./iterations/neb0_image04_iter20_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 02:24:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.496- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.65
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210309650 0.527765920 0.318237450
0.262261840 0.397571510 0.269461610
0.132064430 0.456533690 0.219556150
0.650005600 0.638156090 0.494387400
0.553757790 0.580539210 0.496412420
0.599954230 0.775197060 0.494241380
0.264225090 0.490754440 0.276457020
0.163624460 0.536218200 0.237278300
0.355658060 0.539978380 0.352536830
0.444653850 0.475314160 0.352963360
0.370042170 0.422851530 0.476977360
0.610605380 0.574315740 0.446634330
0.647517230 0.724731240 0.449481910
0.640748970 0.421608970 0.442923490
0.575847920 0.320236530 0.372439710
0.570691230 0.366082980 0.567496660
0.276775160 0.523716320 0.178553410
0.304179830 0.511077480 0.347354390
0.188106230 0.562093580 0.142961830
0.128269530 0.597328710 0.264306950
0.607929320 0.582594790 0.337036630
0.630215670 0.499512070 0.470819840
0.643336410 0.713926910 0.339056100
0.695147910 0.766139470 0.465173680
0.390309280 0.477046560 0.394254240
0.340905580 0.460647290 0.562368390
0.466161010 0.555332420 0.358359220
0.595369020 0.369459900 0.461032400
0.605921610 0.384869590 0.654460360
0.610842580 0.257517420 0.335144570
0.198690770 0.499144960 0.376714050
0.218165880 0.578605060 0.342405250
0.251293940 0.543988390 0.147856790
0.257097410 0.374558020 0.335273180
0.293974760 0.378527490 0.242708150
0.235484950 0.380496460 0.224748890
0.105556960 0.462752690 0.169495290
0.116522530 0.438810320 0.281737560
0.154455900 0.416724090 0.195938220
0.169594780 0.585196570 0.099795220
0.099877530 0.584965400 0.290319860
0.372083900 0.559972560 0.262701620
0.354559960 0.598858780 0.413633470
0.468879790 0.423266100 0.405749010
0.446937750 0.457922030 0.256218460
0.338589170 0.373707010 0.436656040
0.409542110 0.388597940 0.516183300
0.309285690 0.477136880 0.551382460
0.356902770 0.491066950 0.606342350
0.489647270 0.569971940 0.313344850
0.471930370 0.577431430 0.418376390
0.645789800 0.639596870 0.567444950
0.684054090 0.619379830 0.481937850
0.620393810 0.624804090 0.315037060
0.553673310 0.570621530 0.568600320
0.532130260 0.543091370 0.464540660
0.539049390 0.630253610 0.484967450
0.599199790 0.825629240 0.464843350
0.602008640 0.780717030 0.567184170
0.567884530 0.751059920 0.479080250
0.651272160 0.751346820 0.301080660
0.695506110 0.801165780 0.509864540
0.652259160 0.416591750 0.346197390
0.679929880 0.401250930 0.497736780
0.534050900 0.288227230 0.405315700
0.567648780 0.363063810 0.292890400
0.533491750 0.415471750 0.573796020
0.553541920 0.296646130 0.579181060
0.612503300 0.433474670 0.669351770
0.632961130 0.355793760 0.667592840
0.635452630 0.268581090 0.290871520
0.620365290 0.219716480 0.376345600
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)
0.21030965 0.52776592 0.31823745
0.26226184 0.39757151 0.26946161
0.13206443 0.45653369 0.21955615
0.65000560 0.63815609 0.49438740
0.55375779 0.58053921 0.49641242
0.59995423 0.77519706 0.49424138
0.26422509 0.49075444 0.27645702
0.16362446 0.53621820 0.23727830
0.35565806 0.53997838 0.35253683
0.44465385 0.47531416 0.35296336
0.37004217 0.42285153 0.47697736
0.61060538 0.57431574 0.44663433
0.64751723 0.72473124 0.44948191
0.64074897 0.42160897 0.44292349
0.57584792 0.32023653 0.37243971
0.57069123 0.36608298 0.56749666
0.27677516 0.52371632 0.17855341
0.30417983 0.51107748 0.34735439
0.18810623 0.56209358 0.14296183
0.12826953 0.59732871 0.26430695
0.60792932 0.58259479 0.33703663
0.63021567 0.49951207 0.47081984
0.64333641 0.71392691 0.33905610
0.69514791 0.76613947 0.46517368
0.39030928 0.47704656 0.39425424
0.34090558 0.46064729 0.56236839
0.46616101 0.55533242 0.35835922
0.59536902 0.36945990 0.46103240
0.60592161 0.38486959 0.65446036
0.61084258 0.25751742 0.33514457
0.19869077 0.49914496 0.37671405
0.21816588 0.57860506 0.34240525
0.25129394 0.54398839 0.14785679
0.25709741 0.37455802 0.33527318
0.29397476 0.37852749 0.24270815
0.23548495 0.38049646 0.22474889
0.10555696 0.46275269 0.16949529
0.11652253 0.43881032 0.28173756
0.15445590 0.41672409 0.19593822
0.16959478 0.58519657 0.09979522
0.09987753 0.58496540 0.29031986
0.37208390 0.55997256 0.26270162
0.35455996 0.59885878 0.41363347
0.46887979 0.42326610 0.40574901
0.44693775 0.45792203 0.25621846
0.33858917 0.37370701 0.43665604
0.40954211 0.38859794 0.51618330
0.30928569 0.47713688 0.55138246
0.35690277 0.49106695 0.60634235
0.48964727 0.56997194 0.31334485
0.47193037 0.57743143 0.41837639
0.64578980 0.63959687 0.56744495
0.68405409 0.61937983 0.48193785
0.62039381 0.62480409 0.31503706
0.55367331 0.57062153 0.56860032
0.53213026 0.54309137 0.46454066
0.53904939 0.63025361 0.48496745
0.59919979 0.82562924 0.46484335
0.60200864 0.78071703 0.56718417
0.56788453 0.75105992 0.47908025
0.65127216 0.75134682 0.30108066
0.69550611 0.80116578 0.50986454
0.65225916 0.41659175 0.34619739
0.67992988 0.40125093 0.49773678
0.53405090 0.28822723 0.40531570
0.56764878 0.36306381 0.29289040
0.53349175 0.41547175 0.57379602
0.55354192 0.29664613 0.57918106
0.61250330 0.43347467 0.66935177
0.63296113 0.35579376 0.66759284
0.63545263 0.26858109 0.29087152
0.62036529 0.21971648 0.37634560
position of ions in cartesian coordinates (Angst):
6.30928950 10.55531840 4.77356175
7.86785520 7.95143020 4.04192415
3.96193290 9.13067380 3.29334225
19.50016800 12.76312180 7.41581100
16.61273370 11.61078420 7.44618630
17.99862690 15.50394120 7.41362070
7.92675270 9.81508880 4.14685530
4.90873380 10.72436400 3.55917450
10.66974180 10.79956760 5.28805245
13.33961550 9.50628320 5.29445040
11.10126510 8.45703060 7.15466040
18.31816140 11.48631480 6.69951495
19.42551690 14.49462480 6.74222865
19.22246910 8.43217940 6.64385235
17.27543760 6.40473060 5.58659565
17.12073690 7.32165960 8.51244990
8.30325480 10.47432640 2.67830115
9.12539490 10.22154960 5.21031585
5.64318690 11.24187160 2.14442745
3.84808590 11.94657420 3.96460425
