./iterations/neb0_image05_iter12_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:45:20
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.442- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212873120 0.527287700 0.322436720
0.264842260 0.397119650 0.273598800
0.134645250 0.456049170 0.223713060
0.647375470 0.638578650 0.490199570
0.551226440 0.581102420 0.492213420
0.597386530 0.775645550 0.490105540
0.266808700 0.490307300 0.280656380
0.166185600 0.535757970 0.241457160
0.358271320 0.539481620 0.356706400
0.447181850 0.474825000 0.357084410
0.372610870 0.422411310 0.481181690
0.607998120 0.574793650 0.442497220
0.644965720 0.725196250 0.445364250
0.638122720 0.422097190 0.438687300
0.573307360 0.320590190 0.368322110
0.568036890 0.366582950 0.563017030
0.279412800 0.523400210 0.182851740
0.306771820 0.510586750 0.351591180
0.190663120 0.561616340 0.147186040
0.130839590 0.596871080 0.268372350
0.605420470 0.583032770 0.332798580
0.627537720 0.499941650 0.466597970
0.640628900 0.714430830 0.334897240
0.692594520 0.766551370 0.461029680
0.392944080 0.476564200 0.398375790
0.343494560 0.460194660 0.566542300
0.468687330 0.554871030 0.362477780
0.592834870 0.369918360 0.456950290
0.603358560 0.385337090 0.650154150
0.608256130 0.257964670 0.330958690
0.201268730 0.498666850 0.380918330
0.220721010 0.578115850 0.346618130
0.253885330 0.543502620 0.152083340
0.259690110 0.374134020 0.339437400
0.296560650 0.378086900 0.246847520
0.238064890 0.380009860 0.228908370
0.108128600 0.462249250 0.173656680
0.119108150 0.438306880 0.285898870
0.157051220 0.416251000 0.200086970
0.172176970 0.584708880 0.103947700
0.102453100 0.584541610 0.294460660
0.374648220 0.559470710 0.266840180
0.357135660 0.598330080 0.417733560
0.471468720 0.422785830 0.409978070
0.449567060 0.457583360 0.260546060
0.341158190 0.373232290 0.440842930
0.412102070 0.388138410 0.520380120
0.311890530 0.476679720 0.555575930
0.359508800 0.490589110 0.610516870
0.492176830 0.569594180 0.317724130
0.474520630 0.576938530 0.422366590
0.643193550 0.640070320 0.563257350
0.681418320 0.619787380 0.477768340
0.617840320 0.625305250 0.310879130
0.551065470 0.571001370 0.564270410
0.529647540 0.543673820 0.460430560
0.536469860 0.630699050 0.480726420
0.596623420 0.826074660 0.460694970
0.599436140 0.781165280 0.563044040
0.565318900 0.751495170 0.474903210
0.648686200 0.751809160 0.296945720
0.692930910 0.801588350 0.505652660
0.649683690 0.417042440 0.341955290
0.677323880 0.401739440 0.493512350
0.531488780 0.288698780 0.401191380
0.565087600 0.363538100 0.288775440
0.530943960 0.415985880 0.569651330
0.550944360 0.297139690 0.575074730
0.609925140 0.433967470 0.665257680
0.630398130 0.356219800 0.663431980
0.632876910 0.269054960 0.286779850
0.617806630 0.220223050 0.372212040
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)
0.21287312 0.52728770 0.32243672
0.26484226 0.39711965 0.27359880
0.13464525 0.45604917 0.22371306
0.64737547 0.63857865 0.49019957
0.55122644 0.58110242 0.49221342
0.59738653 0.77564555 0.49010554
0.26680870 0.49030730 0.28065638
0.16618560 0.53575797 0.24145716
0.35827132 0.53948162 0.35670640
0.44718185 0.47482500 0.35708441
0.37261087 0.42241131 0.48118169
0.60799812 0.57479365 0.44249722
0.64496572 0.72519625 0.44536425
0.63812272 0.42209719 0.43868730
0.57330736 0.32059019 0.36832211
0.56803689 0.36658295 0.56301703
0.27941280 0.52340021 0.18285174
0.30677182 0.51058675 0.35159118
0.19066312 0.56161634 0.14718604
0.13083959 0.59687108 0.26837235
0.60542047 0.58303277 0.33279858
0.62753772 0.49994165 0.46659797
0.64062890 0.71443083 0.33489724
0.69259452 0.76655137 0.46102968
0.39294408 0.47656420 0.39837579
0.34349456 0.46019466 0.56654230
0.46868733 0.55487103 0.36247778
0.59283487 0.36991836 0.45695029
0.60335856 0.38533709 0.65015415
0.60825613 0.25796467 0.33095869
0.20126873 0.49866685 0.38091833
0.22072101 0.57811585 0.34661813
0.25388533 0.54350262 0.15208334
0.25969011 0.37413402 0.33943740
0.29656065 0.37808690 0.24684752
0.23806489 0.38000986 0.22890837
0.10812860 0.46224925 0.17365668
0.11910815 0.43830688 0.28589887
0.15705122 0.41625100 0.20008697
0.17217697 0.58470888 0.10394770
0.10245310 0.58454161 0.29446066
0.37464822 0.55947071 0.26684018
0.35713566 0.59833008 0.41773356
0.47146872 0.42278583 0.40997807
0.44956706 0.45758336 0.26054606
0.34115819 0.37323229 0.44084293
0.41210207 0.38813841 0.52038012
0.31189053 0.47667972 0.55557593
0.35950880 0.49058911 0.61051687
0.49217683 0.56959418 0.31772413
0.47452063 0.57693853 0.42236659
0.64319355 0.64007032 0.56325735
0.68141832 0.61978738 0.47776834
0.61784032 0.62530525 0.31087913
0.55106547 0.57100137 0.56427041
0.52964754 0.54367382 0.46043056
0.53646986 0.63069905 0.48072642
0.59662342 0.82607466 0.46069497
0.59943614 0.78116528 0.56304404
0.56531890 0.75149517 0.47490321
0.64868620 0.75180916 0.29694572
0.69293091 0.80158835 0.50565266
0.64968369 0.41704244 0.34195529
0.67732388 0.40173944 0.49351235
0.53148878 0.28869878 0.40119138
0.56508760 0.36353810 0.28877544
0.53094396 0.41598588 0.56965133
0.55094436 0.29713969 0.57507473
0.60992514 0.43396747 0.66525768
0.63039813 0.35621980 0.66343198
0.63287691 0.26905496 0.28677985
0.61780663 0.22022305 0.37221204
position of ions in cartesian coordinates (Angst):
6.38619360 10.54575400 4.83655080
7.94526780 7.94239300 4.10398200
4.03935750 9.12098340 3.35569590
19.42126410 12.77157300 7.35299355
16.53679320 11.62204840 7.38320130
17.92159590 15.51291100 7.35158310
8.00426100 9.80614600 4.20984570
4.98556800 10.71515940 3.62185740
10.74813960 10.78963240 5.35059600
13.41545550 9.49650000 5.35626615
11.17832610 8.44822620 7.21772535
18.23994360 11.49587300 6.63745830
19.34897160 14.50392500 6.68046375
19.14368160 8.44194380 6.58030950
17.19922080 6.41180380 5.52483165
17.04110670 7.33165900 8.44525545
8.38238400 10.46800420 2.74277610
9.20315460 10.21173500 5.27386770
5.71989360 11.23232680 2.20779060
3.92518770 11.93742160 4.02558525
18.16261410 11.66065540 4.99197870
18.82613160 9.99883300 6.99896955
19.21886700 14.28861660 5.02345860
20.77783560 15.33102740 6.91544520
11.78832240 9.53128400 5.97563685
10.30483680 9.20389320 8.49813450
14.06061990 11.09742060 5.43716670
17.78504610 7.39836720 6.85425435
18.10075680 7.70674180 9.75231225
