./iterations/neb0_image04_iter18_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 02:00:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
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)
0.210308960 0.527774470 0.318241560
0.262267570 0.397589350 0.269467150
0.132068590 0.456537000 0.219572780
0.649992190 0.638144440 0.494367480
0.553821990 0.580568160 0.496543050
0.599951310 0.775210010 0.494231400
0.264218720 0.490757780 0.276487660
0.163634180 0.536219590 0.237267500
0.355668190 0.540002230 0.352562440
0.444591500 0.475267990 0.352908080
0.370053040 0.422856640 0.476996740
0.610617380 0.574323220 0.446647100
0.647521510 0.724730730 0.449482410
0.640739580 0.421606750 0.442931590
0.575840410 0.320221200 0.372431700
0.570675650 0.366089850 0.567473440
0.276761270 0.523674420 0.178562290
0.304198930 0.511077230 0.347345010
0.188117690 0.562096280 0.142964740
0.128282130 0.597297130 0.264338720
0.607897270 0.582597020 0.336999300
0.630218920 0.499526390 0.470822990
0.643346970 0.713923210 0.339040770
0.695121900 0.766144790 0.465163110
0.390317320 0.477065350 0.394273260
0.340910480 0.460637750 0.562366500
0.466055700 0.555270870 0.358217410
0.595361940 0.369472960 0.461044330
0.605919060 0.384869510 0.654469420
0.610833740 0.257516910 0.335124870
0.198701350 0.499140830 0.376703520
0.218181140 0.578605160 0.342401970
0.251304300 0.543992530 0.147850550
0.257105330 0.374549850 0.335253200
0.293975800 0.378509840 0.242735410
0.235494310 0.380496240 0.224773720
0.105563840 0.462760230 0.169502030
0.116525290 0.438809360 0.281758340
0.154461390 0.416724510 0.195951260
0.169598590 0.585195770 0.099813860
0.099884560 0.584960190 0.290336650
0.372085380 0.559967650 0.262758260
0.354569020 0.598835740 0.413618540
0.468888550 0.423291700 0.405742460
0.446953180 0.457932250 0.256275520
0.338600860 0.373715770 0.436662340
0.409552080 0.388591140 0.516182940
0.309295150 0.477138250 0.551398230
0.356896610 0.491062750 0.606335910
0.489641830 0.569981200 0.313458950
0.471878080 0.577428570 0.418151330
0.645787360 0.639596720 0.567428290
0.684038230 0.619394390 0.481926930
0.620390790 0.624811860 0.315018550
0.553666460 0.570632180 0.568668230
0.532276130 0.543085310 0.464646300
0.539062890 0.630243540 0.484974240
0.599190930 0.825637320 0.464821840
0.601999490 0.780720070 0.567183950
0.567877440 0.751069690 0.479072770
0.651267930 0.751351190 0.301057860
0.695501760 0.801163830 0.509843930
0.652253970 0.416600570 0.346182540
0.679933100 0.401256830 0.497741570
0.534049420 0.288237390 0.405291070
0.567638900 0.363064470 0.292871930
0.533480210 0.415471130 0.573796820
0.553538960 0.296628300 0.579167280
0.612497990 0.433480420 0.669333750
0.632962220 0.355796450 0.667594170
0.635442440 0.268586760 0.290847550
0.620350480 0.219715770 0.376328760
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)
0.21030896 0.52777447 0.31824156
0.26226757 0.39758935 0.26946715
0.13206859 0.45653700 0.21957278
0.64999219 0.63814444 0.49436748
0.55382199 0.58056816 0.49654305
0.59995131 0.77521001 0.49423140
0.26421872 0.49075778 0.27648766
0.16363418 0.53621959 0.23726750
0.35566819 0.54000223 0.35256244
0.44459150 0.47526799 0.35290808
0.37005304 0.42285664 0.47699674
0.61061738 0.57432322 0.44664710
0.64752151 0.72473073 0.44948241
0.64073958 0.42160675 0.44293159
0.57584041 0.32022120 0.37243170
0.57067565 0.36608985 0.56747344
0.27676127 0.52367442 0.17856229
0.30419893 0.51107723 0.34734501
0.18811769 0.56209628 0.14296474
0.12828213 0.59729713 0.26433872
0.60789727 0.58259702 0.33699930
0.63021892 0.49952639 0.47082299
0.64334697 0.71392321 0.33904077
0.69512190 0.76614479 0.46516311
0.39031732 0.47706535 0.39427326
0.34091048 0.46063775 0.56236650
0.46605570 0.55527087 0.35821741
0.59536194 0.36947296 0.46104433
0.60591906 0.38486951 0.65446942
0.61083374 0.25751691 0.33512487
0.19870135 0.49914083 0.37670352
0.21818114 0.57860516 0.34240197
0.25130430 0.54399253 0.14785055
0.25710533 0.37454985 0.33525320
0.29397580 0.37850984 0.24273541
0.23549431 0.38049624 0.22477372
0.10556384 0.46276023 0.16950203
0.11652529 0.43880936 0.28175834
0.15446139 0.41672451 0.19595126
0.16959859 0.58519577 0.09981386
0.09988456 0.58496019 0.29033665
0.37208538 0.55996765 0.26275826
0.35456902 0.59883574 0.41361854
0.46888855 0.42329170 0.40574246
0.44695318 0.45793225 0.25627552
0.33860086 0.37371577 0.43666234
0.40955208 0.38859114 0.51618294
0.30929515 0.47713825 0.55139823
0.35689661 0.49106275 0.60633591
0.48964183 0.56998120 0.31345895
0.47187808 0.57742857 0.41815133
0.64578736 0.63959672 0.56742829
0.68403823 0.61939439 0.48192693
0.62039079 0.62481186 0.31501855
0.55366646 0.57063218 0.56866823
0.53227613 0.54308531 0.46464630
0.53906289 0.63024354 0.48497424
0.59919093 0.82563732 0.46482184
0.60199949 0.78072007 0.56718395
0.56787744 0.75106969 0.47907277
0.65126793 0.75135119 0.30105786
0.69550176 0.80116383 0.50984393
0.65225397 0.41660057 0.34618254
0.67993310 0.40125683 0.49774157
0.53404942 0.28823739 0.40529107
0.56763890 0.36306447 0.29287193
0.53348021 0.41547113 0.57379682
0.55353896 0.29662830 0.57916728
0.61249799 0.43348042 0.66933375
0.63296222 0.35579645 0.66759417
0.63544244 0.26858676 0.29084755
0.62035048 0.21971577 0.37632876
position of ions in cartesian coordinates (Angst):
6.30926880 10.55548940 4.77362340
7.86802710 7.95178700 4.04200725
3.96205770 9.13074000 3.29359170
19.49976570 12.76288880 7.41551220