18.23787960 11.65189580 5.05554945
18.90647010 9.99024140 7.06229760
19.30009230 14.27853820 5.08584150
20.85443730 15.32278940 6.97760520
11.70927840 9.54093120 5.91381360
10.22716740 9.21294580 8.43552585
13.98483030 11.10664840 5.37538830
17.86107060 7.38919800 6.91548600
18.17764830 7.69739180 9.81690540
18.32527740 5.15034840 5.02716855
5.96072310 9.98289920 5.65071075
6.54497640 11.57210120 5.13607875
7.53881820 10.87976780 2.21785185
7.71292230 7.49116040 5.02909770
8.81924280 7.57054980 3.64062225
7.06454850 7.60992920 3.37123335
3.16670880 9.25505380 2.54242935
3.49567590 8.77620640 4.22606340
4.63367700 8.33448180 2.93907330
5.08784340 11.70393140 1.49692830
2.99632590 11.69930800 4.35479790
11.16251700 11.19945120 3.94052430
10.63679880 11.97717560 6.20450205
14.06639370 8.46532200 6.08623515
13.40813250 9.15844060 3.84327690
10.15767510 7.47414020 6.54984060
12.28626330 7.77195880 7.74274950
9.27857070 9.54273760 8.27073690
10.70708310 9.82133900 9.09513525
14.68941810 11.39943880 4.70017275
14.15791110 11.54862860 6.27564585
19.37369400 12.79193740 8.51167425
20.52162270 12.38759660 7.22906775
18.61181430 12.49608180 4.72555590
16.61019930 11.41243060 8.52900480
15.96390780 10.86182740 6.96810990
16.17148170 12.60507220 7.27451175
17.97599370 16.51258480 6.97265025
18.06025920 15.61434060 8.50776255
17.03653590 15.02119840 7.18620375
19.53816480 15.02693640 4.51620990
20.86518330 16.02331560 7.64796810
19.56777480 8.33183500 5.19296085
20.39789640 8.02501860 7.46605170
16.02152700 5.76454460 6.07973550
17.02946340 7.26127620 4.39335600
16.00475250 8.30943500 8.60694030
16.60625760 5.93292260 8.68771590
18.37509900 8.66949340 10.04027655
18.98883390 7.11587520 10.01389260
19.06357890 5.37162180 4.36307280
18.61095870 4.39432960 5.64518400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1428 (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) : 0.1449556E+04 (-0.4420118E+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 = 14404.28321637
-Hartree energ DENC = -19922.07820730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94688757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01022203
eigenvalues EBANDS = -1102.45558096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.55648990 eV
energy without entropy = 1449.54626787 energy(sigma->0) = 1449.55308256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224255E+04 (-0.1149555E+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 = 14404.28321637
-Hartree energ DENC = -19922.07820730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94688757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05515054
eigenvalues EBANDS = -2326.75517526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.30182411 eV
energy without entropy = 225.24667357 energy(sigma->0) = 225.28344059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876890E+03 (-0.5843737E+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 = 14404.28321637
-Hartree energ DENC = -19922.07820730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94688757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02173791
eigenvalues EBANDS = -2914.41074243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.38715569 eV
energy without entropy = -362.40889360 energy(sigma->0) = -362.39440166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7092072E+02 (-0.7065987E+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 = 14404.28321637
-Hartree energ DENC = -19922.07820730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94688757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922515
eigenvalues EBANDS = -2985.34894663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30787265 eV
energy without entropy = -433.34709781 energy(sigma->0) = -433.32094770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587270E+01 (-0.1584834E+01)
number of electron 184.0000086 magnetization
augmentation part 8.2843805 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -19922.07820730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94688757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948875
eigenvalues EBANDS = -2986.93647999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89514240 eV
energy without entropy = -434.93463116 energy(sigma->0) = -434.90830532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587425E+02 (-0.1475980E+02)
number of electron 184.0000070 magnetization
augmentation part 6.3917342 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20350.43362997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22587423
PAW double counting = 10124.26035070 -9978.76805628
entropy T*S EENTRO = 0.04976336
eigenvalues EBANDS = -2532.88012070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02089669 eV
energy without entropy = -389.07066005 energy(sigma->0) = -389.03748448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448689E+01 (-0.1351689E+01)
number of electron 184.0000068 magnetization
augmentation part 6.0995902 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20493.40167505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42222269
PAW double counting = 15022.51524512 -14877.74556854
entropy T*S EENTRO = 0.02965060
eigenvalues EBANDS = -2393.91700486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57220808 eV
energy without entropy = -385.60185867 energy(sigma->0) = -385.58209161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459195E+01 (-0.2268657E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1955247 magnetization
Broyden mixing:
rms(total) = 0.43567E+00 rms(broyden)= 0.43560E+00
rms(prec ) = 0.45500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2676 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20566.68482753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38775005
PAW double counting = 17235.49379759 -17090.93394474
entropy T*S EENTRO = 0.03667809
eigenvalues EBANDS = -2322.93738851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11301308 eV
