iterations/neb0_image03_iter37_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 16:31:38
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.36 9 2.36 5 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.529- 76 1.60 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.100 0.541 0.824- 48 1.67 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.350 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.358 0.594 0.520- 11 1.64 26 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.64
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 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.034 0.623 0.732- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.447 0.726 0.646- 74 1.07
74 0.453 0.684 0.642- 73 1.07 11 1.67 42 1.67
75 0.800 0.675 0.721- 42 1.61
76 0.362 0.679 0.392- 11 1.60
77 0.559 0.680 0.879- 42 1.60
78 0.125 0.668 0.552- 11 1.63
79 0.446 0.784 0.649-
80 0.574 0.765 0.519-
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)
0.848347900 0.307127230 0.063004160
0.848752830 0.385135810 0.444617220
0.098310060 0.307013310 0.192892400
0.098518120 0.383141920 0.317874320
0.855704900 0.541329670 0.436542840
0.104012420 0.537548650 0.307790110
0.849027290 0.458446480 0.065322240
0.844963180 0.229323410 0.442149900
0.099612220 0.458373870 0.192959360
0.094827870 0.228576900 0.313947070
0.332123110 0.657833790 0.529198340
0.848784160 0.307684330 0.564578450
0.849075480 0.383612790 0.939023950
0.098711040 0.308119430 0.693775100
0.099477920 0.386273240 0.812557230
0.849058730 0.537340240 0.948812770
0.099681900 0.541483420 0.823518840
0.850123090 0.464043020 0.562031150
0.845004980 0.228523630 0.942679460
0.099086450 0.465233250 0.693160210
0.095050710 0.229390620 0.814893280
0.348383940 0.307107400 0.063049010
0.348995670 0.385058640 0.444236240
0.598394690 0.307124740 0.192839820
0.599192620 0.383166970 0.317903040
0.354650870 0.540224570 0.434173460
0.605603570 0.538564990 0.309050010
0.350593200 0.458339750 0.066457560
0.344951310 0.229087760 0.441990110
0.600550390 0.458932870 0.194724410
0.594990900 0.228707240 0.313936970
0.348475830 0.307509190 0.564431970
0.349557330 0.383715650 0.939519840
0.598579150 0.307901270 0.693458670
0.599212770 0.385896640 0.812237580
0.348356730 0.536790770 0.950715110
0.596895860 0.539917590 0.823261650
0.349502110 0.464004330 0.562581450
0.344976350 0.228498090 0.942781630
0.599998160 0.464391330 0.692455480
0.594954820 0.229261700 0.814861360
0.597681660 0.659440320 0.742677090
0.357901160 0.593663740 0.520303450
0.111697300 0.589595970 0.211498310
0.333937800 0.177827560 0.541169030
0.083660300 0.176905730 0.215930430
0.362461560 0.588714170 0.046628610
0.128513250 0.599325640 0.753326840
0.333769680 0.176950940 0.041117430
0.083964390 0.178589240 0.714471320
0.853209320 0.594169180 0.526082640
0.614261270 0.589891780 0.211110660
0.833799910 0.178119350 0.541463580
0.583963130 0.177058690 0.215869530
0.861851960 0.589439910 0.044635640
0.594613780 0.594750890 0.742808370
0.833917580 0.176992360 0.041048180
0.583831800 0.178365620 0.714685770
0.012003960 0.593486260 0.151145280
0.933089980 0.174765790 0.601582550
0.182722020 0.173353070 0.155852980
0.262392520 0.593596700 0.106081780
0.034388000 0.623206960 0.731830960
0.932903420 0.173457730 0.101214450
0.183434960 0.175031840 0.654568960
0.943582120 0.621564490 0.521769730
0.513406180 0.593882450 0.151642300
0.433130300 0.174440590 0.601330630
0.682943300 0.173501170 0.155722210
0.762263520 0.593980070 0.104969990
0.432829130 0.173441060 0.101214400
0.683229220 0.174933670 0.654670880
0.446506750 0.726240280 0.646149920
0.453210010 0.683919660 0.641808150
0.799791920 0.674844580 0.721202950
0.362428670 0.679067360 0.392161540
0.558619510 0.680411070 0.879168140
0.124713170 0.668356880 0.551857530
0.445933310 0.784393340 0.648848870
0.574414230 0.765001740 0.518636500
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)
0.84834790 0.30712723 0.06300416
0.84875283 0.38513581 0.44461722
0.09831006 0.30701331 0.19289240
0.09851812 0.38314192 0.31787432
0.85570490 0.54132967 0.43654284
0.10401242 0.53754865 0.30779011
0.84902729 0.45844648 0.06532224
0.84496318 0.22932341 0.44214990
0.09961222 0.45837387 0.19295936
0.09482787 0.22857690 0.31394707
0.33212311 0.65783379 0.52919834
0.84878416 0.30768433 0.56457845
0.84907548 0.38361279 0.93902395
0.09871104 0.30811943 0.69377510
0.09947792 0.38627324 0.81255723
0.84905873 0.53734024 0.94881277
0.09968190 0.54148342 0.82351884
0.85012309 0.46404302 0.56203115
0.84500498 0.22852363 0.94267946
0.09908645 0.46523325 0.69316021
0.09505071 0.22939062 0.81489328
0.34838394 0.30710740 0.06304901
0.34899567 0.38505864 0.44423624
0.59839469 0.30712474 0.19283982
0.59919262 0.38316697 0.31790304
0.35465087 0.54022457 0.43417346
0.60560357 0.53856499 0.30905001
0.35059320 0.45833975 0.06645756
0.34495131 0.22908776 0.44199011
0.60055039 0.45893287 0.19472441
0.59499090 0.22870724 0.31393697
0.34847583 0.30750919 0.56443197
0.34955733 0.38371565 0.93951984
0.59857915 0.30790127 0.69345867
0.59921277 0.38589664 0.81223758
0.34835673 0.53679077 0.95071511
0.59689586 0.53991759 0.82326165
0.34950211 0.46400433 0.56258145
0.34497635 0.22849809 0.94278163
0.59999816 0.46439133 0.69245548
0.59495482 0.22926170 0.81486136
0.59768166 0.65944032 0.74267709
0.35790116 0.59366374 0.52030345
0.11169730 0.58959597 0.21149831
0.33393780 0.17782756 0.54116903
0.08366030 0.17690573 0.21593043
0.36246156 0.58871417 0.04662861
0.12851325 0.59932564 0.75332684
0.33376968 0.17695094 0.04111743
0.08396439 0.17858924 0.71447132
0.85320932 0.59416918 0.52608264
0.61426127 0.58989178 0.21111066
0.83379991 0.17811935 0.54146358
0.58396313 0.17705869 0.21586953
0.86185196 0.58943991 0.04463564
0.59461378 0.59475089 0.74280837
0.83391758 0.17699236 0.04104818
0.58383180 0.17836562 0.71468577
0.01200396 0.59348626 0.15114528
0.93308998 0.17476579 0.60158255
0.18272202 0.17335307 0.15585298
0.26239252 0.59359670 0.10608178
0.03438800 0.62320696 0.73183096
0.93290342 0.17345773 0.10121445
0.18343496 0.17503184 0.65456896
0.94358212 0.62156449 0.52176973
0.51340618 0.59388245 0.15164230
0.43313030 0.17444059 0.60133063
0.68294330 0.17350117 0.15572221
0.76226352 0.59398007 0.10496999
0.43282913 0.17344106 0.10121440
0.68322922 0.17493367 0.65467088
0.44650675 0.72624028 0.64614992
0.45321001 0.68391966 0.64180815