18.24768390 5.15929340 4.96438035
6.03806190 9.97333700 5.71377495
6.62163030 11.56231700 5.19927195
7.61655990 10.87005240 2.28125010
7.79070330 7.48268040 5.09156100
8.89681950 7.56173800 3.70271280
7.14194670 7.60019720 3.43362555
3.24385800 9.24498500 2.60485020
3.57324450 8.76613760 4.28848305
4.71153660 8.32502000 3.00130455
5.16530910 11.69417760 1.55921550
3.07359300 11.69083220 4.41690990
11.23944660 11.18941420 4.00260270
10.71406980 11.96660160 6.26600340
14.14406160 8.45571660 6.14967105
13.48701180 9.15166720 3.90819090
10.23474570 7.46464580 6.61264395
12.36306210 7.76276820 7.80570180
9.35671590 9.53359440 8.33363895
10.78526400 9.81178220 9.15775305
14.76530490 11.39188360 4.76586195
14.23561890 11.53877060 6.33549885
19.29580650 12.80140640 8.44886025
20.44254960 12.39574760 7.16652510
18.53520960 12.50610500 4.66318695
16.53196410 11.42002740 8.46405615
15.88942620 10.87347640 6.90645840
16.09409580 12.61398100 7.21089630
17.89870260 16.52149320 6.91042455
17.98308420 15.62330560 8.44566060
16.95956700 15.02990340 7.12354815
19.46058600 15.03618320 4.45418580
20.78792730 16.03176700 7.58478990
19.49051070 8.34084880 5.12932935
20.31971640 8.03478880 7.40268525
15.94466340 5.77397560 6.01787070
16.95262800 7.27076200 4.33163160
15.92831880 8.31971760 8.54476995
16.52833080 5.94279380 8.62612095
18.29775420 8.67934940 9.97886520
18.91194390 7.12439600 9.95147970
18.98630730 5.38109920 4.30169775
18.53419890 4.40446100 5.58318060
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2390
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450516E+04 (-0.4421152E+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 = 14626.94118558
-Hartree energ DENC = -20143.83471636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09711460
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161827
eigenvalues EBANDS = -1102.54953893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.51561534 eV
energy without entropy = 1450.50399707 energy(sigma->0) = 1450.51174259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217810E+04 (-0.1143008E+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 = 14626.94118558
-Hartree energ DENC = -20143.83471636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09711460
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06023897
eigenvalues EBANDS = -2320.40844506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.70532991 eV
energy without entropy = 232.64509094 energy(sigma->0) = 232.68525025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975282E+03 (-0.5942414E+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 = 14626.94118558
-Hartree energ DENC = -20143.83471636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09711460
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02201795
eigenvalues EBANDS = -2917.89843200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.82287805 eV
energy without entropy = -364.84489600 energy(sigma->0) = -364.83021736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6846972E+02 (-0.6822640E+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 = 14626.94118558
-Hartree energ DENC = -20143.83471636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09711460
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926604
eigenvalues EBANDS = -2986.38540461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29260257 eV
energy without entropy = -433.33186861 energy(sigma->0) = -433.30569125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1497989E+01 (-0.1495480E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2884980 magnetization
Broyden mixing:
rms(total) = 0.42640E+01 rms(broyden)= 0.42615E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20143.83471636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09711460
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959486
eigenvalues EBANDS = -2987.88372208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79059122 eV
energy without entropy = -434.83018608 energy(sigma->0) = -434.80378951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585630E+02 (-0.1480540E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3919537 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20572.22234840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36772924
PAW double counting = 10128.39419840 -9982.90595759
entropy T*S EENTRO = 0.05189271
eigenvalues EBANDS = -2533.80269751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93429198 eV
energy without entropy = -388.98618470 energy(sigma->0) = -388.95158956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434474E+01 (-0.1339026E+01)
number of electron 184.0000090 magnetization
augmentation part 6.1012926 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20714.92871975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53754041
PAW double counting = 15029.77430317 -14885.00715268
entropy T*S EENTRO = 0.03528012
eigenvalues EBANDS = -2395.09396070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49981825 eV
energy without entropy = -385.53509837 energy(sigma->0) = -385.51157829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1459985E+01 (-0.2214463E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1960817 magnetization
Broyden mixing:
rms(total) = 0.43270E+00 rms(broyden)= 0.43264E+00
rms(prec ) = 0.45170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2641 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20788.51891606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51490106
PAW double counting = 17253.10625793 -17108.55238136
entropy T*S EENTRO = 0.04499459
eigenvalues EBANDS = -2323.81758089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03983356 eV
energy without entropy = -384.08482815 energy(sigma->0) = -384.05483176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5567846E+00 (-0.9765700E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1691487 magnetization
Broyden mixing:
rms(total) = 0.12804E+00 rms(broyden)= 0.12790E+00
rms(prec ) = 0.14781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.2787 1.1489 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20871.07117859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65950972
PAW double counting = 18935.96427306 -18791.71647910
entropy T*S EENTRO = 0.04346146
