./iterations/neb0_image01_iter59_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 21:23:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.35 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 79 1.62
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)
0.847961920 0.306735570 0.063418940
0.848024060 0.385105000 0.444825160
0.097792910 0.306756870 0.193324280
0.097875780 0.383046040 0.318103850
0.853499020 0.540666900 0.435155010
0.102844070 0.537084840 0.308611150
0.850021090 0.458232650 0.064658000
0.844383630 0.228883960 0.441998060
0.098939700 0.458209740 0.193121520
0.094412240 0.228221010 0.314247340
0.344897950 0.656925340 0.521331490
0.847901340 0.307363510 0.564245700
0.849168940 0.383188140 0.939092490
0.098110970 0.307500430 0.693160450
0.098961860 0.385388750 0.812052480
0.850295060 0.536935910 0.948977280
0.098969620 0.540658630 0.822671230
0.849678480 0.463866340 0.563151200
0.844336680 0.228131540 0.942671060
0.098657430 0.464081590 0.693272640
0.094379870 0.228905180 0.814918550
0.347746990 0.306643960 0.063506940
0.348285440 0.384941190 0.444448360
0.597842540 0.306649020 0.193147550
0.598398380 0.382977840 0.317695150
0.355201020 0.538804270 0.432752870
0.605669720 0.536859160 0.307130550
0.348643860 0.457829040 0.065858480
0.344548180 0.228839770 0.441953260
0.600261770 0.458002890 0.191960050
0.594472710 0.228149220 0.314086550
0.348078640 0.307315830 0.564135300
0.348489460 0.383056230 0.939341260
0.597978990 0.307414710 0.693300810
0.598807320 0.385147790 0.812683430
0.347756570 0.536483630 0.950412130
0.597409520 0.538588020 0.824997810
0.348992890 0.463259210 0.563898510
0.344224170 0.228081540 0.942782680
0.599492830 0.463424350 0.692769390
0.594300310 0.228884050 0.815029640
0.603115740 0.657708440 0.741345010
0.361716930 0.592922870 0.517989480
0.111261610 0.589581390 0.213112480
0.333668620 0.177692830 0.541545210
0.083440480 0.176575450 0.216013800
0.360963540 0.588626710 0.046251160
0.111148160 0.596348820 0.742757500
0.333394160 0.176448490 0.041046640
0.083640500 0.177878170 0.714952120
0.842978780 0.595629360 0.517692960
0.613648590 0.588980290 0.210889340
0.833555080 0.177774960 0.541706830
0.583547130 0.176456310 0.215961260
0.861775770 0.589407720 0.044280980
0.592072950 0.593575190 0.743142850
0.833591140 0.176527150 0.041006350
0.583583100 0.177877940 0.715033760
0.011534880 0.593097060 0.152775110
0.932864230 0.174503340 0.601869050
0.182421880 0.173109320 0.155801320
0.261390920 0.593243700 0.106226190
0.014128400 0.621387450 0.740974590
0.932525440 0.173169400 0.101302230
0.182974950 0.174535950 0.654848930
0.939647770 0.621010880 0.517541300
0.512390430 0.592940240 0.151852300
0.432902340 0.174397660 0.601740680
0.682503910 0.173050640 0.155715680
0.761800950 0.593323740 0.104581190
0.432396000 0.173044690 0.101265390
0.682933040 0.174590500 0.654914330
0.457168400 0.724662320 0.640546300
0.467300440 0.683793750 0.634746850
0.806512790 0.672056300 0.720996040
0.391100460 0.680404890 0.388261650
0.562180500 0.680924800 0.875498190
0.139620760 0.670206000 0.535683040
0.425177410 0.793605170 0.664909150
0.579750540 0.796124730 0.562575440
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)
0.84796192 0.30673557 0.06341894
0.84802406 0.38510500 0.44482516
0.09779291 0.30675687 0.19332428
0.09787578 0.38304604 0.31810385
0.85349902 0.54066690 0.43515501
0.10284407 0.53708484 0.30861115
0.85002109 0.45823265 0.06465800
0.84438363 0.22888396 0.44199806
0.09893970 0.45820974 0.19312152
0.09441224 0.22822101 0.31424734
0.34489795 0.65692534 0.52133149
0.84790134 0.30736351 0.56424570
0.84916894 0.38318814 0.93909249
0.09811097 0.30750043 0.69316045
0.09896186 0.38538875 0.81205248
0.85029506 0.53693591 0.94897728
0.09896962 0.54065863 0.82267123
0.84967848 0.46386634 0.56315120
0.84433668 0.22813154 0.94267106
0.09865743 0.46408159 0.69327264
0.09437987 0.22890518 0.81491855
0.34774699 0.30664396 0.06350694
0.34828544 0.38494119 0.44444836
0.59784254 0.30664902 0.19314755
0.59839838 0.38297784 0.31769515
0.35520102 0.53880427 0.43275287
0.60566972 0.53685916 0.30713055
0.34864386 0.45782904 0.06585848
0.34454818 0.22883977 0.44195326
0.60026177 0.45800289 0.19196005
0.59447271 0.22814922 0.31408655
0.34807864 0.30731583 0.56413530
0.34848946 0.38305623 0.93934126
0.59797899 0.30741471 0.69330081
0.59880732 0.38514779 0.81268343
0.34775657 0.53648363 0.95041213
0.59740952 0.53858802 0.82499781
0.34899289 0.46325921 0.56389851
0.34422417 0.22808154 0.94278268
0.59949283 0.46342435 0.69276939
0.59430031 0.22888405 0.81502964
0.60311574 0.65770844 0.74134501
0.36171693 0.59292287 0.51798948
0.11126161 0.58958139 0.21311248
0.33366862 0.17769283 0.54154521
0.08344048 0.17657545 0.21601380
0.36096354 0.58862671 0.04625116
0.11114816 0.59634882 0.74275750
0.33339416 0.17644849 0.04104664
0.08364050 0.17787817 0.71495212
0.84297878 0.59562936 0.51769296
0.61364859 0.58898029 0.21088934
0.83355508 0.17777496 0.54170683
0.58354713 0.17645631 0.21596126
0.86177577 0.58940772 0.04428098
0.59207295 0.59357519 0.74314285
0.83359114 0.17652715 0.04100635
0.58358310 0.17787794 0.71503376
0.01153488 0.59309706 0.15277511
0.93286423 0.17450334 0.60186905
0.18242188 0.17310932 0.15580132
0.26139092 0.59324370 0.10622619
0.01412840 0.62138745 0.74097459
0.93252544 0.17316940 0.10130223
0.18297495 0.17453595 0.65484893
0.93964777 0.62101088 0.51754130
0.51239043 0.59294024 0.15185230
0.43290234 0.17439766 0.60174068
0.68250391 0.17305064 0.15571568
0.76180095 0.59332374 0.10458119
0.43239600 0.17304469 0.10126539
0.68293304 0.17459050 0.65491433
0.45716840 0.72466232 0.64054630
0.46730044 0.68379375 0.63474685
0.80651279 0.67205630 0.72099604
0.39110046 0.68040489 0.38826165
0.56218050 0.68092480 0.87549819
0.13962076 0.67020600 0.53568304
0.42517741 0.79360517 0.66490915
0.57975054 0.79612473 0.56257544
position of ions in cartesian coordinates (Angst):
