iterations/neb0_image03_iter59_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 10:23:25
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.397 0.266- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.442 0.475 0.347- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.614 0.575 0.452- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.74 28 1.76
16 0.573 0.365 0.571- 68 1.49 67 1.50 29 1.71 28 1.76
17 0.274 0.521 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.74 11 1.75
26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.73
27 0.462 0.556 0.349- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 16 1.76 15 1.76
29 0.608 0.385 0.657- 69 1.04 70 1.06 16 1.71
30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.399- 10 1.49
45 0.443 0.456 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.579 0.409- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.540 0.474- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.298- 15 1.48
67 0.535 0.414 0.580- 16 1.50
68 0.556 0.295 0.584- 16 1.49
69 0.614 0.434 0.674- 29 1.04
70 0.636 0.355 0.672- 29 1.06
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.378- 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)
0.208197180 0.528125500 0.313651140
0.259510530 0.397260340 0.266412600
0.129554070 0.457226840 0.215294630
0.653684740 0.638582020 0.498300880
0.557727060 0.579817240 0.504608550
0.602572140 0.775093320 0.497492120
0.261955210 0.490465150 0.272074360
0.161456440 0.536587500 0.233178470
0.353333780 0.540631710 0.348846610
0.441526880 0.474994640 0.346648590
0.367648710 0.423309750 0.472784550
0.613942520 0.574654350 0.452371770
0.650577880 0.725021070 0.453096780
0.643510380 0.421522940 0.447575920
0.578096090 0.320379210 0.376340950
0.572834250 0.365104700 0.571154540
0.273919550 0.520981080 0.172579880
0.301977090 0.511849610 0.342130390
0.185709350 0.562849570 0.138841240
0.126333260 0.597583360 0.261908980
0.608712420 0.583174380 0.343154830
0.634139200 0.499921750 0.475239300
0.647335950 0.713322640 0.342687820
0.697897740 0.767199790 0.469291840
0.387801100 0.477625720 0.390301800
0.338228020 0.460485390 0.558600240
0.461710610 0.555826020 0.349163330
0.597934870 0.369489630 0.465313860
0.607970810 0.384734680 0.656807180
0.612406460 0.256746270 0.337889380
0.196540900 0.500050500 0.372573640
0.216149300 0.579046700 0.337349720
0.248933450 0.543885070 0.143303030
0.254068960 0.373970410 0.331992520
0.291127620 0.377983140 0.239527270
0.232702610 0.380856430 0.221258830
0.103178840 0.463951400 0.165124100
0.113729210 0.439989470 0.277413080
0.151504010 0.416815510 0.191883290
0.166943510 0.586029720 0.096137900
0.097784080 0.584561450 0.286685920
0.370018520 0.561448870 0.259954020
0.351880930 0.599166170 0.410844320
0.466368000 0.424089220 0.399367860
0.443366940 0.455552320 0.250522760
0.336228800 0.373805380 0.432473850
0.407194910 0.388723940 0.512001460
0.306604300 0.476926000 0.546595240
0.353821690 0.491780150 0.601776740
0.487160640 0.568802750 0.307763780
0.465535580 0.578760100 0.409226480
0.649154660 0.639824590 0.571283280
0.687966620 0.620709830 0.485845550
0.622252030 0.623800300 0.319231830
0.557955450 0.572114430 0.577308630
0.537038770 0.540402530 0.474328600
0.541933780 0.628407000 0.490745750
0.601580630 0.825626500 0.468421390
0.604795930 0.780737700 0.570440070
0.570423630 0.750923630 0.483031370
0.654050930 0.750929770 0.304356210
0.697910450 0.802045730 0.514558770
0.654582090 0.416290200 0.350830240
0.682595290 0.401005080 0.502542870
0.536287350 0.288990260 0.410437150
0.569911620 0.363494350 0.297742260
0.535132590 0.413726260 0.579599300
0.556392390 0.295331870 0.583934250
0.614257940 0.434373270 0.673875310
0.635949040 0.354824970 0.672422200
0.636832850 0.268289000 0.293579550
0.621626900 0.218694490 0.377775160
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)
0.20819718 0.52812550 0.31365114
0.25951053 0.39726034 0.26641260
0.12955407 0.45722684 0.21529463
0.65368474 0.63858202 0.49830088
0.55772706 0.57981724 0.50460855
0.60257214 0.77509332 0.49749212
0.26195521 0.49046515 0.27207436
0.16145644 0.53658750 0.23317847
0.35333378 0.54063171 0.34884661
0.44152688 0.47499464 0.34664859
0.36764871 0.42330975 0.47278455
0.61394252 0.57465435 0.45237177
0.65057788 0.72502107 0.45309678
0.64351038 0.42152294 0.44757592
0.57809609 0.32037921 0.37634095
0.57283425 0.36510470 0.57115454
0.27391955 0.52098108 0.17257988
0.30197709 0.51184961 0.34213039
0.18570935 0.56284957 0.13884124
0.12633326 0.59758336 0.26190898
0.60871242 0.58317438 0.34315483
0.63413920 0.49992175 0.47523930
0.64733595 0.71332264 0.34268782
0.69789774 0.76719979 0.46929184
0.38780110 0.47762572 0.39030180
0.33822802 0.46048539 0.55860024
0.46171061 0.55582602 0.34916333
0.59793487 0.36948963 0.46531386
0.60797081 0.38473468 0.65680718
0.61240646 0.25674627 0.33788938
0.19654090 0.50005050 0.37257364
0.21614930 0.57904670 0.33734972
0.24893345 0.54388507 0.14330303
0.25406896 0.37397041 0.33199252
0.29112762 0.37798314 0.23952727
0.23270261 0.38085643 0.22125883
0.10317884 0.46395140 0.16512410
0.11372921 0.43998947 0.27741308
0.15150401 0.41681551 0.19188329
0.16694351 0.58602972 0.09613790
0.09778408 0.58456145 0.28668592
0.37001852 0.56144887 0.25995402
0.35188093 0.59916617 0.41084432
0.46636800 0.42408922 0.39936786
0.44336694 0.45555232 0.25052276
0.33622880 0.37380538 0.43247385
0.40719491 0.38872394 0.51200146
0.30660430 0.47692600 0.54659524
0.35382169 0.49178015 0.60177674
0.48716064 0.56880275 0.30776378
0.46553558 0.57876010 0.40922648