16.61465970 11.61136320 7.44814575
17.99853930 15.50420020 7.41347100
7.92656160 9.81515560 4.14731490
4.90902540 10.72439180 3.55901250
10.67004570 10.80004460 5.28843660
13.33774500 9.50535980 5.29362120
11.10159120 8.45713280 7.15495110
18.31852140 11.48646440 6.69970650
19.42564530 14.49461460 6.74223615
19.22218740 8.43213500 6.64397385
17.27521230 6.40442400 5.58647550
17.12026950 7.32179700 8.51210160
8.30283810 10.47348840 2.67843435
9.12596790 10.22154460 5.21017515
5.64353070 11.24192560 2.14447110
3.84846390 11.94594260 3.96508080
18.23691810 11.65194040 5.05498950
18.90656760 9.99052780 7.06234485
19.30040910 14.27846420 5.08561155
20.85365700 15.32289580 6.97744665
11.70951960 9.54130700 5.91409890
10.22731440 9.21275500 8.43549750
13.98167100 11.10541740 5.37326115
17.86085820 7.38945920 6.91566495
18.17757180 7.69739020 9.81704130
18.32501220 5.15033820 5.02687305
5.96104050 9.98281660 5.65055280
6.54543420 11.57210320 5.13602955
7.53912900 10.87985060 2.21775825
7.71315990 7.49099700 5.02879800
8.81927400 7.57019680 3.64103115
7.06482930 7.60992480 3.37160580
3.16691520 9.25520460 2.54253045
3.49575870 8.77618720 4.22637510
4.63384170 8.33449020 2.93926890
5.08795770 11.70391540 1.49720790
2.99653680 11.69920380 4.35504975
11.16256140 11.19935300 3.94137390
10.63707060 11.97671480 6.20427810
14.06665650 8.46583400 6.08613690
13.40859540 9.15864500 3.84413280
10.15802580 7.47431540 6.54993510
12.28656240 7.77182280 7.74274410
9.27885450 9.54276500 8.27097345
10.70689830 9.82125500 9.09503865
14.68925490 11.39962400 4.70188425
14.15634240 11.54857140 6.27226995
19.37362080 12.79193440 8.51142435
20.52114690 12.38788780 7.22890395
18.61172370 12.49623720 4.72527825
16.60999380 11.41264360 8.53002345
15.96828390 10.86170620 6.96969450
16.17188670 12.60487080 7.27461360
17.97572790 16.51274640 6.97232760
18.05998470 15.61440140 8.50775925
17.03632320 15.02139380 7.18609155
19.53803790 15.02702380 4.51586790
20.86505280 16.02327660 7.64765895
19.56761910 8.33201140 5.19273810
20.39799300 8.02513660 7.46612355
16.02148260 5.76474780 6.07936605
17.02916700 7.26128940 4.39307895
16.00440630 8.30942260 8.60695230
16.60616880 5.93256600 8.68750920
18.37493970 8.66960840 10.04000625
18.98886660 7.11592900 10.01391255
19.06327320 5.37173520 4.36271325
18.61051440 4.39431540 5.64493140
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2386
Maximum index for augmentation-charges 1427 (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 : 330
total energy-change (2. order) : 0.1449679E+04 (-0.4420247E+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 = 14405.40174555
-Hartree energ DENC = -19922.96171751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95893306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01029874
eigenvalues EBANDS = -1102.58050486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.67870717 eV
energy without entropy = 1449.66840842 energy(sigma->0) = 1449.67527425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224346E+04 (-0.1149590E+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 = 14405.40174555
-Hartree energ DENC = -19922.96171751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95893306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05526403
eigenvalues EBANDS = -2326.97159335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.33258396 eV
energy without entropy = 225.27731993 energy(sigma->0) = 225.31416261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877502E+03 (-0.5844425E+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 = 14405.40174555
-Hartree energ DENC = -19922.96171751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95893306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02180606
eigenvalues EBANDS = -2914.68838324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.41766390 eV
energy without entropy = -362.43946996 energy(sigma->0) = -362.42493258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7090990E+02 (-0.7064945E+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 = 14405.40174555
-Hartree energ DENC = -19922.96171751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95893306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924369
eigenvalues EBANDS = -2985.61572086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32756389 eV
energy without entropy = -433.36680758 energy(sigma->0) = -433.34064512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587270E+01 (-0.1584836E+01)
number of electron 184.0000085 magnetization
augmentation part 8.2849032 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -19922.96171751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95893306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951491
eigenvalues EBANDS = -2987.20326235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91483416 eV
energy without entropy = -434.95434907 energy(sigma->0) = -434.92800580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589082E+02 (-0.1476490E+02)
number of electron 184.0000070 magnetization
augmentation part 6.3921054 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20351.42543676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24200283
PAW double counting = 10126.25312467 -9980.76247685
entropy T*S EENTRO = 0.04981734
eigenvalues EBANDS = -2533.02450008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02401769 eV
