iterations/neb0_image09_iter42_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 07:00:02
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 0.238 0.523 0.364- 31 1.10 32 1.11 8 1.81 7 1.82
2 0.292 0.392 0.319- 36 1.09 34 1.09 35 1.10 7 1.87
3 0.162 0.451 0.267- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.689 0.662 0.448- 53 1.22 12 1.40
5 0.650 0.615 0.680-
6 0.573 0.776 0.445- 59 1.11 60 1.12 58 1.14 13 2.08
7 0.289 0.485 0.322- 17 1.66 18 1.70 1 1.82 2 1.87
8 0.193 0.531 0.285- 20 1.64 19 1.68 1 1.81 3 1.87
9 0.372 0.532 0.391- 42 1.44 43 1.64 18 1.65 25 1.90
10 0.401 0.414 0.252-
11 0.390 0.409 0.533- 46 1.58 47 1.62 26 1.67 25 1.84
12 0.662 0.606 0.463- 52 1.24 4 1.40
13 0.633 0.740 0.395- 23 1.70 24 1.71 6 2.08
14 0.617 0.421 0.397- 64 1.49 63 1.58 28 1.78 22 1.79
15 0.548 0.324 0.328- 65 1.52 66 1.53 30 1.72 28 1.74
16 0.547 0.367 0.532- 68 1.54 67 1.57 29 1.59 28 1.88
17 0.305 0.512 0.222- 33 1.00 7 1.66
18 0.319 0.520 0.407- 9 1.65 7 1.70
19 0.218 0.562 0.194- 40 0.99 8 1.68
20 0.157 0.589 0.316- 41 0.99 8 1.64
21 0.556 0.603 0.389-
22 0.631 0.507 0.418- 14 1.79
23 0.617 0.720 0.289- 61 1.02 13 1.70
24 0.672 0.801 0.401- 62 1.08 13 1.71
25 0.388 0.443 0.419- 11 1.84 9 1.90
26 0.368 0.451 0.619- 48 1.04 49 1.05 11 1.67
27 0.290 0.605 0.069-
28 0.566 0.376 0.413- 15 1.74 14 1.78 16 1.88
29 0.584 0.387 0.603- 69 1.01 70 1.10 16 1.59
30 0.580 0.261 0.283- 71 1.00 72 1.01 15 1.72
31 0.229 0.494 0.424- 1 1.10
32 0.249 0.573 0.388- 1 1.11
33 0.281 0.539 0.193- 17 1.00
34 0.287 0.368 0.384- 2 1.09
35 0.324 0.372 0.293- 2 1.10
36 0.266 0.375 0.274- 2 1.09
37 0.135 0.458 0.217- 3 1.10
38 0.146 0.435 0.330- 3 1.10
39 0.184 0.410 0.244- 3 1.10
40 0.198 0.581 0.148- 19 0.99
41 0.129 0.575 0.343- 20 0.99
42 0.383 0.549 0.300- 9 1.44
43 0.388 0.591 0.461- 9 1.64
44 0.490 0.500 0.380-
45 0.450 0.336 0.211-
46 0.360 0.347 0.502- 11 1.58
47 0.438 0.382 0.563- 11 1.62
48 0.337 0.473 0.605- 26 1.04
49 0.384 0.487 0.658- 26 1.05
50 0.408 0.551 0.262-
51 0.170 0.633 0.106-
52 0.641 0.650 0.505- 12 1.24
53 0.728 0.673 0.459- 4 1.22
54 0.571 0.618 0.284-
55 0.637 0.668 0.778-
56 0.762 0.452 0.718-
57 0.566 0.561 0.536-
58 0.571 0.828 0.414- 6 1.14
59 0.573 0.785 0.518- 6 1.11
60 0.539 0.756 0.430- 6 1.12
61 0.620 0.757 0.242- 23 1.02
62 0.668 0.822 0.468- 24 1.08
63 0.623 0.417 0.293- 14 1.58
64 0.655 0.399 0.452- 14 1.49
65 0.505 0.292 0.358- 15 1.52
66 0.538 0.369 0.249- 15 1.53
67 0.514 0.421 0.569- 16 1.57
68 0.524 0.298 0.533- 16 1.54
69 0.583 0.435 0.626- 29 1.01
70 0.612 0.360 0.631- 29 1.10
71 0.605 0.273 0.240- 30 1.00
72 0.589 0.222 0.322- 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)
0.237765680 0.523060500 0.364057910
0.292275970 0.391663860 0.319218800
0.162026320 0.451001690 0.266932650
0.688774910 0.661915490 0.447812880
0.650243970 0.615238950 0.680493850
0.572680860 0.775675420 0.444720130
0.288860870 0.484966470 0.322006220
0.192912390 0.531014370 0.284542140
0.372345820 0.532280450 0.390533190
0.400808110 0.413928510 0.252262170
0.389631140 0.408634690 0.532811520
0.662037980 0.606051100 0.463367430
0.632633550 0.739905870 0.394531460
0.616845880 0.421396320 0.397247510
0.548122380 0.324065340 0.327844750
0.546814370 0.366959220 0.531610490
0.304677080 0.511722550 0.222240460
0.318661780 0.519698680 0.406544470
0.218083300 0.562187640 0.193879410
0.157436540 0.589167270 0.315673120
0.556483450 0.603011340 0.388790800
0.631465390 0.506665050 0.418438620
0.617495670 0.720135990 0.288684480
0.671994500 0.801459380 0.401167810
0.387717850 0.442719450 0.418894780
0.367974250 0.450925640 0.618790450
0.290247060 0.605008920 0.069208830
0.566449070 0.375868030 0.413336620
0.583545150 0.386779880 0.603354970
0.580489620 0.261391650 0.283081320
0.228694340 0.493842980 0.423569140
0.249206040 0.572894500 0.388119790
0.280955780 0.538913500 0.193016910
0.286783010 0.367748420 0.383937310
0.323860610 0.371755960 0.293146750
0.265675130 0.375427680 0.274375100
0.135438860 0.458124240 0.217272940
0.146316050 0.434855930 0.329976800
0.183773660 0.410007060 0.244447800
0.197845160 0.581476040 0.148431300
0.128971790 0.575131810 0.342532800
0.383026520 0.548879300 0.299811290
0.387891420 0.590857710 0.460825160
0.490005280 0.499865860 0.380037120
0.450272190 0.335680390 0.210814660
0.359966300 0.347211630 0.502363440
0.438222380 0.381537960 0.562661440
0.337320410 0.473017160 0.605326000
0.384232600 0.486988280 0.658022180
0.407906780 0.550568840 0.262402740
0.170187330 0.633314830 0.105527340
0.641360120 0.649594030 0.504607550
0.728217360 0.673252850 0.458855070
0.570848460 0.617821830 0.283513780
0.636694330 0.668063330 0.777911410
0.762017860 0.452052200 0.717911750
0.566409840 0.560670510 0.535809220
0.570565440 0.827936860 0.414288320
0.573104500 0.785494020 0.517845660
0.538619100 0.755845220 0.429509190
0.620015620 0.757300460 0.242429680
0.667971320 0.821552860 0.467721830
0.622764250 0.417336910 0.292643270
0.655386790 0.398736120 0.451896370
0.504907140 0.291845290 0.357772520
0.537661020 0.369194020 0.248560720
0.513563560 0.420549180 0.568805920
0.524193520 0.298024450 0.532638930
0.583179850 0.434670130 0.625732130
0.612357590 0.359531910 0.630774440
0.604669020 0.273255560 0.239915850
0.589118620 0.221976020 0.321967010
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)
0.23776568 0.52306050 0.36405791
0.29227597 0.39166386 0.31921880
0.16202632 0.45100169 0.26693265
0.68877491 0.66191549 0.44781288
0.65024397 0.61523895 0.68049385
0.57268086 0.77567542 0.44472013
0.28886087 0.48496647 0.32200622
0.19291239 0.53101437 0.28454214
0.37234582 0.53228045 0.39053319
0.40080811 0.41392851 0.25226217
0.38963114 0.40863469 0.53281152
0.66203798 0.60605110 0.46336743
0.63263355 0.73990587 0.39453146
0.61684588 0.42139632 0.39724751
0.54812238 0.32406534 0.32784475
0.54681437 0.36695922 0.53161049
0.30467708 0.51172255 0.22224046
0.31866178 0.51969868 0.40654447
0.21808330 0.56218764 0.19387941
0.15743654 0.58916727 0.31567312
0.55648345 0.60301134 0.38879080
0.63146539 0.50666505 0.41843862
0.61749567 0.72013599 0.28868448
0.67199450 0.80145938 0.40116781
0.38771785 0.44271945 0.41889478
0.36797425 0.45092564 0.61879045
0.29024706 0.60500892 0.06920883
0.56644907 0.37586803 0.41333662
0.58354515 0.38677988 0.60335497
0.58048962 0.26139165 0.28308132
0.22869434 0.49384298 0.42356914
0.24920604 0.57289450 0.38811979
0.28095578 0.53891350 0.19301691
0.28678301 0.36774842 0.38393731
0.32386061 0.37175596 0.29314675
0.26567513 0.37542768 0.27437510
0.13543886 0.45812424 0.21727294
0.14631605 0.43485593 0.32997680
0.18377366 0.41000706 0.24444780
0.19784516 0.58147604 0.14843130
0.12897179 0.57513181 0.34253280
0.38302652 0.54887930 0.29981129
0.38789142 0.59085771 0.46082516
0.49000528 0.49986586 0.38003712
0.45027219 0.33568039 0.21081466
0.35996630 0.34721163 0.50236344
0.43822238 0.38153796 0.56266144
0.33732041 0.47301716 0.60532600
0.38423260 0.48698828 0.65802218
0.40790678 0.55056884 0.26240274
0.17018733 0.63331483 0.10552734
0.64136012 0.64959403 0.50460755
0.72821736 0.67325285 0.45885507
0.57084846 0.61782183 0.28351378
0.63669433 0.66806333 0.77791141
0.76201786 0.45205220 0.71791175
0.56640984 0.56067051 0.53580922
0.57056544 0.82793686 0.41428832
0.57310450 0.78549402 0.51784566
0.53861910 0.75584522 0.42950919
0.62001562 0.75730046 0.24242968
0.66797132 0.82155286 0.46772183
0.62276425 0.41733691 0.29264327
0.65538679 0.39873612 0.45189637
0.50490714 0.29184529 0.35777252
0.53766102 0.36919402 0.24856072
0.51356356 0.42054918 0.56880592
0.52419352 0.29802445 0.53263893
0.58317985 0.43467013 0.62573213
0.61235759 0.35953191 0.63077444
0.60466902 0.27325556 0.23991585
0.58911862 0.22197602 0.32196701
position of ions in cartesian coordinates (Angst):
7.13297040 10.46121000 5.46086865
8.76827910 7.83327720 4.78828200
4.86078960 9.02003380 4.00398975
20.66324730 13.23830980 6.71719320
19.50731910 12.30477900 10.20740775
17.18042580 15.51350840 6.67080195
8.66582610 9.69932940 4.83009330
5.78737170 10.62028740 4.26813210
11.17037460 10.64560900 5.85799785
12.02424330 8.27857020 3.78393255
11.68893420 8.17269380 7.99217280
19.86113940 12.12102200 6.95051145
18.97900650 14.79811740 5.91797190
18.50537640 8.42792640 5.95871265
16.44367140 6.48130680 4.91767125
16.40443110 7.33918440 7.97415735
9.14031240 10.23445100 3.33360690
9.55985340 10.39397360 6.09816705
6.54249900 11.24375280 2.90819115
4.72309620 11.78334540 4.73509680
16.69450350 12.06022680 5.83186200
18.94396170 10.13330100 6.27657930
18.52487010 14.40271980 4.33026720
20.15983500 16.02918760 6.01751715
11.63153550 8.85438900 6.28342170
11.03922750 9.01851280 9.28185675
8.70741180 12.10017840 1.03813245
16.99347210 7.51736060 6.20004930
17.50635450 7.73559760 9.05032455
17.41468860 5.22783300 4.24621980