0.64915466 0.63982459 0.57128328
0.68796662 0.62070983 0.48584555
0.62225203 0.62380030 0.31923183
0.55795545 0.57211443 0.57730863
0.53703877 0.54040253 0.47432860
0.54193378 0.62840700 0.49074575
0.60158063 0.82562650 0.46842139
0.60479593 0.78073770 0.57044007
0.57042363 0.75092363 0.48303137
0.65405093 0.75092977 0.30435621
0.69791045 0.80204573 0.51455877
0.65458209 0.41629020 0.35083024
0.68259529 0.40100508 0.50254287
0.53628735 0.28899026 0.41043715
0.56991162 0.36349435 0.29774226
0.53513259 0.41372626 0.57959930
0.55639239 0.29533187 0.58393425
0.61425794 0.43437327 0.67387531
0.63594904 0.35482497 0.67242220
0.63683285 0.26828900 0.29357955
0.62162690 0.21869449 0.37777516
position of ions in cartesian coordinates (Angst):
6.24591540 10.56251000 4.70476710
7.78531590 7.94520680 3.99618900
3.88662210 9.14453680 3.22941945
19.61054220 12.77164040 7.47451320
16.73181180 11.59634480 7.56912825
18.07716420 15.50186640 7.46238180
7.85865630 9.80930300 4.08111540
4.84369320 10.73175000 3.49767705
10.60001340 10.81263420 5.23269915
13.24580640 9.49989280 5.19972885
11.02946130 8.46619500 7.09176825
18.41827560 11.49308700 6.78557655
19.51733640 14.50042140 6.79645170
19.30531140 8.43045880 6.71363880
17.34288270 6.40758420 5.64511425
17.18502750 7.30209400 8.56731810
8.21758650 10.41962160 2.58869820
9.05931270 10.23699220 5.13195585
5.57128050 11.25699140 2.08261860
3.78999780 11.95166720 3.92863470
18.26137260 11.66348760 5.14732245
19.02417600 9.99843500 7.12858950
19.42007850 14.26645280 5.14031730
20.93693220 15.34399580 7.03937760
11.63403300 9.55251440 5.85452700
10.14684060 9.20970780 8.37900360
13.85131830 11.11652040 5.23744995
17.93804610 7.38979260 6.97970790
18.23912430 7.69469360 9.85210770
18.37219380 5.13492540 5.06834070
5.89622700 10.00101000 5.58860460
6.48447900 11.58093400 5.06024580
7.46800350 10.87770140 2.14954545
7.62206880 7.47940820 4.97988780
8.73382860 7.55966280 3.59290905
6.98107830 7.61712860 3.31888245
3.09536520 9.27902800 2.47686150
3.41187630 8.79978940 4.16119620
4.54512030 8.33631020 2.87824935
5.00830530 11.72059440 1.44206850
2.93352240 11.69122900 4.30028880
11.10055560 11.22897740 3.89931030
10.55642790 11.98332340 6.16266480
13.99104000 8.48178440 5.99051790
13.30100820 9.11104640 3.75784140
10.08686400 7.47610760 6.48710775
12.21584730 7.77447880 7.68002190
9.19812900 9.53852000 8.19892860
10.61465070 9.83560300 9.02665110
14.61481920 11.37605500 4.61645670
13.96606740 11.57520200 6.13839720
19.47463980 12.79649180 8.56924920
20.63899860 12.41419660 7.28768325
18.66756090 12.47600600 4.78847745
16.73866350 11.44228860 8.65962945
16.11116310 10.80805060 7.11492900
16.25801340 12.56814000 7.36118625
18.04741890 16.51253000 7.02632085
18.14387790 15.61475400 8.55660105
17.11270890 15.01847260 7.24547055
19.62152790 15.01859540 4.56534315
20.93731350 16.04091460 7.71838155
19.63746270 8.32580400 5.26245360
20.47785870 8.02010160 7.53814305
16.08862050 5.77980520 6.15655725
17.09734860 7.26988700 4.46613390
16.05397770 8.27452520 8.69398950
16.69177170 5.90663740 8.75901375
18.42773820 8.68746540 10.10812965
19.07847120 7.09649940 10.08633300
19.10498550 5.36578000 4.40369325
18.64880700 4.37388980 5.66662740
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1420 (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) : 0.1447271E+04 (-0.4419243E+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 = 14166.29953458
-Hartree energ DENC = -19686.00251779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74448983
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00431161
eigenvalues EBANDS = -1102.61603574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.27111145 eV
energy without entropy = 1447.27542306 energy(sigma->0) = 1447.27254866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223388E+04 (-0.1147293E+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 = 14166.29953458
-Hartree energ DENC = -19686.00251779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74448983
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05122087
eigenvalues EBANDS = -2326.06002910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.88265058 eV
energy without entropy = 223.83142971 energy(sigma->0) = 223.86557695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5864745E+03 (-0.5832664E+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 = 14166.29953458
-Hartree energ DENC = -19686.00251779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74448983
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03636543
eigenvalues EBANDS = -2912.51970664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.59188241 eV
energy without entropy = -362.62824784 energy(sigma->0) = -362.60400422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7065820E+02 (-0.7041641E+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 = 14166.29953458
-Hartree energ DENC = -19686.00251779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74448983
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03846134
eigenvalues EBANDS = -2983.18000100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25008086 eV
energy without entropy = -433.28854219 energy(sigma->0) = -433.26290130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1593717E+01 (-0.1591112E+01)
number of electron 183.9999909 magnetization
augmentation part 8.2751501 magnetization
Broyden mixing:
rms(total) = 0.42581E+01 rms(broyden)= 0.42557E+01
rms(prec ) = 0.44181E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -19686.00251779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74448983