6.49801699 7.76844639 0.68728754
6.49849317 9.75324625 4.82068591
0.74939685 7.76898584 2.09510549
0.75003189 9.70110062 3.44737413
6.54044834 13.69303804 4.71588798
0.78810439 13.60231807 3.34449927
6.51379661 11.60529174 0.70071556
6.47059620 5.79676095 4.79004790
0.75818482 11.60471152 2.09290812
0.72349044 5.77997094 3.40558013
2.64298748 16.63742255 5.64980490
6.49755276 7.78434973 6.11487735
6.50726650 9.70469947 10.17718948
0.75183417 7.78781739 7.51196002
0.75835463 9.76043256 8.80042386
6.51589607 13.59854624 10.28431352
0.75841410 13.69282860 8.91550201
6.51117116 11.74797170 6.10301597
6.47023641 5.77770501 10.21597137
0.75602175 11.75342316 7.51317585
0.72324238 5.79729837 8.83148421
2.66481996 7.76612626 0.68824122
2.66894616 9.74909757 4.81660243
4.58132717 7.76625441 2.09319022
4.58558663 9.69937337 3.44294494
2.72194094 13.64586470 4.68985537
4.64130763 13.59660246 3.32845362
2.67169276 11.59506983 0.71372547
2.64030716 5.79564178 4.78956239
4.59986597 11.59947279 2.08032097
4.55550382 5.77815278 3.40383760
2.66736143 7.78314217 6.11368092
2.67050958 9.70135869 10.17988546
4.58237280 7.78564643 7.51348114
4.58872037 9.75432996 8.80726163
2.66489337 13.58709171 10.29986336
4.57800889 13.64038791 8.94071577
2.67436742 11.73259540 6.11111477
2.63782424 5.77643870 10.21718103
4.59397351 11.73677777 7.50772200
4.55418271 5.79676323 8.83268812
4.62173623 16.65725549 8.03414862
2.77187301 15.01648319 5.61358667
0.85260884 14.93185620 2.30955536
2.55693600 4.50028415 5.86886624
0.63941274 4.47198516 2.34099771
2.76609970 14.90767778 0.50123585
0.85173946 15.10324949 8.04945614
2.55483279 4.46876975 0.44483311
0.64094552 4.50497811 7.74812201
6.45983069 15.08502830 5.61037321
4.70245051 14.91663262 2.28546261
6.38761593 4.50236419 5.87061776
4.47178001 4.46896780 2.34042832
6.60387390 14.92745780 0.47988449
4.53711422 15.03300398 8.05363228
6.38789226 4.47076191 0.44439648
4.47205565 4.50497228 7.74900677
0.08839294 15.02089476 1.65566359
7.14863188 4.41950649 6.52261138
1.39791711 4.38420126 1.68845941
2.00306476 15.02460859 1.15120084
0.10826734 15.73738284 8.03013429
7.14603570 4.38572286 1.09783861
1.40215534 4.42033238 7.09676812
7.20061483 15.72784575 5.60872963
3.92649910 15.01692311 1.64566286
3.31737392 4.41683002 6.52122020
5.23009571 4.38271512 1.68753131
5.83775686 15.02663570 1.13337355
3.31349379 4.38256443 1.09743936
5.23338418 4.42171392 7.09747687
3.50332717 18.35294285 6.94176680
3.58097000 17.31789727 6.87891665
6.18038816 17.02063227 7.81362154
2.99704194 17.23207033 4.20769245
4.30804539 17.24523767 9.48800151
1.06992785 16.97377120 5.80533638
3.25817701 20.09900326 7.20579333
4.44268636 20.16281414 6.09677631
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 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) : 0.2088205E+04 (-0.1160633E+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 = 21730.57596040
-Hartree energ DENC = -35914.46789997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68882434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341836
eigenvalues EBANDS = -537.68258275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.20507327 eV
energy without entropy = 2088.20165490 energy(sigma->0) = 2088.20393381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229482E+04 (-0.2142050E+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 = 21730.57596040
-Hartree energ DENC = -35914.46789997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68882434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658244
eigenvalues EBANDS = -2767.16817562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27735552 eV
energy without entropy = -141.28393797 energy(sigma->0) = -141.27954967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204731E+03 (-0.3168399E+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 = 21730.57596040
-Hartree energ DENC = -35914.46789997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68882434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00297607
eigenvalues EBANDS = -3087.63171520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.75045361 eV
energy without entropy = -461.74747754 energy(sigma->0) = -461.74946159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1354640E+02 (-0.1331833E+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 = 21730.57596040
-Hartree energ DENC = -35914.46789997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68882434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00380348
eigenvalues EBANDS = -3101.17728767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29685349 eV
energy without entropy = -475.29305001 energy(sigma->0) = -475.29558566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5397491E+00 (-0.5393933E+00)
number of electron 325.9999834 magnetization
augmentation part 12.3755147 magnetization
Broyden mixing:
rms(total) = 0.43501E+01 rms(broyden)= 0.43470E+01
rms(prec ) = 0.45594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -35914.46789997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68882434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00629616
eigenvalues EBANDS = -3101.71454407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83660258 eV
energy without entropy = -475.83030642 energy(sigma->0) = -475.83450386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1701780E+02 (-0.2411481E+02)
number of electron 325.9999836 magnetization
augmentation part 7.8882986 magnetization
Broyden mixing:
rms(total) = 0.41086E+01 rms(broyden)= 0.41067E+01
rms(prec ) = 0.45007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36298.01052197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16517782
PAW double counting = 19956.70769060 -19288.40055089
entropy T*S EENTRO = 0.05165602
eigenvalues EBANDS = -2721.79008725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.81880107 eV