6.86083020 9.87685960 6.35353710
7.47618120 11.45789000 5.82179685
8.42867340 10.77827000 2.89525365
8.60349030 7.35496840 5.75905965
9.71581830 7.43511920 4.39720125
7.97025390 7.50855360 4.11562650
4.06316580 9.16248480 3.25909410
4.38948150 8.69711860 4.94965200
5.51320980 8.20014120 3.66671700
5.93535480 11.62952080 2.22646950
3.86915370 11.50263620 5.13799200
11.49079560 10.97758600 4.49716935
11.63674260 11.81715420 6.91237740
14.70015840 9.99731720 5.70055680
13.50816570 6.71360780 3.16221990
10.79898900 6.94423260 7.53545160
13.14667140 7.63075920 8.43992160
10.11961230 9.46034320 9.07989000
11.52697800 9.73976560 9.87033270
12.23720340 11.01137680 3.93604110
5.10561990 12.66629660 1.58291010
19.24080360 12.99188060 7.56911325
21.84652080 13.46505700 6.88282605
17.12545380 12.35643660 4.25270670
19.10082990 13.36126660 11.66867115
22.86053580 9.04104400 10.76867625
16.99229520 11.21341020 8.03713830
17.11696320 16.55873720 6.21432480
17.19313500 15.70988040 7.76768490
16.15857300 15.11690440 6.44263785
18.60046860 15.14600920 3.63644520
20.03913960 16.43105720 7.01582745
18.68292750 8.34673820 4.38964905
19.66160370 7.97472240 6.77844555
15.14721420 5.83690580 5.36658780
16.12983060 7.38388040 3.72841080
15.40690680 8.41098360 8.53208880
15.72580560 5.96048900 7.98958395
17.49539550 8.69340260 9.38598195
18.37072770 7.19063820 9.46161660
18.14007060 5.46511120 3.59873775
17.67355860 4.43952040 4.82950515
--------------------------------------------------------------------------------------------------------
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 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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 2376
Maximum index for augmentation-charges 1426 (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 : 312
total energy-change (2. order) : 0.1466417E+04 (-0.4205895E+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 = 13269.80326772
-Hartree energ DENC = -18940.86253150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.74336304
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04220245
eigenvalues EBANDS = -919.07473944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1466.41710955 eV
energy without entropy = 1466.45931200 energy(sigma->0) = 1466.43117703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1189478E+04 (-0.1121920E+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 = 13269.80326772
-Hartree energ DENC = -18940.86253150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.74336304
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03379487
eigenvalues EBANDS = -2108.62879773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 276.93904858 eV
energy without entropy = 276.90525371 energy(sigma->0) = 276.92778362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5762663E+03 (-0.5646356E+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 = 13269.80326772
-Hartree energ DENC = -18940.86253150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.74336304
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00070855
eigenvalues EBANDS = -2684.86055822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.32721534 eV
energy without entropy = -299.32650678 energy(sigma->0) = -299.32697915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7079744E+02 (-0.6866645E+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 = 13269.80326772
-Hartree energ DENC = -18940.86253150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.74336304
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04032732
eigenvalues EBANDS = -2755.69903248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.12465372 eV
energy without entropy = -370.16498104 energy(sigma->0) = -370.13809616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2093074E+01 (-0.2079679E+01)
number of electron 183.9999916 magnetization
augmentation part 7.8236905 magnetization
Broyden mixing:
rms(total) = 0.44406E+01 rms(broyden)= 0.44380E+01
rms(prec ) = 0.47106E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -18940.86253150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.74336304
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05457618
eigenvalues EBANDS = -2757.80635573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.21772811 eV
energy without entropy = -372.27230429 energy(sigma->0) = -372.23592017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4823529E+01 (-0.6254971E+02)
number of electron 183.9999890 magnetization
augmentation part 4.6306536 magnetization
Broyden mixing:
rms(total) = 0.43809E+01 rms(broyden)= 0.43776E+01
rms(prec ) = 0.47497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5125
0.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19374.89854401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.62616181
PAW double counting = 9377.44867697 -9231.47717240
entropy T*S EENTRO = 0.01795436
eigenvalues EBANDS = -2348.80330728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.04125724 eV
energy without entropy = -377.05921159 energy(sigma->0) = -377.04724202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) : 0.3557611E+02 (-0.2432996E+02)
number of electron 183.9999942 magnetization
augmentation part 5.2670993 magnetization
Broyden mixing:
rms(total) = 0.28505E+01 rms(broyden)= 0.28479E+01
rms(prec ) = 0.31046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
0.5128 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19351.93990048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.95949378
PAW double counting = 10828.23490348 -10681.83793512
entropy T*S EENTRO = 0.05370659
eigenvalues EBANDS = -2335.98038463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.46514307 eV
energy without entropy = -341.51884966 energy(sigma->0) = -341.48304526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9425522E+01 (-0.2201800E+01)
number of electron 183.9999946 magnetization
augmentation part 5.6549943 magnetization
Broyden mixing:
rms(total) = 0.23196E+01 rms(broyden)= 0.23169E+01
rms(prec ) = 0.25120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
1.0603 0.3633 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19375.29279363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 436.15710936
PAW double counting = 11771.55285513 -11625.24504279
entropy T*S EENTRO = -0.06139444
eigenvalues EBANDS = -2304.19532815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.03962120 eV
energy without entropy = -331.97822676 energy(sigma->0) = -332.01915639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4896497E+01 (-0.4101928E+01)
number of electron 183.9999939 magnetization
augmentation part 5.2365713 magnetization
Broyden mixing:
rms(total) = 0.22932E+01 rms(broyden)= 0.22911E+01
rms(prec ) = 0.25769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
1.2000 0.5232 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19428.38860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.15950584
PAW double counting = 13357.36445871 -13211.26540188
entropy T*S EENTRO = -0.03521698
eigenvalues EBANDS = -2249.02283673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -327.14312426 eV
energy without entropy = -327.10790727 energy(sigma->0) = -327.13138526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2499734E+01 (-0.7153877E+01)
number of electron 183.9999898 magnetization
augmentation part 5.0055507 magnetization
Broyden mixing:
rms(total) = 0.27828E+01 rms(broyden)= 0.27778E+01
rms(prec ) = 0.30864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.4110 0.7511 0.3468 0.3468 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19464.36408871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 440.68939713
PAW double counting = 14120.40050953 -13974.44151534
entropy T*S EENTRO = 0.08369366
eigenvalues EBANDS = -2217.05582756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.64285798 eV
energy without entropy = -329.72655163 energy(sigma->0) = -329.67075586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4616129E+01 (-0.3554669E+01)
number of electron 183.9999940 magnetization
augmentation part 5.6447640 magnetization
Broyden mixing:
rms(total) = 0.17769E+01 rms(broyden)= 0.17728E+01
rms(prec ) = 0.19772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
1.9279 0.9037 0.5390 0.3131 0.3131 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19465.48467319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.40148177
PAW double counting = 14742.12772531 -14596.02468273
entropy T*S EENTRO = -0.07918020
eigenvalues EBANDS = -2212.01237318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.02672891 eV
energy without entropy = -324.94754871 energy(sigma->0) = -325.00033551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1797041E+01 (-0.1829231E+01)
number of electron 183.9999928 magnetization