energy without entropy = -389.07383503 energy(sigma->0) = -389.04062347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452299E+01 (-0.1347429E+01)
number of electron 184.0000068 magnetization
augmentation part 6.1000133 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20494.45097564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44194234
PAW double counting = 15027.28899205 -14882.52178700
entropy T*S EENTRO = 0.03001098
eigenvalues EBANDS = -2394.00335297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57171909 eV
energy without entropy = -385.60173007 energy(sigma->0) = -385.58172275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1461464E+01 (-0.2201939E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1957140 magnetization
Broyden mixing:
rms(total) = 0.43438E+00 rms(broyden)= 0.43430E+00
rms(prec ) = 0.45368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2702 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20567.77914384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41201101
PAW double counting = 17243.69318313 -17099.13638669
entropy T*S EENTRO = 0.03929190
eigenvalues EBANDS = -2322.98266177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11025511 eV
energy without entropy = -384.14954702 energy(sigma->0) = -384.12335242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5398345E+00 (-0.1596586E+00)
number of electron 184.0000068 magnetization
augmentation part 6.1688765 magnetization
Broyden mixing:
rms(total) = 0.13310E+00 rms(broyden)= 0.13295E+00
rms(prec ) = 0.15173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
2.2875 1.1076 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20650.36725351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58517379
PAW double counting = 18932.61674811 -18788.36611075
entropy T*S EENTRO = 0.02305396
eigenvalues EBANDS = -2243.70548336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57042061 eV
energy without entropy = -383.59347456 energy(sigma->0) = -383.57810526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7335776E-01 (-0.2502020E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1605520 magnetization
Broyden mixing:
rms(total) = 0.10403E+00 rms(broyden)= 0.10385E+00
rms(prec ) = 0.12090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.3130 1.0857 1.0407 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20667.48620754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02506348
PAW double counting = 18994.99159266 -18850.71220934
entropy T*S EENTRO = 0.03892113
eigenvalues EBANDS = -2226.99767437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49706285 eV
energy without entropy = -383.53598397 energy(sigma->0) = -383.51003656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1788698E-01 (-0.3135471E-01)
number of electron 184.0000067 magnetization
augmentation part 6.1556724 magnetization
Broyden mixing:
rms(total) = 0.10215E+00 rms(broyden)= 0.10195E+00
rms(prec ) = 0.11983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
2.2596 1.0899 1.0899 1.2888 0.9220 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20676.71478836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23638138
PAW double counting = 19024.09263915 -18879.79021810
entropy T*S EENTRO = 0.04342224
eigenvalues EBANDS = -2217.99006331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47917586 eV
energy without entropy = -383.52259810 energy(sigma->0) = -383.49364994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1713552E-01 (-0.3111995E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1595555 magnetization
Broyden mixing:
rms(total) = 0.10021E+00 rms(broyden)= 0.99925E-01
rms(prec ) = 0.11361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.1218 1.7863 1.0610 1.0610 0.7227 0.7227 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20690.29192266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43594318
PAW double counting = 19008.61954214 -18864.26478962
entropy T*S EENTRO = 0.04447281
eigenvalues EBANDS = -2204.64873734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46204034 eV
energy without entropy = -383.50651315 energy(sigma->0) = -383.47686461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2577296E-01 (-0.7541370E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1551044 magnetization
Broyden mixing:
rms(total) = 0.62281E-01 rms(broyden)= 0.62020E-01
rms(prec ) = 0.75132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.1174 2.1174 1.0839 1.0839 0.7317 0.7317 0.4453 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20699.72204937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60847097
PAW double counting = 18998.09741159 -18853.72102934
entropy T*S EENTRO = 0.04823773
eigenvalues EBANDS = -2195.39076010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43626738 eV
energy without entropy = -383.48450511 energy(sigma->0) = -383.45234662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1052906E-01 (-0.3596315E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1535348 magnetization
Broyden mixing:
rms(total) = 0.41749E-01 rms(broyden)= 0.41646E-01
rms(prec ) = 0.52391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.5036 2.5036 1.1024 1.1024 0.8749 0.8749 0.8228 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20711.80570151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80575018
PAW double counting = 18990.12566424 -18845.72185376
entropy T*S EENTRO = 0.04810479