0.79979192 0.67484458 0.72120295
0.36242867 0.67906736 0.39216154
0.55861951 0.68041107 0.87916814
0.12471317 0.66835688 0.55185753
0.44593331 0.78439334 0.64884887
0.57441423 0.76500174 0.51863650
position of ions in cartesian coordinates (Angst):
6.50097479 7.77836565 0.68279246
6.50407781 9.75402655 4.81843241
0.75335982 7.77548049 2.09042509
0.75495421 9.70352889 3.44488665
6.55735222 13.70982349 4.73092826
0.79705758 13.61406462 3.33560145
6.50618103 11.61070724 0.70791410
6.47503734 5.80789055 4.79169343
0.76333840 11.60886831 2.09115075
0.72667545 5.78898428 3.40232602
2.54509260 16.66043013 5.73506000
6.50431790 7.79247488 6.11848345
6.50655031 9.71545424 10.17644669
0.75643257 7.80349431 7.51862114
0.76230925 9.78283333 8.80589397
6.50642195 13.60878639 10.28253068
0.76387237 13.71371739 8.92468778
6.51457825 11.75244633 6.09087770
6.47535766 5.78763516 10.21606240
0.75930937 11.78259034 7.51195742
0.72838310 5.80959272 8.83121035
2.66970097 7.77786343 0.68327851
2.67438872 9.75207213 4.81430363
4.58555835 7.77830259 2.08985527
4.59167297 9.70416332 3.44519790
2.71772508 13.68183550 4.70525067
4.64080072 13.63980465 3.34925531
2.68663075 11.60800418 0.72021786
2.64339638 5.80192243 4.78996174
4.60207769 11.62302565 2.11027906
4.55947477 5.79228530 3.40221657
2.67040513 7.78803925 6.11689601
2.67869278 9.71805930 10.18182078
4.58697188 7.79796914 7.51519191
4.59182738 9.77329548 8.80242984
2.66949246 13.59487040 10.30314683
4.57407266 13.67406087 8.92190055
2.67826962 11.75146646 6.09684144
2.64358827 5.78698833 10.21716965
4.59784590 11.76126770 7.50432008
4.55919828 5.80632767 8.83086442
4.58009433 16.70111743 8.04858472
2.74263238 15.03524661 5.63866377
0.85594758 14.93222546 2.29206218
2.55899876 4.50369635 5.86478948
0.64109724 4.48034990 2.34009421
2.77757918 14.90989281 0.50532637
0.98480989 15.17864102 8.16399883
2.55771043 4.48149490 0.44560028
0.64342752 4.52298681 7.74291146
6.53822834 15.04804749 5.70129435
4.70714554 14.93971720 2.28786111
6.38949209 4.51108628 5.86798160
4.47496786 4.48422379 2.33943422
6.60445775 14.92827305 0.48372804
4.55658486 15.06277999 8.05000744
6.39039381 4.48254391 0.44484980
4.47396147 4.51732337 7.74523551
0.09198755 15.03075172 1.63800070
7.15036183 4.42615335 6.51950651
1.40021711 4.39037452 1.68901927
2.01074012 15.03354874 1.14963583
0.26351868 15.78346411 7.93104239
7.14893220 4.39302516 1.09688731
1.40568044 4.43289139 7.09373401
7.23076414 15.74186659 5.65455422
3.93428290 15.04078571 1.64338703
3.31912080 4.41791727 6.51677638
5.23346280 4.39412533 1.68760208
5.84130158 15.04325805 1.13758707
3.31681291 4.39260297 1.09688677
5.23565384 4.43040511 7.09483854
3.42162588 18.39290658 7.00249468
3.47299363 17.32108609 6.95544179
6.12888546 17.09124880 7.81586388
2.77732714 17.19819577 4.24995657
4.28075717 17.23222684 9.52777372
0.95568949 16.92694001 5.98062354
3.41723155 19.86570261 7.03174390
4.40179369 19.37458707 5.62059860
--------------------------------------------------------------------------------------------------------
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 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098601E+04 (-0.1159960E+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 = 22468.11063085
-Hartree energ DENC = -36651.05602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77325099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01253947
eigenvalues EBANDS = -528.32671159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.60103824 eV
energy without entropy = 2098.58849877 energy(sigma->0) = 2098.59685841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237568E+04 (-0.2147847E+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 = 22468.11063085
-Hartree energ DENC = -36651.05602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77325099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00731478
eigenvalues EBANDS = -2765.88960207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.96707694 eV
energy without entropy = -138.97439171 energy(sigma->0) = -138.96951520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3250658E+03 (-0.3196212E+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 = 22468.11063085
-Hartree energ DENC = -36651.05602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77325099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03199112
eigenvalues EBANDS = -3090.91606393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.03284469 eV
energy without entropy = -464.00085357 energy(sigma->0) = -464.02218098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1305599E+02 (-0.1300677E+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 = 22468.11063085
-Hartree energ DENC = -36651.05602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77325099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03069370
eigenvalues EBANDS = -3103.97335261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.08883595 eV
energy without entropy = -477.05814225 energy(sigma->0) = -477.07860472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4654971E+00 (-0.4652796E+00)
number of electron 325.9999993 magnetization
augmentation part 12.3270724 magnetization
Broyden mixing:
rms(total) = 0.43228E+01 rms(broyden)= 0.43198E+01
rms(prec ) = 0.45245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -36651.05602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77325099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082681
eigenvalues EBANDS = -3104.43871659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.55433305 eV
energy without entropy = -477.52350624 energy(sigma->0) = -477.54405744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2496081E+02 (-0.1473013E+02)
number of electron 325.9999920 magnetization
augmentation part 7.9004621 magnetization
Broyden mixing:
rms(total) = 0.42039E+01 rms(broyden)= 0.42017E+01
rms(prec ) = 0.46116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5239
0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37041.84847314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86847569
PAW double counting = 19947.10840789 -19278.60212096
entropy T*S EENTRO = 0.01947299
eigenvalues EBANDS = -2709.13178631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.59351878 eV
energy without entropy = -452.61299177 energy(sigma->0) = -452.60000978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1414779E+01 (-0.1291961E+02)
