iterations/neb0_image08_iter47_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:59:32
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 0.225 0.525 0.342- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.277 0.394 0.295- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.147 0.454 0.244- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.646 0.471- 53 1.13 52 1.14 12 1.83 13 1.91
5 0.567 0.584 0.527- 55 1.22 57 1.24 56 1.30 12 1.83
6 0.585 0.777 0.469- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.278 0.488 0.300- 17 1.65 18 1.65 2 1.87 1 1.87
8 0.179 0.534 0.262- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.368 0.536 0.375- 42 1.50 43 1.53 18 1.64 51 1.69 25 1.75
10 0.444 0.464 0.339- 45 1.52 44 1.65 25 1.72 27 2.11
11 0.383 0.418 0.503- 47 1.52 46 1.53 26 1.74 25 1.78
12 0.611 0.583 0.443- 22 1.65 21 1.73 5 1.83 4 1.83
13 0.636 0.731 0.423- 24 1.68 23 1.68 4 1.91 6 1.91
14 0.627 0.422 0.419- 64 1.49 63 1.52 22 1.66 28 1.74
15 0.561 0.322 0.349- 65 1.50 66 1.51 30 1.73 28 1.77
16 0.556 0.368 0.544- 67 1.48 68 1.50 29 1.71 28 1.76
17 0.292 0.519 0.202- 33 0.99 7 1.65
18 0.315 0.512 0.375- 9 1.64 7 1.65
19 0.204 0.561 0.169- 40 0.98 8 1.67
20 0.144 0.594 0.290- 41 0.98 8 1.66
21 0.587 0.590 0.339- 54 1.03 12 1.73
22 0.625 0.503 0.446- 12 1.65 14 1.66
23 0.630 0.717 0.314- 61 0.97 13 1.68
24 0.682 0.778 0.437- 62 0.96 13 1.68
25 0.399 0.467 0.409- 10 1.72 9 1.75 11 1.78
26 0.355 0.457 0.590- 48 1.00 49 1.01 11 1.74
27 0.435 0.565 0.302- 10 2.11
28 0.580 0.372 0.437- 14 1.74 16 1.76 15 1.77
29 0.592 0.387 0.629- 69 1.03 70 1.04 16 1.71
30 0.595 0.259 0.309- 72 1.00 71 1.00 15 1.73
31 0.214 0.497 0.401- 1 1.10
32 0.234 0.576 0.366- 1 1.10
33 0.267 0.541 0.171- 17 0.99
34 0.272 0.371 0.360- 2 1.10
35 0.309 0.375 0.268- 2 1.10
36 0.251 0.378 0.250- 2 1.10
37 0.121 0.460 0.194- 3 1.10
38 0.132 0.437 0.306- 3 1.10
39 0.169 0.413 0.221- 3 1.10
40 0.184 0.583 0.125- 19 0.98
41 0.115 0.581 0.316- 20 0.98
42 0.383 0.556 0.284- 9 1.50
43 0.371 0.596 0.439- 9 1.53
44 0.483 0.443 0.411- 10 1.65
45 0.454 0.422 0.257- 10 1.52
46 0.351 0.365 0.466- 11 1.53
47 0.425 0.386 0.541- 11 1.52
48 0.324 0.475 0.578- 26 1.00
49 0.371 0.489 0.632- 26 1.01
50 0.480 0.561 0.310-
51 0.409 0.592 0.363- 9 1.69
52 0.638 0.644 0.540- 4 1.14
53 0.690 0.636 0.465- 4 1.13
54 0.600 0.624 0.295- 21 1.03
55 0.570 0.601 0.606- 5 1.22
56 0.568 0.521 0.510- 5 1.30
57 0.537 0.615 0.487- 5 1.24
58 0.584 0.828 0.439- 6 1.11
59 0.587 0.783 0.542- 6 1.10
60 0.553 0.754 0.454- 6 1.11
61 0.636 0.754 0.274- 23 0.97
62 0.681 0.808 0.486- 24 0.96
63 0.637 0.418 0.320- 14 1.52
64 0.666 0.401 0.474- 14 1.49
65 0.519 0.290 0.381- 15 1.50
66 0.552 0.366 0.269- 15 1.51
67 0.520 0.418 0.558- 16 1.48
68 0.538 0.298 0.555- 16 1.50
69 0.597 0.436 0.646- 29 1.03
70 0.620 0.358 0.645- 29 1.04
71 0.619 0.271 0.266- 30 1.00
72 0.604 0.222 0.349- 30 1.00
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)
0.225064760 0.525079690 0.342425770
0.277476640 0.394347800 0.294684340
0.147421080 0.453933470 0.243933770
0.653334230 0.645828660 0.470782190
0.566824250 0.584482330 0.527332850
0.585466920 0.776906580 0.468903140
0.278230850 0.487502200 0.300153770
0.178850780 0.533730790 0.261710530
0.367710770 0.536205100 0.374821460
0.443712170 0.463752260 0.338539490
0.382976060 0.417869200 0.502959700
0.611068570 0.582907670 0.443002940
0.636490500 0.730825630 0.423296580
0.627182940 0.422483910 0.419160420
0.560842400 0.322244690 0.348742030
0.556000760 0.367938060 0.544167390
0.291524060 0.518602830 0.201665620
0.315406700 0.512268180 0.374546930
0.203506760 0.560996130 0.168640510
0.143513970 0.593768500 0.290432440
0.586924500 0.589612720 0.338713980
0.624605610 0.502826440 0.445779100
0.629889080 0.717080460 0.313524740
0.682304180 0.777736100 0.436858520
0.398766520 0.466988070 0.409299210
0.354883700 0.457166110 0.590300610
0.435304980 0.564837700 0.301850000
0.580405460 0.372493670 0.437413410
0.592257600 0.386614190 0.628973120
0.595095390 0.259426780 0.309265620
0.213934510 0.496508150 0.401214480
0.233872430 0.575643310 0.366299870
0.266514100 0.541238750 0.171490150
0.272115270 0.371028210 0.360149730
0.309110750 0.375127720 0.267943230
0.250733240 0.377831940 0.249724340