eigenvalues EBANDS = -2183.52115341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42573832 eV
energy without entropy = -383.47384311 energy(sigma->0) = -383.44177325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4304965E-02 (-0.2861248E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1504517 magnetization
Broyden mixing:
rms(total) = 0.32988E-01 rms(broyden)= 0.32813E-01
rms(prec ) = 0.40307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.5965 2.5965 1.1367 1.1367 0.9517 0.8240 0.8240 0.6466 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20728.70125206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05508517
PAW double counting = 18971.10503678 -18826.66966560
entropy T*S EENTRO = 0.05058951
eigenvalues EBANDS = -2166.90467831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42143336 eV
energy without entropy = -383.47202286 energy(sigma->0) = -383.43829653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1927564E-02 (-0.8705083E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1497107 magnetization
Broyden mixing:
rms(total) = 0.17154E-01 rms(broyden)= 0.17103E-01
rms(prec ) = 0.24230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.9838 2.6747 1.1204 1.1204 0.9109 0.9109 0.8464 0.8464 0.7405 0.4073
0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20734.40788623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12001679
PAW double counting = 18964.23683894 -18819.79493534
entropy T*S EENTRO = 0.05071645
eigenvalues EBANDS = -2161.27156268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42336092 eV
energy without entropy = -383.47407737 energy(sigma->0) = -383.44026640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6468520E-02 (-0.6208918E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1494122 magnetization
Broyden mixing:
rms(total) = 0.18635E-01 rms(broyden)= 0.18603E-01
rms(prec ) = 0.22856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
3.1757 2.5473 1.1525 1.1525 1.0338 0.9872 0.9872 0.7828 0.7828 0.5100
0.4205 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20742.74722188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19453692
PAW double counting = 18945.98602271 -18801.53139138
entropy T*S EENTRO = 0.04955427
eigenvalues EBANDS = -2153.02478124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42982944 eV
energy without entropy = -383.47938371 energy(sigma->0) = -383.44634753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2813131E-02 (-0.3645902E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1495385 magnetization
Broyden mixing:
rms(total) = 0.13952E-01 rms(broyden)= 0.13932E-01
rms(prec ) = 0.18275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.8503 2.4739 1.4567 1.1907 0.7990 0.7990 1.0754 0.9750 0.9750 0.7567
0.4245 0.4245 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20745.13107592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21940029
PAW double counting = 18946.79022693 -18802.33530017
entropy T*S EENTRO = 0.05053306
eigenvalues EBANDS = -2150.66987792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43264257 eV
energy without entropy = -383.48317563 energy(sigma->0) = -383.44948693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1014845E-01 (-0.3435986E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1485678 magnetization
Broyden mixing:
rms(total) = 0.10163E-01 rms(broyden)= 0.10118E-01
rms(prec ) = 0.12715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
4.4890 2.5167 2.1102 1.2042 1.0241 1.0241 1.0340 1.0340 0.8141 0.8141
0.6779 0.4207 0.4207 0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20753.00930500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27580591
PAW double counting = 18937.38741628 -18792.92939438
entropy T*S EENTRO = 0.04943128
eigenvalues EBANDS = -2142.86019627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44279102 eV
energy without entropy = -383.49222230 energy(sigma->0) = -383.45926811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9344863E-02 (-0.1788998E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1482749 magnetization
Broyden mixing:
rms(total) = 0.78829E-02 rms(broyden)= 0.78702E-02
rms(prec ) = 0.93946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
4.9976 2.5122 2.0607 1.8497 1.0583 1.0583 1.0431 1.0431 0.8278 0.8278
0.7384 0.7384 0.4203 0.4203 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20757.63248162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29354074
PAW double counting = 18934.07441238 -18789.61645127
entropy T*S EENTRO = 0.04989648
eigenvalues EBANDS = -2138.26450375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45213588 eV
energy without entropy = -383.50203237 energy(sigma->0) = -383.46876805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8216754E-02 (-0.9711507E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1485789 magnetization
Broyden mixing:
rms(total) = 0.66200E-02 rms(broyden)= 0.65836E-02
rms(prec ) = 0.76805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
5.5429 2.5492 2.5492 1.7622 1.1451 1.1451 1.0057 1.0057 0.8218 0.8218
0.9602 0.7268 0.7268 0.4211 0.4211 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20760.04371902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29224207
PAW double counting = 18935.64002226 -18791.18100334
entropy T*S EENTRO = 0.05028604
eigenvalues EBANDS = -2135.86163179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46035264 eV