number of electron 326.0000020 magnetization
augmentation part 9.6028055 magnetization
Broyden mixing:
rms(total) = 0.21915E+01 rms(broyden)= 0.21884E+01
rms(prec ) = 0.23273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
1.1566 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37075.72560929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45579349
PAW double counting = 23439.33179041 -22768.93940774
entropy T*S EENTRO = -0.02283896
eigenvalues EBANDS = -2677.10053099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.00829804 eV
energy without entropy = -453.98545908 energy(sigma->0) = -454.00068505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6474688E+01 (-0.9688150E+00)
number of electron 326.0000017 magnetization
augmentation part 9.6432354 magnetization
Broyden mixing:
rms(total) = 0.13644E+01 rms(broyden)= 0.13642E+01
rms(prec ) = 0.14980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
0.3956 0.9541 1.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37124.46572315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25954163
PAW double counting = 28981.59394005 -28312.14236197
entropy T*S EENTRO = -0.01394877
eigenvalues EBANDS = -2625.75756328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.53361044 eV
energy without entropy = -447.51966167 energy(sigma->0) = -447.52896085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6870280E+00 (-0.1546563E+01)
number of electron 325.9999956 magnetization
augmentation part 8.8314857 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11861E+01
rms(prec ) = 0.12521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
1.9736 0.9674 0.3862 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37151.48977891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56471417
PAW double counting = 34814.23916694 -34145.92866181
entropy T*S EENTRO = 0.02104434
eigenvalues EBANDS = -2603.24557225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84658246 eV
energy without entropy = -446.86762680 energy(sigma->0) = -446.85359724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8106123E+00 (-0.4024271E+00)
number of electron 325.9999953 magnetization
augmentation part 8.8216289 magnetization
Broyden mixing:
rms(total) = 0.10775E+01 rms(broyden)= 0.10768E+01
rms(prec ) = 0.11301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.9171 0.9669 0.3946 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37152.80863546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56761005
PAW double counting = 34887.63100627 -34219.07646999
entropy T*S EENTRO = 0.03324906
eigenvalues EBANDS = -2601.37523511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03597012 eV
energy without entropy = -446.06921918 energy(sigma->0) = -446.04705314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5528544E+00 (-0.3565869E-01)
number of electron 325.9999957 magnetization
augmentation part 8.8542779 magnetization
Broyden mixing:
rms(total) = 0.95895E+00 rms(broyden)= 0.95863E+00
rms(prec ) = 0.10145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
1.6669 1.0920 1.0920 0.9290 0.3959 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37151.29396649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37708457
PAW double counting = 34544.39439804 -33875.55884283
entropy T*S EENTRO = 0.01589974
eigenvalues EBANDS = -2602.41019381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48311574 eV
energy without entropy = -445.49901548 energy(sigma->0) = -445.48841565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1196632E+01 (-0.2337505E+00)
number of electron 326.0000007 magnetization
augmentation part 9.5537838 magnetization
Broyden mixing:
rms(total) = 0.86689E+00 rms(broyden)= 0.85555E+00
rms(prec ) = 0.95608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
2.2348 1.0234 1.0234 0.8256 0.8256 0.3771 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37152.44498303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56348361
PAW double counting = 33444.31727365 -32774.74329198
entropy T*S EENTRO = -0.03595289
eigenvalues EBANDS = -2599.93551786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28648346 eV
energy without entropy = -444.25053057 energy(sigma->0) = -444.27449916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2178158E+00 (-0.9106923E+00)
number of electron 325.9999955 magnetization
augmentation part 8.9346711 magnetization
Broyden mixing:
rms(total) = 0.57251E+00 rms(broyden)= 0.56063E+00
rms(prec ) = 0.61578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
2.3218 1.0749 1.0749 0.6540 0.6540 0.6294 0.3811 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37154.62276354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06043676
PAW double counting = 34610.19181746 -33940.77669257
entropy T*S EENTRO = 0.00452793
eigenvalues EBANDS = -2599.35413038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50429930 eV
energy without entropy = -444.50882722 energy(sigma->0) = -444.50580861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3928975E+00 (-0.2499680E-01)
number of electron 325.9999966 magnetization
augmentation part 9.0537820 magnetization
Broyden mixing:
rms(total) = 0.21341E+00 rms(broyden)= 0.21322E+00
rms(prec ) = 0.23596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
2.3384 1.2446 1.2446 1.0174 0.5958 0.5958 0.6784 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37157.80945209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98124331
PAW double counting = 34483.81354891 -33814.29257916
entropy T*S EENTRO = -0.02357086
eigenvalues EBANDS = -2595.77309695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11140180 eV
energy without entropy = -444.08783093 energy(sigma->0) = -444.10354484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2382818E-02 (-0.8760193E-02)
number of electron 325.9999979 magnetization
augmentation part 9.2378513 magnetization
Broyden mixing:
rms(total) = 0.21553E+00 rms(broyden)= 0.21205E+00
rms(prec ) = 0.22729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
2.3626 1.6326 1.6326 0.8730 0.8730 0.8671 0.5575 0.5575 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37160.32314839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92748543
PAW double counting = 34542.63473653 -33873.04835770
entropy T*S EENTRO = -0.05959440
