./iterations/neb0_image02_iter40_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 2024.09.29 03:35:21
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 = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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 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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 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 = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.74 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.721- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.01 71 1.01 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.491 0.392- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.427 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.572 0.511 0.522- 5 1.10
57 0.599 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.438 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.01
72 0.544 0.241 0.192- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360095740 0.551380080 0.413667220
0.355619640 0.439545000 0.559057620
0.452867580 0.481811770 0.394858140
0.630732780 0.641144780 0.349320250
0.598583290 0.546803440 0.501604140
0.643321270 0.746696360 0.502972740
0.336685450 0.524782660 0.524304430
0.421699060 0.562124910 0.409473180
0.231368770 0.527599750 0.558502770
0.189322310 0.441270740 0.700210270
0.212154440 0.381959380 0.517669390
0.587596200 0.578724380 0.386660120
0.625093720 0.729660600 0.385825970
0.582038980 0.453876170 0.246492650
0.550948460 0.319418230 0.313120190
0.649141180 0.350544230 0.314981570
0.349903570 0.581603770 0.600292350
0.281771140 0.523065040 0.517084060
0.434666380 0.597044590 0.508395480
0.434842610 0.613506110 0.326444410
0.537436870 0.614724970 0.381066180
0.588219210 0.514234830 0.319454200
0.570243290 0.744472470 0.374432050
0.652822440 0.779069480 0.315944820
0.211743460 0.449635640 0.592762610
0.206129360 0.403199990 0.407269520
0.138879520 0.480193670 0.720503170
0.594643000 0.375802150 0.289629450
0.690145480 0.396791000 0.263822780
0.527073800 0.276292930 0.226013130
0.350100440 0.515624240 0.361355480
0.344496230 0.599746430 0.396624580
0.379779150 0.599877540 0.590798280
0.346903560 0.401027930 0.509674950
0.339859500 0.425740730 0.622703900
0.391933960 0.438317420 0.569081870
0.488949490 0.491348340 0.391841040
0.443301900 0.457515180 0.331848820
0.446629460 0.446299520 0.449382550
0.465425080 0.611574650 0.514467200
0.466857420 0.615752480 0.315288690
0.229738610 0.571944070 0.638714350
0.202475760 0.555808550 0.486845050
0.182659680 0.368135390 0.714507000
0.220858890 0.470477690 0.766333850
0.255424390 0.345260180 0.523456720
0.174525610 0.337371430 0.544318270
0.233144690 0.417799040 0.371280330
0.178143440 0.426618190 0.385063940
0.138074990 0.529822370 0.735370750
0.110839250 0.466423170 0.686966090
0.664137180 0.622806120 0.368070230
0.629965390 0.641977730 0.275666910
0.539938330 0.663787890 0.376552080
0.630697990 0.520249510 0.504496130
0.572479610 0.511313860 0.522035930
0.599494570 0.587404700 0.551101440
0.638074450 0.799474970 0.521173660
0.678914380 0.735278360 0.512325810
0.624339990 0.716161150 0.550755350
0.559800580 0.790323190 0.371466150
0.670773570 0.814696390 0.341023000
0.534426530 0.451774940 0.217733850
0.611303550 0.469971940 0.169098490
0.570913360 0.268720960 0.374326360
0.514131650 0.357283820 0.356448120
0.658428330 0.356635540 0.412454380
0.653045740 0.279110400 0.286840060
0.703595870 0.437522440 0.294141490
0.693208680 0.399640350 0.196349500
0.504847790 0.299417560 0.185395080
0.544494260 0.240920780 0.192339080
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36009574 0.55138008 0.41366722
0.35561964 0.43954500 0.55905762
0.45286758 0.48181177 0.39485814
0.63073278 0.64114478 0.34932025
0.59858329 0.54680344 0.50160414
0.64332127 0.74669636 0.50297274
0.33668545 0.52478266 0.52430443
0.42169906 0.56212491 0.40947318
0.23136877 0.52759975 0.55850277
0.18932231 0.44127074 0.70021027
0.21215444 0.38195938 0.51766939
0.58759620 0.57872438 0.38666012
0.62509372 0.72966060 0.38582597
0.58203898 0.45387617 0.24649265
0.55094846 0.31941823 0.31312019
0.64914118 0.35054423 0.31498157
0.34990357 0.58160377 0.60029235
0.28177114 0.52306504 0.51708406
0.43466638 0.59704459 0.50839548
0.43484261 0.61350611 0.32644441
0.53743687 0.61472497 0.38106618
0.58821921 0.51423483 0.31945420
0.57024329 0.74447247 0.37443205
0.65282244 0.77906948 0.31594482
0.21174346 0.44963564 0.59276261
0.20612936 0.40319999 0.40726952
0.13887952 0.48019367 0.72050317
0.59464300 0.37580215 0.28962945
0.69014548 0.39679100 0.26382278
0.52707380 0.27629293 0.22601313
0.35010044 0.51562424 0.36135548
0.34449623 0.59974643 0.39662458
0.37977915 0.59987754 0.59079828
0.34690356 0.40102793 0.50967495
0.33985950 0.42574073 0.62270390
0.39193396 0.43831742 0.56908187
0.48894949 0.49134834 0.39184104
0.44330190 0.45751518 0.33184882
0.44662946 0.44629952 0.44938255
0.46542508 0.61157465 0.51446720
0.46685742 0.61575248 0.31528869
0.22973861 0.57194407 0.63871435
0.20247576 0.55580855 0.48684505
0.18265968 0.36813539 0.71450700
0.22085889 0.47047769 0.76633385
0.25542439 0.34526018 0.52345672
0.17452561 0.33737143 0.54431827
0.23314469 0.41779904 0.37128033
0.17814344 0.42661819 0.38506394
0.13807499 0.52982237 0.73537075
0.11083925 0.46642317 0.68696609
0.66413718 0.62280612 0.36807023
0.62996539 0.64197773 0.27566691
0.53993833 0.66378789 0.37655208
0.63069799 0.52024951 0.50449613
0.57247961 0.51131386 0.52203593
0.59949457 0.58740470 0.55110144
0.63807445 0.79947497 0.52117366
0.67891438 0.73527836 0.51232581
0.62433999 0.71616115 0.55075535
0.55980058 0.79032319 0.37146615
0.67077357 0.81469639 0.34102300
0.53442653 0.45177494 0.21773385
0.61130355 0.46997194 0.16909849
0.57091336 0.26872096 0.37432636
0.51413165 0.35728382 0.35644812
0.65842833 0.35663554 0.41245438
0.65304574 0.27911040 0.28684006
0.70359587 0.43752244 0.29414149
0.69320868 0.39964035 0.19634950
0.50484779 0.29941756 0.18539508
0.54449426 0.24092078 0.19233908
position of ions in cartesian coordinates (Angst):
10.80287220 11.02760160 6.20500830
10.66858920 8.79090000 8.38586430
13.58602740 9.63623540 5.92287210
18.92198340 12.82289560 5.23980375
17.95749870 10.93606880 7.52406210
19.29963810 14.93392720 7.54459110
10.10056350 10.49565320 7.86456645
12.65097180 11.24249820 6.14209770
6.94106310 10.55199500 8.37754155
5.67966930 8.82541480 10.50315405
6.36463320 7.63918760 7.76504085
17.62788600 11.57448760 5.79990180
18.75281160 14.59321200 5.78738955
17.46116940 9.07752340 3.69738975
16.52845380 6.38836460 4.69680285
19.47423540 7.01088460 4.72472355
10.49710710 11.63207540 9.00438525
8.45313420 10.46130080 7.75626090
13.03999140 11.94089180 7.62593220
13.04527830 12.27012220 4.89666615
16.12310610 12.29449940 5.71599270
17.64657630 10.28469660 4.79181300
17.10729870 14.88944940 5.61648075
19.58467320 15.58138960 4.73917230
6.35230380 8.99271280 8.89143915
6.18388080 8.06399980 6.10904280
4.16638560 9.60387340 10.80754755
17.83929000 7.51604300 4.34444175
20.70436440 7.93582000 3.95734170
15.81221400 5.52585860 3.39019695
10.50301320 10.31248480 5.42033220
10.33488690 11.99492860 5.94936870
11.39337450 11.99755080 8.86197420
10.40710680 8.02055860 7.64512425
10.19578500 8.51481460 9.34055850
11.75801880 8.76634840 8.53622805
14.66848470 9.82696680 5.87761560
13.29905700 9.15030360 4.97773230
13.39888380 8.92599040 6.74073825
13.96275240 12.23149300 7.71700800
14.00572260 12.31504960 4.72933035
6.89215830 11.43888140 9.58071525
6.07427280 11.11617100 7.30267575
5.47979040 7.36270780 10.71760500
6.62576670 9.40955380 11.49500775
7.66273170 6.90520360 7.85185080
5.23576830 6.74742860 8.16477405
6.99434070 8.35598080 5.56920495
5.34430320 8.53236380 5.77595910
4.14224970 10.59644740 11.03056125
3.32517750 9.32846340 10.30449135
19.92411540 12.45612240 5.52105345
18.89896170 12.83955460 4.13500365
16.19814990 13.27575780 5.64828120