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03875701
eigenvalues EBANDS = -2984.77401389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84379807 eV
energy without entropy = -434.88255508 energy(sigma->0) = -434.85671708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583758E+02 (-0.1478055E+02)
number of electron 183.9999929 magnetization
augmentation part 6.3807578 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20114.33517147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01894824
PAW double counting = 10125.68107465 -9980.18302052
entropy T*S EENTRO = 0.05575579
eigenvalues EBANDS = -2530.78504070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00621382 eV
energy without entropy = -389.06196961 energy(sigma->0) = -389.02479908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455199E+01 (-0.1355951E+01)
number of electron 183.9999930 magnetization
augmentation part 6.0923851 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20256.68282163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18844816
PAW double counting = 15020.93059239 -14876.14669128
entropy T*S EENTRO = 0.03338742
eigenvalues EBANDS = -2392.41517034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55101510 eV
energy without entropy = -385.58440252 energy(sigma->0) = -385.56214424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1463695E+01 (-0.2469964E+00)
number of electron 183.9999930 magnetization
augmentation part 6.1865462 magnetization
Broyden mixing:
rms(total) = 0.43867E+00 rms(broyden)= 0.43859E+00
rms(prec ) = 0.45839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.2392 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20329.82854121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17315576
PAW double counting = 17224.14648881 -17079.57173203
entropy T*S EENTRO = 0.04155565
eigenvalues EBANDS = -2321.58948729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08732013 eV
energy without entropy = -384.12887578 energy(sigma->0) = -384.10117202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5339397E+00 (-0.1839523E+00)
number of electron 183.9999930 magnetization
augmentation part 6.1617654 magnetization
Broyden mixing:
rms(total) = 0.14171E+00 rms(broyden)= 0.14156E+00
rms(prec ) = 0.15989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.2889 1.0911 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20410.46837359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.26798683
PAW double counting = 18878.38365592 -18734.10634001
entropy T*S EENTRO = 0.02445724
eigenvalues EBANDS = -2244.19600698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55338041 eV
energy without entropy = -383.57783765 energy(sigma->0) = -383.56153282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9742582E-01 (-0.1770242E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1518550 magnetization
Broyden mixing:
rms(total) = 0.97002E-01 rms(broyden)= 0.96961E-01
rms(prec ) = 0.11392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.2677 1.2281 0.9275 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20428.68635589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.79171240
PAW double counting = 18986.26035493 -18841.96217814
entropy T*S EENTRO = 0.04567686
eigenvalues EBANDS = -2226.44640493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45595459 eV
energy without entropy = -383.50163144 energy(sigma->0) = -383.47118021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3032945E-01 (-0.1866836E-01)
number of electron 183.9999930 magnetization
augmentation part 6.1513795 magnetization
Broyden mixing:
rms(total) = 0.84032E-01 rms(broyden)= 0.83850E-01
rms(prec ) = 0.98557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
2.2700 1.3342 0.9408 0.9408 0.7665 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20444.12049643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07621658
PAW double counting = 18998.40989466 -18854.05813890
entropy T*S EENTRO = 0.05152918
eigenvalues EBANDS = -2211.32587042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42562514 eV
energy without entropy = -383.47715432 energy(sigma->0) = -383.44280153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2006267E-01 (-0.3380334E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1468856 magnetization
Broyden mixing:
rms(total) = 0.48705E-01 rms(broyden)= 0.48573E-01
rms(prec ) = 0.63957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.2423 1.4495 1.1067 1.1067 0.7967 0.7967 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20452.03345453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24591188
PAW double counting = 19007.76730730 -18863.40053435
entropy T*S EENTRO = 0.05023142
eigenvalues EBANDS = -2203.57626437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40556246 eV
energy without entropy = -383.45579389 energy(sigma->0) = -383.42230627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9539303E-02 (-0.3904178E-02)
number of electron 183.9999930 magnetization
augmentation part 6.1436355 magnetization
Broyden mixing:
rms(total) = 0.54489E-01 rms(broyden)= 0.54394E-01
rms(prec ) = 0.67608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.2716 2.2716 1.0851 1.0851 0.7709 0.7709 0.5607 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20465.19477281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46762307
PAW double counting = 18998.33903358 -18853.93979525
entropy T*S EENTRO = 0.04973118