eigenvalues EBANDS = -2593.23264551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10901898 eV
energy without entropy = -444.04942458 energy(sigma->0) = -444.08915418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1347870E-01 (-0.3131810E-02)
number of electron 325.9999974 magnetization
augmentation part 9.1682372 magnetization
Broyden mixing:
rms(total) = 0.56531E-01 rms(broyden)= 0.55987E-01
rms(prec ) = 0.58912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.4086 1.8103 1.8103 0.9620 0.9620 0.8720 0.7830 0.5486 0.5486 0.3753
0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37165.33743273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12232818
PAW double counting = 34750.35441150 -34080.81204233
entropy T*S EENTRO = -0.04061178
eigenvalues EBANDS = -2588.40165558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12249768 eV
energy without entropy = -444.08188590 energy(sigma->0) = -444.10896042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2021581E-01 (-0.5002409E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2609738 magnetization
Broyden mixing:
rms(total) = 0.23154E+00 rms(broyden)= 0.23056E+00
rms(prec ) = 0.25600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.2702 2.2702 1.5319 1.5319 0.9845 0.9845 0.7199 0.7199 0.5711 0.5711
0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37168.41427843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20564053
PAW double counting = 34793.73591395 -34124.17548552
entropy T*S EENTRO = -0.06508196
eigenvalues EBANDS = -2585.42192712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14271349 eV
energy without entropy = -444.07763153 energy(sigma->0) = -444.12101950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2710679E-01 (-0.9534799E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1263341 magnetization
Broyden mixing:
rms(total) = 0.79157E-01 rms(broyden)= 0.74104E-01
rms(prec ) = 0.82093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.4018 2.2993 1.6767 1.6767 1.0781 0.9451 0.9451 0.5771 0.5771 0.6040
0.6040 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37168.47514681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29048259
PAW double counting = 34816.10160099 -34146.55380436
entropy T*S EENTRO = -0.02505621
eigenvalues EBANDS = -2585.44618794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11560670 eV
energy without entropy = -444.09055049 energy(sigma->0) = -444.10725463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1535728E-01 (-0.4872268E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1247215 magnetization
Broyden mixing:
rms(total) = 0.74433E-01 rms(broyden)= 0.74250E-01
rms(prec ) = 0.82046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
2.7106 2.4060 1.3226 1.3226 1.2097 1.2097 1.0081 1.0081 0.5806 0.5806
0.6415 0.6415 0.3758 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37169.68935229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33161578
PAW double counting = 34830.09181153 -34160.54878465
entropy T*S EENTRO = -0.02551926
eigenvalues EBANDS = -2584.28324013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13096398 eV
energy without entropy = -444.10544472 energy(sigma->0) = -444.12245756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2285630E-02 (-0.2133522E-03)
number of electron 325.9999975 magnetization
augmentation part 9.1768601 magnetization
Broyden mixing:
rms(total) = 0.47132E-01 rms(broyden)= 0.45759E-01
rms(prec ) = 0.51124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.7234 2.3106 1.4466 1.4466 1.3508 1.3508 0.9217 0.9217 0.8992 0.5829
0.5829 0.6250 0.6250 0.3758 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37170.72969205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32668334
PAW double counting = 34824.10173807 -34154.55104913
entropy T*S EENTRO = -0.04501322
eigenvalues EBANDS = -2583.22385040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12867835 eV
energy without entropy = -444.08366513 energy(sigma->0) = -444.11367394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2308795E-02 (-0.1121535E-03)
number of electron 325.9999974 magnetization
augmentation part 9.1680546 magnetization
Broyden mixing:
rms(total) = 0.23827E-01 rms(broyden)= 0.23825E-01
rms(prec ) = 0.26687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.7969 2.3198 1.4329 1.4329 1.2549 1.2549 0.9438 0.9438 0.8640 0.8640
0.5827 0.5827 0.3758 0.3758 0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37170.90461058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32747235
PAW double counting = 34825.74513559 -34156.19797081
entropy T*S EENTRO = -0.04152574
eigenvalues EBANDS = -2583.05199300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13098715 eV
energy without entropy = -444.08946140 energy(sigma->0) = -444.11714523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6990725E-03 (-0.2062873E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1607840 magnetization
Broyden mixing:
rms(total) = 0.78384E-02 rms(broyden)= 0.76490E-02
rms(prec ) = 0.89243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
2.6860 2.6860 2.2623 1.2713 1.2713 1.2195 1.2195 1.1676 0.9543 0.9543
0.8988 0.5831 0.5831 0.3758 0.3758 0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37171.18970724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33552784
PAW double counting = 34827.69916616 -34158.15596389
entropy T*S EENTRO = -0.03888351
eigenvalues EBANDS = -2582.77433064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13168622 eV
energy without entropy = -444.09280271 energy(sigma->0) = -444.11872505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2157394E-02 (-0.5080982E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1593145 magnetization
Broyden mixing:
rms(total) = 0.52614E-02 rms(broyden)= 0.52040E-02
rms(prec ) = 0.57620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
3.8000 2.5898 2.3866 1.4252 1.4252 1.1926 1.1926 0.9434 0.9434 0.8831
0.8034 0.8034 0.5829 0.5829 0.3758 0.3758 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37171.86296378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34250900
PAW double counting = 34821.82591401 -34152.28573118
entropy T*S EENTRO = -0.03821623
eigenvalues EBANDS = -2582.10786049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13384361 eV
energy without entropy = -444.09562738 energy(sigma->0) = -444.12110487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6790400E-03 (-0.1362339E-04)