energy without entropy = -384.14969116 energy(sigma->0) = -384.12523911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5405655E+00 (-0.1662736E+00)
number of electron 184.0000068 magnetization
augmentation part 6.1687032 magnetization
Broyden mixing:
rms(total) = 0.13112E+00 rms(broyden)= 0.13098E+00
rms(prec ) = 0.14942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.2896 1.1041 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20649.11460839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55470933
PAW double counting = 18922.91237652 -18778.65893200
entropy T*S EENTRO = 0.01900302
eigenvalues EBANDS = -2243.80991806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57244760 eV
energy without entropy = -383.59145063 energy(sigma->0) = -383.57878194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7981801E-01 (-0.1757381E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1596640 magnetization
Broyden mixing:
rms(total) = 0.91870E-01 rms(broyden)= 0.91807E-01
rms(prec ) = 0.10843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
2.2942 1.1684 0.9824 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20666.50626136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01029311
PAW double counting = 18990.87613804 -18846.59470489
entropy T*S EENTRO = 0.03667209
eigenvalues EBANDS = -2226.83968855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49262959 eV
energy without entropy = -383.52930168 energy(sigma->0) = -383.50485362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3374980E-01 (-0.9176371E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1568816 magnetization
Broyden mixing:
rms(total) = 0.64290E-01 rms(broyden)= 0.64195E-01
rms(prec ) = 0.80202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.1414 1.6874 1.0619 1.0619 0.7670 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20679.89977892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27498904
PAW double counting = 19010.41699186 -18866.09305399
entropy T*S EENTRO = 0.04533096
eigenvalues EBANDS = -2213.72828072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45887979 eV
energy without entropy = -383.50421076 energy(sigma->0) = -383.47399012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1556275E-01 (-0.4336275E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1558779 magnetization
Broyden mixing:
rms(total) = 0.66135E-01 rms(broyden)= 0.65970E-01
rms(prec ) = 0.79870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.1518 1.7912 1.0297 1.0297 0.9258 0.9258 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20695.57300967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52770979
PAW double counting = 18988.10128689 -18843.72519601
entropy T*S EENTRO = 0.04788182
eigenvalues EBANDS = -2198.34691182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44331704 eV
energy without entropy = -383.49119886 energy(sigma->0) = -383.45927765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1435090E-01 (-0.1357441E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1523299 magnetization
Broyden mixing:
rms(total) = 0.37156E-01 rms(broyden)= 0.37061E-01
rms(prec ) = 0.50350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.3278 2.3278 1.1366 1.1366 0.9400 0.7782 0.7782 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20703.61289361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68363701
PAW double counting = 18994.10357106 -18849.71586140
entropy T*S EENTRO = 0.04832008
eigenvalues EBANDS = -2190.46066124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42896614 eV
energy without entropy = -383.47728622 energy(sigma->0) = -383.44507283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4934133E-02 (-0.1359015E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1524774 magnetization
Broyden mixing:
rms(total) = 0.61726E-01 rms(broyden)= 0.61528E-01
rms(prec ) = 0.70392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.5559 2.5559 0.9842 0.9842 1.0868 1.0868 0.8654 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20721.12395129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94223446
PAW double counting = 18973.35875573 -18828.93022984
entropy T*S EENTRO = 0.05314362
eigenvalues EBANDS = -2173.24890667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42403201 eV
energy without entropy = -383.47717563 energy(sigma->0) = -383.44174655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4246144E-02 (-0.2763559E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1494930 magnetization
Broyden mixing:
rms(total) = 0.22210E-01 rms(broyden)= 0.21896E-01
rms(prec ) = 0.29583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
3.0798 2.5766 0.9860 0.9860 1.1151 1.1151 0.9614 0.7376 0.3879 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20729.43771047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05415858
PAW double counting = 18959.44726574 -18815.00548159
entropy T*S EENTRO = 0.05029796
eigenvalues EBANDS = -2165.05323805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41978586 eV
energy without entropy = -383.47008382 energy(sigma->0) = -383.43655185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4687695E-02 (-0.4618982E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1491616 magnetization
Broyden mixing:
rms(total) = 0.15194E-01 rms(broyden)= 0.15172E-01
rms(prec ) = 0.20742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
3.2210 2.5578 1.2343 1.2343 0.9334 0.9334 1.0277 1.0277 0.7511 0.4029
0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20738.95963974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16210748
PAW double counting = 18943.63893040 -18799.18397349
entropy T*S EENTRO = 0.04998287
eigenvalues EBANDS = -2155.65680305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42447356 eV
energy without entropy = -383.47445643 energy(sigma->0) = -383.44113452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8743802E-02 (-0.4874984E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1483367 magnetization
Broyden mixing:
rms(total) = 0.15170E-01 rms(broyden)= 0.15127E-01