18.92093970 10.40499020 7.56744195
17.17438830 10.22627720 7.83053895
17.98483710 11.74809400 8.26652160
19.14223350 15.98949940 7.81760490
20.36743140 14.70556720 7.68488715
18.73019970 14.32322300 8.26133025
16.79401740 15.80646380 5.57199225
20.12320710 16.29392780 5.11534500
16.03279590 9.03549880 3.26600775
18.33910650 9.39943880 2.53647735
17.12740080 5.37441920 5.61489540
15.42394950 7.14567640 5.34672180
19.75284990 7.13271080 6.18681570
19.59137220 5.58220800 4.30260090
21.10787610 8.75044880 4.41212235
20.79626040 7.99280700 2.94524250
15.14543370 5.98835120 2.78092620
16.33482780 4.81841560 2.88508620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509997E+04 (-0.4352199E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21112.11081986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86416612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00254903
eigenvalues EBANDS = -1041.70322121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.99713082 eV
energy without entropy = 1509.99967985 energy(sigma->0) = 1509.99798050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255636E+04 (-0.1178627E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21112.11081986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86416612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03257893
eigenvalues EBANDS = -2297.37449669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.36098330 eV
energy without entropy = 254.32840437 energy(sigma->0) = 254.35012366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087977E+03 (-0.6047204E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21112.11081986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86416612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01971744
eigenvalues EBANDS = -2906.15937388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.43675538 eV
energy without entropy = -354.45647282 energy(sigma->0) = -354.44332786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877950E+02 (-0.7845238E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21112.11081986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86416612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03359723
eigenvalues EBANDS = -2984.95275692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21625863 eV
energy without entropy = -433.24985586 energy(sigma->0) = -433.22745771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859891E+01 (-0.1856774E+01)
number of electron 183.9999937 magnetization
augmentation part 8.2888284 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21112.11081986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86416612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03384222
eigenvalues EBANDS = -2986.81289266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07614938 eV
energy without entropy = -435.10999159 energy(sigma->0) = -435.08743012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587372E+02 (-0.1489598E+02)
number of electron 183.9999953 magnetization
augmentation part 6.4054144 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21538.10619870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17873623
PAW double counting = 10127.55956162 -9982.06614190
entropy T*S EENTRO = 0.04359558
eigenvalues EBANDS = -2535.15329086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20242983 eV
energy without entropy = -389.24602541 energy(sigma->0) = -389.21696169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3454533E+01 (-0.1251743E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1095399 magnetization
Broyden mixing:
rms(total) = 0.10372E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.10620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21678.30096266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38943424
PAW double counting = 15049.79950614 -14905.03951869
entropy T*S EENTRO = 0.04839231
eigenvalues EBANDS = -2398.98605597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74789643 eV
energy without entropy = -385.79628874 energy(sigma->0) = -385.76402720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412619E+01 (-0.2211556E+00)
number of electron 183.9999954 magnetization
augmentation part 6.2062837 magnetization
Broyden mixing:
rms(total) = 0.42244E+00 rms(broyden)= 0.42239E+00
rms(prec ) = 0.44100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.3003 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21749.14041473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34310296
PAW double counting = 17258.23724384 -17113.69631457
entropy T*S EENTRO = 0.02920950
eigenvalues EBANDS = -2330.44941264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33527742 eV
energy without entropy = -384.36448692 energy(sigma->0) = -384.34501392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5564669E+00 (-0.8101944E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1765766 magnetization
Broyden mixing:
rms(total) = 0.12568E+00 rms(broyden)= 0.12538E+00
rms(prec ) = 0.14501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
2.3141 1.0568 1.0568 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21832.87685319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63224409
PAW double counting = 18961.35871224 -18817.13124639
entropy T*S EENTRO = 0.03999116
eigenvalues EBANDS = -2250.14296660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77881047 eV
energy without entropy = -383.81880163 energy(sigma->0) = -383.79214086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4200606E-01 (-0.4881216E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1668002 magnetization
Broyden mixing:
rms(total) = 0.83687E-01 rms(broyden)= 0.83376E-01
rms(prec ) = 0.10028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.2527 1.4467 1.0422 1.0422 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21847.51518897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01102888
PAW double counting = 19007.71967403 -18863.46173163
entropy T*S EENTRO = 0.03621236
eigenvalues EBANDS = -2235.86810730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73680441 eV
energy without entropy = -383.77301677 energy(sigma->0) = -383.74887519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3377862E-01 (-0.2550112E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1647968 magnetization
Broyden mixing:
rms(total) = 0.67329E-01 rms(broyden)= 0.67261E-01
rms(prec ) = 0.82112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.2637 1.3852 0.9955 0.9955 0.6694 0.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21862.78470561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27858607
PAW double counting = 18999.68784931 -18855.36765928
entropy T*S EENTRO = 0.04033668
eigenvalues EBANDS = -2220.89874116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70302578 eV
energy without entropy = -383.74336246 energy(sigma->0) = -383.71647134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1064979E-01 (-0.5798509E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1639849 magnetization
Broyden mixing:
rms(total) = 0.57422E-01 rms(broyden)= 0.57331E-01
rms(prec ) = 0.71594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.1361 2.1361 1.1182 1.1182 0.8109 0.8109 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21869.47956797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40585116
PAW double counting = 19000.83434367 -18856.49923647
entropy T*S EENTRO = 0.04360891
eigenvalues EBANDS = -2214.33868349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69237599 eV
energy without entropy = -383.73598490 energy(sigma->0) = -383.70691229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1281723E-01 (-0.1340929E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1625743 magnetization
Broyden mixing:
rms(total) = 0.91802E-01 rms(broyden)= 0.91435E-01