energy without entropy = -458.87045709 energy(sigma->0) = -458.83601975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8895235E+01 (-0.4158226E+01)
number of electron 325.9999870 magnetization
augmentation part 9.4020070 magnetization
Broyden mixing:
rms(total) = 0.19825E+01 rms(broyden)= 0.19801E+01
rms(prec ) = 0.20796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
1.1537 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36339.65019510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53546175
PAW double counting = 23604.25176691 -22933.87081919
entropy T*S EENTRO = -0.02951354
eigenvalues EBANDS = -2671.61810155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.92356611 eV
energy without entropy = -449.89405257 energy(sigma->0) = -449.91372826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4484303E+01 (-0.8258388E+00)
number of electron 325.9999867 magnetization
augmentation part 9.5220674 magnetization
Broyden mixing:
rms(total) = 0.11434E+01 rms(broyden)= 0.11433E+01
rms(prec ) = 0.12448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
0.4308 0.9311 2.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36382.46334270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06941801
PAW double counting = 29037.66792829 -28368.02271059
entropy T*S EENTRO = -0.00982174
eigenvalues EBANDS = -2628.13856922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43926334 eV
energy without entropy = -445.42944160 energy(sigma->0) = -445.43598942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.1205439E+01 (-0.2634627E+01)
number of electron 325.9999857 magnetization
augmentation part 8.8880469 magnetization
Broyden mixing:
rms(total) = 0.10091E+01 rms(broyden)= 0.10013E+01
rms(prec ) = 0.10490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
2.0084 0.9615 0.4020 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36418.33568411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56226495
PAW double counting = 34732.59636072 -34064.07132524
entropy T*S EENTRO = 0.02719036
eigenvalues EBANDS = -2598.88134370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64470242 eV
energy without entropy = -446.67189278 energy(sigma->0) = -446.65376587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5337930E+00 (-0.1488220E+00)
number of electron 325.9999858 magnetization
augmentation part 8.8523427 magnetization
Broyden mixing:
rms(total) = 0.90921E+00 rms(broyden)= 0.90895E+00
rms(prec ) = 0.95681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
1.7707 0.9729 0.4401 0.8343 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36418.35410566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69538640
PAW double counting = 34866.20079443 -34197.47785148
entropy T*S EENTRO = 0.02889008
eigenvalues EBANDS = -2598.66185782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11090945 eV
energy without entropy = -446.13979953 energy(sigma->0) = -446.12053947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1183962E+01 (-0.1772032E+00)
number of electron 325.9999859 magnetization
augmentation part 8.9642098 magnetization
Broyden mixing:
rms(total) = 0.58080E+00 rms(broyden)= 0.58051E+00
rms(prec ) = 0.61887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.6777 1.6777 1.3117 0.8842 0.4488 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36412.13036666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81727571
PAW double counting = 33986.00520061 -33316.53206590
entropy T*S EENTRO = 0.00327389
eigenvalues EBANDS = -2603.54809998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92694772 eV
energy without entropy = -444.93022161 energy(sigma->0) = -444.92803902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1843632E+00 (-0.5671942E+00)
number of electron 325.9999869 magnetization
augmentation part 9.6652222 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3500 1.0892 1.0892 0.8338 0.8338 0.4239 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36421.46899620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82151397
PAW double counting = 33877.43393382 -33207.50419354
entropy T*S EENTRO = -0.02652406
eigenvalues EBANDS = -2594.45615313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74258453 eV
energy without entropy = -444.71606047 energy(sigma->0) = -444.73374318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2077520E+00 (-0.9604525E+00)
number of electron 325.9999861 magnetization
augmentation part 9.0113727 magnetization
Broyden mixing:
rms(total) = 0.37797E+00 rms(broyden)= 0.35649E+00
rms(prec ) = 0.39576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
2.3744 1.1469 1.1469 0.7402 0.7402 0.4535 0.5483 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36422.57585905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95796185
PAW double counting = 34686.14804381 -34016.51198389
entropy T*S EENTRO = 0.00489032
eigenvalues EBANDS = -2594.01572018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53483253 eV
energy without entropy = -444.53972285 energy(sigma->0) = -444.53646264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1264177E-01 (-0.1165080E-01)
number of electron 325.9999861 magnetization
augmentation part 8.9908714 magnetization
Broyden mixing:
rms(total) = 0.34488E+00 rms(broyden)= 0.34392E+00
rms(prec ) = 0.38467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
2.3426 1.1579 1.1579 0.8197 0.8197 0.7104 0.7104 0.4216 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36425.31332319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91357931
PAW double counting = 34693.10279102 -34023.45921502
entropy T*S EENTRO = 0.02089983
eigenvalues EBANDS = -2591.24475732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52219077 eV
energy without entropy = -444.54309060 energy(sigma->0) = -444.52915738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1260820E+00 (-0.2066058E-02)
