
38 -10.3505 2.00000
39 -10.3391 2.00000
40 -9.8218 2.00000
41 -9.7738 2.00000
42 -9.6688 2.00000
43 -9.6568 2.00000
44 -9.6003 2.00000
45 -9.5402 2.00000
46 -9.4694 2.00000
47 -9.4627 2.00000
48 -9.4038 2.00000
49 -9.2881 2.00000
50 -8.7558 2.00000
51 -8.7086 2.00000
52 -8.6170 2.00000
53 -8.5424 2.00000
54 -8.5243 2.00000
55 -8.4423 2.00000
56 -8.2911 2.00000
57 -8.1171 2.00000
58 -7.7611 2.00000
59 -7.6920 2.00000
60 -7.6117 2.00000
61 -7.6010 2.00000
62 -7.5147 2.00000
63 -7.4699 2.00000
64 -7.3116 2.00000
65 -7.1128 2.00000
66 -6.9376 2.00000
67 -6.8823 2.00000
68 -6.7866 2.00000
69 -6.7358 2.00000
70 -6.6547 2.00000
71 -6.5418 2.00000
72 -6.4847 2.00000
73 -6.4228 2.00000
74 -6.2832 2.00000
75 -6.1125 2.00000
76 -6.0756 2.00000
77 -6.0147 2.00000
78 -5.9966 2.00000
79 -5.8903 2.00000
80 -5.8580 2.00000
81 -5.7789 2.00000
82 -5.7515 2.00000
83 -5.6476 2.00000
84 -5.5421 2.00000
85 -5.5324 2.00000
86 -5.4848 2.00000
87 -5.4552 2.00000
88 -5.4393 2.00000
89 -5.4312 2.00000
90 -5.3683 2.00000
91 -5.3001 2.00000
92 -5.2632 2.00000
93 -5.2436 2.00000
94 -5.2324 2.00000
95 -5.1446 2.00000
96 -5.0900 2.00000
97 -5.0622 2.00000
98 -5.0432 2.00000
99 -5.0015 2.00000
100 -4.9655 2.00000
101 -4.9367 2.00000
102 -4.8491 2.00000
103 -4.8305 2.00000
104 -4.7366 2.00000
105 -4.7163 2.00000
106 -4.6581 2.00000
107 -4.6113 2.00000
108 -4.5714 2.00000
109 -4.5679 2.00000
110 -4.5392 2.00000
111 -4.4801 2.00000
112 -4.3999 2.00000
113 -4.3825 2.00000
114 -4.3632 2.00000
115 -4.3093 2.00000
116 -4.2668 2.00000
117 -4.2473 2.00000
118 -4.1901 2.00000
119 -4.1702 2.00000
120 -4.0845 2.00000
121 -4.0290 2.00000
122 -4.0098 2.00000
123 -3.9948 2.00000
124 -3.9489 2.00000
125 -3.9059 2.00000
126 -3.8619 2.00000
127 -3.8246 2.00000
128 -3.8041 2.00000
129 -3.6951 2.00000
130 -3.6698 2.00000
131 -3.5814 2.00000
132 -3.4160 2.00000
133 -3.3981 2.00000
134 -3.3866 2.00000
135 -3.3398 2.00000
136 -3.2999 2.00000
137 -3.2931 2.00000
138 -3.1709 2.00000
139 -3.1400 2.00000
140 -3.0992 2.00000
141 -3.0574 2.00000
142 -2.9943 2.00000
143 -2.9739 2.00000
144 -2.8990 2.00000
145 -2.6726 2.00000
146 -2.5996 2.00000
147 -2.4104 2.00000
148 -2.4026 2.00000
149 -2.2975 2.00000
150 -2.2758 2.00000
151 -2.2354 2.00000
152 -2.2073 2.00000
153 -2.1199 2.00000
154 -2.1075 2.00000
155 -2.0368 2.00000
156 -1.9532 2.00000
157 -1.9292 2.00000
158 -1.8777 2.00000
159 -1.8469 2.00000
160 -1.7905 2.00000
161 -1.7491 2.00000
162 -1.7446 2.00000
163 -1.6989 2.00000
164 -0.9673 1.14435
165 0.3143 -0.00000
166 0.3335 -0.00000
167 0.7679 -0.00000
168 0.7806 -0.00000
169 1.4495 -0.00000
170 1.4976 -0.00000
171 1.5391 -0.00000
172 1.5545 -0.00000
173 1.5801 -0.00000
174 1.5959 -0.00000
175 1.6996 -0.00000
176 1.7219 -0.00000
177 1.8788 -0.00000
178 1.9080 -0.00000
179 2.1272 -0.00000
180 2.1500 -0.00000
181 2.1656 -0.00000
182 2.1948 -0.00000
183 2.2799 -0.00000
184 2.2939 -0.00000
185 2.3027 -0.00000
186 2.3291 -0.00000
187 2.3396 -0.00000
188 2.3910 -0.00000
189 2.5047 -0.00000
190 2.5374 -0.00000
191 2.5713 -0.00000
192 2.5996 -0.00000
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195 3.2307 -0.00000
196 3.2454 -0.00000
197 3.3235 -0.00000
198 3.3673 -0.00000
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200 3.4196 -0.00000
201 3.4546 -0.00000
202 3.4729 -0.00000
203 3.5472 -0.00000
204 3.5771 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7386 2.00000
2 -24.4315 2.00000
3 -24.2200 2.00000
4 -23.5788 2.00000
5 -23.1828 2.00000