rms(prec ) = 0.10253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.5006 2.5006 1.1372 1.1372 0.9869 0.6241 0.6241 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21889.74264984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74345163
PAW double counting = 18977.95156337 -18833.55932259
entropy T*S EENTRO = 0.04421787
eigenvalues EBANDS = -2194.45812741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67955876 eV
energy without entropy = -383.72377663 energy(sigma->0) = -383.69429805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1222865E-01 (-0.2074527E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1625409 magnetization
Broyden mixing:
rms(total) = 0.32928E-01 rms(broyden)= 0.32227E-01
rms(prec ) = 0.40648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.6524 2.6524 1.0618 1.0618 1.0089 1.0089 0.5749 0.5749 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21900.80045462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90647108
PAW double counting = 18969.80948239 -18825.38658956
entropy T*S EENTRO = 0.04483479
eigenvalues EBANDS = -2183.58238240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66733011 eV
energy without entropy = -383.71216489 energy(sigma->0) = -383.68227504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3454002E-02 (-0.1111124E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1602422 magnetization
Broyden mixing:
rms(total) = 0.22788E-01 rms(broyden)= 0.22757E-01
rms(prec ) = 0.29908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
3.0497 2.5757 1.1805 1.1805 1.0318 1.0318 0.8555 0.5636 0.5636 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21909.36465255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03102728
PAW double counting = 18964.18365443 -18819.75383833
entropy T*S EENTRO = 0.04513370
eigenvalues EBANDS = -2175.15341685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67078411 eV
energy without entropy = -383.71591781 energy(sigma->0) = -383.68582868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7738789E-02 (-0.4322470E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1589371 magnetization
Broyden mixing:
rms(total) = 0.15326E-01 rms(broyden)= 0.15262E-01
rms(prec ) = 0.20565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
3.5473 2.5039 1.5348 1.5348 1.0199 1.0199 0.9619 0.8335 0.5635 0.5635
0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21918.77606809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12883491
PAW double counting = 18950.40097160 -18805.96265437
entropy T*S EENTRO = 0.04691437
eigenvalues EBANDS = -2165.85782953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67852290 eV
energy without entropy = -383.72543727 energy(sigma->0) = -383.69416102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1186457E-01 (-0.6735539E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1578717 magnetization
Broyden mixing:
rms(total) = 0.16356E-01 rms(broyden)= 0.16267E-01
rms(prec ) = 0.19256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
4.3878 2.5344 2.3121 1.2461 0.9805 0.9805 0.9946 0.9946 0.5594 0.5594
0.6548 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21927.49941950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19355918
PAW double counting = 18938.88915613 -18794.44880115
entropy T*S EENTRO = 0.04938588
eigenvalues EBANDS = -2157.21557624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69038747 eV
energy without entropy = -383.73977335 energy(sigma->0) = -383.70684943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8595982E-02 (-0.3881507E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1585875 magnetization
Broyden mixing:
rms(total) = 0.20171E-01 rms(broyden)= 0.20129E-01
rms(prec ) = 0.23116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
4.4347 2.5159 2.3087 1.2571 0.9862 0.9862 0.9890 0.9890 0.5614 0.5614
0.6270 0.3688 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21933.12392256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21663183
PAW double counting = 18930.31627229 -18785.87313792
entropy T*S EENTRO = 0.05403185
eigenvalues EBANDS = -2151.63016715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69898345 eV
energy without entropy = -383.75301530 energy(sigma->0) = -383.71699407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9004069E-03 (-0.1543767E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1584919 magnetization
Broyden mixing:
rms(total) = 0.13891E-01 rms(broyden)= 0.13883E-01
rms(prec ) = 0.16419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
4.4617 2.5214 2.3561 1.2463 0.9789 0.9789 0.9875 0.9875 0.6252 0.5574
0.5574 0.3691 0.3900 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21933.50126916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21655391
PAW double counting = 18931.20009752 -18786.75664055
entropy T*S EENTRO = 0.05507706
eigenvalues EBANDS = -2151.25501085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69988386 eV
energy without entropy = -383.75496092 energy(sigma->0) = -383.71824288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6526734E-03 (-0.1064051E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1585129 magnetization
Broyden mixing:
rms(total) = 0.14991E-01 rms(broyden)= 0.14990E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
4.4575 2.5348 2.3432 1.2486 0.9765 0.9765 0.9873 0.9873 0.6398 0.5594
0.5594 0.5665 0.5665 0.3690 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21933.72486372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21719590
PAW double counting = 18932.37909323 -18787.93560463
entropy T*S EENTRO = 0.05532028
eigenvalues EBANDS = -2151.03298581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70053653 eV
energy without entropy = -383.75585681 energy(sigma->0) = -383.71897663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6437896E-03 (-0.4104562E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1584844 magnetization
Broyden mixing:
rms(total) = 0.15050E-01 rms(broyden)= 0.15050E-01
rms(prec ) = 0.17719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
4.4658 2.5239 2.3493 0.6838 1.2452 0.9816 0.9816 0.9873 0.9873 0.6007
0.6007 0.5594 0.5594 0.6376 0.3693 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21933.87805953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21620874
PAW double counting = 18933.46114302 -18789.01730882
entropy T*S EENTRO = 0.05593780
eigenvalues EBANDS = -2150.88040975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70118032 eV
energy without entropy = -383.75711812 energy(sigma->0) = -383.71982626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1248445E-02 (-0.2136740E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1585046 magnetization
Broyden mixing:
rms(total) = 0.16212E-01 rms(broyden)= 0.16211E-01
rms(prec ) = 0.18907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
4.5313 2.4684 2.4684 1.6985 1.6985 1.1638 0.9953 0.9953 1.0057 1.0057
0.7678 0.7678 0.5638 0.5638 0.3692 0.6650 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21934.20705416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21486454
PAW double counting = 18935.79169845 -18791.34736697
entropy T*S EENTRO = 0.05715470
eigenvalues EBANDS = -2150.55303353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70242877 eV
energy without entropy = -383.75958347 energy(sigma->0) = -383.72148034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1484945E-02 (-0.9746263E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1585139 magnetization
Broyden mixing:
rms(total) = 0.13506E-01 rms(broyden)= 0.13501E-01
rms(prec ) = 0.15889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
4.6959 2.2764 2.2764 2.4828 2.4733 0.8738 0.8738 1.1634 0.9986 0.9986
0.9832 0.9832 0.5637 0.5637 0.3692 0.6305 0.6305 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21935.16490855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21822674
PAW double counting = 18937.09258593 -18792.64853539
entropy T*S EENTRO = 0.05949823
eigenvalues EBANDS = -2149.60208888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70391371 eV