number of electron 325.9999862 magnetization
augmentation part 9.0914028 magnetization
Broyden mixing:
rms(total) = 0.13424E+00 rms(broyden)= 0.13320E+00
rms(prec ) = 0.14973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.3790 1.5726 1.5726 0.9307 0.9307 0.7527 0.7527 0.5974 0.4282 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36429.64367205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92763274
PAW double counting = 34692.53437927 -34022.85813929
entropy T*S EENTRO = -0.02798706
eigenvalues EBANDS = -2586.78615700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39610878 eV
energy without entropy = -444.36812173 energy(sigma->0) = -444.38677976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7144119E-02 (-0.1289967E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1220835 magnetization
Broyden mixing:
rms(total) = 0.78484E-01 rms(broyden)= 0.77874E-01
rms(prec ) = 0.86399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
2.5910 1.7896 1.7896 0.9903 0.9903 0.7698 0.7698 0.7402 0.7402 0.4274
0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36434.21708776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03158092
PAW double counting = 34770.83541796 -34101.18804770
entropy T*S EENTRO = -0.02810861
eigenvalues EBANDS = -2582.29484233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40325290 eV
energy without entropy = -444.37514429 energy(sigma->0) = -444.39388336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1289297E-01 (-0.9966610E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1731165 magnetization
Broyden mixing:
rms(total) = 0.70329E-01 rms(broyden)= 0.68462E-01
rms(prec ) = 0.75443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.5065 2.0973 1.5747 1.5747 0.9369 0.9369 0.8095 0.8095 0.6289 0.6289
0.4273 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36441.27497135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20631215
PAW double counting = 34874.35572112 -34204.74013298
entropy T*S EENTRO = -0.01979769
eigenvalues EBANDS = -2575.40111173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41614587 eV
energy without entropy = -444.39634818 energy(sigma->0) = -444.40954664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4204931E-02 (-0.4087223E-03)
number of electron 325.9999863 magnetization
augmentation part 9.1588728 magnetization
Broyden mixing:
rms(total) = 0.34286E-01 rms(broyden)= 0.34283E-01
rms(prec ) = 0.37906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.6136 1.8687 1.5663 1.5663 1.0067 1.0067 0.8093 0.8093 0.6700 0.6179
0.6179 0.4273 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36442.43627698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22826837
PAW double counting = 34881.12971314 -34211.52606010
entropy T*S EENTRO = -0.01876146
eigenvalues EBANDS = -2574.25506836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42035080 eV
energy without entropy = -444.40158934 energy(sigma->0) = -444.41409698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6673302E-04 (-0.1449076E-03)
number of electron 325.9999863 magnetization
augmentation part 9.1514406 magnetization
Broyden mixing:
rms(total) = 0.18135E-01 rms(broyden)= 0.18084E-01
rms(prec ) = 0.20348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.4829 2.1340 1.5443 1.5443 1.0035 1.0035 1.2674 1.1098 0.7565 0.7565
0.6279 0.6279 0.4273 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36443.23136506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25707215
PAW double counting = 34897.21924486 -34227.62671215
entropy T*S EENTRO = -0.01937469
eigenvalues EBANDS = -2573.47711725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42041754 eV
energy without entropy = -444.40104285 energy(sigma->0) = -444.41395931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1144989E-02 (-0.5590174E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1459311 magnetization
Broyden mixing:
rms(total) = 0.57112E-02 rms(broyden)= 0.55228E-02
rms(prec ) = 0.67653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.5705 2.1517 1.5964 1.5964 1.4730 1.4730 0.9808 0.8923 0.8923 0.7645
0.7645 0.6256 0.6256 0.4273 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36444.25575709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27755815
PAW double counting = 34901.52323268 -34231.93370285
entropy T*S EENTRO = -0.02012547
eigenvalues EBANDS = -2572.47060255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42156252 eV
energy without entropy = -444.40143706 energy(sigma->0) = -444.41485403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9994803E-03 (-0.2342150E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1459201 magnetization
Broyden mixing:
rms(total) = 0.68051E-02 rms(broyden)= 0.67992E-02
rms(prec ) = 0.77126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
3.2154 2.5494 1.8425 1.8425 1.2063 1.2063 0.8816 0.8816 1.0008 1.0008
0.7609 0.7609 0.6317 0.6317 0.4273 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36444.81986130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28439712
PAW double counting = 34896.81832843 -34227.22740258
entropy T*S EENTRO = -0.02017292
eigenvalues EBANDS = -2571.91568536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42256200 eV
energy without entropy = -444.40238909 energy(sigma->0) = -444.41583770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9911932E-03 (-0.1906953E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1492193 magnetization
Broyden mixing:
rms(total) = 0.13206E-01 rms(broyden)= 0.13187E-01
rms(prec ) = 0.14660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.9891 2.3117 1.8319 1.8319 1.4643 1.1624 1.1624 0.9782 0.9782 0.8692
0.8692 0.7658 0.7658 0.6292 0.6292 0.4273 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36445.70520331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29011640
PAW double counting = 34893.75766696 -34224.16898681