6 -21.7642 2.00000
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11 -21.2518 2.00000
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120 -3.9894 2.00000
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128 -3.5146 2.00000
129 -3.5138 2.00000
130 -3.4900 2.00000
131 -3.4528 2.00000
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135 -3.1890 2.00000
136 -3.0398 2.00000
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138 -2.9511 2.00000
139 -2.9030 2.00000
140 -2.8261 2.00000
141 -2.7612 2.00000
142 -2.7579 2.00000
143 -2.6933 2.00000
144 -2.6656 2.00000
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soft charge-density along one line, spin component 1
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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 30485.92979-36192.32054 30001.39610 46.19149 74.06977 -33.82997
Hartree 34873.00094-29788.99236 33891.12375 3.95188 84.37044 -1.56421
E(xc) -1328.70872 -1330.31674 -1328.09594 0.24575 -0.07024 -0.30035
Local -69617.03249 61712.15499-68110.99985 -48.07287 -165.03877 25.24549
n-local 889.16051 908.68673 909.09059 -0.83019 0.12941 3.66593
augment -22.21481 -20.71978 -24.33707 -0.30960 0.19384 1.12285
Kinetic 4571.94251 4547.64848 4505.13754 -3.65630 5.56301 5.78705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3656214 -19.3025822 -12.1282217 -2.4798434 -0.7825398 0.1267861
in kB -2.5637863 -14.7038808 -9.2387601 -1.8890386 -0.5961053 0.0965803
external PRESSURE = -8.8354757 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.886E+02 0.311E+02 -.453E+02 0.897E+02 -.355E+02 0.509E+01 -.108E+01 0.443E+01 0.132E-03 0.109E-03 0.149E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.816E+00 -.468E+01 0.110E-04 -.143E-04 -.306E-06
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.870E+00 0.471E+01 0.895E-05 -.123E-03 -.155E-04
0.394E+02 -.858E+02 -.279E+02 -.444E+02 0.868E+02 0.322E+02 0.493E+01 -.102E+01 -.431E+01 -.129E-03 0.143E-03 0.159E-03
0.905E+01 -.111E+03 0.193E+02 -.899E+01 0.118E+03 -.283E+02 0.135E-01 -.561E+01 0.698E+01 0.120E-03 0.335E-03 -.246E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.215E-04 -.119E-03 0.629E-06
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 -.246E-04 -.142E-04 0.278E-04
-.235E+02 -.124E+03 0.226E+02 0.283E+02 0.131E+03 -.228E+02 -.476E+01 -.634E+01 0.100E+00 -.125E-03 0.606E-04 0.665E-04
0.384E+02 -.859E+02 0.298E+02 -.437E+02 0.870E+02 -.341E+02 0.526E+01 -.106E+01 0.428E+01 0.129E-03 0.123E-03 0.154E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.831E+00 -.470E+01 0.595E-05 -.204E-04 -.474E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 -.133E-04 -.123E-03 -.225E-05
0.315E+02 -.850E+02 -.311E+02 -.361E+02 0.859E+02 0.354E+02 0.472E+01 -.912E+00 -.431E+01 -.165E-03 0.130E-03 0.169E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.131E-04 -.124E-03 0.827E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.466E+01 -.291E-04 -.150E-04 0.257E-04
0.107E+01 -.674E+02 0.956E+01 -.987E+00 0.645E+02 -.102E+02 -.142E+00 0.478E+01 0.898E+00 0.213E-04 -.415E-03 -.105E-04
0.778E+01 -.604E+03 -.510E+02 -.117E+02 0.619E+03 0.485E+02 0.354E+01 -.136E+02 0.372E+01 0.380E-03 -.151E-03 0.152E-03
-.206E+03 -.826E+03 -.608E+02 0.251E+03 0.841E+03 0.547E+02 -.449E+02 -.150E+02 0.608E+01 -.161E-02 0.863E-03 -.127E-02
0.137E+03 -.878E+03 0.353E+03 -.152E+03 0.901E+03 -.392E+03 0.141E+02 -.226E+02 0.381E+02 0.981E-03 0.285E-03 0.208E-02