energy without entropy = -383.76341194 energy(sigma->0) = -383.72374646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1450609E-02 (-0.6597170E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1585332 magnetization
Broyden mixing:
rms(total) = 0.13290E-01 rms(broyden)= 0.13285E-01
rms(prec ) = 0.15550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
4.6438 2.4782 2.4782 2.4603 2.4603 0.9264 0.9264 1.1670 0.9957 0.9957
0.9831 0.9831 0.5643 0.5643 0.6761 0.6031 0.6031 0.3692 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.14402428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22145590
PAW double counting = 18936.76058585 -18792.31614273
entropy T*S EENTRO = 0.06147314
eigenvalues EBANDS = -2148.63002040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70536432 eV
energy without entropy = -383.76683746 energy(sigma->0) = -383.72585537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3936948E-03 (-0.2915905E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1585371 magnetization
Broyden mixing:
rms(total) = 0.12114E-01 rms(broyden)= 0.12113E-01
rms(prec ) = 0.14301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
4.6754 2.5505 2.5505 2.4802 2.4215 0.8906 0.8906 1.1692 1.0106 1.0106
0.9758 0.9554 0.5637 0.5637 0.6670 0.5811 0.5811 0.3692 0.4355 0.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.30553272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22153834
PAW double counting = 18937.33477202 -18792.89027227
entropy T*S EENTRO = 0.06205956
eigenvalues EBANDS = -2148.46963114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70575802 eV
energy without entropy = -383.76781757 energy(sigma->0) = -383.72644454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1840605E-04 (-0.2112428E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1585473 magnetization
Broyden mixing:
rms(total) = 0.11874E-01 rms(broyden)= 0.11873E-01
rms(prec ) = 0.14085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
4.8807 2.6823 2.0071 2.0071 2.5388 2.4298 1.2426 1.2426 1.1920 1.0255
1.0255 0.9893 0.5642 0.5642 0.7338 0.7338 0.3692 0.7330 0.7330 0.7074
0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.38973655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22173500
PAW double counting = 18936.68861578 -18792.24395759
entropy T*S EENTRO = 0.06227900
eigenvalues EBANDS = -2148.38598346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70573961 eV
energy without entropy = -383.76801861 energy(sigma->0) = -383.72649928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2015342E-02 (-0.9455722E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1582734 magnetization
Broyden mixing:
rms(total) = 0.92293E-02 rms(broyden)= 0.91966E-02
rms(prec ) = 0.10378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
5.3038 3.9855 2.5309 1.7013 1.7013 2.0670 1.5865 1.2796 1.2796 1.1321
1.1321 1.0013 0.8581 0.8581 0.5642 0.5642 0.6351 0.6351 0.3692 0.7113
0.7113 0.5747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.40647140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21892840
PAW double counting = 18943.11261671 -18798.66678062
entropy T*S EENTRO = 0.05902985
eigenvalues EBANDS = -2148.36638611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70775495 eV
energy without entropy = -383.76678480 energy(sigma->0) = -383.72743157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1668745E-02 (-0.3229564E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1583613 magnetization
Broyden mixing:
rms(total) = 0.80348E-02 rms(broyden)= 0.80028E-02
rms(prec ) = 0.93458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
5.3195 5.5568 2.7115 1.7308 1.7308 2.0373 2.0373 1.0442 1.0442 1.1244
1.1244 1.0191 1.0191 0.5642 0.5642 0.6660 0.6660 0.7871 0.7871 0.3692
0.7236 0.5822 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.48884914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21555377
PAW double counting = 18940.98522971 -18796.53642774
entropy T*S EENTRO = 0.05677139
eigenvalues EBANDS = -2148.28300989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70942370 eV
energy without entropy = -383.76619509 energy(sigma->0) = -383.72834750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2243468E-02 (-0.1464325E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1578626 magnetization
Broyden mixing:
rms(total) = 0.11276E-01 rms(broyden)= 0.11266E-01
rms(prec ) = 0.12400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
7.2381 5.8913 2.8115 2.1596 2.1596 1.6772 1.6772 0.9160 0.9160 1.1838
1.1838 1.0041 1.0041 0.7917 0.7917 0.8777 0.5642 0.5642 0.3692 0.6981
0.6981 0.5754 0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21936.21375203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21145856
PAW double counting = 18939.06095672 -18794.61340641
entropy T*S EENTRO = 0.05400491
eigenvalues EBANDS = -2148.55223713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71166717 eV
energy without entropy = -383.76567208 energy(sigma->0) = -383.72966880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1263915E-02 (-0.1444730E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1580371 magnetization
Broyden mixing:
rms(total) = 0.14544E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.15824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
6.0834 4.8645 2.8250 2.1393 2.1393 1.7161 1.7161 0.6585 1.0369 1.0369
1.1495 1.1495 1.0246 1.0246 0.5642 0.5642 0.8435 0.7308 0.7308 0.3692
0.6380 0.6380 0.6786 0.6786 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21935.47206268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20585521
PAW double counting = 18938.39802592 -18793.94996997
entropy T*S EENTRO = 0.05209459
eigenvalues EBANDS = -2149.28818237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71293108 eV
energy without entropy = -383.76502567 energy(sigma->0) = -383.73029595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3313820E-04 (-0.3009762E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1582311 magnetization
Broyden mixing:
rms(total) = 0.10801E-01 rms(broyden)= 0.10793E-01
rms(prec ) = 0.11987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
6.2359 2.8463 2.8463 2.8264 2.3518 1.6526 1.6526 1.3807 1.3807 1.0526
1.0526 1.2154 0.9538 0.9538 0.8147 0.8147 0.8607 0.5642 0.5642 0.6457
0.6457 0.6662 0.6662 0.3692 0.5483 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21937.38939610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21236808
PAW double counting = 18937.91232933 -18793.46486434
entropy T*S EENTRO = 0.05708917
eigenvalues EBANDS = -2147.38173230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71289794 eV
energy without entropy = -383.76998711 energy(sigma->0) = -383.73192767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3774662E-03 (-0.3977659E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1584291 magnetization
Broyden mixing:
rms(total) = 0.10419E-01 rms(broyden)= 0.10395E-01
rms(prec ) = 0.11773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
6.2372 3.1417 3.1417 2.8279 2.3729 1.6090 1.6090 1.0347 1.0347 1.3555
1.3113 1.3113 0.9635 0.9635 0.8009 0.8009 0.8519 0.5642 0.5642 0.6503
0.6503 0.6605 0.6605 0.3692 0.5479 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21938.45409525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21742816
PAW double counting = 18939.22804345 -18794.78158203
entropy T*S EENTRO = 0.06190095
eigenvalues EBANDS = -2146.32552397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71252048 eV
energy without entropy = -383.77442143 energy(sigma->0) = -383.73315413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1084278E-04 (-0.1333701E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1581923 magnetization
Broyden mixing:
rms(total) = 0.11134E-01 rms(broyden)= 0.11130E-01
rms(prec ) = 0.12734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
6.2944 3.9825 3.9825 2.8806 2.3602 1.4955 1.4955 1.7592 1.0747 1.0747