energy without entropy = -383.51063867 energy(sigma->0) = -383.47711465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4298785E-02 (-0.3458554E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1484311 magnetization
Broyden mixing:
rms(total) = 0.47918E-02 rms(broyden)= 0.47842E-02
rms(prec ) = 0.54318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
6.5496 2.9336 2.4296 1.3953 1.3211 1.3211 1.0790 1.0790 0.8332 0.8332
0.8870 0.8870 0.7070 0.7070 0.4211 0.4211 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20761.20178661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29179489
PAW double counting = 18938.33340668 -18793.87420515
entropy T*S EENTRO = 0.05011611
eigenvalues EBANDS = -2134.70742850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46465142 eV
energy without entropy = -383.51476754 energy(sigma->0) = -383.48135679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1991621E-02 (-0.7591428E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1483086 magnetization
Broyden mixing:
rms(total) = 0.20082E-02 rms(broyden)= 0.19885E-02
rms(prec ) = 0.24849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
7.0148 3.2553 2.4079 1.7157 1.3968 1.3968 1.0670 1.0670 0.8280 0.8280
1.0160 1.0160 0.7792 0.7792 0.6533 0.4213 0.4213 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20761.87718836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29106595
PAW double counting = 18938.61864935 -18794.15907734
entropy T*S EENTRO = 0.05008606
eigenvalues EBANDS = -2134.03362985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46664304 eV
energy without entropy = -383.51672911 energy(sigma->0) = -383.48333840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2944746E-02 (-0.1518120E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1483167 magnetization
Broyden mixing:
rms(total) = 0.13456E-02 rms(broyden)= 0.13428E-02
rms(prec ) = 0.16465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
7.3354 3.5746 2.2631 2.2631 1.5399 1.2182 1.2182 0.8325 0.8325 0.9656
0.9656 1.0696 0.8853 0.8247 0.8247 0.6745 0.4213 0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.19809235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28548053
PAW double counting = 18941.18679551 -18796.72699801
entropy T*S EENTRO = 0.05014599
eigenvalues EBANDS = -2133.71037060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46958779 eV
energy without entropy = -383.51973378 energy(sigma->0) = -383.48630312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1473125E-02 (-0.5964610E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1482708 magnetization
Broyden mixing:
rms(total) = 0.83388E-03 rms(broyden)= 0.83183E-03
rms(prec ) = 0.10416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
7.9296 4.1785 2.5844 2.5844 1.4777 1.3117 1.3117 0.8309 0.8309 1.0283
1.0283 1.1200 1.1200 0.8390 0.8390 0.7508 0.6919 0.4213 0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.35882523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28325565
PAW double counting = 18942.04332710 -18797.58334507
entropy T*S EENTRO = 0.05010206
eigenvalues EBANDS = -2133.54902658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47106091 eV
energy without entropy = -383.52116297 energy(sigma->0) = -383.48776160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1036647E-02 (-0.5154425E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1482236 magnetization
Broyden mixing:
rms(total) = 0.77001E-03 rms(broyden)= 0.76866E-03
rms(prec ) = 0.88125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
8.0045 4.4029 2.4688 2.4688 1.8785 1.2870 1.2870 1.1764 1.1764 0.8319
0.8319 0.9947 0.9947 0.8975 0.8975 0.7769 0.7769 0.6692 0.4213 0.4213
0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.43040338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28097786
PAW double counting = 18941.97776832 -18797.51767425
entropy T*S EENTRO = 0.05005471
eigenvalues EBANDS = -2133.47627197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47209756 eV
energy without entropy = -383.52215227 energy(sigma->0) = -383.48878246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2091951E-03 (-0.3819013E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1482018 magnetization
Broyden mixing:
rms(total) = 0.37834E-03 rms(broyden)= 0.37752E-03
rms(prec ) = 0.46026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
8.2560 4.8567 2.8082 2.8082 2.0182 1.5281 1.3614 1.3614 1.0236 1.0236
0.8317 0.8317 1.0269 1.0269 0.8909 0.8909 0.8609 0.8609 0.6770 0.4213
0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.45977637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28115113
PAW double counting = 18941.93166813 -18797.47180095
entropy T*S EENTRO = 0.05007335
eigenvalues EBANDS = -2133.44707320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47230676 eV
energy without entropy = -383.52238010 energy(sigma->0) = -383.48899787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2896387E-03 (-0.1278035E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1482241 magnetization
Broyden mixing:
rms(total) = 0.22338E-03 rms(broyden)= 0.22222E-03
rms(prec ) = 0.26522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
8.4198 5.3063 2.6542 2.6542 2.0144 2.0144 1.2474 1.2474 0.8318 0.8318
0.9951 0.9951 1.1086 1.1086 1.1287 0.8751 0.8751 0.7899 0.7899 0.6769
0.4213 0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.47957699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28050334