number of electron 325.9999973 magnetization
augmentation part 9.1556855 magnetization
Broyden mixing:
rms(total) = 0.50479E-02 rms(broyden)= 0.49674E-02
rms(prec ) = 0.53467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
3.9850 2.6995 2.3182 1.4442 1.4442 0.9379 0.9379 0.9973 0.9973 0.9784
0.9784 0.5832 0.5832 0.9306 0.8492 0.3758 0.3758 0.6249 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.28971366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35229830
PAW double counting = 34829.00090963 -34159.46436021
entropy T*S EENTRO = -0.03699101
eigenvalues EBANDS = -2581.68917075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13452265 eV
energy without entropy = -444.09753164 energy(sigma->0) = -444.12219231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2373633E-03 (-0.6413649E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1609020 magnetization
Broyden mixing:
rms(total) = 0.80391E-02 rms(broyden)= 0.79766E-02
rms(prec ) = 0.88791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
4.6139 2.7286 2.4979 1.5216 1.5216 1.0692 1.0692 1.1293 1.1293 0.5831
0.5831 0.3758 0.3758 0.9336 0.9336 0.8842 0.7988 0.7988 0.6255 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.36699003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34769897
PAW double counting = 34825.99808701 -34156.45931935
entropy T*S EENTRO = -0.03887993
eigenvalues EBANDS = -2581.60786173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13476001 eV
energy without entropy = -444.09588008 energy(sigma->0) = -444.12180004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1889344E-03 (-0.5179085E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1541755 magnetization
Broyden mixing:
rms(total) = 0.77520E-02 rms(broyden)= 0.76229E-02
rms(prec ) = 0.84041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
4.9967 2.7477 2.0723 1.8812 1.4917 1.4917 1.1336 1.1336 1.0084 1.0084
0.8480 0.8480 0.5830 0.5830 0.3758 0.3758 0.9695 0.6211 0.6211 0.7600
0.7600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.45887551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35067979
PAW double counting = 34828.82825718 -34159.28994491
entropy T*S EENTRO = -0.03634848
eigenvalues EBANDS = -2581.52122207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13494895 eV
energy without entropy = -444.09860047 energy(sigma->0) = -444.12283279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.9745912E-04 (-0.1870902E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1558613 magnetization
Broyden mixing:
rms(total) = 0.36756E-02 rms(broyden)= 0.36728E-02
rms(prec ) = 0.40169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
6.4200 2.9989 2.2964 2.2964 1.3946 1.3946 1.0657 1.0657 1.1530 1.1530
1.0619 0.9714 0.9714 0.5830 0.5830 0.3758 0.3758 0.8759 0.6248 0.6248
0.7386 0.7386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.50357005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34845467
PAW double counting = 34827.77568397 -34158.23578348
entropy T*S EENTRO = -0.03703215
eigenvalues EBANDS = -2581.47530442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13504641 eV
energy without entropy = -444.09801426 energy(sigma->0) = -444.12270236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.9968759E-04 (-0.1784999E-05)
number of electron 325.9999973 magnetization
augmentation part 9.1563919 magnetization
Broyden mixing:
rms(total) = 0.24766E-02 rms(broyden)= 0.24741E-02
rms(prec ) = 0.27339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
6.7233 2.8520 2.3889 2.3889 1.4542 1.4542 1.1179 1.1179 1.3706 0.9726
0.9726 0.9249 0.8856 0.8856 0.8275 0.8275 0.5830 0.5830 0.3758 0.3758
0.6239 0.6239 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.52594819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34599925
PAW double counting = 34825.97637776 -34156.43530443
entropy T*S EENTRO = -0.03717214
eigenvalues EBANDS = -2581.45160340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13514610 eV
energy without entropy = -444.09797395 energy(sigma->0) = -444.12275538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1765957E-04 (-0.4823033E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1569829 magnetization
Broyden mixing:
rms(total) = 0.11769E-02 rms(broyden)= 0.11652E-02
rms(prec ) = 0.12769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
6.8737 2.8407 2.4236 2.4236 1.4277 1.4277 1.1783 1.1783 1.4022 1.0086
1.0086 0.9442 0.9442 0.5830 0.5830 0.3758 0.3758 0.9306 0.9306 0.9098
0.6235 0.6235 0.7285 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.53732866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34585123
PAW double counting = 34825.81821229 -34156.27706879
entropy T*S EENTRO = -0.03739332
eigenvalues EBANDS = -2581.43994156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13516376 eV
energy without entropy = -444.09777043 energy(sigma->0) = -444.12269931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2001366E-04 (-0.2739945E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1573003 magnetization
Broyden mixing:
rms(total) = 0.46119E-03 rms(broyden)= 0.44995E-03
rms(prec ) = 0.49818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
7.0745 2.9045 2.3629 2.2721 1.5566 1.3512 1.3512 1.3662 1.3662 1.1230
1.1230 0.5830 0.5830 0.8713 0.8713 0.9225 0.9225 0.3758 0.3758 0.9618
0.8523 0.7825 0.7825 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.54208198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34559159
PAW double counting = 34825.71678852 -34156.17540475
entropy T*S EENTRO = -0.03750302
eigenvalues EBANDS = -2581.43507918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13518377 eV
energy without entropy = -444.09768075 energy(sigma->0) = -444.12268276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1909639E-04 (-0.1670109E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1574281 magnetization
Broyden mixing:
rms(total) = 0.20807E-03 rms(broyden)= 0.20335E-03
rms(prec ) = 0.23095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
7.1728 2.8049 2.8049 2.0289 2.0289 1.4793 1.4793 1.2506 1.2506 1.0913
1.0913 1.0381 1.0381 0.9527 0.9527 0.5830 0.5830 0.3758 0.3758 0.9132
0.9132 0.6235 0.6235 0.8065 0.7459 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.54637831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34524269