1.2017 1.2017 0.9981 0.9981 0.8115 0.8115 0.5642 0.5642 0.6635 0.6635
0.7504 0.7504 0.3692 0.6483 0.5440 0.5440 0.4427 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21938.51412974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21846329
PAW double counting = 18939.02588134 -18794.58002989
entropy T*S EENTRO = 0.06226938
eigenvalues EBANDS = -2146.26627222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71250963 eV
energy without entropy = -383.77477901 energy(sigma->0) = -383.73326609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1129864E-03 (-0.8012429E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1583292 magnetization
Broyden mixing:
rms(total) = 0.12420E-01 rms(broyden)= 0.12404E-01
rms(prec ) = 0.13983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
6.3490 4.3232 4.3232 2.8648 2.3679 1.4682 1.4682 1.7361 1.0695 1.0695
1.1976 1.1976 0.9979 0.9979 0.8198 0.8198 0.7398 0.7398 0.5642 0.5642
0.6489 0.6489 0.5380 0.5380 0.6541 0.3692 0.5257 0.4994 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21939.57233556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21927432
PAW double counting = 18940.15695180 -18795.71199848
entropy T*S EENTRO = 0.06565308
eigenvalues EBANDS = -2145.21147599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71262262 eV
energy without entropy = -383.77827570 energy(sigma->0) = -383.73450698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3739813E-03 (-0.1095307E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1583147 magnetization
Broyden mixing:
rms(total) = 0.10643E-01 rms(broyden)= 0.10641E-01
rms(prec ) = 0.12062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
6.3923 4.4256 4.4256 2.9053 2.3561 1.4639 1.4639 1.8312 1.0600 1.0600
1.1810 1.1810 1.0092 1.0092 0.5657 0.5657 0.8030 0.8030 0.7367 0.7367
0.5642 0.5642 0.6534 0.6534 0.6280 0.3692 0.5276 0.5276 0.2635 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21939.89861957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22054855
PAW double counting = 18940.22591721 -18795.78112594
entropy T*S EENTRO = 0.06608958
eigenvalues EBANDS = -2144.88636667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71224864 eV
energy without entropy = -383.77833821 energy(sigma->0) = -383.73427850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3294293E-03 (-0.2763977E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1580411 magnetization
Broyden mixing:
rms(total) = 0.77634E-02 rms(broyden)= 0.77594E-02
rms(prec ) = 0.86898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
6.3884 4.0663 4.0663 2.9729 2.3644 1.5165 1.5165 1.9150 1.0772 1.0772
1.1836 1.1836 0.7247 0.7247 1.0009 1.0009 0.8049 0.8049 0.7681 0.7681
0.5642 0.5642 0.6323 0.6323 0.4857 0.4857 0.3692 0.5720 0.5292 0.5292
0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.27513174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22079397
PAW double counting = 18941.37382891 -18796.92937261
entropy T*S EENTRO = 0.06582748
eigenvalues EBANDS = -2144.50983229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71257807 eV
energy without entropy = -383.77840555 energy(sigma->0) = -383.73452056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1175722E-02 (-0.4420161E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1579646 magnetization
Broyden mixing:
rms(total) = 0.68693E-02 rms(broyden)= 0.68440E-02
rms(prec ) = 0.78311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
6.5051 3.8640 3.8640 3.0305 2.3953 1.6097 1.6097 1.8321 1.1491 1.1491
0.9211 0.9211 1.2112 1.2112 1.0314 1.0314 0.8229 0.8229 0.5642 0.5642
0.6186 0.6186 0.6838 0.6838 0.6510 0.6510 0.5753 0.3692 0.5582 0.5582
0.3693 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.29075271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21832120
PAW double counting = 18942.64157414 -18798.19685705
entropy T*S EENTRO = 0.06520988
eigenvalues EBANDS = -2144.49255746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71375379 eV
energy without entropy = -383.77896367 energy(sigma->0) = -383.73549042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1469847E-02 (-0.7182804E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1579950 magnetization
Broyden mixing:
rms(total) = 0.80353E-02 rms(broyden)= 0.80293E-02
rms(prec ) = 0.93530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
6.8172 4.4025 4.4025 3.1688 2.3398 1.5570 1.5570 1.5194 1.4333 1.4333
0.9855 0.9855 1.1278 1.1278 0.9879 0.9879 0.6161 0.6161 0.8491 0.8491
0.5642 0.5642 0.6979 0.6979 0.7060 0.7060 0.6469 0.3692 0.5385 0.5204
0.5204 0.4189 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21939.91833018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21432765
PAW double counting = 18940.99716896 -18796.55123391
entropy T*S EENTRO = 0.06514316
eigenvalues EBANDS = -2144.86360754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71522364 eV
energy without entropy = -383.78036680 energy(sigma->0) = -383.73693803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4340885E-03 (-0.9416932E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1581504 magnetization
Broyden mixing:
rms(total) = 0.91954E-02 rms(broyden)= 0.91744E-02
rms(prec ) = 0.10339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
7.2559 4.4912 4.4912 3.3334 2.3473 1.4797 1.4797 1.8662 1.8662 1.4736
1.1570 1.1570 0.7791 0.7791 1.0751 1.0751 0.6830 0.6830 0.8806 0.8806
0.7762 0.7762 0.5642 0.5642 0.7447 0.7164 0.7164 0.3692 0.5504 0.5504
0.5193 0.5193 0.4229 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.57181980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21196212
PAW double counting = 18939.60844198 -18795.16217734
entropy T*S EENTRO = 0.06596888
eigenvalues EBANDS = -2144.20934178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71565773 eV
energy without entropy = -383.78162661 energy(sigma->0) = -383.73764735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1733503E-02 (-0.3030510E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1572472 magnetization
Broyden mixing:
rms(total) = 0.13351E-01 rms(broyden)= 0.13290E-01
rms(prec ) = 0.14983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
7.3848 4.4066 4.4066 3.4743 2.2203 1.9646 1.9646 1.4931 1.4931 1.1728
1.1728 1.3268 0.9023 0.9023 1.0773 1.0773 0.9683 0.8090 0.7424 0.7424
0.6984 0.6984 0.6627 0.3692 0.5942 0.5942 0.5593 0.5642 0.5642 0.5460
0.5460 0.5696 0.5696 0.4074 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.46671382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21167455
PAW double counting = 18942.08957650 -18797.64319778
entropy T*S EENTRO = 0.06441665
eigenvalues EBANDS = -2143.31445554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71739123 eV
energy without entropy = -383.78180788 energy(sigma->0) = -383.73886345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5699900E-04 (-0.7846132E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1573840 magnetization
Broyden mixing:
rms(total) = 0.92246E-02 rms(broyden)= 0.92227E-02
rms(prec ) = 0.10273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
7.4491 4.3648 4.3648 3.5608 2.1659 2.1659 1.5149 1.5149 1.7723 1.2021
1.2021 0.9389 0.9389 1.2331 1.0971 1.0971 1.1008 0.5088 0.5088 0.7736
0.7736 0.6404 0.6404 0.5642 0.5642 0.7272 0.7272 0.7181 0.7181 0.3692
0.5314 0.5314 0.5508 0.5142 0.4119 0.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.33208836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20991826
PAW double counting = 18941.80142700 -18797.35476169
entropy T*S EENTRO = 0.06451042
eigenvalues EBANDS = -2143.44764807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71733423 eV
energy without entropy = -383.78184465 energy(sigma->0) = -383.73883770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2787492E-03 (-0.9686250E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1574720 magnetization
Broyden mixing:
rms(total) = 0.95347E-02 rms(broyden)= 0.95343E-02