eigenvalues EBANDS = -2190.65908311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39602316 eV
energy without entropy = -383.44575434 energy(sigma->0) = -383.41260022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4127148E-02 (-0.1125108E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1458298 magnetization
Broyden mixing:
rms(total) = 0.65970E-01 rms(broyden)= 0.65752E-01
rms(prec ) = 0.76712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.4360 2.4360 1.0665 1.0665 0.9546 0.9546 0.5522 0.5522 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20478.27286827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65116964
PAW double counting = 18975.20499123 -18830.76715832
entropy T*S EENTRO = 0.05391173
eigenvalues EBANDS = -2177.80318220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39189601 eV
energy without entropy = -383.44580774 energy(sigma->0) = -383.40986659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6219794E-02 (-0.3328050E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1429379 magnetization
Broyden mixing:
rms(total) = 0.43475E-01 rms(broyden)= 0.43369E-01
rms(prec ) = 0.52030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.7074 2.7074 1.1193 1.1193 0.9896 0.8695 0.8695 0.4496 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20486.43449912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77325364
PAW double counting = 18966.98764756 -18822.53632133
entropy T*S EENTRO = 0.05115894
eigenvalues EBANDS = -2169.76815609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38567622 eV
energy without entropy = -383.43683516 energy(sigma->0) = -383.40272920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1860835E-02 (-0.1950366E-02)
number of electron 183.9999930 magnetization
augmentation part 6.1425985 magnetization
Broyden mixing:
rms(total) = 0.39956E-01 rms(broyden)= 0.39796E-01
rms(prec ) = 0.45685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
3.2371 2.5357 1.0105 1.0105 1.0614 1.0614 0.9445 0.5774 0.5774 0.3328
0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20497.16110108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91459310
PAW double counting = 18953.89673403 -18809.42787373
entropy T*S EENTRO = 0.05082405
eigenvalues EBANDS = -2159.20195360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38753705 eV
energy without entropy = -383.43836110 energy(sigma->0) = -383.40447840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4972635E-02 (-0.8196740E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1405927 magnetization
Broyden mixing:
rms(total) = 0.21313E-01 rms(broyden)= 0.21184E-01
rms(prec ) = 0.26053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
3.6129 2.4742 1.0801 1.0801 1.1612 1.1612 1.0930 0.7031 0.7031 0.4932
0.3515 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20504.63890768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99093138
PAW double counting = 18940.84270966 -18796.36725639
entropy T*S EENTRO = 0.04905403
eigenvalues EBANDS = -2151.81028088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39250969 eV
energy without entropy = -383.44156372 energy(sigma->0) = -383.40886103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1019058E-01 (-0.5550413E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1400101 magnetization
Broyden mixing:
rms(total) = 0.14357E-01 rms(broyden)= 0.14274E-01
rms(prec ) = 0.17368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
4.2684 2.4349 2.0472 1.0632 1.0632 1.1393 1.0245 1.0245 0.6631 0.6631
0.4793 0.3537 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20511.85699897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04545628
PAW double counting = 18933.14383240 -18788.66660068
entropy T*S EENTRO = 0.04970638
eigenvalues EBANDS = -2144.65933587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40270027 eV
energy without entropy = -383.45240665 energy(sigma->0) = -383.41926906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1031321E-01 (-0.2582917E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1400045 magnetization
Broyden mixing:
rms(total) = 0.86136E-02 rms(broyden)= 0.85803E-02
rms(prec ) = 0.10473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
5.0251 2.4871 2.4871 1.0325 1.0325 1.1100 1.1100 1.0806 0.7479 0.7087
0.7087 0.4829 0.3544 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20518.03556599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07213895
PAW double counting = 18925.33749326 -18780.85854906
entropy T*S EENTRO = 0.04927553
eigenvalues EBANDS = -2138.51904635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41301347 eV
energy without entropy = -383.46228900 energy(sigma->0) = -383.42943865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7007286E-02 (-0.9642365E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1400660 magnetization
Broyden mixing:
rms(total) = 0.79040E-02 rms(broyden)= 0.78879E-02
rms(prec ) = 0.90090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
5.7904 2.7029 2.4506 1.0998 1.0998 1.1811 1.1811 1.1873 0.8269 0.8269
0.6594 0.6594 0.4757 0.3542 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20520.95779794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07997273
PAW double counting = 18925.05081512 -18780.57169368
entropy T*S EENTRO = 0.04951778
eigenvalues EBANDS = -2135.61207495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42002076 eV
energy without entropy = -383.46953854 energy(sigma->0) = -383.43652669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5842689E-02 (-0.3604169E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1398045 magnetization