PAW double counting = 34825.56185502 -34156.02035897
entropy T*S EENTRO = -0.03753773
eigenvalues EBANDS = -2581.43053062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13520287 eV
energy without entropy = -444.09766513 energy(sigma->0) = -444.12269029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1363232E-04 (-0.6751846E-07)
number of electron 325.9999973 magnetization
augmentation part 9.1576215 magnetization
Broyden mixing:
rms(total) = 0.34234E-03 rms(broyden)= 0.33807E-03
rms(prec ) = 0.37459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
7.4271 2.9831 2.8952 1.9456 1.9456 1.4703 1.4703 1.4500 1.4500 1.1104
1.1104 1.1589 1.1589 0.5830 0.5830 0.3758 0.3758 0.9020 0.9020 1.0208
1.0208 0.6235 0.6235 0.7643 0.7643 0.8215 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.55379225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34508488
PAW double counting = 34825.45706768 -34155.91558977
entropy T*S EENTRO = -0.03760843
eigenvalues EBANDS = -2581.42288366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13521650 eV
energy without entropy = -444.09760807 energy(sigma->0) = -444.12268035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1010313E-04 (-0.1011365E-06)
number of electron 325.9999973 magnetization
augmentation part 9.1575230 magnetization
Broyden mixing:
rms(total) = 0.18698E-03 rms(broyden)= 0.18629E-03
rms(prec ) = 0.19860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
7.4770 2.9130 2.9130 2.3751 1.5316 1.5316 1.5992 1.5992 1.1950 1.1950
1.1115 1.1115 1.1273 1.1273 0.5830 0.5830 0.3758 0.3758 0.9308 0.9308
1.0292 0.6234 0.6234 0.8173 0.8440 0.8440 0.7486 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.56087329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34500138
PAW double counting = 34825.31047874 -34155.76906039
entropy T*S EENTRO = -0.03756850
eigenvalues EBANDS = -2581.41570959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13522660 eV
energy without entropy = -444.09765810 energy(sigma->0) = -444.12270377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3575537E-05 (-0.3102056E-07)
number of electron 325.9999973 magnetization
augmentation part 9.1575230 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22468.11063085
-Hartree energ DENC = -37172.56661129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34513306
PAW double counting = 34825.46380775 -34155.92238948
entropy T*S EENTRO = -0.03754803
eigenvalues EBANDS = -2581.41012724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13523018 eV
energy without entropy = -444.09768215 energy(sigma->0) = -444.12271417
--------------------------------------------------------------------------------------------------------
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 -89.7481 2 -89.7812 3 -89.7477 4 -89.7485 5 -89.8785
6 -89.8953 7 -89.6154 8 -90.0934 9 -89.6142 10 -90.0863
11 -90.3604 12 -89.7209 13 -89.7530 14 -89.7308 15 -89.8080
16 -89.8739 17 -89.8779 18 -89.7281 19 -90.0824 20 -89.7476
21 -90.0944 22 -89.7463 23 -89.7941 24 -89.7487 25 -89.7483
26 -89.9814 27 -89.8818 28 -89.5851 29 -90.0973 30 -89.6126
31 -90.0861 32 -89.7254 33 -89.7527 34 -89.7266 35 -89.7985
36 -89.8187 37 -89.9550 38 -89.7550 39 -90.0830 40 -89.7564
41 -90.0928 42 -90.2446 43 -76.4992 44 -76.6857 45 -76.8782
46 -76.8795 47 -76.6113 48 -76.3686 49 -76.8802 50 -76.8818
51 -76.3752 52 -76.6532 53 -76.8723 54 -76.8778 55 -76.6573
56 -76.4673 57 -76.8790 58 -76.8750 59 -39.8820 60 -40.1831
61 -40.2153 62 -39.8302 63 -40.3262 64 -40.2117 65 -40.1883
66 -40.1793 67 -39.8141 68 -40.1905 69 -40.2124 70 -39.8261
71 -40.2150 72 -40.1822 73 -37.6818 74 -67.9083 75 -80.5621
76 -80.3773 77 -80.3386 78 -80.9170 79 -79.1699 80 -78.7323
E-fermi : -0.7896 XC(G=0): -5.5513 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1466 2.00000
2 -24.8935 2.00000
3 -24.4545 2.00000
4 -24.3285 2.00000
5 -22.7651 2.00000
6 -21.6191 2.00000
7 -21.5756 2.00000
8 -21.4674 2.00000
9 -21.0871 2.00000
10 -21.0864 2.00000
11 -21.0838 2.00000
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14 -20.8616 2.00000
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16 -20.6482 2.00000
17 -20.6467 2.00000
18 -20.6095 2.00000
19 -20.5860 2.00000
20 -20.5817 2.00000
21 -20.4977 2.00000
22 -20.3114 2.00000
23 -16.0020 2.00000
24 -12.2569 2.00000
25 -11.5793 2.00000
26 -11.2620 2.00000
27 -11.1792 2.00000
28 -10.8443 2.00000
29 -10.8308 2.00000
30 -10.6263 2.00000
31 -10.5183 2.00000
32 -10.3321 2.00000
33 -10.3080 2.00000
34 -10.2114 2.00000
35 -10.1987 2.00000
36 -10.1115 2.00000
37 -10.0883 2.00000
38 -9.9787 2.00000
39 -9.9448 2.00000
40 -9.9336 2.00000
41 -9.6151 2.00000
42 -9.5742 2.00000
43 -9.5381 2.00000
44 -9.5195 2.00000
45 -9.3934 2.00000
46 -9.2517 2.00000
47 -9.1707 2.00000
48 -9.0660 2.00000
49 -8.9774 2.00000
50 -8.7748 2.00000
51 -8.7371 2.00000
52 -8.6011 2.00000
53 -8.5673 2.00000
54 -8.3640 2.00000
55 -8.2295 2.00000
56 -8.0280 2.00000
57 -7.9580 2.00000
58 -7.8467 2.00000
59 -7.7040 2.00000
60 -7.6860 2.00000
61 -7.5792 2.00000
62 -7.5398 2.00000
63 -7.4738 2.00000
64 -7.4429 2.00000
65 -7.0392 2.00000
66 -6.9648 2.00000
67 -6.9558 2.00000
68 -6.8936 2.00000
69 -6.8608 2.00000
70 -6.8017 2.00000
71 -6.7779 2.00000
72 -6.7280 2.00000
73 -6.6738 2.00000
74 -6.6592 2.00000
75 -6.5849 2.00000
76 -6.5421 2.00000
77 -6.4135 2.00000
78 -6.2685 2.00000
79 -6.1956 2.00000
80 -6.1386 2.00000
81 -5.8939 2.00000
82 -5.7475 2.00000
83 -5.6971 2.00000
84 -5.6287 2.00000
85 -5.6236 2.00000
86 -5.6056 2.00000
87 -5.5278 2.00000
88 -5.5141 2.00000
89 -5.4627 2.00000
90 -5.3785 2.00000
91 -5.2660 2.00000
92 -5.2256 2.00000
93 -5.1236 2.00000
94 -5.0880 2.00000
95 -5.0116 2.00000
96 -4.9569 2.00000
97 -4.9054 2.00000
98 -4.9019 2.00000
99 -4.8697 2.00000
100 -4.8103 2.00000
101 -4.7531 2.00000
102 -4.6634 2.00000
103 -4.6491 2.00000
104 -4.6014 2.00000
105 -4.5923 2.00000
106 -4.5615 2.00000
107 -4.5386 2.00000
108 -4.5312 2.00000
109 -4.4629 2.00000
110 -4.4159 2.00000
111 -4.3922 2.00000
112 -4.3687 2.00000
113 -4.3303 2.00000
114 -4.2927 2.00000
115 -4.2863 2.00000
116 -4.2682 2.00000
117 -4.1103 2.00000
118 -4.0939 2.00000
119 -4.0124 2.00000
120 -4.0055 2.00000
121 -3.9674 2.00000
122 -3.9467 2.00000
123 -3.8878 2.00000
124 -3.6532 2.00000
125 -3.6250 2.00000
126 -3.6123 2.00000
127 -3.5946 2.00000
128 -3.4930 2.00000
129 -3.4365 2.00000