rms(prec ) = 0.10722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
7.8487 4.2655 4.2655 3.9237 2.5051 2.5051 1.4937 1.4937 1.1384 1.1384
1.1851 1.1851 1.3053 1.3053 1.0898 1.0898 1.0536 0.7705 0.7705 0.5839
0.5839 0.8091 0.8091 0.5641 0.5641 0.6338 0.6338 0.3692 0.6639 0.6639
0.6135 0.5872 0.5872 0.5611 0.5611 0.4118 0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.39398699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20965592
PAW double counting = 18941.44004571 -18796.99322883
entropy T*S EENTRO = 0.06445899
eigenvalues EBANDS = -2143.38586600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71761298 eV
energy without entropy = -383.78207197 energy(sigma->0) = -383.73909931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1730707E-03 (-0.2998376E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1580185 magnetization
Broyden mixing:
rms(total) = 0.42813E-02 rms(broyden)= 0.42127E-02
rms(prec ) = 0.47339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
8.0329 4.4609 4.4609 4.2196 2.5216 2.5216 1.4717 1.4717 1.5828 1.3875
1.3875 1.0815 1.0815 1.0825 1.0825 1.0289 1.0289 0.5761 0.5761 0.7369
0.7369 0.7410 0.7410 0.8020 0.8020 0.8035 0.5642 0.5642 0.6732 0.6732
0.3692 0.5608 0.5608 0.5583 0.5457 0.5457 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.96747443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20721974
PAW double counting = 18940.22210126 -18795.77466377
entropy T*S EENTRO = 0.06501844
eigenvalues EBANDS = -2143.81129551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71778605 eV
energy without entropy = -383.78280449 energy(sigma->0) = -383.73945886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4654937E-03 (-0.5364047E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1581916 magnetization
Broyden mixing:
rms(total) = 0.72785E-02 rms(broyden)= 0.72669E-02
rms(prec ) = 0.81074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
8.1316 4.4363 4.4363 4.4984 2.5304 2.5304 1.4887 1.4887 1.4901 1.4901
1.3976 1.0441 1.0441 1.1115 1.1115 1.0120 1.0120 0.7405 0.7405 0.5840
0.5840 0.8332 0.8332 0.7476 0.7476 0.7874 0.5642 0.5642 0.6543 0.6543
0.5557 0.5557 0.3692 0.5187 0.5187 0.5191 0.5191 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.74921014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20614010
PAW double counting = 18939.34066257 -18794.89298176
entropy T*S EENTRO = 0.06528611
eigenvalues EBANDS = -2144.02945663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71825154 eV
energy without entropy = -383.78353765 energy(sigma->0) = -383.74001358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5178228E-04 (-0.1358608E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1582176 magnetization
Broyden mixing:
rms(total) = 0.62612E-02 rms(broyden)= 0.62607E-02
rms(prec ) = 0.69138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
8.1469 4.4408 4.4408 4.6082 2.5315 2.5315 1.5056 1.5056 1.8176 1.0334
1.0334 1.1245 1.1245 1.3345 1.3345 0.8012 0.8012 0.9947 0.9947 0.5963
0.5963 0.8952 0.8952 0.7559 0.7559 0.8158 0.5641 0.5641 0.6523 0.6523
0.5576 0.5576 0.3692 0.5527 0.5527 0.5341 0.5199 0.5199 0.4116 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21940.89703008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20674249
PAW double counting = 18940.15719159 -18795.70967428
entropy T*S EENTRO = 0.06523561
eigenvalues EBANDS = -2143.88197329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71819976 eV
energy without entropy = -383.78343537 energy(sigma->0) = -383.73994496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.3443678E-04 (-0.6655509E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1580017 magnetization
Broyden mixing:
rms(total) = 0.40388E-02 rms(broyden)= 0.40368E-02
rms(prec ) = 0.44767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
8.1434 4.7359 4.3959 4.3959 2.5929 2.5929 1.5118 1.5118 1.6487 1.6487
1.0421 1.0421 1.1422 1.1422 1.1794 1.0829 1.0829 0.8477 0.8477 0.9545
0.9545 0.5939 0.5939 0.7560 0.7560 0.5642 0.5642 0.6482 0.6482 0.7122
0.7122 0.3692 0.5593 0.5593 0.6282 0.5609 0.5609 0.5458 0.5458 0.4135
0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.00862256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20764486
PAW double counting = 18940.78165820 -18796.33465412
entropy T*S EENTRO = 0.06507753
eigenvalues EBANDS = -2143.77064632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71823420 eV
energy without entropy = -383.78331173 energy(sigma->0) = -383.73992671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6242524E-04 (-0.1081682E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1578784 magnetization
Broyden mixing:
rms(total) = 0.85990E-03 rms(broyden)= 0.82794E-03
rms(prec ) = 0.87120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
8.1988 4.6358 4.4216 4.4216 2.5611 2.5611 1.5096 1.5096 1.7904 1.7904
1.0366 1.0366 1.1332 1.1332 1.1427 1.1427 1.0642 1.0642 0.8425 0.8425
1.0096 0.5930 0.5930 0.8281 0.8281 0.6900 0.6900 0.5642 0.5642 0.6372
0.6372 0.3692 0.5411 0.5411 0.6297 0.6297 0.5848 0.5848 0.5773 0.4953
0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.14607002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20787111
PAW double counting = 18940.86040533 -18796.41379885
entropy T*S EENTRO = 0.06500364
eigenvalues EBANDS = -2143.63301605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71829662 eV
energy without entropy = -383.78330026 energy(sigma->0) = -383.73996450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4796725E-04 (-0.6079592E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1578566 magnetization
Broyden mixing:
rms(total) = 0.12158E-02 rms(broyden)= 0.12129E-02
rms(prec ) = 0.13674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
8.2280 4.6912 4.4158 4.4158 2.6023 2.6023 1.5149 1.5149 1.6921 1.6921
1.0385 1.0385 1.2006 1.2006 0.8780 0.8780 1.1302 1.1302 1.0469 1.0469
0.9821 0.5922 0.5922 0.7688 0.7688 0.7574 0.7574 0.5642 0.5642 0.6982
0.6982 0.6180 0.6180 0.5761 0.5761 0.6507 0.3692 0.5604 0.5604 0.4854
0.4854 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.10044908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20779343
PAW double counting = 18940.77335852 -18796.32690551
entropy T*S EENTRO = 0.06513890
eigenvalues EBANDS = -2143.67858906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71834459 eV
energy without entropy = -383.78348349 energy(sigma->0) = -383.74005756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4648809E-04 (-0.6730810E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1578492 magnetization
Broyden mixing:
rms(total) = 0.14969E-02 rms(broyden)= 0.14966E-02
rms(prec ) = 0.16834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
8.3061 4.9280 4.3931 4.3931 2.6281 2.6281 1.5173 1.5173 1.3899 1.3899
1.6885 1.0340 1.0340 1.4346 1.4346 1.0540 1.0540 0.8263 0.8263 0.9895
0.9895 0.5933 0.5933 0.9375 0.9375 0.6614 0.6614 0.5642 0.5642 0.7849
0.7271 0.7271 0.6704 0.6704 0.3692 0.5501 0.5501 0.6211 0.5891 0.5559
0.5279 0.5279 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.09885792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20795781
PAW double counting = 18940.77710079 -18796.33060928
entropy T*S EENTRO = 0.06514258
eigenvalues EBANDS = -2143.68043326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71839108 eV
energy without entropy = -383.78353366 energy(sigma->0) = -383.74010527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4552241E-04 (-0.1796566E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1578065 magnetization
Broyden mixing:
rms(total) = 0.59654E-03 rms(broyden)= 0.58997E-03
rms(prec ) = 0.64933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
8.4409 5.3215 4.4415 4.4415 2.8407 2.1421 1.5742 1.5742 1.7287 1.7287
0.9073 0.9073 1.3270 1.3270 1.0791 1.0791 0.6742 0.6742 0.8416 0.8416
0.7150 0.7150 0.8492 0.8492 0.8147 0.8147 0.2566 0.4116 0.4116 0.6656