rms(prec ) = 0.19383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
3.8774 2.4498 1.5267 1.2735 0.9643 0.9643 1.0232 1.0232 0.7429 0.7429
0.4157 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20744.59678066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20402188
PAW double counting = 18937.38004199 -18792.92392070
entropy T*S EENTRO = 0.05046884
eigenvalues EBANDS = -2150.07197068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43321736 eV
energy without entropy = -383.48368620 energy(sigma->0) = -383.45004031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8536080E-02 (-0.2517265E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1483263 magnetization
Broyden mixing:
rms(total) = 0.67624E-02 rms(broyden)= 0.67257E-02
rms(prec ) = 0.96199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
4.3005 2.5473 1.9533 0.9641 0.9641 1.1792 1.0201 1.0201 1.0081 0.7671
0.7671 0.4164 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20751.75418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25541345
PAW double counting = 18930.16573827 -18785.70594083
entropy T*S EENTRO = 0.04999795
eigenvalues EBANDS = -2142.97769551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44175344 eV
energy without entropy = -383.49175139 energy(sigma->0) = -383.45841942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9400998E-02 (-0.1600786E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1482997 magnetization
Broyden mixing:
rms(total) = 0.50721E-02 rms(broyden)= 0.50613E-02
rms(prec ) = 0.68469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
5.4811 2.6399 2.3090 1.3469 1.2427 1.2427 0.9842 0.9842 0.9673 0.7546
0.7546 0.7206 0.4169 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20756.09352860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26645000
PAW double counting = 18924.97522463 -18780.51413971
entropy T*S EENTRO = 0.04991769
eigenvalues EBANDS = -2138.66000042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45115444 eV
energy without entropy = -383.50107213 energy(sigma->0) = -383.46779367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8015412E-02 (-0.1247422E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1482487 magnetization
Broyden mixing:
rms(total) = 0.73470E-02 rms(broyden)= 0.73282E-02
rms(prec ) = 0.84879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
6.0500 2.7058 2.3173 1.3583 1.3583 0.9704 0.9704 1.1561 0.6882 0.6882
0.8482 0.8482 0.6883 0.4182 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20759.21070650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27266986
PAW double counting = 18926.50991815 -18782.04759443
entropy T*S EENTRO = 0.05053851
eigenvalues EBANDS = -2135.55891740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45916985 eV
energy without entropy = -383.50970836 energy(sigma->0) = -383.47601602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2018987E-02 (-0.6581165E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1480214 magnetization
Broyden mixing:
rms(total) = 0.36135E-02 rms(broyden)= 0.35850E-02
rms(prec ) = 0.43763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
6.2419 2.9593 2.4379 1.4440 1.4440 1.1549 0.9755 0.9755 0.9499 0.9499
0.7719 0.7719 0.7580 0.3397 0.4251 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20760.09186784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27590375
PAW double counting = 18926.44062506 -18781.97776804
entropy T*S EENTRO = 0.05000704
eigenvalues EBANDS = -2134.68301077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46118884 eV
energy without entropy = -383.51119588 energy(sigma->0) = -383.47785785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4205483E-02 (-0.2339524E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1478959 magnetization
Broyden mixing:
rms(total) = 0.24758E-02 rms(broyden)= 0.24745E-02
rms(prec ) = 0.29809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
6.8201 3.1999 2.4071 1.5448 1.5448 1.3349 0.9838 0.9838 1.0641 1.0641
0.7800 0.7800 0.7112 0.7112 0.3397 0.4201 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20760.61889945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27167997
PAW double counting = 18931.67538102 -18787.21330207
entropy T*S EENTRO = 0.05010702
eigenvalues EBANDS = -2134.15528279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46539432 eV
energy without entropy = -383.51550134 energy(sigma->0) = -383.48209666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2650863E-02 (-0.1655949E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1479588 magnetization
Broyden mixing:
rms(total) = 0.22885E-02 rms(broyden)= 0.22795E-02
rms(prec ) = 0.26803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
7.1099 3.3866 2.1968 2.1968 1.3440 1.3440 1.1006 1.1006 0.9635 0.9635
0.8275 0.8275 0.7541 0.7541 0.7362 0.3398 0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.00882525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26692806
PAW double counting = 18933.49854027 -18789.03588708
entropy T*S EENTRO = 0.05021165
eigenvalues EBANDS = -2133.76393480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46804518 eV
energy without entropy = -383.51825684 energy(sigma->0) = -383.48478240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1826840E-02 (-0.7028423E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1478969 magnetization
Broyden mixing:
rms(total) = 0.94005E-03 rms(broyden)= 0.93742E-03
rms(prec ) = 0.12026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
7.6035 3.9623 2.4238 2.4238 1.3265 1.3265 1.1159 1.1159 0.9732 0.9732
1.0717 1.0717 0.7830 0.7830 0.7058 0.7058 0.3398 0.4198 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.15258984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26296717
PAW double counting = 18934.23880087 -18789.77586083
entropy T*S EENTRO = 0.05014571
eigenvalues EBANDS = -2133.61825708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46987203 eV
energy without entropy = -383.52001774 energy(sigma->0) = -383.48658726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1275905E-02 (-0.7008353E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1478091 magnetization