augmentation part 5.1013372 magnetization
Broyden mixing:
rms(total) = 0.20147E+01 rms(broyden)= 0.20124E+01
rms(prec ) = 0.22563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
2.0840 0.9490 0.5617 0.3267 0.3267 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19512.47762100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.58512485
PAW double counting = 15780.06297934 -15634.06794247
entropy T*S EENTRO = 0.06489645
eigenvalues EBANDS = -2169.03618041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.82376992 eV
energy without entropy = -326.88866638 energy(sigma->0) = -326.84540208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3665421E+01 (-0.5565985E+00)
number of electron 183.9999928 magnetization
augmentation part 5.0493171 magnetization
Broyden mixing:
rms(total) = 0.18478E+01 rms(broyden)= 0.18475E+01
rms(prec ) = 0.20838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.0823 0.9600 0.5427 0.3268 0.3268 0.1568 0.1635 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19526.59398829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.07449204
PAW double counting = 16015.01073670 -15869.04559451
entropy T*S EENTRO = 0.01336995
eigenvalues EBANDS = -2151.66233854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -323.15834933 eV
energy without entropy = -323.17171928 energy(sigma->0) = -323.16280598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1583295E+01 (-0.2199730E+00)
number of electron 183.9999917 magnetization
augmentation part 5.0261896 magnetization
Broyden mixing:
rms(total) = 0.10075E+01 rms(broyden)= 0.10048E+01
rms(prec ) = 0.11050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
2.0911 0.9733 0.5574 0.3195 0.3195 0.1885 0.1885 0.1839 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19527.82004501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.07544168
PAW double counting = 16013.79506403 -15867.81525520
entropy T*S EENTRO = -0.20824318
eigenvalues EBANDS = -2148.64699004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.57505440 eV
energy without entropy = -321.36681122 energy(sigma->0) = -321.50564000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5270832E+00 (-0.3972347E+00)
number of electron 183.9999923 magnetization
augmentation part 5.0705326 magnetization
Broyden mixing:
rms(total) = 0.18187E+01 rms(broyden)= 0.18176E+01
rms(prec ) = 0.20547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
2.0823 0.9578 0.5574 0.3874 0.3874 0.3213 0.3213 0.1721 0.1721 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19526.92470348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.07541487
PAW double counting = 16029.93925961 -15883.93198011
entropy T*S EENTRO = 0.08349732
eigenvalues EBANDS = -2150.38859917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.10213765 eV
energy without entropy = -322.18563496 energy(sigma->0) = -322.12997009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1238795E+01 (-0.1076260E+00)
number of electron 183.9999919 magnetization
augmentation part 5.1040321 magnetization
Broyden mixing:
rms(total) = 0.84851E+00 rms(broyden)= 0.84756E+00
rms(prec ) = 0.94455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.1531 0.9727 0.6046 0.6046 0.6209 0.3541 0.3541 0.3213 0.1791 0.1791
0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19527.96760912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.06167446
PAW double counting = 16024.34844011 -15878.31571934
entropy T*S EENTRO = -0.18505081
eigenvalues EBANDS = -2147.85005114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.86334251 eV
energy without entropy = -320.67829170 energy(sigma->0) = -320.80165891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1086889E+01 (-0.6330724E+00)
number of electron 183.9999936 magnetization
augmentation part 5.1354058 magnetization
Broyden mixing:
rms(total) = 0.17900E+01 rms(broyden)= 0.17891E+01
rms(prec ) = 0.20292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
2.1461 0.9263 0.7511 0.5890 0.5890 0.3618 0.3618 0.3079 0.1827 0.1827
0.1332 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19530.94701360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.29303712
PAW double counting = 16112.21240060 -15966.13298237
entropy T*S EENTRO = 0.04804978
eigenvalues EBANDS = -2146.46869669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.95023185 eV
energy without entropy = -321.99828164 energy(sigma->0) = -321.96624845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8180283E+00 (-0.3671374E+00)
number of electron 183.9999940 magnetization
augmentation part 5.2278987 magnetization
Broyden mixing:
rms(total) = 0.15797E+01 rms(broyden)= 0.15791E+01
rms(prec ) = 0.18088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5246
2.1462 1.0671 0.5425 0.5425 0.5059 0.5059 0.2950 0.2950 0.2748 0.1738
0.1738 0.1689 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19534.96644187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.28731826
PAW double counting = 16106.16036901 -15960.05001580
entropy T*S EENTRO = -0.02042827
eigenvalues EBANDS = -2141.58797820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.13220355 eV
energy without entropy = -321.11177528 energy(sigma->0) = -321.12539413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1029412E+00 (-0.6181404E+00)
number of electron 183.9999935 magnetization
augmentation part 5.5332985 magnetization
Broyden mixing:
rms(total) = 0.13556E+01 rms(broyden)= 0.13524E+01
rms(prec ) = 0.15487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
2.2138 1.0322 0.8020 0.5576 0.5576 0.4881 0.3344 0.3344 0.2974 0.2974
0.1733 0.1733 0.1261 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19535.35448344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.26509463
PAW double counting = 16095.24908036 -15949.12797291
entropy T*S EENTRO = -0.02525815
eigenvalues EBANDS = -2141.08069616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.02926235 eV
energy without entropy = -321.00400420 energy(sigma->0) = -321.02084297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5813086E+00 (-0.1114581E+01)
number of electron 183.9999922 magnetization
augmentation part 5.0694263 magnetization
Broyden mixing:
rms(total) = 0.17664E+01 rms(broyden)= 0.17649E+01
rms(prec ) = 0.19940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
2.1731 1.2204 0.8534 0.4801 0.4801 0.5060 0.3453 0.3133 0.3133 0.2821
0.2821 0.1755 0.1755 0.1242 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19544.15524112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.45980730
PAW double counting = 16153.13253043 -16007.03783057
entropy T*S EENTRO = 0.13728416
eigenvalues EBANDS = -2133.19209447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.61057094 eV
energy without entropy = -321.74785510 energy(sigma->0) = -321.65633233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9677774E+00 (-0.4950888E+00)
number of electron 183.9999936 magnetization
augmentation part 5.4570324 magnetization
Broyden mixing:
rms(total) = 0.82095E+00 rms(broyden)= 0.81876E+00
rms(prec ) = 0.92110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
2.1428 1.3924 0.8249 0.8249 0.4962 0.4962 0.3453 0.3453 0.2946 0.2946
0.3064 0.2412 0.1760 0.1760 0.1249 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19546.01777368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.39943386
PAW double counting = 16113.70690050 -15967.56277261
entropy T*S EENTRO = -0.16485250
eigenvalues EBANDS = -2130.04870241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.64279353 eV
energy without entropy = -320.47794102 energy(sigma->0) = -320.58784269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1901136E+00 (-0.6557922E-01)
number of electron 183.9999929 magnetization
augmentation part 5.4361882 magnetization
Broyden mixing:
rms(total) = 0.12413E+01 rms(broyden)= 0.12406E+01
rms(prec ) = 0.14213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
2.1744 1.5380 0.7777 0.7777 0.8016 0.4940 0.4940 0.3912 0.3082 0.3082
0.2975 0.2975 0.2400 0.1755 0.1755 0.1248 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19549.76487949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.41243324
PAW double counting = 16101.30806613 -15955.15205537
entropy T*S EENTRO = -0.12775426
eigenvalues EBANDS = -2126.55369072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.83290717 eV
energy without entropy = -320.70515290 energy(sigma->0) = -320.79032241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1775077E+00 (-0.1564850E+00)
number of electron 183.9999922 magnetization
augmentation part 5.2177866 magnetization
Broyden mixing:
rms(total) = 0.47000E+00 rms(broyden)= 0.46854E+00
rms(prec ) = 0.53457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
2.1806 1.6448 0.9344 0.8094 0.8094 0.4800 0.4800 0.4137 0.3272 0.3272