0.6656 0.5841 0.5841 0.4491 0.4491 0.6075 0.6075 0.6584 0.5708 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.17101419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20821958
PAW double counting = 18940.85663228 -18796.41007794
entropy T*S EENTRO = 0.06499585
eigenvalues EBANDS = -2143.60850039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71843660 eV
energy without entropy = -383.78343246 energy(sigma->0) = -383.74010189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7433486E-04 (-0.2047323E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1577460 magnetization
Broyden mixing:
rms(total) = 0.99716E-03 rms(broyden)= 0.99426E-03
rms(prec ) = 0.10930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
8.4986 5.4516 4.4407 4.4407 2.9793 2.5690 1.5828 1.5828 1.3871 1.3871
1.5031 1.5031 0.8714 0.8714 1.0831 1.0831 0.8695 0.8695 0.6710 0.6710
0.9758 0.9758 0.2844 0.7271 0.7271 0.5939 0.5939 0.4327 0.4327 0.3956
0.3956 0.7244 0.7244 0.7160 0.7160 0.6472 0.6472 0.6243 0.6243 0.5716
0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.21172862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20825399
PAW double counting = 18940.74472978 -18796.29819248
entropy T*S EENTRO = 0.06493261
eigenvalues EBANDS = -2143.56781444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71851094 eV
energy without entropy = -383.78344355 energy(sigma->0) = -383.74015514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2594714E-04 (-0.6696075E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1577395 magnetization
Broyden mixing:
rms(total) = 0.10279E-02 rms(broyden)= 0.10271E-02
rms(prec ) = 0.11527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
8.5088 5.4382 4.4430 4.4430 3.0491 2.5859 1.5113 1.5113 1.3528 1.3528
0.9445 0.9445 1.3827 1.3827 1.1817 1.1817 1.0968 1.0968 0.8856 0.8856
0.6306 0.6306 0.8115 0.8115 0.6192 0.6192 0.2842 0.7030 0.7030 0.4196
0.4196 0.4208 0.4208 0.6514 0.6514 0.6536 0.6536 0.6230 0.6230 0.5779
0.5779 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.22410709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20832961
PAW double counting = 18940.65975478 -18796.21331794
entropy T*S EENTRO = 0.06494579
eigenvalues EBANDS = -2143.55545024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71853688 eV
energy without entropy = -383.78348267 energy(sigma->0) = -383.74018548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1220102E-05 (-0.1420667E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1577395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15594.09960262
-Hartree energ DENC = -21941.18696867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20813447
PAW double counting = 18940.52561751 -18796.07914980
entropy T*S EENTRO = 0.06502202
eigenvalues EBANDS = -2143.59250185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71853810 eV
energy without entropy = -383.78356013 energy(sigma->0) = -383.74021211
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.1643 2 -57.1842 3 -57.3367 4 -57.9262 5 -57.8319
6 -58.2561 7 -92.8202 8 -92.8959 9 -93.1930 10 -93.0550
11 -93.0274 12 -93.5397 13 -93.8277 14 -93.3577 15 -93.0601
16 -93.0473 17 -79.0346 18 -79.7128 19 -79.8393 20 -79.4705
21 -80.0029 22 -80.0816 23 -80.7835 24 -80.5136 25 -72.2406
26 -72.4330 27 -72.5990 28 -72.1219 29 -72.4835 30 -72.5544
31 -41.2852 32 -41.1982 33 -43.1741 34 -41.0232 35 -40.9895
36 -41.0426 37 -41.1633 38 -41.1511 39 -41.1494 40 -44.1616
41 -43.6834 42 -39.9494 43 -39.8622 44 -40.0618 45 -40.0462
46 -39.9696 47 -40.0468 48 -43.1230 49 -43.1386 50 -43.2582
51 -43.2720 52 -42.0208 53 -41.9471 54 -43.8854 55 -41.6248
56 -41.5877 57 -41.6684 58 -42.0706 59 -42.0410 60 -42.0172
61 -45.0913 62 -44.9370 63 -40.1281 64 -40.0793 65 -40.1174
66 -40.0777 67 -40.0035 68 -39.9618 69 -43.2393 70 -43.2020
71 -43.2659 72 -43.2843
E-fermi : -5.4408 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3068 2.00000
2 -24.7778 2.00000
3 -24.5119 2.00000
4 -24.3425 2.00000
5 -23.9852 2.00000
6 -23.9341 2.00000
7 -23.7417 2.00000
8 -23.3362 2.00000
9 -20.7559 2.00000
10 -20.7534 2.00000
11 -20.5953 2.00000
12 -20.5725 2.00000
13 -19.7882 2.00000
14 -19.7722 2.00000
15 -17.5393 2.00000
16 -17.0647 2.00000
17 -16.7482 2.00000
18 -16.6586 2.00000
19 -16.2726 2.00000
20 -15.9438 2.00000
21 -14.0884 2.00000
22 -13.6977 2.00000
23 -13.5295 2.00000
24 -12.9898 2.00000
25 -12.9696 2.00000
26 -12.8561 2.00000
27 -12.7002 2.00000
28 -12.5649 2.00000
29 -12.2687 2.00000
30 -12.0007 2.00000
31 -11.6935 2.00000
32 -11.6865 2.00000
33 -11.6775 2.00000
34 -11.6379 2.00000
35 -11.5399 2.00000
36 -11.4490 2.00000
37 -10.8603 2.00000
38 -10.5067 2.00000
39 -10.4886 2.00000
40 -10.3059 2.00000
41 -10.0995 2.00000
42 -9.9793 2.00000
43 -9.8422 2.00000
44 -9.8236 2.00000
45 -9.7292 2.00000
46 -9.7073 2.00000
47 -9.6072 2.00000
48 -9.5573 2.00000
49 -9.4277 2.00000
50 -9.4166 2.00000
51 -9.3497 2.00000
52 -9.2465 2.00000
53 -9.1142 2.00000
54 -9.0864 2.00000
55 -9.0217 2.00000
56 -8.9086 2.00000
57 -8.7934 2.00000
58 -8.7708 2.00000
59 -8.7282 2.00000
60 -8.5990 2.00000
61 -8.5467 2.00000
62 -8.4598 2.00000
63 -8.3388 2.00000
64 -8.2367 2.00000
65 -8.2324 2.00000
66 -8.1497 2.00000
67 -8.0747 2.00000
68 -7.8822 2.00000
69 -7.7921 2.00000
70 -7.6666 2.00000
71 -7.5281 2.00000
72 -7.4979 2.00000
73 -7.4869 2.00000
74 -7.4099 2.00000
75 -7.3363 2.00000
76 -7.3240 2.00000
77 -7.1402 2.00000
78 -7.1257 2.00000
79 -6.9762 2.00000
80 -6.8681 2.00000
81 -6.7653 2.00000
82 -6.5634 2.00000
83 -6.4358 2.00000
84 -6.3764 2.00000
85 -6.2958 2.00000
86 -6.2536 2.00000
87 -6.1884 2.00000
88 -5.6634 2.06650
89 -5.6534 2.06101
90 -5.6378 2.04700
91 -5.5989 1.97539
92 -5.5630 1.85010
93 -1.0273 -0.00000
94 -0.5605 -0.00000
95 -0.4747 -0.00000
96 -0.3804 -0.00000
97 -0.3527 -0.00000
98 -0.2232 -0.00000
99 -0.1159 0.00000
100 0.1051 0.00000
101 0.1552 0.00000
102 0.1863 0.00000
103 0.2328 0.00000
104 0.2781 0.00000
105 0.3596 0.00000
106 0.3824 0.00000
107 0.4002 0.00000
108 0.4616 0.00000
109 0.4821 0.00000
110 0.4967 0.00000
111 0.5655 0.00000
112 0.5689 0.00000
113 0.6134 0.00000
114 0.6574 0.00000
115 0.7133 0.00000
116 0.7218 0.00000
117 0.7480 0.00000
118 0.7631 0.00000
119 0.8107 0.00000
120 0.8748 0.00000
121 0.8978 0.00000
122 0.9118 0.00000
123 0.9549 0.00000
124 0.9588 0.00000
125 1.0053 0.00000
126 1.0321 0.00000
127 1.0557 0.00000
128 1.0675 0.00000
129 1.0911 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.010 0.004
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.294 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.394 0.004
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.392
-0.002 -0.003 8.404 0.004 -0.002 -18.578 -0.008 0.004
0.010 0.013 0.004 8.394 0.004 -0.008 -18.561 -0.007
0.004 0.006 -0.002 0.004 8.392 0.004 -0.007 -18.556
total augmentation occupancy for first ion, spin component: 1
7.274 -3.085 0.058 -0.175 -0.109 0.008 -0.027 -0.017
-3.085 1.334 -0.042 0.141 0.082 -0.004 0.015 0.009
0.058 -0.042 1.590 -0.003 0.001 0.139 0.005 -0.002
-0.175 0.141 -0.003 1.600 -0.009 0.005 0.129 0.003
-0.109 0.082 0.001 -0.009 1.598 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.017 0.009 -0.002 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4830.87375 5211.15030 5552.06313 1999.76011 932.37381 -2157.93226
Hartree 6592.35277 7285.79911 8063.00702 1726.11782 760.61295 -1978.49063
E(xc) -723.05486 -723.78750 -724.96632 0.69190 0.41164 -0.18630
Local -13356.93349-14474.33358-15651.45890 -3698.70123 -1665.64751 4141.24101
n-local -64.88333 -63.16380 -66.71527 0.81607 0.54570 0.54114
augment 8.14677 9.82833 13.59174 -1.46940 -1.10652 -0.16773
Kinetic 2689.27397 2730.42937 2790.02076 -27.30002 -27.01468 -4.88057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4616879 -11.3150248 -11.6950889 -0.0847512 0.1753941 0.1246651
in kB -2.0404063 -2.0142974 -2.0819563 -0.0150874 0.0312236 0.0221928
external PRESSURE = -2.0455533 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+03 -.282E+02 0.113E+03 -.109E+03 0.275E+02 -.110E+03 -.147E+01 0.661E+00 -.313E+01 -.254E-03 -.111E-02 0.180E-02