eigenvalues EBANDS = -2244.54552667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48304895 eV
energy without entropy = -383.52651041 energy(sigma->0) = -383.49753610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5007276E-01 (-0.5288518E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1618020 magnetization
Broyden mixing:
rms(total) = 0.12328E+00 rms(broyden)= 0.12300E+00
rms(prec ) = 0.14094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.3189 1.0598 1.0598 0.7291 0.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20889.71905520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13073865
PAW double counting = 18998.61466481 -18854.33480627
entropy T*S EENTRO = 0.05372087
eigenvalues EBANDS = -2226.36113023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43297619 eV
energy without entropy = -383.48669707 energy(sigma->0) = -383.45088315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3335059E-01 (-0.2708393E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1578422 magnetization
Broyden mixing:
rms(total) = 0.81501E-01 rms(broyden)= 0.81202E-01
rms(prec ) = 0.98064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.2730 1.3372 0.9837 0.9837 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20896.89472033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31426794
PAW double counting = 19036.64343386 -18892.35055134
entropy T*S EENTRO = 0.04842116
eigenvalues EBANDS = -2219.34336806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39962560 eV
energy without entropy = -383.44804676 energy(sigma->0) = -383.41576598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1824616E-01 (-0.3104033E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1586251 magnetization
Broyden mixing:
rms(total) = 0.70082E-01 rms(broyden)= 0.69960E-01
rms(prec ) = 0.84312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
2.1955 1.6456 1.0537 1.0537 0.6378 0.6378 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20908.61392898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50057062
PAW double counting = 19028.26790907 -18883.93225442
entropy T*S EENTRO = 0.05212137
eigenvalues EBANDS = -2207.83868827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38137944 eV
energy without entropy = -383.43350081 energy(sigma->0) = -383.39875323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1130129E-01 (-0.2943935E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1542497 magnetization
Broyden mixing:
rms(total) = 0.74209E-01 rms(broyden)= 0.73962E-01
rms(prec ) = 0.87552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
2.3189 2.3189 1.1252 1.1252 0.8794 0.5664 0.4745 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20918.63085541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67357848
PAW double counting = 19017.04954808 -18872.68589966
entropy T*S EENTRO = 0.05350459
eigenvalues EBANDS = -2198.01284540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37007815 eV
energy without entropy = -383.42358274 energy(sigma->0) = -383.38791302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1301319E-01 (-0.1668167E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1536066 magnetization
Broyden mixing:
rms(total) = 0.66240E-01 rms(broyden)= 0.65967E-01
rms(prec ) = 0.76560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.4321 2.4321 1.1313 1.1313 0.9035 0.6369 0.6369 0.4085 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20938.57243856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97829276
PAW double counting = 18998.19942862 -18853.78168663
entropy T*S EENTRO = 0.05281891
eigenvalues EBANDS = -2178.41637124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35706496 eV
energy without entropy = -383.40988387 energy(sigma->0) = -383.37467126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3079621E-02 (-0.1209476E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1553395 magnetization
Broyden mixing:
rms(total) = 0.90764E-01 rms(broyden)= 0.90504E-01
rms(prec ) = 0.10063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.5849 2.5849 1.1039 1.1039 0.8520 0.8520 0.5949 0.5949 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20944.81589610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06217870
PAW double counting = 18994.12659629 -18849.69887122
entropy T*S EENTRO = 0.05699267
eigenvalues EBANDS = -2172.27403608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36014458 eV
energy without entropy = -383.41713725 energy(sigma->0) = -383.37914214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7367821E-02 (-0.1646886E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1526933 magnetization
Broyden mixing:
rms(total) = 0.35551E-01 rms(broyden)= 0.35308E-01
rms(prec ) = 0.41844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
3.1480 2.5520 1.1067 1.0657 1.0657 0.7997 0.7997 0.5031 0.5031 0.3730
0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20952.59304845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16797411
PAW double counting = 18979.54185627 -18835.10490533
entropy T*S EENTRO = 0.04943938
eigenvalues EBANDS = -2164.59698392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35277676 eV
energy without entropy = -383.40221614 energy(sigma->0) = -383.36925655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2865788E-02 (-0.7577938E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1502858 magnetization
Broyden mixing:
rms(total) = 0.19920E-01 rms(broyden)= 0.19855E-01
rms(prec ) = 0.24950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
3.3378 2.5170 1.1765 1.1765 0.9461 0.9461 0.8019 0.8019 0.5439 0.5439
0.3685 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20961.51224102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28582961
PAW double counting = 18966.91123089 -18822.46370463
entropy T*S EENTRO = 0.05048142
eigenvalues EBANDS = -2155.81012999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35564255 eV
energy without entropy = -383.40612397 energy(sigma->0) = -383.37246969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8983202E-02 (-0.8844881E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1494391 magnetization
Broyden mixing:
rms(total) = 0.22877E-01 rms(broyden)= 0.22786E-01
rms(prec ) = 0.27310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