0.517E+02 -.807E+03 -.325E+03 -.638E+02 0.822E+03 0.369E+03 0.120E+02 -.144E+02 -.436E+02 -.506E-03 0.669E-03 -.266E-02
0.192E+03 -.778E+03 -.354E+02 -.214E+03 0.790E+03 0.435E+02 0.229E+02 -.122E+02 -.813E+01 0.184E-02 0.128E-02 0.466E-03
0.145E+02 -.806E+03 -.312E+02 -.160E+02 0.845E+03 0.378E+02 0.162E+01 -.408E+02 -.692E+01 0.204E-04 -.167E-02 -.159E-03
-.262E+03 -.677E+03 0.245E+03 0.297E+03 0.684E+03 -.263E+03 -.333E+02 -.790E+01 0.169E+02 -.777E-03 0.155E-02 0.329E-02
-----------------------------------------------------------------------------------------------
-.806E+02 0.760E+02 0.342E+02 -.284E-12 0.568E-12 0.568E-13 0.806E+02 -.760E+02 -.341E+02 -.181E-04 0.155E-01 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51062 7.80338 0.67409 0.002521 0.004557 0.016506
6.51630 9.76073 4.81380 -0.002502 0.005373 0.002468
0.76279 7.79481 2.08406 0.002937 -0.002447 -0.006346
0.76504 9.71677 3.44185 -0.000121 0.011166 -0.000300
6.59542 13.76098 4.77196 0.029720 -0.115940 -0.170041
0.78911 13.61988 3.29609 0.001690 -0.039238 0.084519
6.48780 11.63209 0.72405 0.019394 0.014613 0.000366
6.48307 5.82978 4.79307 0.001607 -0.005742 -0.004686
0.76059 11.61694 2.07882 0.005510 0.009932 0.002041
0.73360 5.80943 3.39838 -0.000193 -0.006302 -0.001020
2.67079 16.58603 5.61742 -1.258026 0.420258 1.045099
6.51680 7.81111 6.12452 -0.001540 -0.003407 0.007587
6.50983 9.74825 10.17515 -0.018731 0.001033 0.005875
0.76579 7.84707 7.53201 0.001474 0.005136 -0.021083
0.77284 9.84142 8.81327 0.006980 -0.003563 0.007613
6.53715 13.62055 10.30531 -0.011061 -0.015377 -0.058617
0.80194 13.76241 8.88720 -0.000131 -0.059914 0.051225
6.52665 11.76472 6.06876 -0.017274 -0.002756 -0.008137
6.48283 5.81036 10.21387 0.005480 -0.003846 -0.002506
0.77827 11.82062 7.47999 -0.003380 0.028700 -0.007491
0.73722 5.84237 8.83139 -0.001986 -0.007030 0.003306
2.68011 7.80449 0.67602 0.001305 0.004239 0.015557
2.68561 9.74115 4.80514 0.000228 0.011852 -0.013691
4.59618 7.81061 2.08490 -0.000479 0.004300 -0.017265
4.60432 9.73606 3.44404 0.003440 0.007453 0.011590
2.67315 13.67911 4.73183 -0.019861 -0.276398 -0.296888
4.64471 13.77313 3.40724 0.062789 -0.238803 0.021731
2.71912 11.62506 0.75082 -0.012759 0.014115 0.011517
2.64770 5.81908 4.79178 0.000858 -0.001078 -0.002203
4.61636 11.70540 2.17957 -0.013050 -0.008043 0.019057
4.56563 5.82445 3.40155 0.006385 -0.010629 0.003639
2.67505 7.79771 6.12141 0.001991 0.000933 0.011807
2.69565 9.75231 10.18257 0.000401 -0.001682 0.000624
4.59466 7.82265 7.51601 0.003805 -0.001862 -0.008252
4.60182 9.80198 8.79772 -0.003695 0.018315 0.009150
2.71851 13.60687 10.33748 -0.025910 -0.010552 -0.065639
4.60567 13.72305 8.86614 0.037068 -0.064676 0.075030
2.69330 11.72801 6.07257 0.031195 -0.007839 -0.007271
2.65288 5.81154 10.21606 0.011113 -0.010523 -0.005373
4.61018 11.78066 7.48037 0.003919 -0.003731 0.019298
4.56733 5.82947 8.82797 0.001621 -0.007193 0.001991
4.53262 16.79111 8.02721 0.364191 -0.139395 0.307152
2.41983 14.90725 5.76288 0.545341 0.525900 -0.156772
0.86740 14.93437 2.25614 0.006254 0.010260 -0.019413
2.56625 4.51121 5.85394 -0.000413 -0.001866 0.000544
0.64834 4.49825 2.34032 0.000492 -0.000032 -0.001901
2.78691 14.93497 0.50655 0.016773 0.018050 0.023298
0.83870 15.29961 8.43796 -0.012535 -1.380025 2.102351
2.56685 4.50733 0.44469 -0.001170 -0.000264 0.001763
0.65254 4.56309 7.73575 -0.000027 0.007508 -0.004525
6.70848 14.96577 5.86415 -0.088118 0.020769 0.124187
4.73929 14.97360 2.24906 -0.037877 0.132644 0.067722