0.2703 0.2703 0.2634 0.2089 0.1759 0.1759 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19558.34850318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.61410690
PAW double counting = 16118.44371026 -15972.29905780
entropy T*S EENTRO = -0.19154192
eigenvalues EBANDS = -2117.91908702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.65539946 eV
energy without entropy = -320.46385754 energy(sigma->0) = -320.59155215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2037533E-01 (-0.7743617E-02)
number of electron 183.9999923 magnetization
augmentation part 5.2256073 magnetization
Broyden mixing:
rms(total) = 0.42782E+00 rms(broyden)= 0.42758E+00
rms(prec ) = 0.48590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
1.9955 1.9955 0.9175 0.7717 0.7717 0.6486 0.4825 0.4825 0.3556 0.3556
0.2614 0.2614 0.2743 0.2743 0.2246 0.1753 0.1753 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19560.51225663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.64977906
PAW double counting = 16118.33604188 -15972.18461755
entropy T*S EENTRO = -0.22949856
eigenvalues EBANDS = -2115.73944565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63502413 eV
energy without entropy = -320.40552557 energy(sigma->0) = -320.55852461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2173119E-01 (-0.6220105E-01)
number of electron 183.9999927 magnetization
augmentation part 5.1874648 magnetization
Broyden mixing:
rms(total) = 0.81795E+00 rms(broyden)= 0.81724E+00
rms(prec ) = 0.93326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
2.0790 2.0790 1.0679 0.9519 0.9519 0.4969 0.4969 0.6066 0.6066 0.3417
0.3417 0.2743 0.2743 0.2879 0.2410 0.1750 0.1750 0.1751 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19563.13912779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.68653638
PAW double counting = 16107.43827109 -15961.27236194
entropy T*S EENTRO = -0.20794456
eigenvalues EBANDS = -2113.20710182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.65675533 eV
energy without entropy = -320.44881076 energy(sigma->0) = -320.58744047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4405346E-02 (-0.7369926E-02)
number of electron 183.9999927 magnetization
augmentation part 5.1784550 magnetization
Broyden mixing:
rms(total) = 0.88184E+00 rms(broyden)= 0.88173E+00
rms(prec ) = 0.10062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.3036 2.3036 1.0601 0.7761 0.7761 0.8097 0.8097 0.4984 0.4984 0.4320
0.3406 0.3406 0.2760 0.2760 0.2549 0.2549 0.1749 0.1749 0.1815 0.1248
0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19567.63163232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.79745241
PAW double counting = 16104.63173134 -15958.45892543
entropy T*S EENTRO = -0.18811741
eigenvalues EBANDS = -2108.85664259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.66116067 eV
energy without entropy = -320.47304326 energy(sigma->0) = -320.59845487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1010530E+00 (-0.1446985E-01)
number of electron 183.9999927 magnetization
augmentation part 5.2387412 magnetization
Broyden mixing:
rms(total) = 0.30751E+00 rms(broyden)= 0.30697E+00
rms(prec ) = 0.35163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
2.4051 2.4051 1.0060 0.8473 0.8473 0.8592 0.8592 0.4957 0.4957 0.4447
0.4447 0.3438 0.3438 0.2753 0.2753 0.2551 0.2551 0.1749 0.1749 0.1847
0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19569.94875599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.82161263
PAW double counting = 16095.85396835 -15949.67581233
entropy T*S EENTRO = -0.25010323
eigenvalues EBANDS = -2106.40599044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.56010769 eV
energy without entropy = -320.31000446 energy(sigma->0) = -320.47673995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4710024E-01 (-0.2764029E-01)
number of electron 183.9999930 magnetization
augmentation part 5.3234648 magnetization
Broyden mixing:
rms(total) = 0.43775E+00 rms(broyden)= 0.43706E+00
rms(prec ) = 0.49024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
2.4530 2.4530 0.9290 0.9290 1.0435 0.9636 0.9636 0.4961 0.4961 0.5533
0.5533 0.4354 0.3446 0.3446 0.2753 0.2753 0.2574 0.2574 0.1749 0.1749
0.1827 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19571.34427275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.79682006
PAW double counting = 16084.66482205 -15938.47619104
entropy T*S EENTRO = -0.26400126
eigenvalues EBANDS = -2105.02935832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.60720793 eV
energy without entropy = -320.34320668 energy(sigma->0) = -320.51920751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2352397E-01 (-0.2234097E-01)
number of electron 183.9999927 magnetization
augmentation part 5.2489175 magnetization
Broyden mixing:
rms(total) = 0.10724E+00 rms(broyden)= 0.10678E+00
rms(prec ) = 0.12226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.5851 2.5851 1.1459 1.1459 0.9476 0.9476 0.8028 0.8028 0.4967 0.4967
0.5038 0.5038 0.3461 0.3461 0.3693 0.2752 0.2752 0.2585 0.2585 0.1749
0.1749 0.1827 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19574.88364494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.83297894
PAW double counting = 16081.88355754 -15935.69568417
entropy T*S EENTRO = -0.26899028
eigenvalues EBANDS = -2101.49687435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.58368396 eV
energy without entropy = -320.31469367 energy(sigma->0) = -320.49402053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2630290E-01 (-0.5007739E-02)
number of electron 183.9999928 magnetization
augmentation part 5.2312723 magnetization
Broyden mixing:
rms(total) = 0.34753E+00 rms(broyden)= 0.34731E+00
rms(prec ) = 0.39340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.6618 2.6618 1.2981 1.2981 0.9048 0.9048 0.8214 0.8214 0.4970 0.4970
0.5548 0.5548 0.4874 0.3461 0.3461 0.2752 0.2752 0.3448 0.2565 0.2565
0.1749 0.1749 0.1828 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19577.13506486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.84305225
PAW double counting = 16073.44057439 -15927.24298745
entropy T*S EENTRO = -0.27062915
eigenvalues EBANDS = -2099.28990535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.60998686 eV
energy without entropy = -320.33935771 energy(sigma->0) = -320.51977714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1195980E-01 (-0.9113149E-02)
number of electron 183.9999927 magnetization
augmentation part 5.2480986 magnetization
Broyden mixing:
rms(total) = 0.88971E-01 rms(broyden)= 0.88301E-01
rms(prec ) = 0.10008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
3.4873 2.5661 1.5175 1.5175 0.9067 0.9067 0.7806 0.7806 0.4969 0.4969
0.6275 0.6275 0.5583 0.5044 0.3462 0.3462 0.3676 0.2752 0.2752 0.2570
0.2570 0.1749 0.1749 0.1827 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19580.50740291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.87344097
PAW double counting = 16069.32450802 -15923.12373957
entropy T*S EENTRO = -0.27455435
eigenvalues EBANDS = -2095.93525254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.59802706 eV
energy without entropy = -320.32347271 energy(sigma->0) = -320.50650894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3007335E-01 (-0.4971068E-02)
number of electron 183.9999928 magnetization
augmentation part 5.3119127 magnetization
Broyden mixing:
rms(total) = 0.40528E+00 rms(broyden)= 0.40502E+00
rms(prec ) = 0.46084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
4.0208 2.3998 2.0605 0.9135 0.9135 1.0218 1.0218 0.6765 0.6765 0.4969
0.4969 0.6065 0.6065 0.5398 0.4872 0.3456 0.3456 0.2752 0.2752 0.3244
0.2571 0.2571 0.1749 0.1749 0.1827 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19582.70577371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.88668297
PAW double counting = 16064.16260730 -15917.95608620
entropy T*S EENTRO = -0.25888694
eigenvalues EBANDS = -2093.80161713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62810040 eV
energy without entropy = -320.36921346 energy(sigma->0) = -320.54180475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1524191E-01 (-0.1051051E-02)
number of electron 183.9999928 magnetization
augmentation part 5.2966214 magnetization
Broyden mixing:
rms(total) = 0.23409E+00 rms(broyden)= 0.23404E+00
rms(prec ) = 0.26629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
4.2908 2.3441 1.9170 0.8927 0.8927 0.9643 0.9643 0.8771 0.7019 0.7019
0.4970 0.4970 0.5317 0.5317 0.5034 0.4171 0.3455 0.3455 0.2752 0.2752
0.3312 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19584.53063634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.91577599
PAW double counting = 16066.96111919 -15920.75529951
entropy T*S EENTRO = -0.26283889