entropy T*S EENTRO = -0.01965529
eigenvalues EBANDS = -2571.03532576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42355320 eV
energy without entropy = -444.40389791 energy(sigma->0) = -444.41700144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3464824E-04 (-0.1507200E-04)
number of electron 325.9999863 magnetization
augmentation part 9.1443170 magnetization
Broyden mixing:
rms(total) = 0.25425E-02 rms(broyden)= 0.22648E-02
rms(prec ) = 0.25961E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
3.0045 2.2457 1.7599 1.7599 1.3930 1.2121 1.2121 0.9891 0.9891 0.9418
0.9418 0.8772 0.7575 0.7575 0.6288 0.6288 0.4273 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36445.79125533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29392126
PAW double counting = 34896.04023951 -34226.45489265
entropy T*S EENTRO = -0.02066683
eigenvalues EBANDS = -2570.94876841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42358785 eV
energy without entropy = -444.40292102 energy(sigma->0) = -444.41669890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4043145E-03 (-0.4335741E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1442465 magnetization
Broyden mixing:
rms(total) = 0.21375E-02 rms(broyden)= 0.21341E-02
rms(prec ) = 0.24274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
3.0255 2.6682 2.6682 1.7778 1.7778 1.0360 1.0360 1.1090 1.1090 1.1674
0.9339 0.9339 0.7672 0.7672 0.8642 0.3277 0.4273 0.6285 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36446.12034599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29835352
PAW double counting = 34898.43294025 -34228.84865889
entropy T*S EENTRO = -0.02060118
eigenvalues EBANDS = -2570.62351448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42399216 eV
energy without entropy = -444.40339098 energy(sigma->0) = -444.41712510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4922615E-03 (-0.9786654E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1414418 magnetization
Broyden mixing:
rms(total) = 0.41268E-02 rms(broyden)= 0.40924E-02
rms(prec ) = 0.44907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.6580 2.6014 2.2732 2.2732 1.6555 1.6555 1.0125 1.0125 1.1121 1.1121
0.8967 0.8967 0.7598 0.7598 0.3277 0.4273 0.9081 0.6285 0.6285 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36446.71082003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30637607
PAW double counting = 34902.81892016 -34233.23654361
entropy T*S EENTRO = -0.02104263
eigenvalues EBANDS = -2570.03920899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42448442 eV
energy without entropy = -444.40344179 energy(sigma->0) = -444.41747021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1245762E-03 (-0.2536381E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1439062 magnetization
Broyden mixing:
rms(total) = 0.15397E-02 rms(broyden)= 0.14829E-02
rms(prec ) = 0.16834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.3058 2.7577 2.2132 1.7988 1.7988 1.3692 1.3692 1.0781 1.0781 0.9450
0.9450 1.0446 1.0446 0.9772 0.7619 0.7619 0.3277 0.4273 0.6279 0.6279
0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36446.86397202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30178598
PAW double counting = 34899.09907413 -34229.51472362
entropy T*S EENTRO = -0.02060834
eigenvalues EBANDS = -2569.88399974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42460900 eV
energy without entropy = -444.40400066 energy(sigma->0) = -444.41773955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.6699941E-04 (-0.2546457E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1434638 magnetization
Broyden mixing:
rms(total) = 0.10079E-02 rms(broyden)= 0.99976E-03
rms(prec ) = 0.10652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
5.4735 2.7574 1.9218 1.9218 1.6926 1.6926 1.2848 1.2848 1.0603 1.0603
0.9326 0.9326 0.9457 0.9457 0.7615 0.7615 0.3277 0.4273 0.6279 0.6279
0.6007 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36447.00232526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30261574
PAW double counting = 34898.35835153 -34228.77391294
entropy T*S EENTRO = -0.02076123
eigenvalues EBANDS = -2569.74647844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42467600 eV
energy without entropy = -444.40391477 energy(sigma->0) = -444.41775559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1378948E-04 (-0.4384626E-06)
number of electron 325.9999863 magnetization
augmentation part 9.1438243 magnetization
Broyden mixing:
rms(total) = 0.71682E-03 rms(broyden)= 0.71341E-03
rms(prec ) = 0.77667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
5.6606 2.6864 2.3992 2.3992 1.6413 1.6413 1.3557 0.9866 0.9866 1.0896
1.0896 0.9595 0.9595 0.9639 0.9175 0.9175 0.7628 0.7628 0.3277 0.4273
0.6281 0.6281 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36447.02169208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30222763
PAW double counting = 34897.81799674 -34228.23304690
entropy T*S EENTRO = -0.02068328
eigenvalues EBANDS = -2569.72732651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42468979 eV
energy without entropy = -444.40400651 energy(sigma->0) = -444.41779536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2469134E-04 (-0.1064609E-05)
number of electron 325.9999863 magnetization
augmentation part 9.1445570 magnetization
Broyden mixing:
rms(total) = 0.20526E-02 rms(broyden)= 0.20456E-02
rms(prec ) = 0.22767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
6.0151 2.7403 2.4398 2.4398 1.7249 1.7249 1.6873 1.1721 1.1721 1.0071
1.0071 0.9384 0.9384 0.3277 0.4273 0.7623 0.7623 0.6276 0.6276 0.9364
0.8438 0.8438 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36447.03949521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30105436
PAW double counting = 34896.64277569 -34227.05654692
entropy T*S EENTRO = -0.02055138
eigenvalues EBANDS = -2569.70978561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42471448 eV