0.120846020 0.460451610 0.194108760
0.131732730 0.436771270 0.306310990
0.169379230 0.413440450 0.220703640
0.184281490 0.582839280 0.124526110
0.114900820 0.580537030 0.316021460
0.382925080 0.556015390 0.283572930
0.370641710 0.595781720 0.438610400
0.482687090 0.442804610 0.410559900
0.453589430 0.421726210 0.256510780
0.351099970 0.364808800 0.465691800
0.424619050 0.385650950 0.540748880
0.324437840 0.474891400 0.577582720
0.370977540 0.488642490 0.631671730
0.479564750 0.560738810 0.310102160
0.409197290 0.592327230 0.362770490
0.637921080 0.644012640 0.540101380
0.690150950 0.635757940 0.464742870
0.599720350 0.624332910 0.295014070
0.570118130 0.600630690 0.605567410
0.568348920 0.520845620 0.510282910
0.537042600 0.615106670 0.487237570
0.584311290 0.827575890 0.439472780
0.587099250 0.783485110 0.541869940
0.552905970 0.753654170 0.453772560
0.635593690 0.753990550 0.273684810
0.681043980 0.807928800 0.486282420
0.637129440 0.417902270 0.320108830
0.666263240 0.401373330 0.474058050
0.518633890 0.290386240 0.381439640
0.552187340 0.366391400 0.268532690
0.520116760 0.417901350 0.558487350
0.538286460 0.298211350 0.554939430
0.596997270 0.435940710 0.645941260
0.619883720 0.357740920 0.645300440
0.619318540 0.270934790 0.266019450
0.604402460 0.221938300 0.348757510
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)
0.22506476 0.52507969 0.34242577
0.27747664 0.39434780 0.29468434
0.14742108 0.45393347 0.24393377
0.65333423 0.64582866 0.47078219
0.56682425 0.58448233 0.52733285
0.58546692 0.77690658 0.46890314
0.27823085 0.48750220 0.30015377
0.17885078 0.53373079 0.26171053
0.36771077 0.53620510 0.37482146
0.44371217 0.46375226 0.33853949
0.38297606 0.41786920 0.50295970
0.61106857 0.58290767 0.44300294
0.63649050 0.73082563 0.42329658
0.62718294 0.42248391 0.41916042
0.56084240 0.32224469 0.34874203
0.55600076 0.36793806 0.54416739
0.29152406 0.51860283 0.20166562
0.31540670 0.51226818 0.37454693
0.20350676 0.56099613 0.16864051
0.14351397 0.59376850 0.29043244
0.58692450 0.58961272 0.33871398
0.62460561 0.50282644 0.44577910
0.62988908 0.71708046 0.31352474
0.68230418 0.77773610 0.43685852
0.39876652 0.46698807 0.40929921
0.35488370 0.45716611 0.59030061
0.43530498 0.56483770 0.30185000
0.58040546 0.37249367 0.43741341
0.59225760 0.38661419 0.62897312
0.59509539 0.25942678 0.30926562
0.21393451 0.49650815 0.40121448
0.23387243 0.57564331 0.36629987
0.26651410 0.54123875 0.17149015
0.27211527 0.37102821 0.36014973
0.30911075 0.37512772 0.26794323
0.25073324 0.37783194 0.24972434
0.12084602 0.46045161 0.19410876
0.13173273 0.43677127 0.30631099
0.16937923 0.41344045 0.22070364
0.18428149 0.58283928 0.12452611
0.11490082 0.58053703 0.31602146
0.38292508 0.55601539 0.28357293
0.37064171 0.59578172 0.43861040
0.48268709 0.44280461 0.41055990
0.45358943 0.42172621 0.25651078
0.35109997 0.36480880 0.46569180
0.42461905 0.38565095 0.54074888
0.32443784 0.47489140 0.57758272
0.37097754 0.48864249 0.63167173
0.47956475 0.56073881 0.31010216
0.40919729 0.59232723 0.36277049
0.63792108 0.64401264 0.54010138
0.69015095 0.63575794 0.46474287
0.59972035 0.62433291 0.29501407
0.57011813 0.60063069 0.60556741
0.56834892 0.52084562 0.51028291
0.53704260 0.61510667 0.48723757
0.58431129 0.82757589 0.43947278
0.58709925 0.78348511 0.54186994
0.55290597 0.75365417 0.45377256
0.63559369 0.75399055 0.27368481
0.68104398 0.80792880 0.48628242
0.63712944 0.41790227 0.32010883
0.66626324 0.40137333 0.47405805
0.51863389 0.29038624 0.38143964
0.55218734 0.36639140 0.26853269
0.52011676 0.41790135 0.55848735
0.53828646 0.29821135 0.55493943
0.59699727 0.43594071 0.64594126
0.61988372 0.35774092 0.64530044
0.61931854 0.27093479 0.26601945
0.60440246 0.22193830 0.34875751
position of ions in cartesian coordinates (Angst):
6.75194280 10.50159380 5.13638655
8.32429920 7.88695600 4.42026510
4.42263240 9.07866940 3.65900655
19.60002690 12.91657320 7.06173285
17.00472750 11.68964660 7.90999275
17.56400760 15.53813160 7.03354710
8.34692550 9.75004400 4.50230655
5.36552340 10.67461580 3.92565795
11.03132310 10.72410200 5.62232190
13.31136510 9.27504520 5.07809235
11.48928180 8.35738400 7.54439550
18.33205710 11.65815340 6.64504410