Broyden mixing:
rms(total) = 0.53247E-02 rms(broyden)= 0.53232E-02
rms(prec ) = 0.60872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
6.4900 3.1275 2.4308 1.6468 1.2326 1.2326 1.0218 1.0218 0.9358 0.9358
0.8041 0.6702 0.6702 0.4782 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20522.50775629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07826415
PAW double counting = 18928.16301099 -18783.68297830
entropy T*S EENTRO = 0.04944624
eigenvalues EBANDS = -2134.06709043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42586345 eV
energy without entropy = -383.47530970 energy(sigma->0) = -383.44234553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5458388E-02 (-0.3000932E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1399690 magnetization
Broyden mixing:
rms(total) = 0.26458E-02 rms(broyden)= 0.26305E-02
rms(prec ) = 0.31800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
6.9225 3.2913 2.2480 2.2480 1.1833 1.1833 1.0404 1.0404 1.0363 1.0363
0.8574 0.7625 0.6731 0.6731 0.4775 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.30462034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06907318
PAW double counting = 18932.72396799 -18788.24332464
entropy T*S EENTRO = 0.04954066
eigenvalues EBANDS = -2133.26719887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43132184 eV
energy without entropy = -383.48086250 energy(sigma->0) = -383.44783539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2628215E-02 (-0.1360073E-04)
number of electron 183.9999930 magnetization
augmentation part 6.1400561 magnetization
Broyden mixing:
rms(total) = 0.25970E-02 rms(broyden)= 0.25891E-02
rms(prec ) = 0.29447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
7.4555 3.5735 2.3837 2.3837 1.5882 0.9858 0.9858 1.1126 1.0320 1.0320
0.9164 0.9164 0.8304 0.6771 0.6771 0.4774 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.60283299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06425814
PAW double counting = 18933.59599282 -18789.11447279
entropy T*S EENTRO = 0.04948033
eigenvalues EBANDS = -2132.96761574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43395005 eV
energy without entropy = -383.48343039 energy(sigma->0) = -383.45044350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1879041E-02 (-0.8546154E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1399124 magnetization
Broyden mixing:
rms(total) = 0.14734E-02 rms(broyden)= 0.14660E-02
rms(prec ) = 0.16792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
7.5894 3.8071 2.4397 2.4397 1.6291 1.1505 1.1505 1.1306 1.1306 0.9885
0.9885 0.8795 0.8795 0.7521 0.6727 0.6727 0.4775 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.80021165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06185922
PAW double counting = 18934.57061748 -18790.08922262
entropy T*S EENTRO = 0.04943522
eigenvalues EBANDS = -2132.76954692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43582909 eV
energy without entropy = -383.48526431 energy(sigma->0) = -383.45230750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7839805E-03 (-0.3141858E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1399012 magnetization
Broyden mixing:
rms(total) = 0.16026E-02 rms(broyden)= 0.16008E-02
rms(prec ) = 0.17802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
8.1235 4.7209 2.6391 2.6391 1.6097 1.6097 0.9600 0.9600 1.0174 1.0174
1.0929 1.0508 1.0508 0.7748 0.7748 0.6760 0.6760 0.4774 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.88290977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06139523
PAW double counting = 18934.46170579 -18789.98051655
entropy T*S EENTRO = 0.04948849
eigenvalues EBANDS = -2132.68701645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43661307 eV
energy without entropy = -383.48610157 energy(sigma->0) = -383.45310924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6097689E-03 (-0.2969257E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1398266 magnetization
Broyden mixing:
rms(total) = 0.58323E-03 rms(broyden)= 0.58022E-03
rms(prec ) = 0.66628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
8.1775 5.0333 2.5986 2.5986 1.9117 1.5065 1.1657 1.1237 1.1237 0.9849
0.9849 0.9896 0.9896 0.7872 0.7733 0.7733 0.6767 0.6767 0.4775 0.3543
0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.92954153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06014104
PAW double counting = 18934.11146214 -18789.63042286
entropy T*S EENTRO = 0.04945216
eigenvalues EBANDS = -2132.63955397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43722284 eV
energy without entropy = -383.48667500 energy(sigma->0) = -383.45370690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1692969E-03 (-0.6102492E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1398101 magnetization
Broyden mixing:
rms(total) = 0.39866E-03 rms(broyden)= 0.39662E-03
rms(prec ) = 0.46121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
8.3451 5.2545 2.6427 2.6427 1.9015 1.9015 1.1247 1.1247 1.1238 1.0172
1.0172 0.9801 0.9801 0.8771 0.8771 0.8426 0.8426 0.6764 0.6764 0.4775
0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.94211297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06016852
PAW double counting = 18933.88751026 -18789.40664686
entropy T*S EENTRO = 0.04945103
eigenvalues EBANDS = -2132.62700230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43739214 eV
energy without entropy = -383.48684317 energy(sigma->0) = -383.45387582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1281617E-03 (-0.3788094E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1398271 magnetization