eigenvalues EBANDS = -2091.98595225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.61285849 eV
energy without entropy = -320.35001960 energy(sigma->0) = -320.52524553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1652243E-02 (-0.2272048E-02)
number of electron 183.9999928 magnetization
augmentation part 5.2628844 magnetization
Broyden mixing:
rms(total) = 0.67252E-01 rms(broyden)= 0.66414E-01
rms(prec ) = 0.75404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
4.5576 2.3380 1.9216 1.1458 1.1458 0.9012 0.9012 0.9179 0.6763 0.6763
0.4970 0.4970 0.6527 0.6527 0.5364 0.5364 0.3946 0.3456 0.3456 0.2752
0.2752 0.3266 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19585.75379410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.92711507
PAW double counting = 16066.90295505 -15920.69645408
entropy T*S EENTRO = -0.27127022
eigenvalues EBANDS = -2090.76473128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.61120625 eV
energy without entropy = -320.33993603 energy(sigma->0) = -320.52078284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8861464E-02 (-0.8572787E-04)
number of electron 183.9999928 magnetization
augmentation part 5.2571887 magnetization
Broyden mixing:
rms(total) = 0.93922E-01 rms(broyden)= 0.93880E-01
rms(prec ) = 0.10679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
5.2985 2.4431 2.0193 1.3097 1.2107 1.2107 0.8916 0.8916 0.7294 0.7294
0.4970 0.4970 0.6345 0.6345 0.5824 0.5410 0.5410 0.3456 0.3456 0.2752
0.2752 0.3782 0.3342 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19586.92504530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93062546
PAW double counting = 16066.31995278 -15920.11276225
entropy T*S EENTRO = -0.27108361
eigenvalues EBANDS = -2089.60672812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62006772 eV
energy without entropy = -320.34898411 energy(sigma->0) = -320.52970651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2262409E-02 (-0.3717144E-03)
number of electron 183.9999928 magnetization
augmentation part 5.2767966 magnetization
Broyden mixing:
rms(total) = 0.66383E-01 rms(broyden)= 0.66236E-01
rms(prec ) = 0.75502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
5.9014 2.6535 2.3310 1.3593 1.3593 1.2225 0.8952 0.8952 0.8137 0.6460
0.6460 0.4970 0.4970 0.6632 0.6632 0.5525 0.5525 0.4607 0.4002 0.3456
0.3456 0.2752 0.2752 0.3285 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827
0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19587.65071475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93098419
PAW double counting = 16065.52641965 -15919.31822249
entropy T*S EENTRO = -0.27293992
eigenvalues EBANDS = -2088.88283012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62233013 eV
energy without entropy = -320.34939020 energy(sigma->0) = -320.53135015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4256154E-02 (-0.7371099E-03)
number of electron 183.9999927 magnetization
augmentation part 5.2690873 magnetization
Broyden mixing:
rms(total) = 0.71606E-01 rms(broyden)= 0.71558E-01
rms(prec ) = 0.81328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
6.3985 2.9573 2.3748 1.5784 1.2899 1.2899 0.8990 0.8990 0.9745 0.6706
0.6706 0.4970 0.4970 0.7040 0.7040 0.5501 0.5501 0.5741 0.4505 0.4034
0.3456 0.3456 0.2752 0.2752 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248
0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19588.63834494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93834616
PAW double counting = 16067.30209447 -15921.09564753
entropy T*S EENTRO = -0.26935124
eigenvalues EBANDS = -2087.90865651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62658628 eV
energy without entropy = -320.35723504 energy(sigma->0) = -320.53680253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6593354E-03 (-0.1887555E-03)
number of electron 183.9999928 magnetization
augmentation part 5.2679854 magnetization
Broyden mixing:
rms(total) = 0.92762E-02 rms(broyden)= 0.90297E-02
rms(prec ) = 0.10369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
6.5612 2.9880 2.3972 1.4190 1.3444 1.3444 1.1107 0.8981 0.8981 0.7839
0.7839 0.6689 0.6689 0.4970 0.4970 0.5503 0.5503 0.5170 0.5170 0.4951
0.3983 0.3456 0.3456 0.2752 0.2752 0.3277 0.2570 0.2570 0.1749 0.1749
0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19588.96245987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93939150
PAW double counting = 16068.04638825 -15921.83984460
entropy T*S EENTRO = -0.27200982
eigenvalues EBANDS = -2087.58368439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62724561 eV
energy without entropy = -320.35523580 energy(sigma->0) = -320.53657568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1847489E-02 (-0.2790770E-04)
number of electron 183.9999927 magnetization
augmentation part 5.2629163 magnetization
Broyden mixing:
rms(total) = 0.23777E-01 rms(broyden)= 0.23753E-01
rms(prec ) = 0.27055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
7.1518 3.4326 2.2959 2.2959 1.2871 1.2871 1.0922 1.0922 0.8979 0.8979
0.7673 0.7673 0.6642 0.6642 0.4970 0.4970 0.6202 0.5496 0.5496 0.4734
0.4734 0.4041 0.3456 0.3456 0.2752 0.2752 0.3274 0.2570 0.2570 0.1749
0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.23434290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.94020704
PAW double counting = 16068.68412713 -15922.47796230
entropy T*S EENTRO = -0.27073280
eigenvalues EBANDS = -2087.31536259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62909310 eV
energy without entropy = -320.35836030 energy(sigma->0) = -320.53884884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.8941632E-03 (-0.1267666E-04)
number of electron 183.9999928 magnetization
augmentation part 5.2660535 magnetization
Broyden mixing:
rms(total) = 0.36516E-02 rms(broyden)= 0.36221E-02
rms(prec ) = 0.42023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9441
7.4724 3.7377 2.3390 2.3390 1.3635 1.3635 0.8984 0.8984 1.0315 1.0315
0.8009 0.8009 0.6686 0.6686 0.4970 0.4970 0.7038 0.7038 0.5496 0.5496
0.2752 0.2752 0.4466 0.4466 0.3456 0.3456 0.4031 0.3274 0.2570 0.2570
0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.35326050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93814259
PAW double counting = 16068.36153859 -15922.15491078
entropy T*S EENTRO = -0.27196814
eigenvalues EBANDS = -2087.19450234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.62998727 eV
energy without entropy = -320.35801912 energy(sigma->0) = -320.53933122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.8889191E-03 (-0.4619730E-05)
number of electron 183.9999928 magnetization
augmentation part 5.2656873 magnetization
Broyden mixing:
rms(total) = 0.55053E-02 rms(broyden)= 0.55024E-02
rms(prec ) = 0.62403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
7.7077 3.8900 2.3699 2.3699 1.3467 1.3467 1.1889 0.8985 0.8985 1.0655
1.0655 0.6684 0.6684 0.7594 0.7594 0.4970 0.4970 0.6451 0.6451 0.5515
0.5515 0.4514 0.4514 0.2752 0.2752 0.3456 0.3456 0.4030 0.3274 0.2570
0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.40695541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93660684
PAW double counting = 16068.46054402 -15922.25378764
entropy T*S EENTRO = -0.27177052
eigenvalues EBANDS = -2087.14048680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63087619 eV
energy without entropy = -320.35910567 energy(sigma->0) = -320.54028601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3524595E-03 (-0.2269874E-05)
number of electron 183.9999928 magnetization
augmentation part 5.2660619 magnetization
Broyden mixing:
rms(total) = 0.36425E-02 rms(broyden)= 0.36378E-02
rms(prec ) = 0.41403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
7.9003 4.0587 2.4486 2.4486 1.6711 1.3284 1.3284 0.8985 0.8985 1.0198
1.0198 0.6677 0.6677 0.4970 0.4970 0.7654 0.7654 0.7737 0.7178 0.5508
0.5508 0.5453 0.4527 0.4527 0.3456 0.3456 0.2752 0.2752 0.4039 0.3274
0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.42497186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93572748
PAW double counting = 16068.40511838 -15922.19823523
entropy T*S EENTRO = -0.27211427
eigenvalues EBANDS = -2087.12172646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63122865 eV
energy without entropy = -320.35911437 energy(sigma->0) = -320.54052389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2505641E-03 (-0.9819167E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2663342 magnetization
Broyden mixing:
rms(total) = 0.78344E-03 rms(broyden)= 0.77549E-03
rms(prec ) = 0.89610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
8.2692 4.5903 2.6503 2.6503 1.9033 1.3382 1.3382 0.8986 0.8986 1.1524
1.0552 1.0552 0.6679 0.6679 0.4970 0.4970 0.7713 0.7713 0.7256 0.7256
0.5508 0.5508 0.2752 0.2752 0.3456 0.3456 0.4823 0.4503 0.4503 0.4034