19.09471500 14.61651260 6.34944870
18.81548820 8.44967820 6.28740630
16.82527200 6.44489380 5.23113045
16.68002280 7.35876120 8.16251085
8.74572180 10.37205660 3.02498430
9.46220100 10.24536360 5.61820395
6.10520280 11.21992260 2.52960765
4.30541910 11.87537000 4.35648660
17.60773500 11.79225440 5.08070970
18.73816830 10.05652880 6.68668650
18.89667240 14.34160920 4.70287110
20.46912540 15.55472200 6.55287780
11.96299560 9.33976140 6.13948815
10.64651100 9.14332220 8.85450915
13.05914940 11.29675400 4.52775000
17.41216380 7.44987340 6.56120115
17.76772800 7.73228380 9.43459680
17.85286170 5.18853560 4.63898430
6.41803530 9.93016300 6.01821720
7.01617290 11.51286620 5.49449805
7.99542300 10.82477500 2.57235225
8.16345810 7.42056420 5.40224595
9.27332250 7.50255440 4.01914845
7.52199720 7.55663880 3.74586510
3.62538060 9.20903220 2.91163140
3.95198190 8.73542540 4.59466485
5.08137690 8.26880900 3.31055460
5.52844470 11.65678560 1.86789165
3.44702460 11.61074060 4.74032190
11.48775240 11.12030780 4.25359395
11.11925130 11.91563440 6.57915600
14.48061270 8.85609220 6.15839850
13.60768290 8.43452420 3.84766170
10.53299910 7.29617600 6.98537700
12.73857150 7.71301900 8.11123320
9.73313520 9.49782800 8.66374080
11.12932620 9.77284980 9.47507595
14.38694250 11.21477620 4.65153240
12.27591870 11.84654460 5.44155735
19.13763240 12.88025280 8.10152070
20.70452850 12.71515880 6.97114305
17.99161050 12.48665820 4.42521105
17.10354390 12.01261380 9.08351115
17.05046760 10.41691240 7.65424365
16.11127800 12.30213340 7.30856355
17.52933870 16.55151780 6.59209170
17.61297750 15.66970220 8.12804910
16.58717910 15.07308340 6.80658840
19.06781070 15.07981100 4.10527215
20.43131940 16.15857600 7.29423630
19.11388320 8.35804540 4.80163245
19.98789720 8.02746660 7.11087075
15.55901670 5.80772480 5.72159460
16.56562020 7.32782800 4.02799035
15.60350280 8.35802700 8.37731025
16.14859380 5.96422700 8.32409145
17.90991810 8.71881420 9.68911890
18.59651160 7.15481840 9.67950660
18.57955620 5.41869580 3.99029175
18.13207380 4.43876600 5.23136265
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 1422 (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) : 0.1427785E+04 (-0.4407830E+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 = 15114.75062084
-Hartree energ DENC = -20665.74302280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.77757068
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00388352
eigenvalues EBANDS = -1089.84652040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1427.78471697 eV
energy without entropy = 1427.78860050 energy(sigma->0) = 1427.78601148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1197079E+04 (-0.1123094E+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 = 15114.75062084
-Hartree energ DENC = -20665.74302280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.77757068
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05145728
eigenvalues EBANDS = -2286.98059654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.70598164 eV
energy without entropy = 230.65452435 energy(sigma->0) = 230.68882921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5817082E+03 (-0.5777235E+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 = 15114.75062084
-Hartree energ DENC = -20665.74302280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.77757068
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2868.64888989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.00217318 eV
energy without entropy = -351.01376899 energy(sigma->0) = -351.00603845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7067044E+02 (-0.7029492E+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 = 15114.75062084
-Hartree energ DENC = -20665.74302280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.77757068
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2939.31933343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.67261673 eV
energy without entropy = -421.68421254 energy(sigma->0) = -421.67648200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1734795E+01 (-0.1730755E+01)
number of electron 183.9999977 magnetization
augmentation part 8.1015903 magnetization
Broyden mixing:
rms(total) = 0.41388E+01 rms(broyden)= 0.41364E+01