Broyden mixing:
rms(total) = 0.37159E-03 rms(broyden)= 0.37032E-03
rms(prec ) = 0.41512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
8.4335 5.5541 2.6442 2.5544 2.2839 2.2839 1.0059 1.0059 1.1253 1.1253
1.0659 1.0659 0.9616 0.9616 0.8645 0.8645 0.8050 0.8050 0.6752 0.6752
0.4775 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.95466631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05986311
PAW double counting = 18933.55613029 -18789.07525128
entropy T*S EENTRO = 0.04946595
eigenvalues EBANDS = -2132.61430225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43752030 eV
energy without entropy = -383.48698626 energy(sigma->0) = -383.45400895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7229811E-04 (-0.1641314E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1398399 magnetization
Broyden mixing:
rms(total) = 0.31628E-03 rms(broyden)= 0.31605E-03
rms(prec ) = 0.35781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
8.5354 5.6131 3.0872 2.5534 2.2320 2.2320 1.0751 1.0751 1.1754 1.1754
1.1658 1.1658 0.9235 0.9235 1.0049 1.0049 0.8231 0.8231 0.8189 0.6759
0.6759 0.4775 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.96613256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05984007
PAW double counting = 18933.55237744 -18789.07147629
entropy T*S EENTRO = 0.04946519
eigenvalues EBANDS = -2132.60290663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43759260 eV
energy without entropy = -383.48705779 energy(sigma->0) = -383.45408100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5195619E-04 (-0.1678548E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1398417 magnetization
Broyden mixing:
rms(total) = 0.10281E-03 rms(broyden)= 0.10157E-03
rms(prec ) = 0.12144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
8.6757 6.0439 3.5975 2.4689 2.2817 2.1467 2.1467 1.1706 1.1706 1.1209
1.1209 1.0337 1.0337 1.0511 0.9044 0.9044 0.8567 0.8567 0.7876 0.7876
0.6758 0.6758 0.4775 0.3543 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.97892217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05994248
PAW double counting = 18933.46346752 -18788.98250807
entropy T*S EENTRO = 0.04945828
eigenvalues EBANDS = -2132.59032277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43764456 eV
energy without entropy = -383.48710283 energy(sigma->0) = -383.45413065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2802812E-04 (-0.1305826E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1398289 magnetization
Broyden mixing:
rms(total) = 0.23713E-03 rms(broyden)= 0.23655E-03
rms(prec ) = 0.26446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
8.7321 6.3000 3.9026 2.4655 2.4655 1.9600 1.9600 1.2669 1.2669 1.1617
1.1617 1.0400 1.0400 0.9399 0.9399 1.0473 0.8782 0.8782 0.8319 0.8127
0.8127 0.6758 0.6758 0.3543 0.3543 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.98553255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06000887
PAW double counting = 18933.51225778 -18789.03130278
entropy T*S EENTRO = 0.04945101
eigenvalues EBANDS = -2132.58379510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43767258 eV
energy without entropy = -383.48712360 energy(sigma->0) = -383.45415626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6973798E-05 (-0.4547511E-07)
number of electron 183.9999930 magnetization
augmentation part 6.1398289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14166.29953458
-Hartree energ DENC = -20523.98732728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05997717
PAW double counting = 18933.49466723 -18789.01370729
entropy T*S EENTRO = 0.04945876
eigenvalues EBANDS = -2132.58198833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43767956 eV
energy without entropy = -383.48713831 energy(sigma->0) = -383.45416581
--------------------------------------------------------------------------------------------------------
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 -57.5579 2 -57.4002 3 -57.9603 4 -57.6592 5 -57.5611
6 -58.0434 7 -93.0486 8 -93.4984 9 -93.0373 10 -92.7731
11 -92.7829 12 -93.1714 13 -93.5859 14 -93.1420 15 -92.8496
16 -92.8003 17 -79.3587 18 -79.7194 19 -80.4188 20 -80.2229
21 -79.5559 22 -79.7989 23 -80.4963 24 -80.2776 25 -71.9976
26 -72.2243 27 -72.2311 28 -71.9445 29 -72.2507 30 -72.3359
31 -41.6831 32 -41.5894 33 -43.3874 34 -41.1919 35 -41.1564
36 -41.2528 37 -41.7669 38 -41.7985 39 -41.7269 40 -44.7389
41 -44.6660 42 -39.7551 43 -39.7138 44 -39.7331 45 -39.7481
46 -39.6912 47 -39.7773 48 -42.8890 49 -42.9586 50 -42.8910
51 -42.9454 52 -41.7905 53 -41.6895 54 -43.6370 55 -41.3788
56 -41.3200 57 -41.4523 58 -41.8263 59 -41.8582 60 -41.8023
61 -44.8477 62 -44.6740 63 -39.9370 64 -39.8394 65 -39.8517
66 -39.9049 67 -39.7298 68 -39.8169 69 -42.7388 70 -42.6232
71 -43.0553 72 -43.1734
E-fermi : -5.2072 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0536 2.00000
2 -24.9899 2.00000
3 -24.4869 2.00000
4 -24.4354 2.00000
5 -24.1791 2.00000
6 -24.0570 2.00000
7 -23.6677 2.00000
8 -23.5317 2.00000
9 -20.5421 2.00000
10 -20.5236 2.00000
11 -20.3281 2.00000
12 -20.2380 2.00000
13 -19.5659 2.00000
14 -19.5097 2.00000
15 -17.3059 2.00000
16 -17.2181 2.00000
17 -16.8190 2.00000
18 -16.6897 2.00000
19 -16.4070 2.00000
20 -16.2580 2.00000
21 -13.7147 2.00000
22 -13.5792 2.00000
23 -13.3719 2.00000
24 -13.2307 2.00000
25 -12.8152 2.00000
26 -12.7583 2.00000
27 -12.5332 2.00000
28 -12.4836 2.00000
29 -12.2951 2.00000
30 -12.1273 2.00000
31 -11.7454 2.00000