Broyden mixing:
rms(total) = 0.10934E-02 rms(broyden)= 0.10905E-02
rms(prec ) = 0.12481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
7.8397 4.3500 2.4847 2.4847 1.4480 1.4480 1.0566 1.0566 0.9541 0.9541
1.0593 0.9231 0.9231 0.7933 0.7933 0.7577 0.7577 0.3398 0.4198 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.28370701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26065724
PAW double counting = 18934.44750393 -18789.98463053
entropy T*S EENTRO = 0.05012458
eigenvalues EBANDS = -2133.48601811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47114793 eV
energy without entropy = -383.52127251 energy(sigma->0) = -383.48785612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4344475E-03 (-0.1033470E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1478156 magnetization
Broyden mixing:
rms(total) = 0.44587E-03 rms(broyden)= 0.44417E-03
rms(prec ) = 0.56117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
8.2459 4.7150 2.6307 2.6307 1.6023 1.6023 1.1724 1.1724 1.1198 1.0896
1.0896 0.9831 0.9831 0.7945 0.7945 0.8241 0.7449 0.7449 0.3398 0.4198
0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.31348396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25952352
PAW double counting = 18934.32146116 -18789.85864435
entropy T*S EENTRO = 0.05015279
eigenvalues EBANDS = -2133.45551351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47158238 eV
energy without entropy = -383.52173517 energy(sigma->0) = -383.48829998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3929360E-03 (-0.2078167E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1478768 magnetization
Broyden mixing:
rms(total) = 0.45341E-03 rms(broyden)= 0.45211E-03
rms(prec ) = 0.51218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
8.2460 5.1588 2.6753 2.5644 1.7486 1.7486 1.4412 1.0711 1.0711 0.9745
0.9745 1.0459 1.0459 0.8693 0.8693 0.7993 0.7993 0.7413 0.7413 0.3398
0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.36670225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25917080
PAW double counting = 18933.61605951 -18789.15314355
entropy T*S EENTRO = 0.05013466
eigenvalues EBANDS = -2133.40241645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47197531 eV
energy without entropy = -383.52210998 energy(sigma->0) = -383.48868687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1361180E-03 (-0.2887887E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1478579 magnetization
Broyden mixing:
rms(total) = 0.31093E-03 rms(broyden)= 0.31083E-03
rms(prec ) = 0.35648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
8.4867 5.4836 3.0336 2.6139 1.9607 1.1591 1.1591 1.4603 1.4603 1.4235
0.9829 0.9829 1.0341 1.0341 0.7989 0.7989 0.8786 0.8786 0.7540 0.7540
0.3398 0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.38204790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25956764
PAW double counting = 18933.54539891 -18789.08268713
entropy T*S EENTRO = 0.05014610
eigenvalues EBANDS = -2133.38741102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47211143 eV
energy without entropy = -383.52225753 energy(sigma->0) = -383.48882680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1018507E-03 (-0.5607779E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1478258 magnetization
Broyden mixing:
rms(total) = 0.22729E-03 rms(broyden)= 0.22662E-03
rms(prec ) = 0.25269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6612
8.4921 5.8403 3.2472 2.5326 2.1933 1.4487 1.4487 1.1197 1.1197 1.0576
1.0576 0.9617 0.9617 1.1141 1.0193 0.9567 0.9567 0.7936 0.7936 0.7451
0.7451 0.3398 0.4198 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.40082099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25960675
PAW double counting = 18933.17193786 -18788.70925745
entropy T*S EENTRO = 0.05014370
eigenvalues EBANDS = -2133.36874512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47221328 eV
energy without entropy = -383.52235698 energy(sigma->0) = -383.48892785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3099597E-04 (-0.1268155E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1478239 magnetization
Broyden mixing:
rms(total) = 0.22694E-03 rms(broyden)= 0.22688E-03
rms(prec ) = 0.24791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
8.6218 5.9597 3.4437 2.5228 2.3972 1.4970 1.4970 1.0812 1.0812 1.1810
1.1810 0.9844 0.9844 1.1453 1.0535 1.0535 0.7980 0.7980 0.8568 0.8568
0.7515 0.7515 0.3398 0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.40509295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25958566
PAW double counting = 18933.21267387 -18788.74996646
entropy T*S EENTRO = 0.05014211
eigenvalues EBANDS = -2133.36450848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47224428 eV
energy without entropy = -383.52238639 energy(sigma->0) = -383.48895832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2440796E-04 (-0.8217217E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1478312 magnetization
Broyden mixing:
rms(total) = 0.10565E-03 rms(broyden)= 0.10553E-03
rms(prec ) = 0.12092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
8.7613 6.3280 3.9229 2.4723 2.4723 1.8703 1.6564 1.6564 1.1371 1.1371
1.1216 1.1216 0.9806 0.9806 1.0649 1.0649 0.7969 0.7969 0.9236 0.9236
0.9106 0.7515 0.7515 0.3398 0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.40992324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25955438
PAW double counting = 18933.24541115 -18788.78268197
entropy T*S EENTRO = 0.05014244
eigenvalues EBANDS = -2133.35969341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47226869 eV
energy without entropy = -383.52241112 energy(sigma->0) = -383.48898283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2639679E-04 (-0.1525371E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1478511 magnetization
Broyden mixing:
rms(total) = 0.16109E-03 rms(broyden)= 0.16069E-03
rms(prec ) = 0.17176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