3.8431 2.4665 1.2769 1.2769 1.1990 0.9369 0.9369 0.7454 0.7454 0.5455
0.5455 0.3715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20967.16540895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32323474
PAW double counting = 18957.22483212 -18812.77470370
entropy T*S EENTRO = 0.04952806
eigenvalues EBANDS = -2150.20499920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36462575 eV
energy without entropy = -383.41415381 energy(sigma->0) = -383.38113510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9719852E-02 (-0.7767450E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1491900 magnetization
Broyden mixing:
rms(total) = 0.21297E-01 rms(broyden)= 0.21221E-01
rms(prec ) = 0.23960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
4.3589 2.4143 2.1957 1.2382 1.0180 1.0180 0.8712 0.8712 0.7096 0.7096
0.5557 0.5557 0.3724 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20974.36700473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37121517
PAW double counting = 18946.68177326 -18802.22850814
entropy T*S EENTRO = 0.05022326
eigenvalues EBANDS = -2143.06493561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37434560 eV
energy without entropy = -383.42456887 energy(sigma->0) = -383.39108669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8033583E-02 (-0.2484533E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1495201 magnetization
Broyden mixing:
rms(total) = 0.11995E-01 rms(broyden)= 0.11952E-01
rms(prec ) = 0.13581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
5.0809 2.4756 2.4756 1.2049 1.0558 1.0558 0.9129 0.9129 0.7900 0.7240
0.7240 0.5455 0.5455 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20978.74815970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38681086
PAW double counting = 18944.03053072 -18799.57679396
entropy T*S EENTRO = 0.05053428
eigenvalues EBANDS = -2138.70819255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38237918 eV
energy without entropy = -383.43291347 energy(sigma->0) = -383.39922395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5579635E-02 (-0.1240123E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1492188 magnetization
Broyden mixing:
rms(total) = 0.99196E-02 rms(broyden)= 0.98993E-02
rms(prec ) = 0.11071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
5.6001 2.7685 2.4330 1.2856 1.2856 1.1691 1.0085 1.0085 0.7314 0.7314
0.7180 0.7180 0.5521 0.5521 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20980.92412199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38960978
PAW double counting = 18942.43055940 -18797.97648875
entropy T*S EENTRO = 0.04991297
eigenvalues EBANDS = -2136.54032141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38795882 eV
energy without entropy = -383.43787178 energy(sigma->0) = -383.40459647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5701697E-02 (-0.6625486E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1489749 magnetization
Broyden mixing:
rms(total) = 0.78799E-02 rms(broyden)= 0.78630E-02
rms(prec ) = 0.88105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
6.3693 2.9658 2.3867 1.6065 1.1917 1.1917 0.9163 0.9163 0.9263 0.9263
0.8736 0.6626 0.6626 0.5539 0.5539 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20982.26793627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38667396
PAW double counting = 18945.85376284 -18801.39971627
entropy T*S EENTRO = 0.04963397
eigenvalues EBANDS = -2135.19896992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39366052 eV
energy without entropy = -383.44329448 energy(sigma->0) = -383.41020517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4064170E-02 (-0.2400941E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491516 magnetization
Broyden mixing:
rms(total) = 0.59727E-02 rms(broyden)= 0.59675E-02
rms(prec ) = 0.66063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
6.6702 3.0721 2.3215 1.8594 1.0857 1.0857 1.1513 1.1513 0.9283 0.9283
0.7401 0.7401 0.6735 0.6735 0.5524 0.5524 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.07556935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38125572
PAW double counting = 18948.75928133 -18804.30410186
entropy T*S EENTRO = 0.05000723
eigenvalues EBANDS = -2134.39148893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39772469 eV
energy without entropy = -383.44773191 energy(sigma->0) = -383.41439376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2010649E-02 (-0.1350149E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1493411 magnetization
Broyden mixing:
rms(total) = 0.17946E-02 rms(broyden)= 0.17617E-02
rms(prec ) = 0.21625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
6.9953 3.2784 2.3592 1.9925 1.2226 1.2226 1.1604 1.1604 0.8928 0.8928
0.8116 0.7562 0.7562 0.6765 0.6765 0.5528 0.5528 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.37850575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37858997
PAW double counting = 18950.34614976 -18805.89052253
entropy T*S EENTRO = 0.05007335
eigenvalues EBANDS = -2134.08841130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39973533 eV
energy without entropy = -383.44980868 energy(sigma->0) = -383.41642645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2286555E-02 (-0.1264904E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1493563 magnetization
Broyden mixing:
rms(total) = 0.29334E-02 rms(broyden)= 0.29251E-02
rms(prec ) = 0.32331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
7.0904 3.5334 2.4025 1.8891 1.3631 1.3631 1.1590 1.1590 0.9633 0.9633
0.8918 0.7744 0.7744 0.7550 0.6792 0.6792 0.5528 0.5528 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.62710702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37582503
PAW double counting = 18952.88505009 -18808.42960560
entropy T*S EENTRO = 0.05003871
eigenvalues EBANDS = -2133.83911427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40202189 eV
energy without entropy = -383.45206060 energy(sigma->0) = -383.41870146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1007376E-02 (-0.4028589E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1492995 magnetization
Broyden mixing:
rms(total) = 0.38041E-02 rms(broyden)= 0.38020E-02
rms(prec ) = 0.41727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