32 -11.6117 2.00000
33 -11.5027 2.00000
34 -11.3187 2.00000
35 -11.2791 2.00000
36 -11.1522 2.00000
37 -10.5697 2.00000
38 -10.5322 2.00000
39 -10.2668 2.00000
40 -10.1711 2.00000
41 -10.0144 2.00000
42 -9.9176 2.00000
43 -9.8486 2.00000
44 -9.7779 2.00000
45 -9.6509 2.00000
46 -9.6341 2.00000
47 -9.5478 2.00000
48 -9.4930 2.00000
49 -9.4462 2.00000
50 -9.3605 2.00000
51 -9.2880 2.00000
52 -9.1965 2.00000
53 -9.1368 2.00000
54 -9.0832 2.00000
55 -9.0641 2.00000
56 -8.9353 2.00000
57 -8.7940 2.00000
58 -8.7096 2.00000
59 -8.6299 2.00000
60 -8.6271 2.00000
61 -8.4965 2.00000
62 -8.4556 2.00000
63 -8.2458 2.00000
64 -8.1998 2.00000
65 -8.0855 2.00000
66 -8.0529 2.00000
67 -7.9222 2.00000
68 -7.9022 2.00000
69 -7.8521 2.00000
70 -7.7886 2.00000
71 -7.5433 2.00000
72 -7.4794 2.00000
73 -7.4522 2.00000
74 -7.3470 2.00000
75 -7.2151 2.00000
76 -7.1200 2.00000
77 -7.0784 2.00000
78 -7.0092 2.00000
79 -6.8909 2.00000
80 -6.8320 2.00000
81 -6.7971 2.00000
82 -6.7220 2.00000
83 -6.6973 2.00000
84 -6.5613 2.00000
85 -6.1112 2.00000
86 -6.0482 2.00000
87 -5.9363 2.00000
88 -5.8915 2.00001
89 -5.4199 2.06106
90 -5.3983 2.03984
91 -5.3708 1.98922
92 -5.3444 1.90986
93 -0.8414 -0.00000
94 -0.7557 -0.00000
95 -0.4100 -0.00000
96 -0.3347 -0.00000
97 -0.2109 -0.00000
98 -0.1178 -0.00000
99 -0.0523 -0.00000
100 -0.0296 -0.00000
101 0.1534 0.00000
102 0.2381 0.00000
103 0.2756 0.00000
104 0.3328 0.00000
105 0.3811 0.00000
106 0.3932 0.00000
107 0.5116 0.00000
108 0.5201 0.00000
109 0.5445 0.00000
110 0.6120 0.00000
111 0.6300 0.00000
112 0.6507 0.00000
113 0.6760 0.00000
114 0.7001 0.00000
115 0.7494 0.00000
116 0.7690 0.00000
117 0.7992 0.00000
118 0.8146 0.00000
119 0.8319 0.00000
120 0.8501 0.00000
121 0.9015 0.00000
122 0.9171 0.00000
123 0.9296 0.00000
124 1.0432 0.00000
125 1.0616 0.00000
126 1.0796 0.00000
127 1.0893 0.00000
128 1.1166 0.00000
129 1.1645 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.105 0.200 -0.042 0.016 0.031 -0.007
-3.077 1.332 -0.080 -0.159 0.039 -0.009 -0.017 0.004
0.105 -0.080 1.590 -0.000 -0.006 0.137 -0.003 0.005
0.200 -0.159 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.042 0.039 -0.006 0.003 1.602 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 4987.22909 3840.31182 5338.74588 627.98349 -448.88773 1336.93866
Hartree 6978.93270 5968.33500 7576.72782 532.44700 -379.66532 1297.48543
E(xc) -723.69490 -723.93239 -723.80796 0.23947 -0.26556 -0.12625
Local -13957.80419-11797.65929-14883.73770 -1153.71570 807.49208 -2637.87359
n-local -64.95451 -62.22920 -63.80027 -0.12198 -0.26759 -1.42462
augment 10.94926 10.13924 10.05068 -0.29172 1.45541 -0.01244
Kinetic 2745.27774 2739.92964 2722.45688 -5.63065 19.19501 5.40509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3020676 -12.3424421 -10.6019267 0.9099128 -0.9437028 0.3922850
in kB -2.0119907 -2.1971979 -1.8873519 0.1619824 -0.1679977 0.0698345
external PRESSURE = -2.0321802 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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0.139E+02 -.608E+01 -.817E+02 -.139E+02 0.531E+01 0.870E+02 0.222E-01 0.768E+00 -.531E+01 0.205E-04 -.147E-04 0.829E-04
0.426E+02 0.271E+02 0.389E+01 -.457E+02 -.310E+02 -.604E+01 0.304E+01 0.388E+01 0.222E+01 0.957E-04 -.354E-04 0.111E-03
0.425E+02 -.636E+02 -.874E+01 -.449E+02 0.683E+02 0.775E+01 0.233E+01 -.469E+01 0.997E+00 0.402E-04 0.271E-04 0.809E-04
0.116E+02 -.817E+02 0.140E+02 -.118E+02 0.866E+02 -.161E+02 0.202E+00 -.494E+01 0.210E+01 0.178E-05 -.181E-04 0.312E-04
0.423E+01 -.354E+02 -.733E+02 -.397E+01 0.360E+02 0.786E+02 -.249E+00 -.570E+00 -.531E+01 0.191E-05 -.905E-05 0.713E-04
0.622E+02 -.144E+02 -.541E+00 -.669E+02 0.121E+02 -.529E+00 0.476E+01 0.232E+01 0.105E+01 -.481E-06 -.953E-05 0.352E-04
-.322E+02 -.892E+02 0.875E+02 0.340E+02 0.957E+02 -.927E+02 -.174E+01 -.637E+01 0.515E+01 0.219E-04 -.114E-04 -.654E-04
-.359E+02 -.895E+02 -.715E+02 0.362E+02 0.953E+02 0.770E+02 -.251E+00 -.591E+01 -.566E+01 -.841E-05 -.935E-05 0.448E-04
-.460E+02 0.151E+02 0.514E+02 0.467E+02 -.152E+02 -.544E+02 -.698E+00 0.164E+00 0.300E+01 0.338E-05 -.430E-04 0.163E-04
-.709E+02 0.259E+02 -.193E+02 0.734E+02 -.268E+02 0.210E+02 -.243E+01 0.840E+00 -.172E+01 -.457E-04 -.383E-04 0.228E-05
0.373E+02 0.433E+02 -.606E+00 -.399E+02 -.446E+02 0.159E+01 0.262E+01 0.131E+01 -.102E+01 0.677E-04 -.855E-05 0.966E-05
0.697E+01 0.781E+00 0.520E+02 -.754E+01 0.113E+01 -.546E+02 0.554E+00 -.184E+01 0.251E+01 0.614E-04 -.583E-04 0.343E-04
0.377E+02 -.245E+01 -.278E+02 -.400E+02 0.437E+01 0.280E+02 0.232E+01 -.196E+01 -.281E+00 0.741E-04 -.476E-04 0.369E-04
0.179E+02 0.572E+02 -.250E+02 -.190E+02 -.600E+02 0.254E+02 0.105E+01 0.287E+01 -.434E+00 0.644E-04 0.474E-04 -.314E-04
-.266E+02 -.557E+02 -.560E+02 0.276E+02 0.610E+02 0.574E+02 -.114E+01 -.631E+01 -.170E+01 -.198E-04 -.100E-03 -.458E-04
-.730E+02 0.550E+02 -.455E+02 0.768E+02 -.577E+02 0.466E+02 -.498E+01 0.361E+01 -.148E+01 -.803E-04 0.494E-04 -.707E-04
-.697E+02 0.108E+02 0.651E+02 0.749E+02 -.923E+01 -.699E+02 -.514E+01 -.162E+01 0.481E+01 -.465E-04 0.264E-04 0.802E-04
-.343E+02 0.844E+02 -.324E+02 0.364E+02 -.904E+02 0.370E+02 -.196E+01 0.568E+01 -.437E+01 -.227E-04 0.113E-03 -.112E-04
-----------------------------------------------------------------------------------------------
0.386E+02 -.588E+02 -.335E+02 0.192E-12 -.142E-13 0.924E-13 -.386E+02 0.588E+02 0.335E+02 0.566E-03 -.534E-02 0.420E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24592 10.56251 4.70477 0.052095 -0.005090 0.036181
7.78532 7.94521 3.99619 0.000948 -0.005406 0.011689