8.8081 6.6448 4.2540 2.7431 2.5913 2.0234 1.1401 1.1401 1.4565 1.4565
1.1717 1.1717 1.2246 0.9817 0.9817 1.0310 1.0310 1.0558 0.7982 0.7982
0.8468 0.8468 0.7539 0.7539 0.3398 0.4198 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.41421378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25941271
PAW double counting = 18933.34441277 -18788.88162743
entropy T*S EENTRO = 0.05013891
eigenvalues EBANDS = -2133.35534023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47229508 eV
energy without entropy = -383.52243399 energy(sigma->0) = -383.48900805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6695729E-05 (-0.3995160E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1478511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.28321637
-Hartree energ DENC = -20761.41810325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25949276
PAW double counting = 18933.38531319 -18788.92254699
entropy T*S EENTRO = 0.05013775
eigenvalues EBANDS = -2133.35151721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47230178 eV
energy without entropy = -383.52243953 energy(sigma->0) = -383.48901436
--------------------------------------------------------------------------------------------------------
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 -57.5819 2 -57.4182 3 -57.9642 4 -57.6529 5 -57.5670
6 -58.0309 7 -93.0619 8 -93.5189 9 -93.0465 10 -92.7875
11 -92.7655 12 -93.1855 13 -93.5823 14 -93.1370 15 -92.8204
16 -92.7870 17 -79.3643 18 -79.7111 19 -80.4266 20 -80.2395
21 -79.5409 22 -79.8189 23 -80.5140 24 -80.2912 25 -71.9754
26 -72.2178 27 -72.2376 28 -71.9349 29 -72.1497 30 -72.3266
31 -41.6974 32 -41.6031 33 -43.4090 34 -41.2158 35 -41.1722
36 -41.2743 37 -41.7621 38 -41.7988 39 -41.7328 40 -44.7512
41 -44.6856 42 -39.7469 43 -39.7217 44 -39.7206 45 -39.7550
46 -39.7142 47 -39.7980 48 -42.9118 49 -42.9313 50 -42.8912
51 -42.9576 52 -41.7767 53 -41.6895 54 -43.5725 55 -41.3890
56 -41.3443 57 -41.4975 58 -41.8249 59 -41.8545 60 -41.8054
61 -44.8354 62 -44.7272 63 -39.9232 64 -39.8458 65 -39.8335
66 -39.8321 67 -39.7315 68 -39.7962 69 -42.9075 70 -42.9096
71 -43.0325 72 -43.0528
E-fermi : -5.1799 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -25.0011 2.00000
3 -24.5125 2.00000
4 -24.4451 2.00000
5 -24.1793 2.00000
6 -24.0613 2.00000
7 -23.6691 2.00000
8 -23.5292 2.00000
9 -20.5157 2.00000
10 -20.5132 2.00000
11 -20.3273 2.00000
12 -20.3203 2.00000
13 -19.5445 2.00000
14 -19.5385 2.00000
15 -17.3084 2.00000
16 -17.2265 2.00000
17 -16.8229 2.00000
18 -16.6973 2.00000
19 -16.4174 2.00000
20 -16.2721 2.00000
21 -13.7220 2.00000
22 -13.5901 2.00000
23 -13.3773 2.00000
24 -13.2278 2.00000
25 -12.8071 2.00000
26 -12.7590 2.00000
27 -12.5675 2.00000
28 -12.5073 2.00000
29 -12.2736 2.00000
30 -12.1346 2.00000
31 -11.7162 2.00000
32 -11.6204 2.00000
33 -11.4433 2.00000
34 -11.3432 2.00000
35 -11.3055 2.00000
36 -11.2925 2.00000
37 -10.5662 2.00000
38 -10.5159 2.00000
39 -10.2533 2.00000
40 -10.1733 2.00000
41 -10.0223 2.00000
42 -9.9210 2.00000
43 -9.8623 2.00000
44 -9.7821 2.00000
45 -9.6616 2.00000
46 -9.6441 2.00000
47 -9.5509 2.00000
48 -9.5140 2.00000
49 -9.4473 2.00000
50 -9.3875 2.00000
51 -9.2911 2.00000
52 -9.2035 2.00000
53 -9.1586 2.00000
54 -9.0966 2.00000
55 -9.0754 2.00000
56 -8.9353 2.00000
57 -8.8156 2.00000
58 -8.7104 2.00000
59 -8.6380 2.00000
60 -8.6371 2.00000
61 -8.4791 2.00000
62 -8.4444 2.00000
63 -8.2240 2.00000
64 -8.1818 2.00000
65 -8.1079 2.00000
66 -8.0678 2.00000
67 -7.9230 2.00000
68 -7.9207 2.00000
69 -7.8672 2.00000
70 -7.7848 2.00000
71 -7.5309 2.00000
72 -7.4672 2.00000
73 -7.4398 2.00000
74 -7.3481 2.00000
75 -7.2021 2.00000
76 -7.1138 2.00000
77 -7.0649 2.00000
78 -7.0329 2.00000
79 -6.8855 2.00000
80 -6.8501 2.00000
81 -6.7845 2.00000
82 -6.7265 2.00000
83 -6.7171 2.00000
84 -6.5613 2.00000
85 -6.1030 2.00000
86 -6.0530 2.00000
87 -5.9467 2.00000
88 -5.8880 2.00001
89 -5.3885 2.05806
90 -5.3880 2.05766
91 -5.3404 1.98115
92 -5.3153 1.90313
93 -0.8343 -0.00000
94 -0.7611 -0.00000
95 -0.3739 -0.00000
96 -0.3132 -0.00000
97 -0.1973 -0.00000
98 -0.1087 -0.00000
99 -0.0454 -0.00000
100 -0.0157 -0.00000
101 0.1505 0.00000
102 0.2516 0.00000
103 0.2858 0.00000
104 0.3412 0.00000
105 0.3849 0.00000
106 0.4074 0.00000
107 0.5218 0.00000
108 0.5347 0.00000
109 0.5591 0.00000
110 0.6142 0.00000
111 0.6493 0.00000
112 0.6686 0.00000
113 0.6788 0.00000
114 0.7049 0.00000
115 0.7526 0.00000
116 0.7806 0.00000
117 0.8059 0.00000
118 0.8210 0.00000
119 0.8390 0.00000
120 0.8568 0.00000
121 0.9112 0.00000
122 0.9223 0.00000
123 0.9356 0.00000
124 1.0511 0.00000
125 1.0658 0.00000
126 1.0844 0.00000
127 1.0954 0.00000
128 1.1189 0.00000
129 1.1617 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -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 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 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
7.249 -3.071 0.102 0.202 -0.037 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 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 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4994.59320 3985.12121 5424.55599 644.46158 -456.79673 1349.44930
Hartree 6972.26801 6118.84923 7670.30593 545.77265 -384.30655 1299.94574
E(xc) -723.85206 -724.15464 -723.95138 0.27293 -0.29708 -0.06581
Local -13958.23916-12093.07329-15062.38713 -1182.61815 819.36931 -2651.36773
n-local -65.35696 -62.88910 -64.57346 -0.10305 -0.28224 -1.31093
augment 10.94842 10.19947 10.07200 -0.35170 1.46704 -0.05142
Kinetic 2746.33794 2742.22418 2722.17778 -7.12405 20.81605 3.81683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5378791 -10.9601952 -11.0375197 0.3102099 -0.0301966 0.4159976
in kB -1.8759501 -1.9511307 -1.9648960 0.0552235 -0.0053756 0.0740558
external PRESSURE = -1.9306589 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.451E-04 -.327E-04 0.226E-04
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.274E+02 -.316E+00 -.303E+01 -.269E+00 0.744E-05 -.350E-04 -.215E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.245E+00 -.170E-05 0.354E-04 0.984E-05