rms(prec ) = 0.42963E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -20665.74302280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.77757068
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2941.05412847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.40741176 eV
energy without entropy = -423.41900757 energy(sigma->0) = -423.41127703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4319798E+02 (-0.1440741E+02)
number of electron 183.9999987 magnetization
augmentation part 6.1735045 magnetization
Broyden mixing:
rms(total) = 0.20226E+01 rms(broyden)= 0.20218E+01
rms(prec ) = 0.20592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21082.33923998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.09916616
PAW double counting = 9910.57978815 -9764.81258311
entropy T*S EENTRO = 0.01170750
eigenvalues EBANDS = -2500.74059854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.20943338 eV
energy without entropy = -380.22114088 energy(sigma->0) = -380.21333588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3100347E+01 (-0.1163047E+01)
number of electron 183.9999987 magnetization
augmentation part 5.9416098 magnetization
Broyden mixing:
rms(total) = 0.10112E+01 rms(broyden)= 0.10110E+01
rms(prec ) = 0.10363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.2733 1.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21210.14437526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.24699361
PAW double counting = 14387.71931972 -14242.47002266
entropy T*S EENTRO = 0.01481455
eigenvalues EBANDS = -2376.46814254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.10908616 eV
energy without entropy = -377.12390070 energy(sigma->0) = -377.11402434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1404085E+01 (-0.1733455E+00)
number of electron 183.9999986 magnetization
augmentation part 6.0047302 magnetization
Broyden mixing:
rms(total) = 0.41709E+00 rms(broyden)= 0.41706E+00
rms(prec ) = 0.43538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.3182 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21286.23062514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.22664113
PAW double counting = 16539.12505189 -16394.05683611
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -2302.77315771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.70500164 eV
energy without entropy = -375.71659951 energy(sigma->0) = -375.70886759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5390633E+00 (-0.6223396E-01)
number of electron 183.9999985 magnetization
augmentation part 5.9875475 magnetization
Broyden mixing:
rms(total) = 0.93300E-01 rms(broyden)= 0.93245E-01
rms(prec ) = 0.11311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.2698 1.0484 1.0484 1.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21369.81699314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.23559911
PAW double counting = 18162.18053390 -18017.34070245
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2222.42829799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16593829 eV
energy without entropy = -375.17753414 energy(sigma->0) = -375.16980357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5337379E-01 (-0.1081222E-01)
number of electron 183.9999986 magnetization
augmentation part 5.9757349 magnetization
Broyden mixing:
rms(total) = 0.63896E-01 rms(broyden)= 0.63880E-01
rms(prec ) = 0.80858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
2.2324 1.5375 1.0864 1.0864 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21391.15965569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.69255468
PAW double counting = 18154.40536166 -18009.51937197
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -2201.53537557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11256450 eV
energy without entropy = -375.12416046 energy(sigma->0) = -375.11642982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2919681E-01 (-0.2157199E-02)
number of electron 183.9999985 magnetization
augmentation part 5.9737915 magnetization
Broyden mixing:
rms(total) = 0.39319E-01 rms(broyden)= 0.39313E-01