energy without entropy = -444.40416310 energy(sigma->0) = -444.41786402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.9218289E-05 (-0.2261174E-06)
number of electron 325.9999863 magnetization
augmentation part 9.1445570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.57596040
-Hartree energ DENC = -36447.05431831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30132304
PAW double counting = 34896.58679724 -34227.00064550
entropy T*S EENTRO = -0.02066250
eigenvalues EBANDS = -2569.69505228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42472370 eV
energy without entropy = -444.40406120 energy(sigma->0) = -444.41783620
--------------------------------------------------------------------------------------------------------
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 -89.5785 2 -89.6269 3 -89.5783 4 -89.5929 5 -89.7172
6 -89.7383 7 -89.4531 8 -89.9236 9 -89.4589 10 -89.9159
11 -90.5699 12 -89.5537 13 -89.5942 14 -89.5553 15 -89.6305
16 -89.7168 17 -89.7212 18 -89.5665 19 -89.9158 20 -89.5701
21 -89.9242 22 -89.5753 23 -89.6337 24 -89.5765 25 -89.5920
26 -89.8665 27 -89.6926 28 -89.4351 29 -89.9242 30 -89.4399
31 -89.9148 32 -89.5567 33 -89.5923 34 -89.5571 35 -89.6366
36 -89.6779 37 -89.8532 38 -89.5928 39 -89.9143 40 -89.5953
41 -89.9231 42 -90.5563 43 -76.5889 44 -76.5914 45 -76.7170
46 -76.7223 47 -76.5201 48 -76.3309 49 -76.7214 50 -76.7189
51 -76.3136 52 -76.5321 53 -76.7162 54 -76.7200 55 -76.5565
56 -76.5686 57 -76.7223 58 -76.7160 59 -39.8097 60 -40.0243
61 -40.0550 62 -39.7506 63 -40.2424 64 -40.0544 65 -40.0272
66 -40.1758 67 -39.7175 68 -40.0275 69 -40.0543 70 -39.7228
71 -40.0547 72 -40.0239 73 -38.6814 74 -68.4860 75 -80.9166
76 -80.5745 77 -80.5990 78 -80.9868 79 -80.0080 80 -79.7619
E-fermi : -0.5326 XC(G=0): -5.5707 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2701 2.00000
2 -25.2158 2.00000
3 -24.6199 2.00000
4 -24.6133 2.00000
5 -24.2002 2.00000
6 -21.4577 2.00000
7 -21.4143 2.00000
8 -21.3530 2.00000
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10 -20.9260 2.00000
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14 -20.7863 2.00000
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18 -20.6070 2.00000
19 -20.5595 2.00000
20 -20.4856 2.00000
21 -20.4246 2.00000
22 -20.2145 2.00000
23 -16.5220 2.00000
24 -12.1064 2.00000
25 -11.4388 2.00000
26 -11.1170 2.00000
27 -11.0319 2.00000
28 -10.7362 2.00000
29 -10.7190 2.00000
30 -10.4825 2.00000
31 -10.4183 2.00000
32 -10.2239 2.00000
33 -10.1925 2.00000
34 -10.0833 2.00000
35 -10.0667 2.00000
36 -9.9776 2.00000
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66 -7.0570 2.00000
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78 -6.3390 2.00000
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96 -4.9214 2.00000
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100 -4.7448 2.00000
101 -4.7438 2.00000
102 -4.7338 2.00000
103 -4.5828 2.00000
104 -4.5602 2.00000
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112 -4.3196 2.00000
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115 -4.2267 2.00000
116 -4.1866 2.00000
117 -4.1567 2.00000
118 -4.1495 2.00000
119 -4.0948 2.00000
120 -3.9719 2.00000
121 -3.9369 2.00000
122 -3.9154 2.00000
123 -3.8424 2.00000
124 -3.8395 2.00000
125 -3.7617 2.00000
126 -3.5353 2.00000
127 -3.4864 2.00000
128 -3.4666 2.00000
129 -3.4579 2.00000
130 -3.3743 2.00000
131 -3.3073 2.00000
132 -3.2778 2.00000
133 -3.2290 2.00000
134 -3.2095 2.00000
135 -3.1950 2.00000
136 -2.9403 2.00000
137 -2.9026 2.00000
138 -2.5420 2.00000
139 -2.4196 2.00000
140 -2.3908 2.00000
141 -2.3158 2.00000
142 -2.3069 2.00000
143 -2.2112 2.00000
144 -2.2027 2.00000
145 -2.0857 2.00000
146 -2.0747 2.00000
147 -2.0600 2.00000
148 -2.0392 2.00000
149 -1.9955 2.00000
150 -1.9879 2.00000
151 -1.9641 2.00000
152 -1.9109 2.00000
153 -1.8573 2.00000
154 -1.8334 2.00000
155 -1.7077 2.00000
156 -1.6898 2.00000
157 -1.5448 2.00000
158 -1.5324 2.00000
159 -1.4066 2.00000
160 -1.1925 2.00003
161 -0.9994 2.00470
162 -0.7339 2.05163
163 -0.4578 0.41346
164 -0.4179 0.18441
165 0.5591 -0.00000
166 0.8856 -0.00000
167 0.8907 -0.00000
168 0.9520 -0.00000
169 0.9570 -0.00000
170 0.9608 -0.00000
171 1.1306 -0.00000
172 1.1617 -0.00000
173 1.1883 -0.00000
174 1.2479 -0.00000
175 1.2946 -0.00000
176 1.4629 -0.00000
177 1.4774 -0.00000
178 1.6257 -0.00000
179 1.7767 -0.00000
180 1.8157 -0.00000
181 1.9456 -0.00000
182 1.9488 -0.00000
183 2.3193 -0.00000
184 2.3261 -0.00000
185 2.4003 -0.00000
186 2.4765 -0.00000
187 2.4799 -0.00000
188 2.5185 -0.00000
189 2.6469 -0.00000
190 2.6949 -0.00000
191 2.7041 -0.00000
192 2.7365 -0.00000
193 2.7682 -0.00000
194 2.7774 -0.00000
195 2.7896 -0.00000
196 3.0622 -0.00000
197 3.0705 -0.00000
198 3.1455 -0.00000
199 3.2305 -0.00000
200 3.4135 -0.00000
201 3.4249 -0.00000
202 3.4297 -0.00000
203 3.4540 -0.00000
204 3.4561 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2676 2.00000
2 -25.2170 2.00000
3 -24.6192 2.00000
4 -24.6129 2.00000
5 -24.1994 2.00000
6 -21.3001 2.00000
7 -21.2988 2.00000
8 -21.2671 2.00000
9 -21.2656 2.00000
10 -21.1929 2.00000
11 -21.1689 2.00000
12 -20.9336 2.00000
13 -20.7173 2.00000
14 -20.6544 2.00000
15 -20.6058 2.00000
16 -20.6050 2.00000
17 -20.5974 2.00000
18 -20.5658 2.00000
19 -20.5646 2.00000
20 -20.5573 2.00000
21 -20.3910 2.00000
22 -20.3520 2.00000
23 -16.5216 2.00000
24 -11.5827 2.00000
25 -11.5705 2.00000
26 -10.9911 2.00000
27 -10.9419 2.00000
28 -10.7822 2.00000
29 -10.6852 2.00000
30 -10.5819 2.00000
31 -10.5645 2.00000
32 -10.5392 2.00000
33 -10.4037 2.00000
34 -10.3380 2.00000
35 -10.2612 2.00000
36 -10.1258 2.00000
37 -10.0607 2.00000
38 -10.0289 2.00000
39 -9.9904 2.00000
40 -9.5994 2.00000
41 -9.5726 2.00000
42 -9.4276 2.00000
43 -9.3713 2.00000
44 -9.3001 2.00000
45 -9.2393 2.00000
46 -9.1368 2.00000
47 -9.1337 2.00000