-.130E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.266E+01 -.207E+00 0.256E+01 0.167E-04 -.147E-04 0.327E-04
0.717E+02 -.607E+02 -.953E+02 -.688E+02 0.601E+02 0.941E+02 -.285E+01 0.587E+00 0.125E+01 0.855E-04 -.232E-04 0.132E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 0.186E-04 -.455E-04 0.966E-04
0.833E+02 0.548E+02 -.124E+01 -.855E+02 -.566E+02 -.341E+00 0.216E+01 0.180E+01 0.157E+01 -.144E-03 -.792E-04 -.168E-03
0.116E+03 0.230E+02 -.216E+02 -.116E+03 -.259E+02 0.232E+02 0.145E+00 0.289E+01 -.166E+01 -.114E-04 -.200E-04 0.174E-04
-.236E+02 -.160E+03 0.265E+02 0.252E+02 0.162E+03 -.277E+02 -.165E+01 -.240E+01 0.122E+01 0.166E-03 -.995E-05 0.936E-04
-.470E+02 0.966E+02 0.763E+02 0.486E+02 -.975E+02 -.773E+02 -.168E+01 0.861E+00 0.871E+00 -.203E-03 -.262E-03 0.184E-04
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-.359E+02 -.503E+02 -.467E+02 0.342E+02 0.531E+02 0.473E+02 0.177E+01 -.283E+01 -.508E+00 -.331E-04 0.123E-03 -.241E-03
-.414E+02 -.894E+02 -.563E+02 0.394E+02 0.890E+02 0.589E+02 0.207E+01 0.441E+00 -.260E+01 -.434E-05 -.317E-04 -.134E-04
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0.530E+02 0.101E+03 0.884E+02 -.549E+02 -.101E+03 -.900E+02 0.181E+01 0.370E+00 0.162E+01 -.208E-03 0.279E-03 0.178E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.210E+00 -.193E+01 0.369E-03 0.792E-04 0.558E-03
-.865E+02 -.645E+02 0.261E+03 0.122E+03 0.617E+02 -.272E+03 -.359E+02 0.284E+01 0.105E+02 -.699E-05 -.785E-04 -.562E-04
0.750E+02 -.560E+02 -.103E+03 -.819E+02 0.532E+02 0.121E+03 0.690E+01 0.286E+01 -.176E+02 0.826E-04 -.536E-04 -.432E-04
0.640E+02 -.111E+03 0.243E+03 -.302E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.167E+01 0.311E-04 -.112E-03 -.145E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.853E+01 0.501E-05 -.937E-04 0.122E-03
-.331E+02 0.213E+02 0.293E+03 0.176E+02 -.500E+02 -.312E+03 0.155E+02 0.287E+02 0.185E+02 0.760E-05 -.243E-03 -.292E-03
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-.309E+03 -.172E+03 -.279E+02 0.335E+03 0.158E+03 0.460E+01 -.263E+02 0.139E+02 0.234E+02 -.324E-04 -.124E-03 0.480E-04
-.583E+01 0.498E+02 -.657E+01 0.572E+01 -.513E+02 0.701E+01 0.163E+00 0.156E+01 -.466E+00 -.276E-03 -.168E-03 0.105E-03
0.971E+02 0.413E+02 -.203E+03 -.960E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.312E+01 0.287E-05 -.174E-04 0.874E-04
0.137E+02 -.121E+03 0.708E+02 -.277E+02 0.122E+03 -.758E+02 0.140E+02 -.481E+00 0.500E+01 0.306E-03 -.224E-04 0.146E-03
-.396E+02 0.129E+03 -.672E-01 0.385E+02 -.130E+03 0.494E+00 0.111E+01 0.647E+00 -.446E+00 0.114E-03 0.510E-04 0.545E-03
-.677E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 -.158E-03 -.819E-04 0.206E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 0.107E-03 0.211E-03 0.210E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.141E-04 -.381E-05 0.234E-04
0.900E+01 -.737E+02 -.428E+02 -.787E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.119E-04 -.729E-06 0.172E-04
0.452E+02 -.466E+02 0.774E+02 -.513E+02 0.500E+02 -.813E+02 0.613E+01 -.338E+01 0.394E+01 0.201E-04 -.224E-04 0.161E-05
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.458E-05 -.171E-04 0.130E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.154E-04 -.210E-04 -.708E-05
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.212E-05 -.123E-04 -.118E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.523E-05 0.387E-05 0.170E-05
0.565E+02 0.405E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.138E-06 0.112E-04 0.108E-04
0.283E+01 0.677E+02 0.277E+02 0.432E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.341E-05 0.866E-05 -.130E-05
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.126E-04 -.231E-04 0.279E-06
0.113E+03 0.313E+00 -.449E+02 -.120E+03 -.219E+01 0.483E+02 0.737E+01 0.187E+01 -.336E+01 0.103E-04 -.768E-05 0.195E-04
-.121E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.868E+00 0.286E+01 -.122E-04 -.331E-05 -.137E-04
0.829E+01 -.627E+02 -.271E+02 -.835E+01 0.652E+02 0.290E+02 0.574E-01 -.244E+01 -.189E+01 -.626E-05 -.334E-05 0.275E-04
-.124E+02 0.411E+02 -.861E+01 0.139E+02 -.433E+02 0.102E+02 -.149E+01 0.213E+01 -.160E+01 0.351E-05 -.609E-04 0.320E-04
-.635E+01 0.229E+02 0.568E+02 0.646E+01 -.237E+02 -.598E+02 -.133E+00 0.724E+00 0.299E+01 -.174E-04 -.447E-04 -.491E-04
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.385E+00 0.194E+01 0.205E+01 0.125E+01 0.332E-05 -.247E-05 0.873E-05
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.154E-04 0.188E-05 0.104E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 0.808E-04 -.278E-04 0.342E-04
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 -.442E-04 -.506E-04 -.470E-04
-.409E+02 -.381E+02 0.692E+02 0.458E+02 0.402E+02 -.740E+02 -.490E+01 -.211E+01 0.481E+01 0.121E-03 0.473E-04 -.100E-03
0.170E+01 -.543E+02 -.593E+02 -.615E+00 0.575E+02 0.656E+02 -.115E+01 -.319E+01 -.634E+01 0.314E-04 0.623E-04 0.144E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.564E+00 -.930E-01 -.523E+01 -.600E-05 -.406E-05 0.410E-04
-.941E+02 0.161E+02 -.779E+01 0.990E+02 -.179E+02 0.695E+01 -.490E+01 0.182E+01 0.846E+00 0.149E-04 -.138E-04 -.286E-05
-.370E+02 -.627E+02 0.749E+02 0.400E+02 0.696E+02 -.778E+02 -.301E+01 -.686E+01 0.290E+01 -.547E-04 -.159E-03 0.215E-04
0.137E+02 -.457E+01 -.820E+02 -.137E+02 0.360E+01 0.873E+02 0.665E-01 0.999E+00 -.527E+01 0.976E-05 -.184E-04 0.685E-04
0.387E+02 0.249E+02 0.380E+01 -.419E+02 -.287E+02 -.611E+01 0.319E+01 0.372E+01 0.235E+01 0.221E-04 -.269E-04 0.298E-04
0.395E+02 -.663E+02 -.106E+02 -.417E+02 0.711E+02 0.982E+01 0.216E+01 -.479E+01 0.813E+00 0.229E-05 0.252E-04 0.276E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.220E-05 -.474E-04 0.298E-04
0.400E+01 -.356E+02 -.735E+02 -.376E+01 0.362E+02 0.789E+02 -.229E+00 -.558E+00 -.532E+01 -.437E-06 -.157E-04 0.159E-04
0.618E+02 -.152E+02 -.421E+00 -.666E+02 0.128E+02 -.684E+00 0.474E+01 0.232E+01 0.110E+01 0.224E-04 -.248E-05 0.246E-04
-.356E+02 -.891E+02 0.869E+02 0.376E+02 0.954E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.347E-05 -.510E-04 -.829E-05