rms(prec ) = 0.55980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.2454 2.2454 0.9925 0.9925 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21408.02239100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.98800273
PAW double counting = 18156.77661378 -18011.83189651
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -2184.99761903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08336769 eV
energy without entropy = -375.09496360 energy(sigma->0) = -375.08723299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2114013E-01 (-0.1453098E-02)
number of electron 183.9999985 magnetization
augmentation part 5.9723824 magnetization
Broyden mixing:
rms(total) = 0.20318E-01 rms(broyden)= 0.20313E-01
rms(prec ) = 0.34723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.9414 2.4944 0.9713 1.1097 1.1097 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21429.82950079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.34002913
PAW double counting = 18140.02259262 -17995.02857520
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -2163.57069562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.06222756 eV
energy without entropy = -375.07382343 energy(sigma->0) = -375.06609285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3732176E-02 (-0.1568007E-02)
number of electron 183.9999985 magnetization
augmentation part 5.9703176 magnetization
Broyden mixing:
rms(total) = 0.14224E-01 rms(broyden)= 0.14219E-01
rms(prec ) = 0.22610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
3.2472 2.4985 1.2946 1.2946 0.9735 0.9735 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21450.45419909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.61756583
PAW double counting = 18117.46738487 -17972.43845494
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2143.25471434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05849538 eV
energy without entropy = -375.07009124 energy(sigma->0) = -375.06236067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1333550E-01 (-0.9051514E-03)
number of electron 183.9999985 magnetization
augmentation part 5.9696973 magnetization
Broyden mixing:
rms(total) = 0.94925E-02 rms(broyden)= 0.94851E-02
rms(prec ) = 0.14299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
4.0555 2.4886 1.7667 1.0500 1.0500 1.2108 1.2108 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21463.40397802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.70822852
PAW double counting = 18098.20004649 -17953.16165651
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2130.41839365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.07183089 eV
energy without entropy = -375.08342674 energy(sigma->0) = -375.07569617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9986739E-02 (-0.2933248E-03)
number of electron 183.9999985 magnetization
augmentation part 5.9692500 magnetization
Broyden mixing:
rms(total) = 0.57480E-02 rms(broyden)= 0.57452E-02
rms(prec ) = 0.84517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7542
5.2219 2.5820 2.3918 1.1056 1.1056 1.1487 1.1487 0.9392 0.9392 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21472.49255117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76931733
PAW double counting = 18089.61648055 -17944.57303655
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2121.40595005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08181763 eV
energy without entropy = -375.09341347 energy(sigma->0) = -375.08568291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8810504E-02 (-0.1143422E-03)
number of electron 183.9999985 magnetization
augmentation part 5.9688385 magnetization
Broyden mixing:
rms(total) = 0.40269E-02 rms(broyden)= 0.40254E-02
rms(prec ) = 0.55351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7936
5.8792 2.7599 2.4092 1.2271 1.2271 1.0744 1.0744 1.2405 0.9692 0.9692
0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21477.39938107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.79280007
PAW double counting = 18092.35887469 -17947.31530351
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2116.53154058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.09062813 eV
energy without entropy = -375.10222397 energy(sigma->0) = -375.09449341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8657515E-02 (-0.5803883E-04)