0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.42409755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93469761
PAW double counting = 16068.24790103 -15922.04094833
entropy T*S EENTRO = -0.27211441
eigenvalues EBANDS = -2087.12189087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63147921 eV
energy without entropy = -320.35936480 energy(sigma->0) = -320.54077441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1916134E-03 (-0.8408405E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2659724 magnetization
Broyden mixing:
rms(total) = 0.33304E-02 rms(broyden)= 0.33295E-02
rms(prec ) = 0.37591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
8.4213 5.1608 2.8608 2.4384 2.2024 1.3497 1.3497 0.8985 0.8985 1.2935
1.0965 1.0555 1.0555 0.6678 0.6678 0.4970 0.4970 0.7629 0.7629 0.7036
0.7036 0.5507 0.5507 0.2752 0.2752 0.3456 0.3456 0.4806 0.4498 0.4498
0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.40924403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93380274
PAW double counting = 16068.15537452 -15921.94839551
entropy T*S EENTRO = -0.27199330
eigenvalues EBANDS = -2087.13618857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63167082 eV
energy without entropy = -320.35967753 energy(sigma->0) = -320.54100639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8645923E-04 (-0.7375167E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2662242 magnetization
Broyden mixing:
rms(total) = 0.11165E-02 rms(broyden)= 0.11099E-02
rms(prec ) = 0.12512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
8.6472 5.6083 3.1888 2.4544 1.9176 1.9176 1.2994 1.2994 0.8985 0.8985
1.0547 1.0547 1.0712 1.0712 0.6678 0.6678 0.4970 0.4970 0.7683 0.7683
0.6764 0.6764 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4808 0.4503
0.4503 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.40184383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93355796
PAW double counting = 16068.19536810 -15921.98838916
entropy T*S EENTRO = -0.27226003
eigenvalues EBANDS = -2087.14316364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63175728 eV
energy without entropy = -320.35949725 energy(sigma->0) = -320.54100394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5013314E-04 (-0.3500194E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2659816 magnetization
Broyden mixing:
rms(total) = 0.21134E-02 rms(broyden)= 0.21127E-02
rms(prec ) = 0.24048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
8.6893 5.9514 3.2557 2.4815 2.3425 1.5794 1.5794 1.3082 1.3082 0.8985
0.8985 1.0457 1.0457 1.0509 0.6678 0.6678 0.4970 0.4970 0.8286 0.7614
0.7614 0.6614 0.6614 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4804
0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827
0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.40013303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93353120
PAW double counting = 16068.20417245 -15921.99724186
entropy T*S EENTRO = -0.27209070
eigenvalues EBANDS = -2087.14501878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63180742 eV
energy without entropy = -320.35971671 energy(sigma->0) = -320.54111051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2637288E-04 (-0.1320337E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2661657 magnetization
Broyden mixing:
rms(total) = 0.11909E-02 rms(broyden)= 0.11904E-02
rms(prec ) = 0.13485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
8.7818 6.1364 3.3444 2.5966 2.3340 1.9362 1.4209 1.4209 1.2759 1.2759
0.8985 0.8985 1.0375 1.0375 1.0280 0.4970 0.4970 0.6678 0.6678 0.7647
0.7647 0.7942 0.6678 0.6678 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456
0.4802 0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1827
0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.39222861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93343545
PAW double counting = 16068.21086758 -15922.00395349
entropy T*S EENTRO = -0.27204672
eigenvalues EBANDS = -2087.15288131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63183379 eV
energy without entropy = -320.35978707 energy(sigma->0) = -320.54115155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1199571E-04 (-0.1219714E-06)
number of electron 183.9999928 magnetization
augmentation part 5.2664230 magnetization
Broyden mixing:
rms(total) = 0.98261E-03 rms(broyden)= 0.98006E-03
rms(prec ) = 0.11065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
8.7808 6.3007 3.3793 2.6451 2.1102 2.1102 1.4438 1.4438 1.3240 1.3240
0.8985 0.8985 1.0911 1.0911 0.4970 0.4970 0.6678 0.6678 0.8257 0.8257
0.8322 0.7542 0.7542 0.6749 0.6749 0.5509 0.5509 0.2752 0.2752 0.3456
0.3456 0.4802 0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749
0.1827 0.1248 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.38749380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93329380
PAW double counting = 16068.18546911 -15921.97853561
entropy T*S EENTRO = -0.27214124
eigenvalues EBANDS = -2087.15741137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63184578 eV
energy without entropy = -320.35970455 energy(sigma->0) = -320.54113204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6130515E-05 (-0.2863653E-07)
number of electron 183.9999928 magnetization
augmentation part 5.2664230 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13269.80326772
-Hartree energ DENC = -19589.38764282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93329262
PAW double counting = 16068.17497897 -15921.96804430
entropy T*S EENTRO = -0.27214329
eigenvalues EBANDS = -2087.15726641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.63185191 eV
energy without entropy = -320.35970862 energy(sigma->0) = -320.54113748
--------------------------------------------------------------------------------------------------------
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 -57.6189 2 -58.2915 3 -57.8213 4 -59.0450 5 -61.6941
6 -59.0585 7 -93.7242 8 -93.1022 9 -95.0254 10 -95.7316
11 -93.6785 12 -93.9456 13 -95.7899 14 -93.3131 15 -92.8556
16 -93.2271 17 -80.1116 18 -80.6933 19 -79.8618 20 -79.8720
21 -79.4304 22 -78.7452 23 -81.1423 24 -81.3934 25 -72.7964
26 -73.3616 27 -73.8629 28 -72.2846 29 -72.9021 30 -72.4489
31 -41.9613 32 -41.7104 33 -43.5880 34 -41.9676 35 -42.2713
36 -42.0862 37 -41.5848 38 -41.6640 39 -41.6487 40 -43.2899
41 -44.1663 42 -44.9731 43 -41.2620 44 -41.0634 45 -39.8710
46 -39.9255 47 -39.9798 48 -43.6674 49 -43.6407 50 -43.9828
51 -40.0464 52 -44.0870 53 -41.9204 54 -41.5219 55 -40.5085
56 -40.2292 57 -41.1831 58 -42.0937 59 -42.0959 60 -42.0063
61 -44.9308 62 -44.7051 63 -39.5702 64 -39.9490 65 -39.7367
66 -39.4418 67 -39.5920 68 -40.1394 69 -43.5045 70 -42.8310
71 -43.3024 72 -43.1979
E-fermi : -4.8849 XC(G=0): -1.1737 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3840 2.00000
2 -24.9669 2.00000
3 -24.9497 2.00000
4 -24.5040 2.00000
5 -24.3004 2.00000
6 -23.8499 2.00000
7 -21.3566 2.00000
8 -21.3352 2.00000
9 -21.0036 2.00000
10 -20.6422 2.00000
11 -20.3318 2.00000
12 -19.5050 2.00000
13 -18.6899 2.00000
14 -17.7136 2.00000
15 -17.5762 2.00000
16 -17.2022 2.00000
17 -17.0904 2.00000
18 -16.6311 2.00000
19 -16.3685 2.00000
20 -15.1339 2.00000
21 -13.9418 2.00000
22 -13.4698 2.00000
23 -13.3723 2.00000
24 -12.9667 2.00000
25 -12.8905 2.00000
26 -12.8233 2.00000
27 -12.6768 2.00000
28 -12.5501 2.00000
29 -12.2239 2.00000
30 -12.1685 2.00000
31 -11.9636 2.00000
32 -11.8212 2.00000
33 -11.8088 2.00000
34 -11.6683 2.00000
35 -11.5705 2.00000
36 -11.4275 2.00000
37 -10.9838 2.00000
38 -10.5492 2.00000
39 -10.3493 2.00000
40 -10.2650 2.00000
41 -10.1269 2.00000
42 -9.8650 2.00000
43 -9.8363 2.00000
44 -9.7653 2.00000
45 -9.7279 2.00000
46 -9.6948 2.00000
47 -9.6609 2.00000
48 -9.5730 2.00000
49 -9.5480 2.00000
50 -9.3954 2.00000
51 -9.3373 2.00000
52 -9.1729 2.00000
53 -9.0926 2.00000
54 -9.0336 2.00000
55 -8.7920 2.00000
56 -8.7139 2.00000
57 -8.6663 2.00000
58 -8.4721 2.00000
59 -8.3944 2.00000
60 -8.3202 2.00000
61 -8.2188 2.00000
62 -8.0615 2.00000
63 -7.9480 2.00000
64 -7.9316 2.00000
65 -7.8527 2.00000
66 -7.5176 2.00000
67 -7.4865 2.00000
68 -7.4048 2.00000
69 -7.3805 2.00000
70 -7.3711 2.00000
71 -7.2471 2.00000
72 -7.1270 2.00000
73 -6.9755 2.00000
74 -6.9449 2.00000
75 -6.7213 2.00000
76 -6.6121 2.00000
77 -6.5973 2.00000
78 -6.3816 2.00000
79 -6.1990 2.00000
80 -6.1503 2.00000
81 -5.9749 2.00000
82 -5.8441 2.00000
83 -5.7978 2.00000
84 -5.6528 2.00000
85 -5.5183 2.00007
86 -5.4116 2.00125
87 -5.2947 2.01361
88 -5.0528 1.99892
89 -4.9934 1.78529
90 -4.9250 1.33183
91 -4.9187 1.28144
92 -4.8983 1.11314
93 -4.8952 1.08733
94 -4.8831 0.98447
95 -4.7849 0.25992
96 -4.7817 0.24229
97 -4.6721 -0.06109
98 -4.5480 -0.03847
99 -3.8334 -0.00000
100 -3.4696 -0.00000
101 -3.2328 -0.00000
102 -2.7589 -0.00000
103 -2.5713 -0.00000
104 -2.2556 -0.00000
105 -2.1621 -0.00000
106 -1.4424 -0.00000