7.4253 3.6837 2.2677 2.2677 1.4242 1.4242 1.3530 1.3530 0.9126 0.9126
0.8914 0.8914 0.8319 0.8031 0.8031 0.6733 0.6733 0.5530 0.5530 0.3723
0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.73272463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37462986
PAW double counting = 18953.70095565 -18809.24581246
entropy T*S EENTRO = 0.05006393
eigenvalues EBANDS = -2133.73303278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40302927 eV
energy without entropy = -383.45309320 energy(sigma->0) = -383.41971724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8571157E-03 (-0.4708139E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1491465 magnetization
Broyden mixing:
rms(total) = 0.18796E-02 rms(broyden)= 0.18752E-02
rms(prec ) = 0.20475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
7.9218 4.4831 2.5335 2.5335 1.3069 1.3069 1.2079 1.2079 1.0466 1.0466
1.0916 0.9547 0.9547 0.7876 0.7876 0.7341 0.6733 0.6733 0.5529 0.5529
0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.84676165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37333884
PAW double counting = 18952.82699805 -18808.37178252
entropy T*S EENTRO = 0.04999157
eigenvalues EBANDS = -2133.61856184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40388638 eV
energy without entropy = -383.45387795 energy(sigma->0) = -383.42055024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4440581E-03 (-0.1576163E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1491486 magnetization
Broyden mixing:
rms(total) = 0.14766E-02 rms(broyden)= 0.14761E-02
rms(prec ) = 0.16141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
8.2634 4.6677 2.5783 2.5783 1.4365 1.4365 1.4309 1.4309 1.1596 0.9299
0.9299 1.0137 1.0137 0.3723 0.3723 0.5529 0.5529 0.6735 0.6735 0.8184
0.8184 0.8266 0.7504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.88950031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37220713
PAW double counting = 18953.11448417 -18808.65921577
entropy T*S EENTRO = 0.04999660
eigenvalues EBANDS = -2133.57519343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40433044 eV
energy without entropy = -383.45432704 energy(sigma->0) = -383.42099597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2244419E-03 (-0.1447268E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1491838 magnetization
Broyden mixing:
rms(total) = 0.44981E-03 rms(broyden)= 0.44088E-03
rms(prec ) = 0.50059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
8.2859 4.9473 2.6256 2.6256 1.6681 1.6681 1.2551 1.2551 1.0840 0.9180
0.9180 1.0205 1.0205 0.3723 0.3723 0.5529 0.5529 0.6732 0.6732 0.9189
0.9189 0.7951 0.7951 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.90405569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37176151
PAW double counting = 18952.39887430 -18807.94351626
entropy T*S EENTRO = 0.04997560
eigenvalues EBANDS = -2133.56048550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40455488 eV
energy without entropy = -383.45453048 energy(sigma->0) = -383.42121341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1228864E-03 (-0.5958291E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1491753 magnetization
Broyden mixing:
rms(total) = 0.37376E-03 rms(broyden)= 0.37208E-03
rms(prec ) = 0.41974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
8.3634 5.0899 2.6425 2.6425 1.7621 1.7621 1.3070 1.3070 1.0755 1.0755
1.0322 0.9123 0.9123 0.9461 0.9461 0.3723 0.3723 0.5529 0.5529 0.6736
0.6736 0.9446 0.7830 0.7830 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.91088253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37181996
PAW double counting = 18952.12512074 -18807.66989683
entropy T*S EENTRO = 0.04999757
eigenvalues EBANDS = -2133.55372785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40467777 eV
energy without entropy = -383.45467534 energy(sigma->0) = -383.42134363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4575576E-04 (-0.2792847E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1491360 magnetization
Broyden mixing:
rms(total) = 0.34090E-03 rms(broyden)= 0.34019E-03
rms(prec ) = 0.37494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
8.4006 5.3879 2.7016 2.7016 1.9595 1.9595 1.2223 1.2223 1.2113 1.0653
1.0653 1.1323 1.1323 0.8980 0.8980 0.3723 0.3723 0.5529 0.5529 0.6737
0.6737 0.8192 0.8192 0.8413 0.8413 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.91751676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37188599
PAW double counting = 18952.19595387 -18807.74077396
entropy T*S EENTRO = 0.04999076
eigenvalues EBANDS = -2133.54715459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40472352 eV
energy without entropy = -383.45471428 energy(sigma->0) = -383.42138711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8070670E-04 (-0.1684375E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1491338 magnetization
Broyden mixing:
rms(total) = 0.47543E-03 rms(broyden)= 0.47505E-03
rms(prec ) = 0.51691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
8.6982 5.9515 3.3260 2.5463 2.3706 1.6971 1.6971 1.1769 1.1769 1.1955
1.1955 0.9060 0.9060 0.3723 0.3723 0.5529 0.5529 0.6737 0.6737 1.0322
1.0322 1.0224 0.8235 0.8235 0.8556 0.8556 0.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.91973170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37175769
PAW double counting = 18952.02010906 -18807.56492151
entropy T*S EENTRO = 0.04998198
eigenvalues EBANDS = -2133.54489093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40480423 eV
energy without entropy = -383.45478621 energy(sigma->0) = -383.42146489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4601001E-04 (-0.1719846E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1491479 magnetization
Broyden mixing:
rms(total) = 0.27393E-03 rms(broyden)= 0.27379E-03
rms(prec ) = 0.29743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
8.6392 6.2590 3.6361 2.5751 2.4601 1.8309 1.8309 1.2018 1.2018 1.1641
1.1641 1.0866 1.0866 0.9029 0.9029 0.3723 0.3723 0.5529 0.5529 0.6736
0.6736 1.0692 0.8187 0.8187 0.9057 0.9057 0.8886 0.7113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.92980039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37176827
PAW double counting = 18951.90818414 -18807.45298936
entropy T*S EENTRO = 0.04998664
eigenvalues EBANDS = -2133.53489071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40485024 eV