number of electron 183.9999985 magnetization
augmentation part 5.9693010 magnetization
Broyden mixing:
rms(total) = 0.28584E-02 rms(broyden)= 0.28575E-02
rms(prec ) = 0.38289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
6.2772 3.1920 2.3440 2.0784 1.0761 1.0761 1.1743 1.1743 0.9733 0.9733
0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21479.01418404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78284256
PAW double counting = 18097.42542143 -17952.38048122
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2114.91680665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.09928565 eV
energy without entropy = -375.11088149 energy(sigma->0) = -375.10315093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7789035E-02 (-0.5228287E-04)
number of electron 183.9999985 magnetization
augmentation part 5.9690449 magnetization
Broyden mixing:
rms(total) = 0.16334E-02 rms(broyden)= 0.16330E-02
rms(prec ) = 0.21809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
6.9844 3.3934 2.3001 2.3001 1.2246 1.2246 1.0373 1.0373 0.8736 0.9891
0.9891 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.15785638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77555858
PAW double counting = 18103.83806955 -17958.79359725
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2113.77317147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.10707468 eV
energy without entropy = -375.11867052 energy(sigma->0) = -375.11093996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2239188E-02 (-0.7872743E-05)
number of electron 183.9999985 magnetization
augmentation part 5.9688043 magnetization
Broyden mixing:
rms(total) = 0.11051E-02 rms(broyden)= 0.11049E-02
rms(prec ) = 0.15269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.4217 3.8817 2.4435 2.4435 1.3490 1.3490 1.0756 1.0756 1.0490 1.0490
0.9284 0.9417 0.9568 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.57163668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77396962
PAW double counting = 18103.96207600 -17958.91744973
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2113.36019537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.10931387 eV
energy without entropy = -375.12090971 energy(sigma->0) = -375.11317915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2468839E-02 (-0.1376021E-04)
number of electron 183.9999985 magnetization
augmentation part 5.9688884 magnetization
Broyden mixing:
rms(total) = 0.69351E-03 rms(broyden)= 0.69318E-03
rms(prec ) = 0.91687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
7.7995 4.3511 2.5113 2.5113 1.4193 1.4193 1.0463 1.0463 1.3057 1.0192
1.0192 0.9828 0.9828 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.78047676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76834203
PAW double counting = 18103.56710127 -17958.52211165
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2113.14855988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11178271 eV
energy without entropy = -375.12337855 energy(sigma->0) = -375.11564799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8182768E-03 (-0.2981741E-05)
number of electron 183.9999985 magnetization
augmentation part 5.9688397 magnetization
Broyden mixing:
rms(total) = 0.54818E-03 rms(broyden)= 0.54805E-03
rms(prec ) = 0.68560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
8.1165 4.8302 2.6667 2.6667 1.7948 1.1225 1.1225 1.1806 1.1806 0.8993
1.0518 1.0518 1.0227 1.0227 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.89513890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76841978
PAW double counting = 18103.60954865 -17958.56466012
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2113.03469266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11260099 eV
energy without entropy = -375.12419683 energy(sigma->0) = -375.11646627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5501798E-03 (-0.2120376E-05)
number of electron 183.9999985 magnetization
augmentation part 5.9688401 magnetization
Broyden mixing:
rms(total) = 0.30266E-03 rms(broyden)= 0.30243E-03
rms(prec ) = 0.39279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
8.2581 5.2748 2.8195 2.4496 2.2604 1.1413 1.1413 1.1633 1.1633 1.1257