-.374E+02 -.902E+02 -.711E+02 0.378E+02 0.962E+02 0.767E+02 -.340E+00 -.603E+01 -.568E+01 -.888E-05 -.308E-04 0.141E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.299E+01 0.228E-04 0.120E-04 0.622E-05
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.195E-04 -.210E-04 0.450E-04
0.369E+02 0.444E+02 0.978E-02 -.395E+02 -.457E+02 0.967E+00 0.262E+01 0.134E+01 -.982E+00 -.343E-04 0.174E-04 0.395E-04
0.651E+01 0.174E+01 0.527E+02 -.705E+01 0.522E-01 -.552E+02 0.542E+00 -.179E+01 0.249E+01 -.838E-05 0.379E-04 0.759E-05
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.430E+01 0.286E+02 0.231E+01 -.201E+01 -.196E+00 0.817E-04 -.303E-04 0.632E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.604E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.612E-04 0.708E-04 0.378E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 -.623E-04 -.282E-03 -.581E-04
-.761E+02 0.573E+02 -.449E+02 0.817E+02 -.614E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 -.236E-03 0.168E-03 -.656E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 0.184E-03 0.862E-04 -.123E-03
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.735E-04 -.134E-03 0.174E-03
-----------------------------------------------------------------------------------------------
0.390E+02 -.584E+02 -.319E+02 -.220E-12 0.540E-12 -.377E-12 -.390E+02 0.584E+02 0.319E+02 0.522E-03 -.189E-02 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30929 10.55532 4.77356 0.004464 -0.001056 0.006317
7.86786 7.95143 4.04192 -0.006575 -0.002570 0.001972
3.96193 9.13067 3.29334 0.001174 0.004107 0.002066
19.50017 12.76312 7.41581 0.017838 -0.008799 -0.006739
16.61273 11.61078 7.44619 0.002486 -0.045116 0.060633
17.99863 15.50394 7.41362 0.001077 0.010071 -0.005792
7.92675 9.81509 4.14686 -0.013979 -0.014660 -0.013589
4.90873 10.72436 3.55917 -0.005830 0.018682 -0.007977
10.66974 10.79957 5.28805 -0.006037 0.036357 0.005363
13.33962 9.50628 5.29445 -0.042472 0.026620 -0.049756
11.10127 8.45703 7.15466 -0.011708 -0.015887 0.018596
18.31816 11.48631 6.69951 0.025469 -0.001061 0.069433
19.42552 14.49462 6.74223 0.047080 0.026532 0.017207
19.22247 8.43218 6.64385 -0.009348 -0.004409 0.021373
17.27544 6.40473 5.58660 -0.022869 -0.002340 0.018711
17.12074 7.32166 8.51245 0.015897 0.016171 0.023162
8.30325 10.47433 2.67830 0.005571 -0.011045 -0.008182
9.12539 10.22155 5.21032 -0.002363 0.006163 0.006144
5.64319 11.24187 2.14443 -0.004686 -0.005396 0.011633
3.84809 11.94657 3.96460 0.010923 -0.009358 -0.000148
18.23788 11.65190 5.05555 -0.020319 -0.001855 -0.012069
18.90647 9.99024 7.06230 0.012730 0.013929 -0.005929
19.30009 14.27854 5.08584 0.002035 -0.008226 -0.016894
20.85444 15.32279 6.97761 -0.019670 0.019231 0.013109
11.70928 9.54093 5.91381 0.049927 -0.005085 -0.029105
10.22717 9.21295 8.43553 -0.013831 0.000308 0.000486
13.98483 11.10665 5.37539 -0.020052 0.022267 -0.029127
17.86107 7.38920 6.91549 0.012220 0.005393 -0.019067
18.17765 7.69739 9.81691 -0.001163 -0.008876 -0.005986
18.32528 5.15035 5.02717 0.003069 0.007233 -0.012007
5.96072 9.98290 5.65071 0.001869 0.005333 -0.004212
6.54498 11.57210 5.13608 -0.001020 -0.004407 -0.005144
7.53882 10.87977 2.21785 -0.006206 -0.000391 -0.003682
7.71292 7.49116 5.02910 -0.004015 -0.005338 0.005744
8.81924 7.57055 3.64062 0.001574 -0.003605 -0.000962
7.06455 7.60993 3.37123 0.001073 0.001400 0.001304
3.16671 9.25505 2.54243 -0.002224 0.002107 -0.001705
3.49568 8.77621 4.22606 -0.002783 0.001346 0.002422
4.63368 8.33448 2.93907 0.000472 -0.008795 -0.001824
5.08784 11.70393 1.49693 -0.006607 0.004807 -0.003172
2.99633 11.69931 4.35480 -0.003261 -0.008377 0.003768
11.16252 11.19945 3.94052 -0.001965 -0.000653 0.000934
10.63680 11.97718 6.20450 -0.002755 -0.011425 -0.006614
14.06639 8.46532 6.08624 0.007290 -0.005531 0.003988
13.40813 9.15844 3.84328 -0.018678 -0.029074 0.004688
10.15768 7.47414 6.54984 -0.004520 -0.007572 0.000489
12.28626 7.77196 7.74275 -0.002202 0.002016 -0.002819
9.27857 9.54274 8.27074 0.005985 -0.006051 -0.000065
10.70708 9.82134 9.09514 -0.002896 0.002961 0.002173
14.68942 11.39944 4.70017 -0.022034 -0.026772 -0.011975
14.15791 11.54863 6.27565 -0.066446 0.007452 -0.032024
19.37369 12.79194 8.51167 0.007976 0.002917 -0.000012
20.52162 12.38760 7.22907 0.024699 0.016766 0.002067
18.61181 12.49608 4.72556 -0.002559 0.005318 -0.002883
16.61020 11.41243 8.52900 0.038919 0.030729 -0.013192
15.96391 10.86183 6.96811 0.039275 -0.003056 0.041183
16.17148 12.60507 7.27451 0.006296 0.000132 0.013184
17.97599 16.51258 6.97265 0.001408 -0.002208 0.000852
18.06026 15.61434 8.50776 0.003828 0.001398 -0.001574
17.03654 15.02120 7.18620 -0.010649 -0.000713 -0.001357
19.53816 15.02694 4.51621 0.003151 0.002632 -0.003947
20.86518 16.02332 7.64797 -0.001822 -0.017213 -0.017526
19.56777 8.33184 5.19296 0.003658 -0.000742 -0.007492
20.39790 8.02502 7.46605 0.003737 -0.003094 0.001640
16.02153 5.76454 6.07974 0.011685 0.008315 -0.005225
17.02946 7.26128 4.39336 0.001028 0.007743 -0.007944
16.00475 8.30944 8.60694 0.000066 -0.009024 0.003246
16.60626 5.93292 8.68772 0.000089 -0.010444 0.000258
18.37510 8.66949 10.04028 -0.001923 0.000095 -0.002733
18.98883 7.11588 10.01389 -0.007190 0.006152 -0.001455
19.06358 5.37162 4.36307 -0.002215 -0.003018 -0.002770
18.61096 4.39433 5.64518 -0.001170 -0.009444 0.000529
-----------------------------------------------------------------------------------
total drift: -0.007013 -0.009156 -0.000806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4723017788 eV
energy without entropy= -383.5224395335 energy(sigma->0) = -383.48901436
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.238 1.901
11 0.679 0.982 0.235 1.897
12 0.666 0.962 0.337 1.964
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.077
User time (sec): 618.988
System time (sec): 80.089
Elapsed time (sec): 700.074
Maximum memory used (kb): 1305140.
Average memory used (kb): N/A
Minor page faults: 380167
Major page faults: 0
Voluntary context switches: 13388