energy without entropy = -383.45483688 energy(sigma->0) = -383.42151245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1738220E-04 (-0.9254438E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1491628 magnetization
Broyden mixing:
rms(total) = 0.13663E-03 rms(broyden)= 0.13589E-03
rms(prec ) = 0.14542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
8.7126 6.4337 4.0139 2.6435 2.4716 2.0563 2.0563 1.2829 1.2829 1.1437
1.1437 1.1292 1.0813 1.0813 0.9132 0.9132 0.3723 0.3723 0.5529 0.5529
0.6736 0.6736 0.9354 0.9354 0.8104 0.8104 0.8359 0.8359 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.93516615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37177560
PAW double counting = 18951.92318184 -18807.46796749
entropy T*S EENTRO = 0.04998893
eigenvalues EBANDS = -2133.52957153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40486762 eV
energy without entropy = -383.45485656 energy(sigma->0) = -383.42153060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9778068E-05 (-0.4543752E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1491628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.94118558
-Hartree energ DENC = -20983.93985679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37181078
PAW double counting = 18951.99007813 -18807.53487323
entropy T*S EENTRO = 0.04998792
eigenvalues EBANDS = -2133.52491538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40487740 eV
energy without entropy = -383.45486532 energy(sigma->0) = -383.42154004
--------------------------------------------------------------------------------------------------------
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 -57.5789 2 -57.4161 3 -57.9612 4 -57.6559 5 -57.5590
6 -58.0322 7 -93.0595 8 -93.5151 9 -93.0433 10 -92.7862
11 -92.7594 12 -93.1922 13 -93.5880 14 -93.1304 15 -92.8127
16 -92.7797 17 -79.3618 18 -79.7044 19 -80.4255 20 -80.2397
21 -79.5483 22 -79.8224 23 -80.5135 24 -80.3033 25 -71.9728
26 -72.2023 27 -72.2429 28 -71.9273 29 -72.1460 30 -72.3090
31 -41.6943 32 -41.6012 33 -43.4055 34 -41.2130 35 -41.1696
36 -41.2718 37 -41.7578 38 -41.7936 39 -41.7289 40 -44.7472
41 -44.6830 42 -39.7443 43 -39.7249 44 -39.7263 45 -39.7687
46 -39.7059 47 -39.7891 48 -42.9039 49 -42.9203 50 -42.9217
51 -43.0001 52 -41.7820 53 -41.6939 54 -43.5749 55 -41.4102
56 -41.3906 57 -41.5426 58 -41.8260 59 -41.8562 60 -41.8059
61 -44.8349 62 -44.7448 63 -39.9175 64 -39.8298 65 -39.8311
66 -39.8147 67 -39.7341 68 -39.7882 69 -42.8888 70 -42.8915
71 -43.0268 72 -43.0415
E-fermi : -5.1716 XC(G=0): -1.0280 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0741 2.00000
2 -25.0013 2.00000
3 -24.5242 2.00000
4 -24.4442 2.00000
5 -24.1840 2.00000
6 -24.0560 2.00000
7 -23.6736 2.00000
8 -23.5233 2.00000
9 -20.5402 2.00000
10 -20.5057 2.00000
11 -20.3283 2.00000
12 -20.3097 2.00000
13 -19.5473 2.00000
14 -19.5433 2.00000
15 -17.3147 2.00000
16 -17.2224 2.00000
17 -16.8406 2.00000
18 -16.6935 2.00000
19 -16.4391 2.00000
20 -16.2689 2.00000
21 -13.7271 2.00000
22 -13.5893 2.00000
23 -13.3812 2.00000
24 -13.2257 2.00000
25 -12.8126 2.00000
26 -12.7532 2.00000
27 -12.5747 2.00000
28 -12.5070 2.00000
29 -12.2757 2.00000
30 -12.1362 2.00000
31 -11.7142 2.00000
32 -11.6250 2.00000
33 -11.4341 2.00000
34 -11.3533 2.00000
35 -11.2999 2.00000
36 -11.2862 2.00000
37 -10.5677 2.00000
38 -10.5152 2.00000
39 -10.2571 2.00000
40 -10.1708 2.00000
41 -10.0325 2.00000
42 -9.9177 2.00000
43 -9.8665 2.00000
44 -9.7784 2.00000
45 -9.6667 2.00000
46 -9.6526 2.00000
47 -9.5535 2.00000
48 -9.5387 2.00000
49 -9.4438 2.00000
50 -9.3932 2.00000
51 -9.2969 2.00000
52 -9.2214 2.00000
53 -9.1631 2.00000
54 -9.0945 2.00000
55 -9.0699 2.00000
56 -8.9312 2.00000
57 -8.8220 2.00000
58 -8.7046 2.00000
59 -8.6384 2.00000
60 -8.6352 2.00000
61 -8.4777 2.00000
62 -8.4459 2.00000
63 -8.2206 2.00000
64 -8.1718 2.00000
65 -8.1145 2.00000
66 -8.0649 2.00000
67 -7.9236 2.00000
68 -7.9195 2.00000
69 -7.8703 2.00000
70 -7.7835 2.00000
71 -7.5356 2.00000
72 -7.4632 2.00000
73 -7.4440 2.00000
74 -7.3462 2.00000
75 -7.2005 2.00000
76 -7.1170 2.00000
77 -7.0591 2.00000
78 -7.0314 2.00000
79 -6.8872 2.00000
80 -6.8467 2.00000
81 -6.7881 2.00000
82 -6.7235 2.00000
83 -6.7201 2.00000
84 -6.5576 2.00000
85 -6.1104 2.00000
86 -6.0515 2.00000
87 -5.9430 2.00000
88 -5.8848 2.00001
89 -5.3803 2.05815
90 -5.3731 2.05186
91 -5.3357 1.99025
92 -5.3060 1.89973
93 -0.8346 -0.00000
94 -0.7589 -0.00000
95 -0.3753 -0.00000
96 -0.2997 -0.00000
97 -0.1920 -0.00000
98 -0.1085 -0.00000
99 -0.0439 -0.00000
100 -0.0016 -0.00000
101 0.1540 0.00000
102 0.2561 0.00000
103 0.2862 0.00000
104 0.3454 0.00000
105 0.3882 0.00000
106 0.4103 0.00000
107 0.5251 0.00000
108 0.5437 0.00000
109 0.5695 0.00000
110 0.6200 0.00000
111 0.6599 0.00000
112 0.6746 0.00000
113 0.6813 0.00000
114 0.7089 0.00000
115 0.7528 0.00000
116 0.7858 0.00000
117 0.8093 0.00000
118 0.8234 0.00000
119 0.8447 0.00000
120 0.8622 0.00000
121 0.9141 0.00000
122 0.9215 0.00000
123 0.9441 0.00000
124 1.0566 0.00000
125 1.0739 0.00000
126 1.0854 0.00000
127 1.0963 0.00000
128 1.1217 0.00000
129 1.1667 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4971.55240 4136.14397 5519.23196 666.00557 -458.21102 1333.49840
Hartree 6939.75051 6272.50140 7771.70006 566.24732 -386.30333 1282.47299
E(xc) -723.92119 -724.27083 -724.04990 0.27797 -0.29867 -0.02340
Local -13902.37216-12397.91175-15258.59974 -1224.63932 822.72933 -2618.02192
n-local -65.30494 -62.90812 -64.65062 -0.24732 -0.30431 -1.58491
augment 10.93749 10.19912 10.07314 -0.34802 1.46164 -0.03177
Kinetic 2746.72877 2742.67880 2722.96543 -6.97879 21.00126 4.17925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8663750 -10.8046708 -10.5669307 0.3174128 0.0749035 0.4886538
in kB -1.7564092 -1.9234443 -1.8811219 0.0565057 0.0133343 0.0869900
external PRESSURE = -1.8536584 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 0.769E-04 -.623E-04 0.171E-03
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.314E+00 -.303E+01 -.266E+00 0.114E-03 -.510E-04 0.123E-03
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.247E+00 0.251E-04 -.260E-04 0.313E-04
-.132E+03 -.311E+02 -.105E+03 0.129E+03 0.313E+02 0.102E+03 0.270E+01 -.186E+00 0.256E+01 0.725E-04 0.884E-04 0.894E-04