1.1257 1.0767 1.0767 0.9244 0.9244 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.91531607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76676381
PAW double counting = 18102.33403825 -17957.28906143
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2113.01349799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11315117 eV
energy without entropy = -375.12474701 energy(sigma->0) = -375.11701645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1822979E-03 (-0.5233922E-06)
number of electron 183.9999985 magnetization
augmentation part 5.9688250 magnetization
Broyden mixing:
rms(total) = 0.23008E-03 rms(broyden)= 0.23002E-03
rms(prec ) = 0.29212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
8.4134 5.5877 3.1130 2.5946 2.1912 1.5738 1.1998 1.1998 1.0864 1.0864
1.1744 1.1744 0.9518 0.9518 1.0067 1.0067 0.9316 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.95755154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76752381
PAW double counting = 18102.47595245 -17957.43119782
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.97198264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11333346 eV
energy without entropy = -375.12492931 energy(sigma->0) = -375.11719874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1421152E-03 (-0.5078209E-06)
number of electron 183.9999985 magnetization
augmentation part 5.9688062 magnetization
Broyden mixing:
rms(total) = 0.16735E-03 rms(broyden)= 0.16726E-03
rms(prec ) = 0.20071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
8.5749 5.7783 3.4018 2.4892 2.1574 2.1574 1.2255 1.2255 1.2708 1.2708
1.0986 1.0986 0.9545 0.9545 1.0294 1.0294 0.9111 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.98295005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76759958
PAW double counting = 18102.13280855 -17957.08807900
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.94677693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11347558 eV
energy without entropy = -375.12507142 energy(sigma->0) = -375.11734086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5710819E-04 (-0.2386925E-06)
number of electron 183.9999985 magnetization
augmentation part 5.9688055 magnetization
Broyden mixing:
rms(total) = 0.99829E-04 rms(broyden)= 0.99784E-04
rms(prec ) = 0.12279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
8.5730 6.1043 3.7918 2.5053 2.5053 1.8171 1.2508 1.2508 1.3727 1.3727
1.0875 1.0875 0.9641 0.9641 1.0199 1.0199 0.9855 0.9855 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.99554325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76760094
PAW double counting = 18102.22445747 -17957.17966046
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.93430966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11353269 eV
energy without entropy = -375.12512853 energy(sigma->0) = -375.11739797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3040071E-04 (-0.1468040E-06)
number of electron 183.9999985 magnetization
augmentation part 5.9688158 magnetization
Broyden mixing:
rms(total) = 0.81873E-04 rms(broyden)= 0.81827E-04
rms(prec ) = 0.95130E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0570
8.7535 6.4545 4.2330 2.6942 2.5157 2.0049 1.2714 1.2714 1.4316 1.3066
1.3066 1.1083 1.1083 0.9505 0.9505 1.0518 1.0518 0.9388 0.9388 0.9724
0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21480.99681054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76751348
PAW double counting = 18102.26012599 -17957.21530248
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.93301181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11356309 eV
energy without entropy = -375.12515893 energy(sigma->0) = -375.11742837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1660385E-04 (-0.7799188E-07)
number of electron 183.9999985 magnetization
augmentation part 5.9688145 magnetization
Broyden mixing:
rms(total) = 0.35707E-04 rms(broyden)= 0.35689E-04
rms(prec ) = 0.46636E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0621
8.7217 6.8188 4.5033 2.6864 2.6864 2.1240 1.2995 1.2995 1.3427 1.3427
1.1072 1.1072 1.2599 1.2599 0.9593 0.9593 1.0515 1.0515 0.9997 0.9997
0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21481.00373077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76754328