48 -9.1033 2.00000
49 -9.0621 2.00000
50 -8.5876 2.00000
51 -8.4584 2.00000
52 -8.4035 2.00000
53 -8.2033 2.00000
54 -8.2005 2.00000
55 -8.1171 2.00000
56 -8.0482 2.00000
57 -7.9868 2.00000
58 -7.8214 2.00000
59 -7.6117 2.00000
60 -7.3714 2.00000
61 -7.3269 2.00000
62 -7.2712 2.00000
63 -7.2652 2.00000
64 -7.1791 2.00000
65 -7.1504 2.00000
66 -7.1269 2.00000
67 -7.0028 2.00000
68 -6.9085 2.00000
69 -6.8878 2.00000
70 -6.6203 2.00000
71 -6.6015 2.00000
72 -6.5136 2.00000
73 -6.4220 2.00000
74 -6.3985 2.00000
75 -6.2958 2.00000
76 -6.1484 2.00000
77 -5.9691 2.00000
78 -5.8417 2.00000
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80 -5.7939 2.00000
81 -5.7465 2.00000
82 -5.7300 2.00000
83 -5.6480 2.00000
84 -5.6375 2.00000
85 -5.6013 2.00000
86 -5.5071 2.00000
87 -5.4393 2.00000
88 -5.4124 2.00000
89 -5.2508 2.00000
90 -5.2100 2.00000
91 -5.1984 2.00000
92 -5.1804 2.00000
93 -5.1178 2.00000
94 -5.1060 2.00000
95 -5.0994 2.00000
96 -4.9680 2.00000
97 -4.9421 2.00000
98 -4.9291 2.00000
99 -4.8966 2.00000
100 -4.8409 2.00000
101 -4.7792 2.00000
102 -4.7556 2.00000
103 -4.7301 2.00000
104 -4.6938 2.00000
105 -4.6621 2.00000
106 -4.6356 2.00000
107 -4.5677 2.00000
108 -4.5146 2.00000
109 -4.4411 2.00000
110 -4.3768 2.00000
111 -4.3555 2.00000
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113 -4.3161 2.00000
114 -4.3049 2.00000
115 -4.2504 2.00000
116 -4.2237 2.00000
117 -4.2096 2.00000
118 -4.1173 2.00000
119 -4.0870 2.00000
120 -4.0439 2.00000
121 -3.9841 2.00000
122 -3.9625 2.00000
123 -3.8568 2.00000
124 -3.8119 2.00000
125 -3.7289 2.00000
126 -3.6997 2.00000
127 -3.6530 2.00000
128 -3.6454 2.00000
129 -3.5807 2.00000
130 -3.5692 2.00000
131 -3.4464 2.00000
132 -3.4021 2.00000
133 -3.2304 2.00000
134 -3.1973 2.00000
135 -3.1119 2.00000
136 -3.0874 2.00000
137 -3.0108 2.00000
138 -3.0074 2.00000
139 -2.8533 2.00000
140 -2.8352 2.00000
141 -2.8256 2.00000
142 -2.7842 2.00000
143 -2.6678 2.00000
144 -2.6230 2.00000
145 -2.5380 2.00000
146 -2.4634 2.00000
147 -2.3969 2.00000
148 -2.3145 2.00000
149 -2.1893 2.00000
150 -2.0761 2.00000
151 -2.0732 2.00000
152 -1.9762 2.00000
153 -1.9639 2.00000
154 -1.9305 2.00000
155 -1.9179 2.00000
156 -1.7870 2.00000
157 -1.7765 2.00000
158 -1.6945 2.00000
159 -1.6697 2.00000
160 -1.6141 2.00000
161 -1.6000 2.00000
162 -1.4626 2.00000
163 -1.4489 2.00000
164 -0.4565 0.40491
165 0.6233 -0.00000
166 0.6314 -0.00000
167 1.0981 -0.00000
168 1.0998 -0.00000
169 1.8015 -0.00000
170 1.8134 -0.00000
171 1.8579 -0.00000
172 1.8652 -0.00000
173 1.8867 -0.00000
174 1.8937 -0.00000
175 2.0433 -0.00000
176 2.0493 -0.00000
177 2.2426 -0.00000
178 2.2554 -0.00000
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203 3.8731 -0.00000
204 3.8843 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2695 2.00000
2 -25.2151 2.00000
3 -24.6194 2.00000
4 -24.6132 2.00000
5 -24.2000 2.00000
6 -21.4411 2.00000
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138 -2.6937 2.00000
139 -2.5900 2.00000
140 -2.5456 2.00000
141 -2.5235 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 27738.04701-33134.97452 27127.43796 54.44216 -56.41899 -157.69399
Hartree 32150.37464-26869.31530 31165.72680 49.38705 -55.97183 -99.69018
E(xc) -1327.80190 -1329.46899 -1327.28180 0.03909 0.03672 -0.21641
Local -64131.07880 55725.43060-62526.35802 -113.54236 112.94729 232.20539
n-local 898.32241 907.45103 907.81627 -1.49187 0.08173 -0.07396
augment -27.44641 -17.25429 -25.02834 0.40211 0.20651 5.46366
Kinetic 4551.88972 4555.22406 4512.99814 10.35654 -1.19390 18.57297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1366599 -18.3507547 -20.1323452 -0.4072716 -0.3124640 -1.4325231
in kB -2.3893733 -13.9788194 -15.3359588 -0.3102421 -0.2380217 -1.0912348
external PRESSURE = -10.5680505 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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0.404E+02 -.852E+02 0.316E+02 -.455E+02 0.860E+02 -.361E+02 0.513E+01 -.843E+00 0.452E+01 0.663E-04 -.121E-02 0.155E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.808E+00 -.466E+01 -.176E-06 0.773E-03 0.573E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.849E+00 0.470E+01 -.504E-05 0.616E-03 -.360E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.864E+02 0.334E+02 0.512E+01 -.104E+01 -.450E+01 0.601E-04 -.118E-02 -.445E-04
0.444E+02 -.117E+03 -.170E+02 -.505E+02 0.123E+03 0.167E+02 0.606E+01 -.549E+01 0.308E+00 -.120E-03 -.139E-02 0.134E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.829E+00 -.470E+01 0.138E-04 0.605E-03 -.184E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.821E+00 0.466E+01 0.848E-05 0.762E-03 0.546E-04
-.418E+02 -.116E+03 0.182E+02 0.477E+02 0.121E+03 -.180E+02 -.594E+01 -.547E+01 -.142E+00 0.897E-04 -.145E-02 -.728E-04
0.382E+02 -.819E+02 0.299E+02 -.434E+02 0.828E+02 -.343E+02 0.518E+01 -.922E+00 0.439E+01 -.829E-04 -.115E-02 -.924E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.813E+00 -.467E+01 0.418E-05 0.771E-03 0.108E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.470E+01 -.716E-05 0.616E-03 -.328E-04
0.350E+02 -.844E+02 -.331E+02 -.401E+02 0.854E+02 0.375E+02 0.506E+01 -.906E+00 -.444E+01 0.238E-04 -.118E-02 -.899E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.529E+01 0.838E+00 -.470E+01 -.214E-04 0.606E-03 -.463E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.317E-04 0.763E-03 0.860E-04
0.100E+02 -.141E+03 -.813E+01 -.105E+02 0.148E+03 0.855E+01 0.494E+00 -.674E+01 -.405E+00 -.229E-03 -.348E-02 0.290E-03
0.955E+01 -.488E+03 -.891E+01 -.943E+01 0.485E+03 0.885E+01 -.119E+00 0.299E+01 0.465E-01 -.252E-03 -.118E-01 0.560E-03
-.206E+03 -.747E+03 -.500E+02 0.247E+03 0.760E+03 0.431E+02 -.410E+02 -.132E+02 0.683E+01 0.346E-03 -.113E-01 0.200E-02
-.544E+02 -.772E+03 0.321E+03 0.653E+02 0.791E+03 -.364E+03 -.108E+02 -.188E+02 0.426E+02 -.689E-03 -.108E-01 -.281E-02