-.545E+01 0.156E+03 -.735E+02 0.432E+01 -.153E+03 0.726E+02 0.107E+01 -.303E+01 0.892E+00 -.122E-02 0.224E-02 -.122E-02
0.105E+02 0.129E+03 0.256E+02 -.121E+02 -.126E+03 -.250E+02 0.158E+01 -.259E+01 -.530E+00 -.196E-02 0.125E-02 0.585E-03
-.176E+03 -.217E+02 0.528E+02 0.173E+03 0.219E+02 -.506E+02 0.295E+01 -.210E+00 -.217E+01 -.770E-03 0.399E-03 0.156E-03
-.104E+03 0.452E+02 -.173E+03 0.103E+03 -.443E+02 0.170E+03 0.668E+00 -.884E+00 0.281E+01 -.886E-03 0.383E-03 0.542E-03
-.119E+03 -.948E+02 -.136E+03 0.118E+03 0.941E+02 0.134E+03 0.920E+00 0.682E+00 0.269E+01 -.432E-03 -.919E-04 0.201E-03
0.305E+02 0.289E+02 0.245E+00 -.265E+02 -.301E+02 -.332E+00 -.369E+01 0.119E+01 0.166E+00 -.769E-04 -.481E-03 -.787E-03
0.620E+02 0.192E+02 0.473E+02 -.623E+02 -.220E+02 -.486E+02 0.331E+00 0.282E+01 0.124E+01 -.197E-02 -.749E-03 0.362E-03
0.171E+03 -.139E+03 -.222E+02 -.173E+03 0.141E+03 0.230E+02 0.223E+01 -.213E+01 -.880E+00 0.112E-02 -.109E-02 -.600E-04
0.586E+02 0.712E+02 -.137E+03 -.582E+02 -.722E+02 0.139E+03 -.401E+00 0.930E+00 -.230E+01 0.176E-03 0.493E-03 -.657E-03
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0.269E+01 0.643E+01 -.701E+02 -.546E+01 -.940E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 -.799E-04 -.111E-04 0.241E-04
0.433E+02 -.121E+03 0.799E+01 -.462E+02 0.129E+03 -.843E+01 0.288E+01 -.779E+01 0.441E+00 -.105E-03 -.113E-03 -.110E-05
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0.333E+02 0.689E+01 0.467E+02 -.363E+02 -.694E+01 -.476E+02 0.295E+01 0.411E-01 0.902E+00 -.419E-03 0.361E-03 -.128E-03
-.318E+02 -.614E+01 0.639E+02 0.336E+02 0.682E+01 -.663E+02 -.182E+01 -.668E+00 0.241E+01 -.374E-03 0.374E-03 -.365E-03
-.140E+02 0.543E+02 -.348E+02 0.152E+02 -.564E+02 0.367E+02 -.118E+01 0.210E+01 -.191E+01 -.125E-03 -.183E-03 0.445E-03
0.293E+02 0.202E+02 -.221E+02 -.317E+02 -.187E+02 0.235E+02 0.232E+01 -.158E+01 -.139E+01 -.457E-03 0.293E-03 0.343E-03
-.375E+02 0.235E+02 -.495E+02 0.381E+02 -.233E+02 0.525E+02 -.573E+00 -.223E+00 -.300E+01 -.162E-03 -.817E-04 0.672E-03
-.325E+02 0.596E+02 0.878E+01 0.328E+02 -.625E+02 -.962E+01 -.283E+00 0.293E+01 0.846E+00 -.125E-03 -.507E-03 0.640E-04
-.751E+02 -.488E+02 -.251E+02 0.780E+02 0.545E+02 0.284E+02 -.293E+01 -.571E+01 -.325E+01 0.527E-03 0.125E-02 0.659E-03
-.472E+02 0.551E+01 0.873E+02 0.479E+02 -.517E+01 -.944E+02 -.703E+00 -.350E+00 0.714E+01 0.712E-04 0.188E-03 -.151E-02
0.586E+02 -.422E+01 0.621E+02 -.635E+02 0.753E+01 -.665E+02 0.485E+01 -.327E+01 0.430E+01 -.653E-03 0.263E-03 -.496E-03
-.322E+02 0.787E+02 0.510E+02 0.360E+02 -.839E+02 -.547E+02 -.369E+01 0.514E+01 0.356E+01 0.183E-04 -.480E-03 -.444E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.607E+02 0.557E+01 -.135E-12 -.114E-12 0.455E-12 0.103E+03 0.607E+02 -.559E+01 -.263E-01 0.447E-02 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80287 11.02760 6.20501 -0.049489 -0.020401 0.020630
10.66859 8.79090 8.38586 -0.061141 0.043535 -0.034904
13.58603 9.63624 5.92287 -0.007755 -0.002439 0.004408
18.92198 12.82290 5.23980 0.001254 0.012101 0.002405
17.95750 10.93607 7.52406 -0.006988 0.005768 -0.001586
19.29964 14.93393 7.54459 0.001261 0.001904 0.001635
10.10056 10.49565 7.86457 0.239194 0.071381 0.078863
12.65097 11.24250 6.14210 -0.002837 -0.005220 0.020049
6.94106 10.55200 8.37754 0.132254 0.176106 -0.075306
5.67967 8.82541 10.50315 0.061169 -0.045860 0.070787
6.36463 7.63919 7.76504 0.038692 -0.064440 0.009916
17.62789 11.57449 5.79990 0.005455 -0.033618 -0.020557
18.75281 14.59321 5.78739 -0.008452 -0.016871 -0.002703
17.46117 9.07752 3.69739 0.048771 -0.059476 0.014006
16.52845 6.38836 4.69680 0.119073 0.144624 0.091547
19.47424 7.01088 4.72472 0.125323 0.008405 -0.073259
10.49711 11.63208 9.00439 -0.082928 -0.062035 -0.031722
8.45313 10.46130 7.75626 -0.205993 -0.032644 0.018211
13.03999 11.94089 7.62593 -0.000569 -0.016961 -0.010135
13.04528 12.27012 4.89667 0.013225 -0.004815 -0.007256
16.12311 12.29450 5.71599 -0.009937 0.006302 -0.002337
17.64658 10.28470 4.79181 -0.014305 0.051581 0.032628
17.10730 14.88945 5.61648 -0.000182 0.005286 0.003687
19.58467 15.58139 4.73917 -0.005817 0.000513 -0.007414
6.35230 8.99271 8.89144 -0.035274 -0.068785 0.006525
6.18388 8.06400 6.10904 -0.036966 0.028587 -0.004180
4.16639 9.60387 10.80755 -0.028587 0.012782 -0.028516
17.83929 7.51604 4.34444 -0.187865 -0.040999 -0.032529
20.70436 7.93582 3.95734 0.011796 0.038508 -0.020496
15.81221 5.52586 3.39020 0.011009 0.034547 0.091564
10.50301 10.31248 5.42033 0.013091 0.003498 -0.013432
10.33489 11.99493 5.94937 0.012720 -0.005617 -0.004909
11.39337 11.99755 8.86197 0.020397 0.004742 -0.007998
10.40711 8.02056 7.64512 0.008049 -0.031392 -0.000153
10.19579 8.51481 9.34056 -0.000684 -0.014848 0.010940
11.75802 8.76635 8.53623 0.011278 -0.004241 0.003482
14.66848 9.82697 5.87762 0.008565 -0.011435 0.007005
13.29906 9.15030 4.97773 0.001370 -0.007155 0.004640
13.39888 8.92599 6.74074 -0.003128 -0.007465 0.006784
13.96275 12.23149 7.71701 0.017089 -0.002548 0.004324
14.00572 12.31505 4.72933 0.015954 -0.006599 0.007662
6.89216 11.43888 9.58072 -0.007757 -0.016038 -0.006769
6.07427 11.11617 7.30268 -0.005679 -0.017503 0.014909
5.47979 7.36271 10.71760 0.005047 0.022591 -0.008629
6.62577 9.40955 11.49501 -0.003124 -0.002997 -0.025756
7.66273 6.90520 7.85185 -0.022888 0.017530 0.007187
5.23577 6.74743 8.16477 -0.001969 0.020077 -0.006309
6.99434 8.35598 5.56920 0.017213 0.003761 -0.010096
5.34430 8.53236 5.77596 0.008106 0.001033 -0.000093
4.14225 10.59645 11.03056 0.005386 0.007176 0.005467
3.32518 9.32846 10.30449 0.006860 -0.002368 0.007566
19.92412 12.45612 5.52105 -0.003877 -0.002451 -0.002454
18.89896 12.83955 4.13500 -0.002818 -0.001668 0.000014
16.19815 13.27576 5.64828 -0.004697 0.007633 -0.000487
18.92094 10.40499 7.56744 -0.005781 0.000425 -0.000551
17.17439 10.22628 7.83054 -0.011563 0.002159 -0.000036
17.98484 11.74809 8.26652 -0.009217 0.004956 -0.001673
19.14223 15.98950 7.81760 0.000162 -0.001292 0.000010
20.36743 14.70557 7.68489 -0.000655 -0.001688 -0.001438
18.73020 14.32322 8.26133 -0.000380 -0.000651 -0.001264
16.79402 15.80646 5.57199 -0.003623 -0.002134 0.000935
20.12321 16.29393 5.11534 0.001385 0.005371 0.001581
16.03280 9.03550 3.26601 -0.020431 -0.006505 -0.011466
18.33911 9.39944 2.53648 -0.005803 0.005705 -0.005274
17.12740 5.37442 5.61490 -0.014392 -0.015073 -0.010015
15.42395 7.14568 5.34672 -0.011493 -0.022867 -0.015403
19.75285 7.13271 6.18682 -0.000040 0.004014 0.018942
19.59137 5.58221 4.30260 -0.013709 0.005790 0.010863
21.10788 8.75045 4.41212 -0.032840 -0.038199 -0.025341
20.79626 7.99281 2.94524 -0.007039 -0.003927 0.083586
15.14543 5.98835 2.78093 -0.083336 0.040424 -0.074894
16.33483 4.81842 2.88509 0.060862 -0.097591 -0.075413
-----------------------------------------------------------------------------------
total drift: -0.018130 -0.011446 -0.013405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7185381036 eV
energy without entropy= -383.7835601267 energy(sigma->0) = -383.74021211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.495 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.958 0.333 1.957
8 0.673 0.961 0.316 1.950
9 0.673 0.966 0.275 1.914
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.896
12 0.664 0.956 0.334 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.982 0.235 1.895
16 0.678 0.979 0.240 1.898
17 1.243 2.949 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.198
21 1.244 2.946 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.977 2.187 0.006 3.170
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.244 0.013 3.216
30 0.964 2.238 0.014 3.216
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 364.037
User time (sec): 356.463
System time (sec): 7.574
Elapsed time (sec): 364.432
Maximum memory used (kb): 3047928.
Average memory used (kb): N/A
Minor page faults: 356182
Major page faults: 0
Voluntary context switches: 5232