130 -3.3893 2.00000
131 -3.3749 2.00000
132 -3.3429 2.00000
133 -3.3380 2.00000
134 -3.2854 2.00000
135 -3.0937 2.00000
136 -3.0548 2.00000
137 -2.9505 2.00000
138 -2.5475 2.00000
139 -2.5282 2.00000
140 -2.4474 2.00000
141 -2.3595 2.00000
142 -2.3353 2.00000
143 -2.2298 2.00000
144 -2.2243 2.00000
145 -2.2129 2.00000
146 -2.1865 2.00000
147 -2.1459 2.00000
148 -2.1352 2.00000
149 -2.1193 2.00000
150 -2.0643 2.00000
151 -2.0076 2.00000
152 -1.9633 2.00000
153 -1.8594 2.00000
154 -1.8544 2.00000
155 -1.8423 2.00000
156 -1.7084 2.00000
157 -1.6594 2.00000
158 -1.5524 2.00000
159 -1.5128 2.00000
160 -1.3508 2.00053
161 -1.1026 2.04934
162 -0.8790 1.67964
163 -0.7436 0.62191
164 -0.5552 -0.06999
165 0.4099 -0.00000
166 0.7273 -0.00000
167 0.7333 -0.00000
168 0.8024 -0.00000
169 0.8089 -0.00000
170 0.8143 -0.00000
171 0.9851 -0.00000
172 1.0100 -0.00000
173 1.0473 -0.00000
174 1.0988 -0.00000
175 1.1590 -0.00000
176 1.3025 -0.00000
177 1.3198 -0.00000
178 1.4679 -0.00000
179 1.6492 -0.00000
180 1.6830 -0.00000
181 1.7928 -0.00000
182 1.8002 -0.00000
183 2.1646 -0.00000
184 2.1720 -0.00000
185 2.2428 -0.00000
186 2.3226 -0.00000
187 2.3374 -0.00000
188 2.3748 -0.00000
189 2.4925 -0.00000
190 2.5422 -0.00000
191 2.5641 -0.00000
192 2.5857 -0.00000
193 2.6170 -0.00000
194 2.6498 -0.00000
195 2.6694 -0.00000
196 2.9064 -0.00000
197 2.9117 -0.00000
198 2.9744 -0.00000
199 3.0818 -0.00000
200 3.2452 -0.00000
201 3.2750 -0.00000
202 3.2783 -0.00000
203 3.2908 -0.00000
204 3.3058 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1455 2.00000
2 -24.8934 2.00000
3 -24.4538 2.00000
4 -24.3280 2.00000
5 -22.7647 2.00000
6 -21.4623 2.00000
7 -21.4594 2.00000
8 -21.4289 2.00000
9 -21.4265 2.00000
10 -21.3044 2.00000
11 -21.2827 2.00000
12 -20.7680 2.00000
13 -20.7652 2.00000
14 -20.7285 2.00000
15 -20.7249 2.00000
16 -20.6854 2.00000
17 -20.6475 2.00000
18 -20.6370 2.00000
19 -20.5721 2.00000
20 -20.5079 2.00000
21 -20.4811 2.00000
22 -20.4490 2.00000
23 -16.0014 2.00000
24 -11.7296 2.00000
25 -11.7223 2.00000
26 -11.1119 2.00000
27 -11.0863 2.00000
28 -10.8798 2.00000
29 -10.8389 2.00000
30 -10.7212 2.00000
31 -10.7110 2.00000
32 -10.6401 2.00000
33 -10.5255 2.00000
34 -10.4592 2.00000
35 -10.4117 2.00000
36 -10.2491 2.00000
37 -10.1970 2.00000
38 -10.1801 2.00000
39 -10.1421 2.00000
40 -9.6477 2.00000
41 -9.6210 2.00000
42 -9.5765 2.00000
43 -9.4950 2.00000
44 -9.4591 2.00000
45 -9.3605 2.00000
46 -9.3011 2.00000
47 -9.2974 2.00000
48 -9.2401 2.00000
49 -9.1861 2.00000
50 -8.6037 2.00000
51 -8.5678 2.00000
52 -8.5465 2.00000
53 -8.3523 2.00000
54 -8.3443 2.00000
55 -8.2684 2.00000
56 -8.1763 2.00000
57 -7.9494 2.00000
58 -7.8281 2.00000
59 -7.6679 2.00000
60 -7.4468 2.00000
61 -7.4394 2.00000
62 -7.3715 2.00000
63 -7.3505 2.00000
64 -7.2423 2.00000
65 -7.2294 2.00000
66 -6.9855 2.00000
67 -6.8820 2.00000
68 -6.7839 2.00000
69 -6.7554 2.00000
70 -6.6538 2.00000
71 -6.5910 2.00000
72 -6.5336 2.00000
73 -6.5068 2.00000
74 -6.3990 2.00000
75 -6.2653 2.00000
76 -5.9872 2.00000
77 -5.9233 2.00000
78 -5.8800 2.00000
79 -5.8369 2.00000
80 -5.7915 2.00000
81 -5.7363 2.00000
82 -5.7127 2.00000
83 -5.6265 2.00000
84 -5.5675 2.00000
85 -5.5184 2.00000
86 -5.4601 2.00000
87 -5.3995 2.00000
88 -5.3585 2.00000
89 -5.3341 2.00000
90 -5.2867 2.00000
91 -5.2777 2.00000
92 -5.2405 2.00000
93 -5.1851 2.00000
94 -5.1349 2.00000
95 -5.1145 2.00000
96 -5.0836 2.00000
97 -5.0292 2.00000
98 -4.9039 2.00000
99 -4.8869 2.00000
100 -4.8589 2.00000
101 -4.8484 2.00000
102 -4.8030 2.00000
103 -4.7882 2.00000
104 -4.7698 2.00000
105 -4.6936 2.00000
106 -4.6547 2.00000
107 -4.5758 2.00000
108 -4.5533 2.00000
109 -4.5241 2.00000
110 -4.4531 2.00000
111 -4.4387 2.00000
112 -4.4132 2.00000
113 -4.3660 2.00000
114 -4.3402 2.00000
115 -4.2358 2.00000
116 -4.2161 2.00000
117 -4.1823 2.00000
118 -4.1436 2.00000
119 -4.0967 2.00000
120 -4.0689 2.00000
121 -3.9641 2.00000
122 -3.9495 2.00000
123 -3.8686 2.00000
124 -3.8315 2.00000
125 -3.7955 2.00000
126 -3.7321 2.00000
127 -3.7211 2.00000
128 -3.6960 2.00000
129 -3.5794 2.00000
130 -3.5320 2.00000
131 -3.3553 2.00000
132 -3.3296 2.00000
133 -3.2865 2.00000
134 -3.2531 2.00000
135 -3.2304 2.00000
136 -3.1613 2.00000
137 -3.1555 2.00000
138 -2.9925 2.00000
139 -2.9812 2.00000
140 -2.9789 2.00000
141 -2.9437 2.00000
142 -2.9137 2.00000
143 -2.7979 2.00000
144 -2.7612 2.00000
145 -2.5944 2.00000
146 -2.5154 2.00000
147 -2.3369 2.00000
148 -2.2336 2.00000
149 -2.2305 2.00000
150 -2.1155 2.00000
151 -2.1100 2.00000
152 -2.0592 2.00000
153 -2.0488 2.00000
154 -1.9426 2.00000
155 -1.9419 2.00000
156 -1.8519 2.00000
157 -1.8224 2.00000
158 -1.8167 2.00000
159 -1.7490 2.00000
160 -1.7447 2.00000
161 -1.6232 2.00000
162 -1.5935 2.00000
163 -1.4899 2.00001
164 -0.7424 0.61303
165 0.4756 -0.00000
166 0.4812 -0.00000
167 0.9463 -0.00000
168 0.9494 -0.00000
169 1.6323 -0.00000
170 1.6625 -0.00000
171 1.7163 -0.00000
172 1.7217 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28406.40843-33849.15102 27910.78771 127.05996 -103.01884 -89.12354
Hartree 32840.14015-27561.33782 31893.81885 105.52967 -112.83064 -63.58077
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Total -4.4846754 -17.5412975 -19.8761814 -0.0056163 -1.2892692 -0.8603872
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.597E+01 0.642E-04 0.186E-03 0.379E-03
0.400E+02 -.856E+02 0.311E+02 -.451E+02 0.865E+02 -.355E+02 0.509E+01 -.911E+00 0.449E+01 0.235E-04 0.366E-04 0.256E-04
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0.375E+02 -.824E+02 0.294E+02 -.426E+02 0.833E+02 -.337E+02 0.513E+01 -.930E+00 0.441E+01 0.173E-03 0.452E-04 0.139E-03
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 0.409E-04 0.262E-04 0.578E-04
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0.347E+02 -.853E+02 -.334E+02 -.397E+02 0.864E+02 0.379E+02 0.505E+01 -.102E+01 -.445E+01 0.417E-04 0.395E-04 -.377E-04
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0.164E+02 -.128E+03 -.203E+02 -.167E+02 0.133E+03 0.205E+02 0.248E+00 -.555E+01 -.208E+00 0.105E-03 0.211E-03 -.130E-03
0.247E+02 -.470E+03 -.354E+02 -.259E+02 0.470E+03 0.367E+02 0.121E+01 -.265E+00 -.125E+01 0.224E-03 0.117E-02 -.248E-03
-.210E+03 -.754E+03 -.613E+02 0.251E+03 0.767E+03 0.543E+02 -.416E+02 -.137E+02 0.692E+01 -.144E-03 0.104E-02 -.506E-03
-.197E+02 -.754E+03 0.343E+03 0.273E+02 0.772E+03 -.387E+03 -.757E+01 -.176E+02 0.441E+02 0.381E-03 0.977E-03 0.814E-03