107 -1.2227 -0.00000
108 -0.9433 -0.00000
109 -0.8283 -0.00000
110 -0.6384 -0.00000
111 -0.5095 -0.00000
112 -0.4371 -0.00000
113 -0.2275 -0.00000
114 -0.1590 -0.00000
115 -0.1167 -0.00000
116 0.0024 -0.00000
117 0.1154 -0.00000
118 0.1580 -0.00000
119 0.1982 -0.00000
120 0.2669 -0.00000
121 0.3366 -0.00000
122 0.3780 -0.00000
123 0.3933 -0.00000
124 0.4336 -0.00000
125 0.4971 0.00000
126 0.5379 0.00000
127 0.5774 0.00000
128 0.6052 0.00000
129 0.6210 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
10.185 13.544 -0.000 0.003 0.001 0.000 -0.009 -0.003
13.544 18.009 -0.000 0.004 0.001 0.000 -0.012 -0.004
-0.000 -0.000 -4.316 0.001 -0.003 8.444 -0.002 0.005
0.003 0.004 0.001 -4.315 0.001 -0.002 8.441 -0.002
0.001 0.001 -0.003 0.001 -4.310 0.005 -0.002 8.431
0.000 0.000 8.444 -0.002 0.005 -18.654 0.004 -0.009
-0.009 -0.012 -0.002 8.441 -0.002 0.004 -18.648 0.004
-0.003 -0.004 0.005 -0.002 8.431 -0.009 0.004 -18.627
total augmentation occupancy for first ion, spin component: 1
7.633 -3.292 0.031 0.135 0.038 0.003 0.022 0.008
-3.292 1.449 -0.018 -0.121 -0.031 -0.001 -0.013 -0.005
0.031 -0.018 1.589 -0.015 -0.012 0.139 -0.004 0.005
0.135 -0.121 -0.015 1.618 0.041 -0.004 0.138 0.002
0.038 -0.031 -0.012 0.041 1.698 0.005 0.001 0.132
0.003 -0.001 0.139 -0.004 0.005 0.012 -0.001 0.001
0.022 -0.013 -0.004 0.138 0.001 -0.001 0.012 0.000
0.008 -0.005 0.005 0.002 0.132 0.001 0.000 0.011
------------------------ 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 3282.83944 3472.94799 6514.00354 117.50720 -439.93227 1104.18709
Hartree 5285.03174 5691.81196 8612.58901 25.49053 -467.78406 1026.86645
E(xc) -702.17439 -702.59372 -701.57672 -0.26118 -0.22196 0.10412
Local -10551.40689-11160.54957-17086.71523 -134.78832 884.63860 -2127.61547
n-local -8.23307 -9.61383 -14.96115 8.86729 6.15274 -2.63509
augment 4.09354 5.57332 2.81955 -1.12134 0.64697 0.17081
Kinetic 2664.66333 2670.39491 2624.50366 -5.50901 9.97491 -4.42811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4235525 -19.2661926 -36.5745945 10.1851562 -6.5250670 -3.3501964
in kB -2.2116371 -3.4297619 -6.5109985 1.8131585 -1.1615905 -0.5964010
external PRESSURE = -4.0507992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+03 -.316E+02 -.118E+03 -.126E+03 0.316E+02 0.115E+03 0.760E+00 -.785E-01 0.318E+01 -.965E-03 -.973E-03 0.224E-02
0.703E+02 0.191E+03 0.156E+02 -.702E+02 -.188E+03 -.147E+02 -.312E+00 -.272E+01 -.681E+00 0.747E-03 -.153E-02 0.152E-02
0.171E+03 0.122E+03 0.254E+02 -.169E+03 -.119E+03 -.254E+02 -.171E+01 -.280E+01 -.402E-01 -.179E-02 -.747E-03 0.699E-03
-.205E+03 -.596E+02 -.112E-02 0.213E+03 0.713E+02 0.863E+00 0.843E+01 0.554E+01 -.458E+01 -.117E-02 -.165E-02 0.134E-02
-.681E+02 -.191E+02 -.103E+03 0.708E+02 0.148E+02 0.979E+02 -.355E+01 0.594E+01 0.740E+01 0.574E-03 -.941E-03 -.108E-02
0.507E+02 -.961E+02 -.457E+02 -.507E+02 0.945E+02 0.453E+02 0.683E+00 0.259E+01 0.567E+00 0.120E-02 -.188E-02 0.308E-03
0.791E+02 0.711E+02 -.436E+01 -.841E+02 -.714E+02 0.419E+01 0.500E+01 0.351E+00 0.451E+00 0.612E-03 -.210E-02 0.340E-02
0.140E+03 0.332E+02 -.169E+02 -.140E+03 -.349E+02 0.194E+02 -.825E+00 0.197E+01 -.316E+01 -.273E-02 -.659E-03 0.172E-02
-.119E+03 -.156E+03 -.114E+02 0.115E+03 0.154E+03 0.168E+02 0.399E+01 -.517E+00 0.142E+01 0.262E-02 -.129E-02 0.176E-02
-.519E+02 0.879E+02 0.117E+03 0.483E+02 -.835E+02 -.121E+03 0.535E+01 -.513E+01 0.539E+01 0.231E-02 -.932E-03 0.174E-02
-.256E+02 0.131E+03 -.799E+02 0.251E+02 -.133E+03 0.817E+02 0.208E+01 -.994E-01 -.454E+01 0.155E-02 0.790E-04 -.839E-03
-.960E+02 0.109E+03 -.434E+02 0.103E+03 -.871E+02 0.437E+02 -.183E+02 -.458E+02 -.162E+01 -.991E-03 -.923E-03 0.985E-03
-.387E+02 -.331E+02 -.486E+02 0.355E+02 0.406E+02 0.454E+02 0.240E+01 -.711E+01 0.228E+01 0.242E-03 -.200E-02 0.877E-03
-.143E+03 0.653E+02 0.548E+02 0.149E+03 -.681E+02 -.564E+02 -.432E+01 0.509E+01 0.785E+00 0.970E-03 0.234E-02 0.110E-02
0.403E+02 0.813E+02 0.788E+02 -.430E+02 -.811E+02 -.815E+02 0.149E+01 0.306E+00 0.163E+01 0.118E-02 0.908E-03 0.615E-03
0.642E+02 0.106E+03 -.612E+02 -.639E+02 -.104E+03 0.675E+02 -.379E+01 -.189E+01 -.100E+02 0.158E-02 0.123E-02 -.215E-03
-.793E+02 -.173E+02 0.240E+03 0.111E+03 0.762E+01 -.254E+03 -.316E+02 0.966E+01 0.146E+02 0.280E-02 -.906E-02 0.115E-01
0.814E+02 -.140E+03 -.202E+03 -.975E+02 0.146E+03 0.226E+03 0.170E+02 -.508E+01 -.250E+02 0.264E-02 -.180E-02 0.299E-02
0.997E+02 -.119E+03 0.203E+03 -.680E+02 0.119E+03 -.204E+03 -.315E+02 -.132E+01 0.161E+01 -.129E-01 -.236E-02 0.717E-02
0.273E+03 -.227E+03 -.758E+02 -.260E+03 0.261E+03 0.687E+02 -.144E+02 -.342E+02 0.762E+01 -.319E-02 0.101E-03 0.791E-03
0.753E+02 -.533E+02 0.319E+02 -.801E+02 0.529E+02 -.221E+02 0.559E+01 0.109E+01 -.134E+02 0.293E-02 -.172E-02 0.176E-02
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-.337E+02 -.351E+02 0.228E+03 0.212E+02 0.147E+01 -.231E+03 0.134E+02 0.352E+02 0.373E+01 0.455E-03 -.237E-02 0.201E-02
-.230E+03 -.226E+03 0.290E+02 0.254E+03 0.234E+03 -.554E+02 -.259E+02 -.834E+01 0.296E+02 0.505E-04 -.205E-02 0.863E-03
-.779E+02 0.957E+02 -.117E+01 0.759E+02 -.103E+03 -.383E+01 0.304E+01 0.999E+01 0.328E+01 0.190E-02 -.389E-03 0.938E-03
0.567E+02 0.279E+02 -.203E+03 -.564E+02 -.431E+02 0.212E+03 -.130E+01 0.175E+02 -.739E+01 0.192E-02 -.529E-03 -.134E-02
0.408E+01 -.118E+03 0.162E+03 -.344E+01 0.118E+03 -.163E+03 -.883E+00 -.217E+00 0.596E+00 -.664E-03 -.522E-04 0.466E-03
-.249E+02 0.638E+02 0.117E+02 0.211E+02 -.612E+02 -.104E+02 0.425E+01 -.210E+01 0.951E+00 0.182E-02 0.194E-02 0.604E-03
-.107E+03 0.783E+02 -.182E+03 0.105E+03 -.833E+02 0.184E+03 0.694E+01 0.406E+01 0.269E+01 0.198E-02 0.170E-02 -.628E-03
-.705E+02 0.170E+03 0.104E+03 0.553E+02 -.171E+03 -.111E+03 0.147E+02 0.924E+00 0.706E+01 0.106E-02 0.872E-03 0.559E-03
0.472E+02 0.295E+02 -.759E+02 -.487E+02 -.323E+02 0.802E+02 0.131E+01 0.274E+01 -.432E+01 -.127E-03 -.176E-03 0.279E-03
0.118E+02 -.770E+02 -.448E+02 -.105E+02 0.813E+02 0.463E+02 -.159E+01 -.464E+01 -.176E+01 -.163E-03 -.132E-03 0.589E-03
0.417E+02 -.483E+02 0.654E+02 -.467E+02 0.525E+02 -.691E+02 0.528E+01 -.410E+01 0.351E+01 -.604E-03 -.211E-02 0.306E-02
0.305E+02 0.661E+02 -.514E+02 -.313E+02 -.686E+02 0.564E+02 0.797E+00 0.247E+01 -.488E+01 0.169E-03 -.216E-03 0.226E-03
-.283E+02 0.644E+02 0.303E+02 0.328E+02 -.663E+02 -.322E+02 -.446E+01 0.203E+01 0.181E+01 0.333E-03 -.344E-03 0.354E-03
0.540E+02 0.616E+02 0.405E+02 -.582E+02 -.635E+02 -.441E+02 0.400E+01 0.169E+01 0.338E+01 -.987E-05 -.459E-03 0.306E-03
0.765E+02 0.153E+02 0.466E+02 -.804E+02 -.147E+02 -.503E+02 0.391E+01 -.676E+00 0.366E+01 -.475E-03 -.111E-03 0.895E-04
0.612E+02 0.410E+02 -.486E+02 -.635E+02 -.426E+02 0.530E+02 0.228E+01 0.161E+01 -.450E+01 -.333E-03 -.124E-03 0.124E-03
0.796E+01 0.706E+02 0.265E+02 -.488E+01 -.746E+02 -.282E+02 -.313E+01 0.402E+01 0.166E+01 -.382E-03 -.309E-03 0.187E-03
0.717E+02 -.472E+02 0.871E+02 -.760E+02 0.506E+02 -.927E+02 0.425E+01 -.282E+01 0.512E+01 -.258E-02 0.218E-03 0.544E-03
0.116E+03 0.324E+01 -.474E+02 -.122E+03 -.497E+01 0.503E+02 0.685E+01 0.198E+01 -.322E+01 -.381E-03 0.517E-05 0.634E-04
-.158E+02 -.356E+02 0.277E+02 0.153E+02 0.372E+02 -.321E+02 0.146E+01 -.497E+00 0.135E+01 0.985E-03 -.344E-03 0.836E-03
-.114E+02 -.521E+02 -.284E+02 0.118E+02 0.527E+02 0.285E+02 -.644E+00 -.165E+01 -.162E+01 0.571E-03 -.184E-03 0.130E-03
0.997E+00 -.717E+01 0.762E+01 -.936E+00 0.747E+01 -.781E+01 -.130E+00 0.106E-01 -.693E-01 0.719E-03 0.229E-03 0.212E-03
-.306E+01 0.270E+02 0.253E+02 0.203E+01 -.260E+02 -.246E+02 -.576E+00 0.560E+00 0.243E+00 0.377E-03 -.235E-04 0.191E-03
0.233E+02 0.593E+02 -.121E+02 -.242E+02 -.605E+02 0.121E+02 0.140E+01 0.199E+01 0.889E+00 0.324E-03 0.481E-04 -.629E-04
-.185E+02 0.295E+02 -.267E+02 0.193E+02 -.297E+02 0.269E+02 -.225E+01 0.869E+00 -.661E+00 0.354E-03 0.968E-04 -.160E-03
0.761E+02 -.280E+02 -.253E+02 -.818E+02 0.304E+02 0.243E+02 0.596E+01 -.284E+01 0.122E+01 0.311E-03 -.138E-03 -.229E-03
-.241E+02 -.497E+02 -.673E+02 0.270E+02 0.530E+02 0.704E+02 -.293E+01 -.444E+01 -.376E+01 0.444E-03 -.114E-03 -.319E-03
-.310E+02 -.270E+02 0.363E+02 0.328E+02 0.266E+02 -.376E+02 -.190E+01 -.296E+00 0.158E+01 0.102E-02 -.294E-03 0.750E-03
0.351E+02 -.316E+02 0.306E+02 -.352E+02 0.318E+02 -.308E+02 0.241E+00 -.369E+00 0.151E+00 -.152E-02 0.627E-04 0.282E-03
0.309E+01 -.194E+02 -.414E+02 -.102E+02 0.272E+02 0.486E+02 0.169E+01 -.317E+01 -.198E+01 0.525E-04 -.556E-03 0.131E-03
-.827E+02 -.115E+02 -.101E+02 0.840E+02 0.125E+02 0.980E+01 -.391E+01 -.566E+00 -.716E+00 -.412E-03 -.339E-03 0.188E-03
-.830E+00 -.490E+01 0.554E+02 0.114E+00 0.417E+01 -.521E+02 -.258E+00 -.202E+00 0.948E+00 0.163E-03 -.317E-03 0.117E-02
-.780E+01 -.184E+02 -.290E+02 0.824E+01 0.171E+02 0.272E+02 0.201E+00 -.526E+00 -.771E+00 0.341E-03 -.578E-03 -.757E-03