0.505E+02 -.779E+03 -.323E+03 -.601E+02 0.797E+03 0.366E+03 0.966E+01 -.183E+02 -.431E+02 0.628E-03 -.983E-02 0.285E-02
0.203E+03 -.745E+03 0.571E+02 -.244E+03 0.757E+03 -.521E+02 0.409E+02 -.126E+02 -.490E+01 -.821E-04 -.115E-01 -.987E-03
0.193E+03 -.697E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.564E+01 -.114E+02 -.154E-01 -.170E-02 0.164E-01
-.205E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.222E+03 -.123E+02 -.282E+01 0.115E+02 0.141E-01 0.148E-03 -.138E-01
-----------------------------------------------------------------------------------------------
-.754E+02 0.117E+01 0.725E+00 0.568E-13 0.796E-12 -.853E-13 0.753E+02 -.108E+01 -.736E+00 -.697E-03 -.113E+00 0.473E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49802 7.76845 0.68729 0.003127 0.000271 0.004655
6.49849 9.75325 4.82069 -0.004093 -0.005913 -0.008852
0.74940 7.76899 2.09511 -0.001869 -0.002593 -0.004861
0.75003 9.70110 3.44737 -0.003054 -0.014052 0.007365
6.54045 13.69304 4.71589 -0.003846 -0.042525 -0.038580
0.78810 13.60232 3.34450 0.013627 0.003272 0.020083
6.51380 11.60529 0.70072 -0.008039 -0.023739 0.010118
6.47060 5.79676 4.79005 0.002654 0.001332 -0.001555
0.75818 11.60471 2.09291 0.013157 -0.006896 -0.002038
0.72349 5.77997 3.40558 0.003443 0.004793 0.000933
2.64299 16.63742 5.64980 0.023177 0.036576 -0.096910
6.49755 7.78435 6.11488 0.006905 0.000520 0.006209
6.50727 9.70470 10.17719 0.003523 -0.014850 -0.011406
0.75183 7.78782 7.51196 -0.002552 -0.004689 -0.008025
0.75835 9.76043 8.80042 0.002551 -0.008700 0.017194
6.51590 13.59855 10.28431 -0.003961 -0.000266 -0.012699
0.75841 13.69283 8.91550 -0.003339 -0.018029 0.020409
6.51117 11.74797 6.10302 -0.000965 0.003548 0.012590
6.47024 5.77771 10.21597 0.005404 0.008279 -0.000950
0.75602 11.75342 7.51318 -0.000198 0.013736 0.000804
0.72324 5.79730 8.83148 0.002297 0.001987 0.003134
2.66482 7.76613 0.68824 0.000359 -0.002259 0.006940
2.66895 9.74910 4.81660 0.002143 -0.008904 -0.017522
4.58133 7.76625 2.09319 0.001536 0.004114 -0.006130
4.58559 9.69937 3.44294 0.007203 -0.007485 0.002476
2.72194 13.64586 4.68986 0.006307 -0.050122 -0.022982
4.64131 13.59660 3.32845 -0.020618 0.011439 0.017774
2.67169 11.59507 0.71373 0.008737 0.003414 -0.006043
2.64031 5.79564 4.78956 0.000245 -0.001661 -0.002946
4.59987 11.59947 2.08032 -0.009628 0.003514 0.010429
4.55550 5.77815 3.40384 0.001392 0.002573 0.000423
2.66736 7.78314 6.11368 0.000398 -0.010265 0.008915
2.67051 9.70136 10.17989 -0.002009 -0.005202 -0.008650
4.58237 7.78565 7.51348 0.000653 -0.004102 -0.010044
4.58872 9.75433 8.80726 -0.000185 -0.003446 0.014783
2.66489 13.58709 10.29986 -0.001614 0.001015 -0.013147
4.57801 13.64039 8.94072 -0.010615 -0.030501 0.027962
2.67437 11.73260 6.11111 0.001442 0.022401 0.002733
2.63782 5.77644 10.21718 0.001796 0.002482 0.000084
4.59397 11.73678 7.50772 0.003501 0.008497 -0.005612
4.55418 5.79676 8.83269 -0.001803 -0.003326 0.004157
4.62174 16.65726 8.03415 0.006220 -0.007216 0.067335
2.77187 15.01648 5.61359 0.026747 0.069622 0.023814
0.85261 14.93186 2.30956 -0.008176 -0.005305 -0.002649
2.55694 4.50028 5.86887 0.001641 -0.001754 0.004307
0.63941 4.47199 2.34100 0.002624 0.001246 -0.003068
2.76610 14.90768 0.50124 0.009535 -0.000553 0.003429
0.85174 15.10325 8.04946 0.027474 -0.003864 -0.011085
2.55483 4.46877 0.44483 0.003401 -0.000094 0.001086
0.64095 4.50498 7.74812 0.001454 0.001189 -0.003387
6.45983 15.08503 5.61037 0.048798 0.083497 0.016486
4.70245 14.91663 2.28546 0.001831 -0.009905 -0.000024
6.38762 4.50236 5.87062 0.002503 -0.000272 0.003196
4.47178 4.46897 2.34043 0.003668 0.004009 -0.001029
6.60387 14.92746 0.47988 0.009947 -0.003298 -0.005087
4.53711 15.03300 8.05363 -0.024423 0.088043 -0.029880
6.38789 4.47076 0.44440 0.003039 0.002336 0.001281
4.47206 4.50497 7.74901 0.001905 -0.002992 -0.003440
0.08839 15.02089 1.65566 -0.001316 0.011981 0.000283
7.14863 4.41951 6.52261 0.000603 -0.000492 -0.001661
1.39792 4.38420 1.68846 0.000230 0.001984 0.002609
2.00306 15.02461 1.15120 -0.004887 -0.003210 -0.000929
0.10827 15.73738 8.03013 -0.051536 0.021949 0.003739
7.14604 4.38572 1.09784 -0.000488 0.000720 -0.002379
1.40216 4.42033 7.09677 0.001186 0.001068 0.001425
7.20061 15.72785 5.60873 -0.056846 -0.039102 -0.003364
3.92650 15.01692 1.64566 0.005048 0.005803 0.005144
3.31737 4.41683 6.52122 0.001369 0.001256 -0.000615
5.23010 4.38272 1.68753 -0.001336 0.000861 0.002413
5.83776 15.02664 1.13337 -0.008932 0.009979 0.006537
3.31349 4.38256 1.09744 -0.000277 0.000839 -0.002585
5.23338 4.42171 7.09748 0.000715 -0.000703 0.000999
3.50333 18.35294 6.94177 -0.021470 0.080564 0.009726
3.58097 17.31790 6.87892 -0.006072 -0.113262 -0.007773
6.18039 17.02063 7.81362 -0.017859 -0.002601 -0.006721
2.99704 17.23207 4.20769 0.018896 -0.055280 0.083575
4.30805 17.24524 9.48800 0.006272 -0.048777 -0.059121
1.06993 16.97377 5.80534 -0.048952 0.002349 0.013412
3.25818 20.09900 7.20579 0.020440 -0.005503 -0.022802
4.44269 20.16281 6.09678 0.009836 0.050648 -0.004414
-----------------------------------------------------------------------------------
total drift: -0.023920 -0.027983 -0.005983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4247236966 eV
energy without entropy= -444.4040611989 energy(sigma->0) = -444.41783620
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.953 0.483 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.925 0.163 1.792
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.920 0.166 1.790
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.483 2.064
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.942 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.229
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 786.851
User time (sec): 784.987
System time (sec): 1.864
Elapsed time (sec): 786.985
Maximum memory used (kb): 1574472.
Average memory used (kb): N/A
Minor page faults: 185451
Major page faults: 0
Voluntary context switches: 9543