0.646E+02 -.644E+02 -.987E+02 -.617E+02 0.637E+02 0.975E+02 -.277E+01 0.663E+00 0.134E+01 0.501E-04 0.218E-03 0.362E-03
0.520E+02 -.152E+03 -.633E+02 -.497E+02 0.150E+03 0.621E+02 -.221E+01 0.166E+01 0.124E+01 -.505E-04 0.159E-04 0.138E-03
0.851E+02 0.549E+02 -.104E+01 -.872E+02 -.567E+02 -.554E+00 0.216E+01 0.181E+01 0.158E+01 -.740E-04 -.180E-03 0.242E-04
0.118E+03 0.231E+02 -.218E+02 -.118E+03 -.260E+02 0.234E+02 0.156E+00 0.285E+01 -.163E+01 0.420E-04 -.585E-06 0.463E-04
-.207E+02 -.159E+03 0.267E+02 0.223E+02 0.162E+03 -.279E+02 -.166E+01 -.245E+01 0.121E+01 0.288E-03 -.570E-03 0.589E-03
-.419E+02 0.975E+02 0.774E+02 0.435E+02 -.983E+02 -.784E+02 -.154E+01 0.862E+00 0.964E+00 -.139E-02 -.681E-03 0.184E-03
0.194E+02 0.163E+03 -.771E+02 -.196E+02 -.165E+03 0.785E+02 0.204E+00 0.213E+01 -.137E+01 -.480E-03 0.772E-03 0.381E-03
-.400E+02 -.515E+02 -.466E+02 0.383E+02 0.544E+02 0.472E+02 0.178E+01 -.285E+01 -.592E+00 0.168E-04 0.373E-03 -.108E-03
-.433E+02 -.902E+02 -.561E+02 0.412E+02 0.898E+02 0.588E+02 0.207E+01 0.417E+00 -.262E+01 -.421E-04 -.335E-04 -.291E-04
-.212E+03 0.103E+03 0.508E+02 0.214E+03 -.105E+03 -.522E+02 -.194E+01 0.223E+01 0.146E+01 0.507E-03 0.283E-05 -.853E-05
0.508E+02 0.103E+03 0.892E+02 -.526E+02 -.103E+03 -.908E+02 0.179E+01 0.481E+00 0.168E+01 -.485E-03 0.276E-04 -.155E-03
0.717E+02 0.113E+03 -.103E+03 -.731E+02 -.113E+03 0.105E+03 0.145E+01 0.194E+00 -.176E+01 -.620E-05 -.272E-04 0.796E-03
-.842E+02 -.652E+02 0.262E+03 0.120E+03 0.626E+02 -.272E+03 -.360E+02 0.264E+01 0.104E+02 0.249E-04 -.138E-03 0.115E-03
0.782E+02 -.558E+02 -.103E+03 -.851E+02 0.530E+02 0.121E+03 0.690E+01 0.285E+01 -.177E+02 0.580E-03 -.279E-03 0.522E-03
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.169E+01 0.103E-03 -.127E-03 -.340E-04
0.235E+03 -.228E+03 -.518E+02 -.219E+03 0.261E+03 0.432E+02 -.158E+02 -.332E+02 0.861E+01 0.783E-04 -.530E-04 0.143E-03
-.388E+02 0.197E+02 0.295E+03 0.235E+02 -.485E+02 -.314E+03 0.153E+02 0.287E+02 0.185E+02 0.203E-03 0.115E-03 -.333E-03
-.212E+03 0.459E+02 -.839E+02 0.217E+03 -.442E+02 0.987E+02 -.525E+01 -.165E+01 -.148E+02 0.273E-03 0.176E-03 0.669E-04
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.257E+03 0.108E+02 0.327E+02 0.558E+01 0.539E-04 -.257E-04 -.182E-03
-.311E+03 -.172E+03 -.278E+02 0.337E+03 0.158E+03 0.443E+01 -.264E+02 0.139E+02 0.233E+02 -.694E-04 -.330E-04 0.944E-04
-.990E+00 0.504E+02 -.690E+01 0.810E+00 -.520E+02 0.740E+01 0.172E+00 0.157E+01 -.505E+00 -.107E-02 -.349E-03 0.827E-03
0.994E+02 0.414E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.111E+01 0.153E+02 -.314E+01 -.105E-03 -.304E-03 0.458E-04
0.249E+02 -.120E+03 0.745E+02 -.389E+02 0.121E+03 -.795E+02 0.139E+02 -.400E+00 0.487E+01 -.173E-03 -.365E-03 0.317E-03
-.440E+02 0.132E+03 0.158E+00 0.430E+02 -.132E+03 0.185E+00 0.101E+01 0.694E+00 -.435E+00 -.357E-04 0.691E-04 0.457E-03
-.705E+02 0.800E+02 -.212E+03 0.572E+02 -.853E+02 0.218E+03 0.133E+02 0.531E+01 -.584E+01 -.137E-03 -.421E-04 0.471E-03
-.744E+02 0.185E+03 0.101E+03 0.606E+02 -.186E+03 -.107E+03 0.139E+02 0.126E+01 0.600E+01 0.735E-04 -.340E-04 0.356E-04
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.223E-04 -.920E-05 0.530E-04
0.939E+01 -.738E+02 -.428E+02 -.826E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.134E-04 -.185E-04 0.464E-04
0.456E+02 -.463E+02 0.775E+02 -.518E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.395E+01 -.268E-04 -.843E-06 -.217E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.427E-04 0.554E-05 0.327E-04
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.197E+01 0.152E-04 -.369E-05 0.405E-04
0.496E+02 0.583E+02 0.412E+02 -.534E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.351E-04 -.103E-04 0.210E-04
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.655E-05 -.288E-05 -.393E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.695E-05 0.525E-06 0.273E-04
0.312E+01 0.677E+02 0.277E+02 0.137E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.159E-04 -.750E-05 0.323E-06
0.644E+02 -.601E+02 0.933E+02 -.690E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.286E-04 -.302E-04 0.294E-05
0.113E+03 0.241E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.301E-04 -.431E-05 0.215E-04
-.114E+02 -.344E+02 0.490E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.867E+00 0.286E+01 -.799E-04 -.725E-04 0.494E-04
0.898E+01 -.628E+02 -.272E+02 -.904E+01 0.653E+02 0.291E+02 0.611E-01 -.245E+01 -.189E+01 -.474E-04 -.132E-03 0.818E-04
-.107E+02 0.412E+02 -.869E+01 0.122E+02 -.433E+02 0.103E+02 -.149E+01 0.212E+01 -.160E+01 -.192E-03 -.101E-03 0.541E-04
-.539E+01 0.230E+02 0.575E+02 0.552E+01 -.238E+02 -.606E+02 -.141E+00 0.722E+00 0.301E+01 -.157E-03 -.101E-03 -.505E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.483E+00 0.194E+01 0.205E+01 0.125E+01 0.299E-04 0.153E-03 0.119E-03
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.227E-03 0.123E-03 0.727E-05
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.225E+01 0.112E+01 0.436E-03 -.158E-03 0.725E-04
-.180E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 -.241E-03 -.282E-03 -.315E-03
-.390E+02 -.383E+02 0.705E+02 0.440E+02 0.404E+02 -.754E+02 -.495E+01 -.215E+01 0.483E+01 0.159E-03 0.899E-04 -.222E-03
0.480E+01 -.545E+02 -.592E+02 -.376E+01 0.578E+02 0.656E+02 -.118E+01 -.322E+01 -.639E+01 -.604E-04 0.115E-03 0.307E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.913E+02 0.558E+00 -.986E-01 -.523E+01 0.973E-06 0.206E-04 0.510E-04
-.946E+02 0.159E+02 -.782E+01 0.995E+02 -.178E+02 0.697E+01 -.490E+01 0.183E+01 0.844E+00 0.230E-04 0.122E-04 0.649E-05
-.375E+02 -.631E+02 0.751E+02 0.405E+02 0.699E+02 -.780E+02 -.300E+01 -.686E+01 0.289E+01 -.345E-06 -.344E-04 -.298E-04
0.127E+02 -.490E+01 -.829E+02 -.128E+02 0.392E+01 0.882E+02 0.803E-01 0.103E+01 -.528E+01 -.241E-04 0.306E-04 0.108E-03
0.354E+02 0.247E+02 0.207E+01 -.385E+02 -.285E+02 -.438E+01 0.320E+01 0.375E+01 0.237E+01 0.453E-04 0.168E-04 0.127E-03
0.384E+02 -.679E+02 -.112E+02 -.406E+02 0.727E+02 0.104E+02 0.216E+01 -.481E+01 0.817E+00 0.317E-05 0.693E-04 0.799E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.116E-04 -.328E-05 0.226E-04
0.375E+01 -.358E+02 -.736E+02 -.352E+01 0.364E+02 0.789E+02 -.229E+00 -.558E+00 -.533E+01 -.113E-04 0.236E-05 0.638E-04