-.219E+02 0.559E+01 -.782E+01 0.219E+02 -.556E+01 0.782E+01 -.101E-01 0.420E-02 -.488E-02 -.256E-03 0.142E-03 -.147E-03
0.659E+01 -.927E+01 -.331E+02 -.621E+01 0.940E+01 0.325E+02 0.593E-01 0.445E-02 0.808E-01 0.600E-03 0.154E-03 -.419E-03
0.165E+02 -.732E+02 0.145E+02 -.164E+02 0.767E+02 -.161E+02 0.455E+00 -.443E+01 0.187E+01 0.274E-03 -.314E-03 0.103E-03
0.878E+01 -.322E+02 -.662E+02 -.861E+01 0.329E+02 0.710E+02 0.594E-01 -.938E+00 -.519E+01 0.326E-03 -.406E-03 0.862E-05
0.615E+02 -.930E+01 0.258E+01 -.653E+02 0.680E+01 -.376E+01 0.490E+01 0.175E+01 0.102E+01 0.457E-03 -.504E-03 0.718E-04
-.124E+02 -.723E+02 0.883E+02 0.128E+02 0.759E+02 -.918E+02 -.403E+00 -.489E+01 0.490E+01 0.137E-03 -.281E-03 0.228E-03
-.203E+02 -.602E+02 -.776E+02 0.205E+02 0.614E+02 0.795E+02 0.425E+00 -.222E+01 -.508E+01 0.269E-04 -.343E-03 0.899E-04
-.352E+02 0.752E+01 0.515E+02 0.354E+02 -.765E+01 -.530E+02 -.310E+00 -.448E-02 0.258E+01 0.153E-03 0.340E-03 0.393E-03
-.648E+02 0.297E+02 -.156E+02 0.672E+02 -.311E+02 0.172E+02 -.245E+01 0.674E+00 -.171E+01 0.234E-04 0.505E-03 0.127E-03
0.322E+02 0.409E+02 0.906E+00 -.344E+02 -.420E+02 -.272E-01 0.257E+01 0.124E+01 -.766E+00 0.296E-03 0.158E-03 0.981E-04
0.520E+01 -.666E+01 0.492E+02 -.567E+01 0.805E+01 -.511E+02 0.644E+00 -.172E+01 0.224E+01 0.331E-03 0.172E-03 0.216E-03
0.234E+02 -.120E+02 -.309E+02 -.249E+02 0.131E+02 0.308E+02 0.163E+01 -.180E+01 -.109E+01 0.495E-03 0.244E-03 -.160E-03
0.151E+02 0.546E+02 -.201E+02 -.160E+02 -.566E+02 0.202E+02 0.135E+01 0.253E+01 -.587E-02 0.324E-03 0.199E-03 -.284E-04
-.143E+02 -.587E+02 -.564E+02 0.142E+02 0.657E+02 0.590E+02 0.101E+00 -.694E+01 -.241E+01 0.454E-03 0.360E-03 -.211E-03
-.706E+02 0.483E+02 -.497E+02 0.729E+02 -.497E+02 0.506E+02 -.433E+01 0.275E+01 -.214E+01 0.338E-03 0.344E-03 -.999E-04
-.706E+02 0.813E+01 0.659E+02 0.766E+02 -.619E+01 -.714E+02 -.542E+01 -.179E+01 0.502E+01 0.182E-03 0.167E-03 0.114E-03
-.331E+02 0.844E+02 -.297E+02 0.350E+02 -.903E+02 0.338E+02 -.175E+01 0.569E+01 -.413E+01 0.192E-03 0.171E-03 0.887E-04
-----------------------------------------------------------------------------------------------
0.293E+02 0.490E+02 -.176E+02 -.114E-12 -.199E-12 0.284E-13 -.293E+02 -.490E+02 0.176E+02 0.986E-02 -.296E-01 0.539E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.13297 10.46121 5.46087 -0.201567 -0.025469 0.434535
8.76828 7.83328 4.78828 -0.183557 0.137959 0.214163
4.86079 9.02003 4.00399 -0.044209 -0.082360 0.005476
20.66325 13.23831 6.71719 15.948329 17.256033 -3.715726
19.50732 12.30478 10.20741 -0.848932 1.582994 2.200580
17.18043 15.51351 6.67080 0.668473 0.964508 0.191338
8.66583 9.69933 4.83009 -0.039497 0.029660 0.287636
5.78737 10.62029 4.26813 -0.578209 0.258062 -0.652279
11.17037 10.64561 5.85800 -0.104280 -3.217151 6.851670
12.02424 8.27857 3.78393 1.806480 -0.728898 1.065459
11.68893 8.17269 7.99217 1.555668 -2.303467 -2.685334
19.86114 12.12102 6.95051 -11.263810 -23.656979 -1.265686
18.97901 14.79812 5.91797 -0.822288 0.368759 -0.896742
18.50538 8.42793 5.95871 0.939841 2.327490 -0.902452
16.44367 6.48131 4.91767 -1.185283 0.525860 -1.055140
16.40443 7.33918 7.97416 -3.541642 -0.273711 -3.713901
9.14031 10.23445 3.33361 -0.076822 0.003174 0.450873
9.55985 10.39397 6.09817 0.972890 0.774001 -1.154872
6.54250 11.24375 2.90819 0.091748 -0.706606 0.641727
4.72310 11.78335 4.73510 -1.237888 0.216658 0.535779
16.69450 12.06023 5.83186 0.735256 0.645422 -3.561373
18.94396 10.13330 6.27658 -0.278193 -0.081391 0.394006
18.52487 14.40272 4.33027 0.930565 1.511917 -0.100421
20.15983 16.02919 6.01752 -1.624957 0.437446 3.199628
11.63154 8.85439 6.28342 0.962774 2.422661 -1.721378
11.03923 9.01851 9.28186 -1.037405 2.319471 1.169543
8.70741 12.10018 1.03813 -0.241411 0.057974 0.000337
16.99347 7.51736 6.20005 0.487961 0.554084 2.305240
17.50635 7.73560 9.05032 5.596392 -0.880174 4.098253
17.41469 5.22783 4.24622 -0.451612 -0.098521 0.662567
6.86083 9.87686 6.35354 -0.189467 0.036556 0.039292
7.47618 11.45789 5.82180 -0.297482 -0.337852 -0.220493
8.42867 10.77827 2.89525 0.252811 0.046177 -0.140065
8.60349 7.35497 5.75906 0.005742 0.017445 0.189070
9.71582 7.43512 4.39720 0.075051 0.042267 -0.101966
7.97025 7.50855 4.11563 -0.161913 -0.217728 -0.245083
4.06317 9.16248 3.25909 0.013010 -0.085607 -0.027469
4.38948 8.69712 4.94965 0.021131 0.010157 -0.081634
5.51321 8.20014 3.66672 -0.046774 0.009671 -0.052365
5.93535 11.62952 2.22647 -0.095640 0.551039 -0.517732
3.86915 11.50264 5.13799 0.657854 0.243999 -0.334676
11.49080 10.97759 4.49717 0.981521 1.094482 -3.062633
11.63674 11.81715 6.91238 -0.244940 -1.097090 -1.524758
14.70016 9.99732 5.70056 -0.067877 0.308174 -0.263468
13.50817 6.71361 3.16222 -1.604188 1.522677 0.887306
10.79899 6.94423 7.53545 0.523244 0.815815 0.889021
13.14667 7.63076 8.43992 -1.469524 0.697741 -0.472119
10.11961 9.46034 9.07989 0.312526 -0.505221 0.179747
11.52698 9.73977 9.87033 -0.063871 -1.100161 -0.715514
12.23720 11.01138 3.93604 -0.141430 -0.735759 0.260667
5.10562 12.66630 1.58291 0.208331 -0.138572 -0.114728
19.24080 12.99188 7.56911 -5.414426 4.690217 5.218145
21.84652 13.46506 6.88283 -2.622187 0.481564 -1.059502
17.12545 12.35644 4.25271 -0.974092 -0.929986 4.223407
19.10083 13.36127 11.66867 0.641013 -1.831504 -2.637275
22.86054 9.04104 10.76868 -0.040280 0.034025 -0.008434
16.99230 11.21341 8.03714 0.435777 0.143206 -0.458816
17.11696 16.55874 6.21432 0.581845 -0.875380 0.202837
17.19313 15.70988 7.76768 0.230060 -0.279284 -0.338261
16.15857 15.11690 6.44264 1.104160 -0.746658 -0.158446
18.60047 15.14601 3.63645 0.037219 -1.354593 1.326324
20.03914 16.43106 7.01583 0.594669 -1.070212 -3.235720
18.68293 8.34674 4.38965 -0.037482 -0.135842 1.135477
19.66160 7.97472 6.77845 -0.112070 -0.754972 -0.043886
15.14721 5.83691 5.36659 0.438444 0.119523 0.112682
16.12983 7.38388 3.72841 0.176667 -0.327483 0.359932
15.40691 8.41098 8.53209 0.146046 -0.605362 -1.113765
15.72581 5.96049 7.98958 0.507870 0.546619 0.131991
17.49540 8.69340 9.38598 0.091289 0.031306 0.209220
18.37073 7.19064 9.46162 -2.110576 1.401850 -1.263771
18.14007 5.46511 3.59874 0.595507 0.140705 -0.456523
17.67356 4.43952 4.82951 0.127616 -0.195350 0.000474
-----------------------------------------------------------------------------------
total drift: -0.004794 0.008828 0.019928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.6318519149 eV
energy without entropy= -320.3597086203 energy(sigma->0) = -320.54113748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.677 1.526 0.014 2.217
2 0.676 1.504 0.018 2.198
3 0.672 1.504 0.017 2.193
4 0.776 1.421 0.014 2.211
5 0.882 0.779 0.001 1.661
6 0.665 1.410 0.016 2.091
7 0.679 0.971 0.320 1.970
8 0.677 0.995 0.340 2.011
9 0.707 0.870 0.226 1.803
10 0.942 0.441 0.011 1.395
11 0.674 0.914 0.213 1.801
12 0.851 1.105 0.300 2.256
13 0.671 0.767 0.227 1.665
14 0.671 0.870 0.208 1.749
15 0.677 0.973 0.239 1.888
16 0.682 0.978 0.251 1.911
17 1.246 2.936 0.010 4.192
18 1.262 2.914 0.008 4.184
19 1.252 2.931 0.009 4.192
20 1.246 2.944 0.010 4.200
21 1.322 2.530 0.001 3.853
22 1.271 2.740 0.003 4.014
23 1.251 2.891 0.009 4.151
24 1.264 2.837 0.009 4.111
25 1.018 1.932 0.004 2.954
26 0.973 2.209 0.014 3.196
27 1.132 1.595 0.000 2.727
28 0.980 2.132 0.006 3.118
29 0.966 2.258 0.013 3.236
30 0.968 2.240 0.015 3.223
31 0.159 0.002 0.000 0.161
32 0.156 0.002 0.000 0.158
33 0.140 0.006 0.000 0.146
34 0.162 0.002 0.000 0.164
35 0.162 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.144 0.006 0.000 0.151
41 0.150 0.005 0.000 0.156
42 0.164 0.001 0.000 0.165
43 0.131 0.000 0.000 0.131
44 0.093 0.000 0.000 0.093
45 0.108 0.000 0.000 0.108
46 0.141 0.000 0.000 0.141
47 0.136 0.000 0.000 0.137
48 0.156 0.004 0.000 0.160
49 0.151 0.003 0.000 0.155
50 0.113 0.001 0.000 0.114
51 0.108 0.000 0.000 0.108
52 0.168 0.002 0.000 0.170
53 0.136 0.001 0.000 0.137
54 0.087 0.000 0.000 0.087
55 0.104 0.000 0.000 0.104
56 0.102 0.000 0.000 0.102
57 0.091 0.000 0.000 0.091
58 0.154 0.002 0.000 0.156
59 0.159 0.002 0.000 0.162
60 0.155 0.002 0.000 0.157
61 0.139 0.004 0.000 0.144
62 0.128 0.003 0.000 0.131
63 0.142 0.000 0.000 0.142
64 0.150 0.001 0.000 0.150
65 0.149 0.001 0.000 0.149
66 0.148 0.001 0.000 0.148
67 0.144 0.001 0.000 0.144
68 0.145 0.001 0.000 0.146
69 0.159 0.004 0.000 0.164
70 0.141 0.003 0.000 0.143
71 0.165 0.004 0.000 0.170
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.68 52.20 2.53 88.40
total amount of memory used by VASP MPI-rank0 562996. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7964. 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): 747.012
User time (sec): 650.661
System time (sec): 96.351
Elapsed time (sec): 749.255
Maximum memory used (kb): 1342344.
Average memory used (kb): N/A
Minor page faults: 446548
Major page faults: 0
Voluntary context switches: 16545