3.88662 9.14454 3.22942 -0.004656 0.009408 -0.002159
19.61054 12.77164 7.47451 0.000047 0.017086 0.005016
16.73181 11.59634 7.56913 -0.079041 -0.015466 0.018785
18.07716 15.50187 7.46238 0.017951 0.003169 0.006750
7.85866 9.80930 4.08112 -0.106000 -0.063603 -0.001504
4.84369 10.73175 3.49768 -0.006568 0.016745 -0.005118
10.60001 10.81263 5.23270 -0.035248 0.136980 0.048693
13.24581 9.49989 5.19973 -0.013581 0.056825 -0.112578
11.02946 8.46620 7.09177 -0.037622 -0.141932 0.103804
18.41828 11.49309 6.78558 0.029737 -0.067035 0.035317
19.51734 14.50042 6.79645 0.042402 0.040580 0.003462
19.30531 8.43046 6.71364 -0.049304 0.028786 0.087424
17.34288 6.40758 5.64511 0.074353 -0.137690 0.184780
17.18503 7.30209 8.56732 -0.124507 0.011747 -0.116605
8.21759 10.41962 2.58870 -0.032854 0.102714 -0.063330
9.05931 10.23699 5.13196 -0.053884 -0.030212 0.016660
5.57128 11.25699 2.08262 -0.022115 0.015722 -0.004202
3.79000 11.95167 3.92863 -0.024309 -0.019976 -0.012018
18.26137 11.66349 5.14732 -0.026755 -0.114311 0.016436
19.02418 9.99843 7.12859 -0.009661 -0.058233 -0.034235
19.42008 14.26645 5.14032 -0.075637 -0.082323 0.068581
20.93693 15.34400 7.03938 -0.030439 0.139464 0.134624
11.63403 9.55251 5.85453 0.004822 -0.057305 -0.006810
10.14684 9.20971 8.37900 -0.123882 -0.037143 -0.167001
13.85132 11.11652 5.23745 0.081842 0.019151 0.048854
17.93805 7.38979 6.97971 -0.044162 -0.038091 -0.122414
18.23912 7.69469 9.85211 1.569638 0.178916 0.939993
18.37219 5.13493 5.06834 -0.278833 0.534909 -0.190223
5.89623 10.00101 5.58860 0.008646 -0.004967 -0.009727
6.48448 11.58093 5.06025 0.001091 0.006677 -0.008613
7.46800 10.87770 2.14955 0.062091 -0.073370 0.039516
7.62207 7.47941 4.97989 0.007125 0.022838 -0.009453
8.73383 7.55966 3.59291 0.004951 -0.026895 0.002579
6.98108 7.61713 3.31888 0.013512 -0.003790 0.015300
3.09537 9.27903 2.47686 -0.021569 0.001246 -0.016491
3.41188 8.79979 4.16120 -0.007410 -0.005676 0.011859
4.54512 8.33631 2.87825 0.016818 0.004603 -0.001019
5.00831 11.72059 1.44207 0.015607 -0.002067 0.001881
2.93352 11.69123 4.30029 -0.005704 0.013372 -0.001358
11.10056 11.22898 3.89931 0.013408 0.014235 -0.083515
10.55643 11.98332 6.16266 0.000973 -0.050576 -0.027419
13.99104 8.48178 5.99052 0.073615 -0.090821 0.084329
13.30101 9.11105 3.75784 -0.036497 -0.014139 -0.002936
10.08686 7.47611 6.48711 0.033517 0.044144 0.019125
12.21585 7.77448 7.68002 -0.047991 0.051758 -0.032199
9.19813 9.53852 8.19893 0.070063 -0.042491 0.013605
10.61465 9.83560 9.02665 0.082548 0.072240 0.085931
14.61482 11.37606 4.61646 0.025188 0.016398 -0.060655
13.96607 11.57520 6.13840 0.014608 0.042198 0.043365
19.47464 12.79649 8.56925 0.058192 0.027817 0.014255
20.63900 12.41420 7.28768 -0.022438 -0.012534 0.015135
18.66756 12.47601 4.78848 0.051572 0.125146 -0.033908
16.73866 11.44229 8.65963 0.039266 -0.010353 -0.059978
16.11116 10.80805 7.11493 -0.080858 0.030209 0.061423
16.25801 12.56814 7.36119 -0.021754 -0.008678 0.006314
18.04742 16.51253 7.02632 0.008527 -0.010424 -0.019727
18.14388 15.61475 8.55660 0.013188 -0.008961 -0.005817
17.11271 15.01847 7.24547 0.015488 -0.014895 -0.020996
19.62153 15.01860 4.56534 0.031345 0.094448 -0.061849
20.93731 16.04091 7.71838 -0.002365 -0.131976 -0.129588
19.63746 8.32580 5.26245 0.033200 -0.008221 -0.046409
20.47786 8.02010 7.53814 0.004702 -0.031314 -0.017593
16.08862 5.77981 6.15656 0.018670 0.009151 -0.033460
17.09735 7.26989 4.46613 -0.016437 0.069522 -0.124690
16.05398 8.27453 8.69399 0.029301 -0.044169 -0.079398
16.69177 5.90664 8.75901 0.010525 0.000926 -0.048525
18.42774 8.68747 10.10813 -0.187473 -0.986748 -0.274165
19.07847 7.09650 10.08633 -1.197242 0.870500 -0.364354
19.10499 5.36578 4.40369 0.064775 -0.023868 -0.042845
18.64881 4.37389 5.66663 0.130448 -0.348880 0.273214
-----------------------------------------------------------------------------------
total drift: 0.007870 -0.053947 -0.000794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4376795584 eV
energy without entropy= -383.4871383143 energy(sigma->0) = -383.45416581
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.495 0.013 2.179
5 0.672 1.506 0.017 2.196
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.335 1.962
8 0.673 0.959 0.318 1.950
9 0.678 0.964 0.269 1.911
10 0.680 0.988 0.240 1.908
11 0.679 0.979 0.234 1.892
12 0.666 0.963 0.337 1.967
13 0.672 0.958 0.317 1.946
14 0.673 0.964 0.273 1.910
15 0.679 0.978 0.233 1.890
16 0.680 0.983 0.241 1.904
17 1.243 2.950 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.940 0.010 4.196
25 0.974 2.199 0.006 3.179
26 0.965 2.231 0.014 3.210
27 0.967 2.232 0.014 3.213
28 0.975 2.192 0.006 3.173
29 0.959 2.214 0.012 3.185
30 0.964 2.236 0.014 3.215
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 0.154
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 0.162 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 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.165
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 0.160
54 0.149 0.006 0.000 0.156
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 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.154 0.004 0.000 0.158
70 0.151 0.003 0.000 0.155
71 0.161 0.004 0.000 0.166
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.09 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 700.302
User time (sec): 630.306
System time (sec): 69.996
Elapsed time (sec): 700.947
Maximum memory used (kb): 1302868.
Average memory used (kb): N/A
Minor page faults: 373776
Major page faults: 0
Voluntary context switches: 11539