PAW double counting = 18941.17364970 -18796.71380436
entropy T*S EENTRO = 0.05007407
eigenvalues EBANDS = -2133.42689330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47259640 eV
energy without entropy = -383.52267046 energy(sigma->0) = -383.48928775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4324190E-04 (-0.1433893E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1482160 magnetization
Broyden mixing:
rms(total) = 0.17851E-03 rms(broyden)= 0.17825E-03
rms(prec ) = 0.21871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
8.4390 5.4742 2.7572 2.7572 2.0255 2.0255 1.3069 1.3069 1.2411 1.2411
1.0259 1.0259 0.8318 0.8318 1.0684 0.8891 0.8891 0.8427 0.8427 0.8058
0.6793 0.4213 0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.49001883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28063097
PAW double counting = 18941.46518778 -18797.00536042
entropy T*S EENTRO = 0.05008438
eigenvalues EBANDS = -2133.41661467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47263964 eV
energy without entropy = -383.52272402 energy(sigma->0) = -383.48933443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5933989E-04 (-0.1613810E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1482084 magnetization
Broyden mixing:
rms(total) = 0.15733E-03 rms(broyden)= 0.15689E-03
rms(prec ) = 0.18466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
8.6445 5.9755 3.3721 2.4294 2.3098 1.7083 1.3946 1.3946 1.3379 1.3379
0.8318 0.8318 1.0197 1.0197 1.1852 1.0321 0.8929 0.8929 0.8220 0.8220
0.7820 0.6788 0.4213 0.4213 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.50233815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28075531
PAW double counting = 18941.31700572 -18796.85717584
entropy T*S EENTRO = 0.05007534
eigenvalues EBANDS = -2133.40447250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47269898 eV
energy without entropy = -383.52277432 energy(sigma->0) = -383.48939076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3270497E-04 (-0.1068188E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1482084 magnetization
Broyden mixing:
rms(total) = 0.10211E-03 rms(broyden)= 0.10177E-03
rms(prec ) = 0.11689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
8.6264 6.0181 3.2862 2.3810 2.2219 2.2219 1.3897 1.3897 1.2701 1.2701
1.0202 1.0202 0.8318 0.8318 1.0951 1.0951 0.9112 0.9112 0.4213 0.4213
0.4094 0.8367 0.8367 0.6756 0.7504 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.50934603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28079316
PAW double counting = 18941.26968142 -18796.80985025
entropy T*S EENTRO = 0.05007479
eigenvalues EBANDS = -2133.39753592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47273168 eV
energy without entropy = -383.52280647 energy(sigma->0) = -383.48942328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9911717E-05 (-0.2875451E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1482084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.40174555
-Hartree energ DENC = -20762.51114754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28077240
PAW double counting = 18941.35240204 -18796.89256228
entropy T*S EENTRO = 0.05007580
eigenvalues EBANDS = -2133.39573317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47274159 eV
energy without entropy = -383.52281739 energy(sigma->0) = -383.48943353
--------------------------------------------------------------------------------------------------------
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 -57.5815 2 -57.4160 3 -57.9641 4 -57.6517 5 -57.5653
6 -58.0301 7 -93.0605 8 -93.5185 9 -93.0444 10 -92.7808
11 -92.7650 12 -93.1841 13 -93.5821 14 -93.1379 15 -92.8214
16 -92.7886 17 -79.3627 18 -79.7091 19 -80.4282 20 -80.2404
21 -79.5391 22 -79.8192 23 -80.5122 24 -80.2943 25 -71.9747
26 -72.2169 27 -72.2349 28 -71.9359 29 -72.1508 30 -72.3267
31 -41.6988 32 -41.6043 33 -43.4090 34 -41.2149 35 -41.1707
36 -41.2741 37 -41.7617 38 -41.7981 39 -41.7316 40 -44.7533
41 -44.6877 42 -39.7478 43 -39.7276 44 -39.7143 45 -39.7591
46 -39.7125 47 -39.7979 48 -42.9123 49 -42.9319 50 -42.8881
51 -42.9562 52 -41.7771 53 -41.6916 54 -43.5666 55 -41.3965
56 -41.3504 57 -41.4962 58 -41.8240 59 -41.8527 60 -41.8029
61 -44.8329 62 -44.7327 63 -39.9214 64 -39.8450 65 -39.8369
66 -39.8302 67 -39.7340 68 -39.7956 69 -42.9078 70 -42.9097
71 -43.0325 72 -43.0534
E-fermi : -5.1808 XC(G=0): -1.0333 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -25.0033 2.00000
3 -24.5153 2.00000
4 -24.4471 2.00000
5 -24.1765 2.00000
6 -24.0596 2.00000
7 -23.6670 2.00000
8 -23.5276 2.00000
9 -20.5189 2.00000
10 -20.5135 2.00000
11 -20.3271 2.00000
12 -20.3220 2.00000
13 -19.5454 2.00000
14 -19.5410 2.00000
15 -17.3085 2.00000
16 -17.2265 2.00000
17 -16.8250 2.00000
18 -16.6973 2.00000
19 -16.4201 2.00000
20 -16.2723 2.00000
21 -13.7226 2.00000
22 -13.5918 2.00000
23 -13.3781 2.00000
24 -13.2291 2.00000
25 -12.8105 2.00000
26 -12.7591 2.00000
27 -12.5692 2.00000
28 -12.5101 2.00000
29 -12.2723 2.00000
30 -12.1361 2.00000
31 -11.7142 2.00000
32 -11.6204 2.00000
33 -11.4445 2.00000
34 -11.3376 2.00000
35 -11.3056 2.00000
36 -11.2811 2.00000
37 -10.5660 2.00000
38 -10.5180 2.00000
39 -10.2534 2.00000
40 -10.1741 2.00000
41 -10.0222 2.00000
42 -9.9209 2.00000
43 -9.8617 2.00000
44 -9.7824 2.00000
45 -9.6608 2.00000
46 -9.6445 2.00000
47 -9.5508 2.00000
48 -9.5157 2.00000