0.443E+02 -.785E+03 -.333E+03 -.536E+02 0.801E+03 0.376E+03 0.937E+01 -.168E+02 -.433E+02 0.534E-04 0.733E-03 -.778E-03
0.194E+03 -.743E+03 0.467E+02 -.233E+03 0.754E+03 -.393E+02 0.389E+02 -.119E+02 -.760E+01 -.297E-03 0.104E-02 0.332E-03
0.117E+03 -.844E+03 -.171E+03 -.121E+03 0.858E+03 0.176E+03 0.412E+01 -.132E+02 -.593E+01 0.145E-02 0.147E-03 -.165E-02
-.178E+03 -.744E+03 0.260E+03 0.184E+03 0.744E+03 -.268E+03 -.592E+01 0.401E+00 0.813E+01 -.237E-03 0.941E-03 0.797E-03
-----------------------------------------------------------------------------------------------
-.664E+02 0.117E+02 0.125E+02 0.000E+00 -.171E-11 0.114E-12 0.664E+02 -.117E+02 -.125E+02 0.303E-02 0.118E-01 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50097 7.77837 0.68279 0.002285 -0.007316 -0.002388
6.50408 9.75403 4.81843 0.008097 0.003361 0.015981
0.75336 7.77548 2.09043 0.001780 -0.000165 0.009492
0.75495 9.70353 3.44489 0.007430 0.009879 -0.003687
6.55735 13.70982 4.73093 0.016441 0.012504 0.016308
0.79706 13.61406 3.33560 -0.045459 -0.015731 -0.033796
6.50618 11.61071 0.70791 0.026880 0.045745 -0.029377
6.47504 5.80789 4.79169 0.001345 0.003284 -0.001473
0.76334 11.60887 2.09115 -0.001497 0.024271 0.016745
0.72668 5.78898 3.40233 0.002515 0.002524 -0.000167
2.54509 16.66043 5.73506 -0.035764 -0.186156 -0.079094
6.50432 7.79247 6.11848 -0.001897 -0.002117 -0.007052
6.50655 9.71545 10.17645 0.003161 0.015031 0.008075
0.75643 7.80349 7.51862 0.004548 0.013323 0.007423
0.76231 9.78283 8.80589 0.004733 0.029458 -0.023675
6.50642 13.60879 10.28253 0.012330 0.007483 0.033313
0.76387 13.71372 8.92469 0.068223 0.354979 -0.150337
6.51458 11.75245 6.09088 0.001895 0.002591 0.035300
6.47536 5.78764 10.21606 -0.002037 0.001073 0.000603
0.75931 11.78259 7.51196 0.005947 -0.039955 -0.028951
0.72838 5.80959 8.83121 0.000929 0.003503 -0.000069
2.66970 7.77786 0.68328 -0.002726 -0.005095 -0.002703
2.67439 9.75207 4.81430 -0.010362 0.026280 0.034203
4.58556 7.77830 2.08986 -0.002876 -0.011169 0.005460
4.59167 9.70416 3.44520 -0.008978 0.019016 -0.007915
2.71773 13.68184 4.70525 -0.025690 0.054593 0.045699
4.64080 13.63980 3.34926 0.046848 -0.029217 -0.049616
2.68663 11.60800 0.72022 -0.009844 -0.002144 -0.001873
2.64340 5.80192 4.78996 0.000749 0.011110 0.001988
4.60208 11.62303 2.11028 0.017284 0.020758 -0.019954
4.55947 5.79229 3.40222 0.001840 -0.002687 0.002982
2.67041 7.78804 6.11690 0.003477 0.019500 -0.015336
2.67869 9.71806 10.18182 -0.004528 -0.000771 0.000581
4.58697 7.79797 7.51519 -0.001770 0.002970 0.010639
4.59183 9.77330 8.80243 -0.006662 -0.007622 -0.008911
2.66949 13.59487 10.30315 0.048807 -0.029757 0.050611
4.57407 13.67406 8.92190 0.017808 -0.003933 0.027142
2.67827 11.75147 6.09684 -0.009539 -0.043371 0.029380
2.64359 5.78699 10.21717 0.002132 0.000353 -0.002538
4.59785 11.76127 7.50432 -0.015352 -0.034798 -0.023321
4.55920 5.80633 8.83086 0.001779 0.004851 -0.002479
4.58009 16.70112 8.04858 0.048882 -0.087578 0.091521
2.74263 15.03525 5.63866 -0.099954 -0.083861 0.077711
0.85595 14.93223 2.29206 0.003553 0.010857 0.019404
2.55900 4.50370 5.86479 0.002581 0.000982 -0.003077
0.64110 4.48035 2.34009 0.001160 -0.006890 0.003482
2.77758 14.90989 0.50533 0.004451 0.001141 -0.008765
0.98481 15.17864 8.16400 0.172832 -0.594938 0.241695
2.55771 4.48149 0.44560 0.002074 -0.007279 -0.002480
0.64343 4.52299 7.74291 0.002823 -0.008333 0.004284
6.53823 15.04805 5.70129 -0.035721 -0.074982 -0.015375
4.70715 14.93972 2.28786 0.003699 0.008992 0.021029
6.38949 4.51109 5.86798 0.001296 -0.005933 -0.002875
4.47497 4.48422 2.33943 0.001248 -0.008884 0.002647
6.60446 14.92827 0.48373 0.003326 0.019644 -0.007045
4.55658 15.06278 8.05001 -0.026546 -0.036577 0.022121
6.39039 4.48254 0.44485 0.000550 -0.008894 -0.002725
4.47396 4.51732 7.74524 0.003289 -0.006572 0.004435
0.09199 15.03075 1.63800 -0.012104 -0.020037 0.005901
7.15036 4.42615 6.51951 0.001910 0.002103 0.000232
1.40022 4.39037 1.68902 0.001618 0.001391 -0.001511
2.01074 15.03355 1.14964 -0.010924 0.008990 0.013949
0.26352 15.78346 7.93104 -0.355492 0.174667 0.000280
7.14893 4.39303 1.09689 0.002209 0.001019 0.001508
1.40568 4.43289 7.09373 0.002038 -0.000398 -0.002439
7.23076 15.74187 5.65455 -0.025416 0.043008 -0.048018
3.93428 15.04079 1.64339 -0.009395 -0.003507 0.014148
3.31912 4.41792 6.51678 0.002846 0.004088 0.000832
5.23346 4.39413 1.68760 0.002586 0.001764 -0.001520
5.84130 15.04326 1.13759 -0.010352 -0.003067 -0.004927
3.31681 4.39260 1.09689 0.002167 0.001144 0.002782
5.23565 4.43041 7.09484 0.002212 0.000501 -0.001470
3.42163 18.39291 7.00249 -0.051626 -0.237517 0.029213
3.47299 17.32109 6.95544 -0.037338 -0.266025 0.116649
6.12889 17.09125 7.81586 -0.117204 0.001468 -0.049204
2.77733 17.19820 4.24996 0.018191 0.125825 0.070908
4.28076 17.23223 9.52777 0.038731 -0.040735 0.006237
0.95569 16.92694 5.98062 0.129455 -0.030502 -0.160022
3.41723 19.86570 7.03174 0.282482 0.258633 -0.398777
4.40179 19.37459 5.62060 -0.070421 0.599852 0.102050
-----------------------------------------------------------------------------------
total drift: 0.011617 -0.003169 0.000212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1352301762 eV
energy without entropy= -444.0976821469 energy(sigma->0) = -444.12271417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.792
6 0.710 0.925 0.152 1.786
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.711 0.924 0.151 1.786
17 0.705 0.917 0.160 1.782
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.718
26 0.704 0.920 0.170 1.793
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.929 0.153 1.792
37 0.703 0.920 0.172 1.796
38 0.725 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.483 2.064
43 1.236 2.974 0.005 4.215
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.976 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.005 0.000 0.139
74 0.963 2.265 0.008 3.236
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.754 0.005 5.230
79 1.499 3.575 0.002 5.077
80 1.502 3.552 0.002 5.056
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
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): 812.510
User time (sec): 810.494
System time (sec): 2.016
Elapsed time (sec): 812.585
Maximum memory used (kb): 1578304.
Average memory used (kb): N/A
Minor page faults: 187841
Major page faults: 0
Voluntary context switches: 9041