6.39560 4.52559 5.85953 0.001803 0.000299 -0.001501
4.48353 4.51585 2.33990 0.002069 0.002824 0.000422
6.60589 14.95144 0.47195 -0.023586 0.015644 0.032780
4.56531 15.12573 8.05067 -0.035217 0.106054 -0.067520
6.39813 4.50636 0.44273 0.000620 0.003236 0.000694
4.48144 4.54336 7.74067 0.000183 -0.000022 -0.003818
0.10112 15.05616 1.60855 0.003320 0.003735 0.009441
7.15533 4.44258 6.51193 0.002036 -0.000289 0.000044
1.40664 4.40840 1.68856 0.003323 -0.002643 0.000236
2.01939 15.05036 1.16125 -0.007344 0.002041 0.001372
0.83870 15.87008 7.68399 0.074216 1.350258 -2.031585
7.15646 4.41394 1.09441 0.003409 -0.003850 -0.000816
1.41480 4.46474 7.08776 0.002064 -0.002769 0.002119
7.31446 15.74067 5.82463 0.101794 0.132616 -0.041527
3.95133 15.09288 1.62875 -0.027173 0.002039 -0.018927
3.32423 4.42657 6.50764 0.005382 -0.001413 -0.000569
5.24213 4.42332 1.68870 0.001786 -0.002099 -0.001334
5.84886 15.05332 1.14680 0.034212 0.006669 -0.031627
3.32552 4.41809 1.09634 0.000342 -0.000237 -0.000087
5.24234 4.45375 7.08989 0.002447 -0.004823 0.000641
3.38364 19.02328 7.00199 -0.062275 1.893517 0.299501
3.49026 17.40868 6.86981 -0.336422 0.640473 1.172319
6.04984 17.24731 7.82549 -0.098262 0.000747 -0.050449
2.11662 17.28402 4.31258 -1.427809 0.433707 -1.203571
4.13538 17.22591 9.51322 -0.068315 0.021161 -0.002177
1.08158 16.78527 6.36872 0.052554 -0.035950 0.024506
3.34787 20.05916 7.18272 0.060830 -2.115927 -0.352165
4.14413 16.67061 4.91074 2.088371 -1.291947 -0.911593
-----------------------------------------------------------------------------------
total drift: 0.020559 -0.009505 0.082814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4828263056 eV
energy without entropy= -445.4089554663 energy(sigma->0) = -445.45820269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.921 0.175 1.800
6 0.713 0.922 0.152 1.787
7 0.726 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.607 0.944 0.512 2.062
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.702
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.707 0.904 0.189 1.799
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.692
21 0.706 0.914 0.149 1.770
22 0.725 0.924 0.057 1.706
23 0.723 0.932 0.062 1.717
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.708 0.930 0.180 1.818
27 0.713 0.901 0.152 1.766
28 0.726 0.937 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.729 0.922 0.057 1.707
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.154 1.777
37 0.707 0.901 0.176 1.784
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.955 0.483 2.069
43 1.248 2.945 0.007 4.200
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.237 2.994 0.009 4.240
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.953 0.009 4.205
52 1.246 2.944 0.009 4.199
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.150 0.007 0.001 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.115 0.005 0.000 0.121
74 1.014 2.081 0.007 3.102
75 1.474 3.748 0.006 5.229
76 1.473 3.770 0.006 5.250
77 1.474 3.748 0.006 5.228
78 1.471 3.743 0.003 5.217
79 1.473 3.710 0.005 5.188
80 1.478 3.743 0.005 5.227
--------------------------------------------------
tot 61.82 110.44 5.10 177.36
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): 818.916
User time (sec): 817.104
System time (sec): 1.812
Elapsed time (sec): 818.954
Maximum memory used (kb): 1590012.
Average memory used (kb): N/A
Minor page faults: 186133
Major page faults: 0
Voluntary context switches: 9137