49 -9.4483 2.00000
50 -9.3887 2.00000
51 -9.2938 2.00000
52 -9.2044 2.00000
53 -9.1575 2.00000
54 -9.0968 2.00000
55 -9.0756 2.00000
56 -8.9360 2.00000
57 -8.8160 2.00000
58 -8.7115 2.00000
59 -8.6379 2.00000
60 -8.6372 2.00000
61 -8.4800 2.00000
62 -8.4454 2.00000
63 -8.2235 2.00000
64 -8.1817 2.00000
65 -8.1089 2.00000
66 -8.0689 2.00000
67 -7.9231 2.00000
68 -7.9211 2.00000
69 -7.8654 2.00000
70 -7.7852 2.00000
71 -7.5321 2.00000
72 -7.4675 2.00000
73 -7.4403 2.00000
74 -7.3485 2.00000
75 -7.2024 2.00000
76 -7.1143 2.00000
77 -7.0648 2.00000
78 -7.0311 2.00000
79 -6.8848 2.00000
80 -6.8499 2.00000
81 -6.7842 2.00000
82 -6.7269 2.00000
83 -6.7162 2.00000
84 -6.5604 2.00000
85 -6.1036 2.00000
86 -6.0535 2.00000
87 -5.9463 2.00000
88 -5.8884 2.00001
89 -5.3888 2.05761
90 -5.3881 2.05704
91 -5.3415 1.98179
92 -5.3163 1.90356
93 -0.8338 -0.00000
94 -0.7607 -0.00000
95 -0.3729 -0.00000
96 -0.3112 -0.00000
97 -0.1961 -0.00000
98 -0.1086 -0.00000
99 -0.0452 -0.00000
100 -0.0143 -0.00000
101 0.1519 0.00000
102 0.2510 0.00000
103 0.2867 0.00000
104 0.3431 0.00000
105 0.3847 0.00000
106 0.4057 0.00000
107 0.5219 0.00000
108 0.5333 0.00000
109 0.5618 0.00000
110 0.6135 0.00000
111 0.6530 0.00000
112 0.6666 0.00000
113 0.6726 0.00000
114 0.7044 0.00000
115 0.7494 0.00000
116 0.7743 0.00000
117 0.8075 0.00000
118 0.8194 0.00000
119 0.8390 0.00000
120 0.8547 0.00000
121 0.9088 0.00000
122 0.9197 0.00000
123 0.9352 0.00000
124 1.0521 0.00000
125 1.0641 0.00000
126 1.0755 0.00000
127 1.0955 0.00000
128 1.1178 0.00000
129 1.1584 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -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 4994.67105 3985.74759 5424.97029 644.49582 -456.79197 1348.53879
Hartree 6972.06916 6119.16428 7671.28351 545.75979 -384.41349 1299.47836
E(xc) -723.87871 -724.17752 -723.97903 0.27315 -0.29848 -0.06398
Local -13958.04933-12093.96193-15063.91164 -1182.60564 819.50027 -2649.98171
n-local -65.33271 -62.90139 -64.58431 -0.11330 -0.26347 -1.37348
augment 10.94507 10.19949 10.07321 -0.35182 1.46425 -0.04911
Kinetic 2746.41873 2742.29238 2722.42452 -7.11273 20.82123 3.82141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3940016 -10.8743626 -10.9607019 0.3452690 0.0183358 0.3702872
in kB -1.8503371 -1.9358508 -1.9512209 0.0614647 0.0032641 0.0659184
external PRESSURE = -1.9124696 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
-----------------------------------------------------------------------------------------------
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0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.318E+00 -.305E+01 -.264E+00 0.150E-03 -.964E-04 -.627E-04
0.154E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.250E+00 0.374E-04 0.828E-05 0.109E-04
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0.717E+02 -.609E+02 -.954E+02 -.688E+02 0.603E+02 0.943E+02 -.288E+01 0.571E+00 0.121E+01 -.179E-03 -.625E-04 0.494E-04
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0.750E+02 -.560E+02 -.103E+03 -.819E+02 0.531E+02 0.121E+03 0.688E+01 0.288E+01 -.176E+02 0.324E-03 -.637E-04 -.553E-04
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0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.678E-05 -.841E-05 0.696E-04
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0.283E+01 0.677E+02 0.277E+02 0.422E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.145E-04 0.269E-05 -.155E-04
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0.113E+03 0.271E+00 -.449E+02 -.120E+03 -.215E+01 0.483E+02 0.737E+01 0.186E+01 -.336E+01 -.137E-04 -.627E-05 0.545E-04
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0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.225E+01 0.112E+01 -.591E-04 0.401E-04 0.170E-05
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0.138E+02 -.455E+01 -.820E+02 -.138E+02 0.357E+01 0.873E+02 0.781E-01 0.100E+01 -.529E+01 -.361E-04 -.129E-04 0.652E-04
0.388E+02 0.250E+02 0.388E+01 -.419E+02 -.288E+02 -.622E+01 0.319E+01 0.373E+01 0.236E+01 -.665E-04 -.166E-04 -.208E-04
0.396E+02 -.662E+02 -.105E+02 -.418E+02 0.710E+02 0.973E+01 0.216E+01 -.479E+01 0.822E+00 -.510E-04 -.208E-04 0.104E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.196E-04 -.729E-04 0.441E-04
0.401E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.556E+00 -.532E+01 -.211E-04 -.336E-04 0.609E-04
0.618E+02 -.152E+02 -.418E+00 -.666E+02 0.128E+02 -.686E+00 0.474E+01 0.232E+01 0.110E+01 -.841E-05 -.341E-04 0.335E-04
-.355E+02 -.891E+02 0.869E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.194E-04 -.671E-04 -.612E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.963E+02 0.768E+02 -.345E+00 -.604E+01 -.568E+01 -.220E-04 -.257E-04 0.472E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 -.286E-05 0.260E-04 -.676E-05
-.716E+02 0.257E+02 -.192E+02 0.740E+02 -.265E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.402E-04 -.198E-04 0.190E-04
0.369E+02 0.444E+02 0.124E-01 -.396E+02 -.457E+02 0.968E+00 0.263E+01 0.134E+01 -.982E+00 -.672E-04 0.560E-04 0.370E-04
0.651E+01 0.174E+01 0.527E+02 -.705E+01 0.521E-01 -.552E+02 0.542E+00 -.179E+01 0.249E+01 -.514E-04 0.963E-04 0.358E-05
0.363E+02 -.230E+01 -.284E+02 -.386E+02 0.430E+01 0.286E+02 0.231E+01 -.201E+01 -.197E+00 0.320E-04 0.116E-04 0.226E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.424E-04 0.775E-04 -.881E-05
-.287E+02 -.579E+02 -.552E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 -.690E-04 -.186E-03 -.531E-04