0.615E+02 -.156E+02 -.412E+00 -.663E+02 0.133E+02 -.694E+00 0.474E+01 0.232E+01 0.111E+01 -.251E-04 0.481E-05 0.285E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.504E+01 -.411E-05 -.412E-04 -.203E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.767E+02 -.335E+00 -.605E+01 -.568E+01 -.571E-05 0.417E-04 0.791E-04
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.728E+00 0.159E+00 0.298E+01 0.837E-04 0.398E-04 -.572E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.737E-04 -.692E-05 0.489E-04
0.365E+02 0.451E+02 0.292E+00 -.392E+02 -.465E+02 0.690E+00 0.263E+01 0.133E+01 -.982E+00 -.138E-03 -.384E-04 0.166E-04
0.600E+01 0.219E+01 0.532E+02 -.653E+01 -.412E+00 -.557E+02 0.542E+00 -.179E+01 0.248E+01 -.615E-04 0.352E-04 -.810E-04
0.351E+02 -.180E+01 -.293E+02 -.374E+02 0.383E+01 0.295E+02 0.232E+01 -.202E+01 -.208E+00 -.481E-04 -.399E-05 0.115E-03
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.404E+00 -.262E-04 -.309E-05 0.817E-04
-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.644E+02 0.574E+02 -.132E+01 -.684E+01 -.168E+01 -.399E-04 -.149E-03 0.223E-04
-.764E+02 0.574E+02 -.452E+02 0.820E+02 -.615E+02 0.466E+02 -.565E+01 0.413E+01 -.149E+01 -.127E-03 0.921E-04 0.108E-04
-.709E+02 0.119E+02 0.650E+02 0.761E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 0.189E-03 0.586E-04 -.158E-03
-.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.691E-04 -.178E-03 0.156E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.585E+02 -.320E+02 0.107E-12 0.199E-12 0.298E-12 -.389E+02 0.585E+02 0.321E+02 -.175E-02 -.200E-02 0.617E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38619 10.54575 4.83655 0.006639 -0.001112 0.002944
7.94527 7.94239 4.10398 -0.007122 -0.002458 0.000577
4.03936 9.12098 3.35570 -0.000529 -0.002142 0.000039
19.42126 12.77157 7.35299 0.043389 0.014046 -0.010575
16.53679 11.62205 7.38320 0.069104 -0.072134 0.129610
17.92160 15.51291 7.35158 0.004929 0.005651 -0.003174
8.00426 9.80615 4.20985 -0.005253 -0.005454 -0.009098
4.98557 10.71516 3.62186 0.001142 -0.003730 -0.002807
10.74814 10.78963 5.35060 -0.030738 0.011396 -0.004558
13.41546 9.49650 5.35627 -0.004012 0.032496 -0.025510
11.17833 8.44823 7.21773 -0.012813 -0.024726 0.011419
18.23994 11.49587 6.63746 0.058826 -0.003649 0.040543
19.34897 14.50393 6.68046 0.008747 0.013387 0.001174
19.14368 8.44194 6.58031 0.023985 -0.021127 0.020113
17.19922 6.41180 5.52483 -0.028118 0.055730 0.023491
17.04111 7.33166 8.44526 0.075532 0.007467 0.133022
8.38238 10.46800 2.74278 -0.000775 -0.011034 -0.006674
9.20315 10.21174 5.27387 0.009663 0.007716 0.007063
5.71989 11.23233 2.20779 -0.004462 0.007538 -0.008719
3.92519 11.93742 4.02559 -0.006871 -0.004503 0.009050
18.16261 11.66066 4.99198 -0.031891 -0.000034 0.019536
18.82613 9.99883 6.99897 -0.002801 0.044039 -0.006548
19.21887 14.28862 5.02346 -0.000371 -0.003894 -0.002159
20.77784 15.33103 6.91545 -0.000994 0.000023 -0.008228
11.78832 9.53128 5.97564 -0.009456 -0.012348 -0.002904
10.30484 9.20389 8.49813 0.004984 -0.000280 0.005786
14.06062 11.09742 5.43717 -0.179061 -0.039536 -0.082104
17.78505 7.39837 6.85425 -0.006892 -0.028234 -0.091335
18.10076 7.70674 9.75231 -0.003077 0.005233 -0.024965
18.24768 5.15929 4.96438 -0.004821 -0.017349 -0.003478
6.03806 9.97334 5.71377 0.000047 0.002451 -0.003943
6.62163 11.56232 5.19927 0.001436 0.001182 -0.004556
7.61656 10.87005 2.28125 0.002486 -0.000635 -0.002836
7.79070 7.48268 5.09156 -0.002929 -0.005908 0.003205
8.89682 7.56174 3.70271 0.001349 -0.003402 -0.000160
7.14195 7.60020 3.43363 0.000601 0.003350 0.001353
3.24386 9.24498 2.60485 0.001199 0.002214 0.000277
3.57324 8.76614 4.28848 -0.000434 0.002005 -0.001058
4.71154 8.32502 3.00130 -0.001550 -0.005091 -0.000763
5.16531 11.69418 1.55922 -0.001804 -0.001028 0.004939
3.07359 11.69083 4.41691 0.003958 -0.006075 0.001571
11.23945 11.18941 4.00260 0.000228 0.000008 -0.000859
10.71407 11.96660 6.26600 0.001045 0.002808 0.005510
14.14406 8.45572 6.14967 0.000870 0.017087 -0.010683
13.48701 9.15167 3.90819 -0.017114 -0.052018 -0.050577
10.23475 7.46465 6.61264 0.001714 0.000622 0.001163
12.36306 7.76277 7.80570 0.001180 0.001994 -0.003575
9.35672 9.53359 8.33364 -0.012399 0.002527 -0.003165
10.78526 9.81178 9.15775 -0.003125 0.004047 0.002535
14.76530 11.39188 4.76586 0.035091 -0.009893 -0.097042
14.23562 11.53877 6.33550 -0.142848 0.036938 -0.015017
19.29581 12.80141 8.44886 0.004265 -0.000563 0.003280
20.44255 12.39575 7.16653 0.030985 0.015435 -0.000206
18.53521 12.50610 4.66319 -0.004427 0.003047 -0.001335
16.53196 11.42003 8.46406 0.062054 0.048830 0.037138
15.88943 10.87348 6.90646 0.121540 -0.041462 0.059597
16.09410 12.61398 7.21090 0.002858 0.051443 0.018816
17.89870 16.52149 6.91042 0.001531 -0.002433 0.001170
17.98308 15.62331 8.44566 0.001383 0.002737 0.000922
16.95957 15.02990 7.12355 -0.002274 0.001297 0.000689
19.46059 15.03618 4.45419 0.002254 0.001158 -0.005147
20.78793 16.03177 7.58479 0.001505 0.004962 0.001603
19.49051 8.34085 5.12933 -0.003369 0.001801 -0.001292
20.31972 8.03479 7.40269 -0.000314 0.004443 -0.004525
15.94466 5.77398 6.01787 0.007966 0.002091 -0.000302
16.95263 7.27076 4.33163 0.004244 -0.005541 0.009603
15.92832 8.31972 8.54477 -0.021513 0.007951 0.000964
16.52833 5.94279 8.62612 -0.005138 -0.005802 -0.009852
18.29775 8.67935 9.97887 -0.013053 -0.045531 -0.016506
18.91194 7.12440 9.95148 -0.039975 0.026393 -0.015235
18.98631 5.38110 4.30170 0.013337 0.003917 -0.019787
18.53420 4.40446 5.58318 0.000254 -0.018331 0.002557
-----------------------------------------------------------------------------------
total drift: -0.028054 -0.011869 0.028988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4048774007 eV
energy without entropy= -383.4548653230 energy(sigma->0) = -383.42154004
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.180
5 0.674 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.986 0.239 1.904
11 0.679 0.982 0.235 1.896
12 0.666 0.962 0.337 1.965
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.212
27 0.966 2.237 0.014 3.216
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 738.802
User time (sec): 667.273
System time (sec): 71.529
Elapsed time (sec): 742.527
Maximum memory used (kb): 1305380.
Average memory used (kb): N/A
Minor page faults: 412615
Major page faults: 0
Voluntary context switches: 13115