-.761E+02 0.573E+02 -.449E+02 0.817E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 -.192E-03 0.143E-03 -.773E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.182E-03 0.119E-03 -.117E-03
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.540E+01 -.431E+01 0.627E-04 -.108E-03 0.190E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.584E+02 -.319E+02 -.171E-12 -.412E-12 -.114E-12 -.388E+02 0.584E+02 0.319E+02 0.850E-03 -.863E-03 -.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30927 10.55549 4.77362 0.009208 -0.002986 0.004352
7.86803 7.95179 4.04201 -0.004245 -0.010301 0.004551
3.96206 9.13074 3.29359 0.002295 0.000783 0.000132
19.49977 12.76289 7.41551 0.026563 0.005732 -0.002794
16.61466 11.61136 7.44815 -0.004206 -0.026821 0.034506
17.99854 15.50420 7.41347 -0.001497 0.003917 -0.004537
7.92656 9.81516 4.14731 -0.003747 -0.013400 -0.013114
4.90903 10.72439 3.55901 -0.004388 0.011277 -0.002149
10.67005 10.80004 5.28844 -0.010935 0.017806 0.001374
13.33775 9.50536 5.29362 -0.007775 0.015265 -0.032255
11.10159 8.45713 7.15495 -0.013447 -0.017894 0.012125
18.31852 11.48646 6.69971 0.026408 0.002189 0.051647
19.42565 14.49461 6.74224 0.026633 0.021676 0.008862
19.22219 8.43214 6.64397 -0.001334 0.002279 0.017156
17.27521 6.40442 5.58648 -0.016733 0.012876 0.016251
17.12027 7.32180 8.51210 0.023874 0.009681 0.038239
8.30284 10.47349 2.67843 0.010052 -0.008242 -0.011265
9.12597 10.22154 5.21018 -0.010489 0.006390 0.006162
5.64353 11.24193 2.14447 -0.004855 -0.005142 0.011380
3.84846 11.94594 3.96508 0.007959 0.001098 -0.001228
18.23692 11.65194 5.05499 -0.015084 0.007653 0.006433
18.90657 9.99053 7.06234 0.015724 0.002466 -0.007383
19.30041 14.27846 5.08561 0.002818 -0.005938 -0.014614
20.85366 15.32290 6.97745 -0.003224 0.020134 0.010267
11.70952 9.54131 5.91410 0.023723 -0.012080 -0.018894
10.22731 9.21275 8.43550 -0.015238 0.001476 0.003755
13.98167 11.10542 5.37326 0.012343 0.064805 -0.026978
17.86086 7.38946 6.91566 0.008203 -0.001986 -0.029958
18.17757 7.69739 9.81704 -0.009349 -0.011011 -0.014754
18.32501 5.15034 5.02687 0.004054 0.006859 -0.012420
5.96104 9.98282 5.65055 -0.001334 0.005011 -0.000059
6.54543 11.57210 5.13603 -0.002534 -0.001975 -0.003444
7.53913 10.87985 2.21776 -0.008219 -0.000515 -0.003131
7.71316 7.49100 5.02880 -0.005652 -0.005742 0.011790
8.81927 7.57020 3.64103 0.002178 0.000269 -0.002785
7.06483 7.60992 3.37161 -0.002600 0.001797 -0.002825
3.16692 9.25520 2.54253 -0.001740 0.001397 -0.000251
3.49576 8.77619 4.22638 -0.001490 0.003339 -0.000357
4.63384 8.33449 2.93927 -0.001588 -0.007537 -0.001108
5.08796 11.70392 1.49721 -0.007834 0.006632 -0.006351
2.99654 11.69920 4.35505 -0.005228 -0.010198 0.004409
11.16256 11.19935 3.94137 0.001642 0.003237 -0.008857
10.63707 11.97671 6.20428 -0.003493 0.002762 0.005022
14.06666 8.46583 6.08614 0.001925 -0.004638 0.000306
13.40860 9.15864 3.84413 -0.023668 -0.041942 -0.024316
10.15803 7.47432 6.54994 -0.004186 -0.007818 0.000293
12.28656 7.77182 7.74274 -0.001941 0.002791 -0.002373
9.27885 9.54277 8.27097 0.001376 -0.006873 -0.003098
10.70690 9.82125 9.09504 0.001842 0.005475 0.006658
14.68925 11.39962 4.70188 -0.026311 -0.041552 -0.036657
14.15634 11.54857 6.27227 -0.080204 0.005129 -0.001465
19.37362 12.79193 8.51142 0.006157 0.001725 -0.000607
20.52115 12.38789 7.22890 0.033635 0.014051 0.000557
18.61172 12.49624 4.72528 -0.008787 -0.005925 0.001991
16.60999 11.41264 8.53002 0.045485 0.030738 0.011258
15.96828 10.86171 6.96969 0.013516 -0.020278 0.028413
16.17189 12.60487 7.27461 0.009631 -0.005188 0.017344
17.97573 16.51275 6.97233 0.002340 -0.001589 0.001833
18.05998 15.61440 8.50776 0.004082 0.002538 -0.005224
17.03632 15.02139 7.18609 -0.007166 0.000501 -0.000904
19.53804 15.02702 4.51587 0.002226 -0.000182 -0.000920
20.86505 16.02328 7.64766 -0.002201 -0.011015 -0.011261
19.56762 8.33201 5.19274 0.001862 -0.000944 -0.001771
20.39799 8.02514 7.46612 0.000216 -0.002461 -0.000193
16.02148 5.76475 6.07937 0.006183 0.004790 -0.001826
17.02917 7.26129 4.39308 0.002022 0.005056 -0.003196
16.00441 8.30942 8.60695 -0.001772 -0.007602 0.003561
16.60617 5.93257 8.68751 0.000916 -0.004651 -0.000276
18.37494 8.66961 10.04001 -0.001085 0.000072 -0.001801
18.98887 7.11593 10.01391 -0.008403 0.007194 -0.002383
19.06327 5.37174 4.36271 -0.003414 -0.003972 -0.000752
18.61051 4.39432 5.64493 0.000305 -0.010472 -0.000093
-----------------------------------------------------------------------------------
total drift: -0.000380 -0.012137 -0.002122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4727415940 eV
energy without entropy= -383.5228173898 energy(sigma->0) = -383.48943353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.677 0.962 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.982 0.235 1.897
12 0.666 0.962 0.337 1.965
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.214
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.164
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 0.152
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 0.152
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 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 691.558
User time (sec): 624.524
System time (sec): 67.034
Elapsed time (sec): 691.510
Maximum memory used (kb): 1304952.
Average memory used (kb): N/A
Minor page faults: 382907
Major page faults: 0
Voluntary context switches: 11662