PAW double counting = 18102.32313142 -17957.27832322
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.92612268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11357969 eV
energy without entropy = -375.12517553 energy(sigma->0) = -375.11744497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9738744E-05 (-0.4739701E-07)
number of electron 183.9999985 magnetization
augmentation part 5.9688145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15114.75062084
-Hartree energ DENC = -21481.00704482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.76754923
PAW double counting = 18102.35759913 -17957.31278017
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2112.92283507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11358943 eV
energy without entropy = -375.12518527 energy(sigma->0) = -375.11745471
--------------------------------------------------------------------------------------------------------
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 -57.4371 2 -57.4233 3 -57.9175 4 -57.8599 5 -57.9874
6 -58.1202 7 -92.9440 8 -93.3924 9 -93.0100 10 -93.6620
11 -93.0631 12 -93.2072 13 -93.7680 14 -93.2398 15 -92.9830
16 -92.9139 17 -79.3008 18 -79.5106 19 -80.4040 20 -80.1826
21 -79.1482 22 -79.7151 23 -80.3778 24 -80.2336 25 -72.0878
26 -72.4616 27 -72.6040 28 -72.1248 29 -72.4236 30 -72.4058
31 -41.6246 32 -41.5034 33 -43.2953 34 -41.2181 35 -41.2021
36 -41.2997 37 -41.7236 38 -41.7572 39 -41.6903 40 -44.6072
41 -44.5469 42 -39.9735 43 -40.2704 44 -39.3562 45 -40.5885
46 -39.5808 47 -39.9054 48 -43.2853 49 -43.2145 50 -40.4253
51 -42.2010 52 -41.8589 53 -41.6477 54 -42.8275 55 -41.0008
56 -40.8508 57 -40.6325 58 -41.8082 59 -41.7952 60 -41.6879
61 -44.7776 62 -44.8384 63 -39.8048 64 -39.7832 65 -39.9498
66 -39.7680 67 -39.8376 68 -39.9151 69 -42.9951 70 -42.9052
71 -43.2852 72 -43.3695
E-fermi : -4.5273 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9727 2.00000
2 -24.9439 2.00000
3 -24.4961 2.00000
4 -24.3746 2.00000
5 -23.9577 2.00000
6 -23.8996 2.00000
7 -23.4306 2.00000
8 -23.0008 2.00000
9 -20.7102 2.00000
10 -20.6776 2.00000
11 -20.4552 2.00000
12 -20.0872 2.00000
13 -19.6539 2.00000
14 -18.3663 2.00000
15 -17.2792 2.00000
16 -17.1759 2.00000
17 -16.8121 2.00000
18 -16.6658 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.172 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.525 17.984 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.308 0.001 -0.003 8.430 -0.003 0.005
0.003 0.004 0.001 -4.306 0.001 -0.003 8.425 -0.002
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417
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0.003 0.004 0.005 -0.002 8.417 -0.010 0.003 -18.605
total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4389.24228 4618.30639 6107.18952 534.11870 -549.42234 1067.74107
Hartree 6363.45067 6775.95510 8341.60201 513.44145 -484.79513 1076.49720
E(xc) -719.12638 -720.07704 -719.99145 -0.05431 -0.41686 -0.25807
Local -12732.43448-13391.63906-16424.40706 -1051.77808 1013.34334 -2147.70977
n-local -56.31010 -56.74485 -52.99087 -2.17894 3.45222 -2.41141
augment 10.05273 10.44119 8.88912 -0.03783 1.16276 -0.09071
Kinetic 2722.42512 2726.28725 2702.55374 15.91360 15.51298 4.49010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9374213 -24.7082733 -24.3922391 9.4245756 -1.1630361 -1.7415839
in kB -1.7690568 -4.3985595 -4.3422992 1.6777602 -0.2070433 -0.3100363
external PRESSURE = -3.5033052 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.336E+02 -.484E+02 -.340E+02 -.284E-13 0.142E-13 0.227E-12 -.336E+02 0.484E+02 0.341E+02 0.594E-03 -.769E-03 -.311E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.75194 10.50159 5.13639 -0.121611 -0.048141 -0.063747
8.32430 7.88696 4.42027 -0.007161 -0.003953 0.013093
4.42263 9.07867 3.65901 -0.038308 -0.015718 -0.034258
19.60003 12.91657 7.06173 -0.588088 0.350615 0.433193
17.00473 11.68965 7.90999 -1.853270 -0.652387 -0.082947
17.56401 15.53813 7.03355 0.246867 -0.182630 0.020705
8.34693 9.75004 4.50231 0.087406 0.192826 0.243587
5.36552 10.67462 3.92566 0.001154 -0.166776 0.133230
11.03132 10.72410 5.62232 -1.853427 -1.038490 0.133988
13.31137 9.27505 5.07809 1.485722 2.204239 1.541112
11.48928 8.35738 7.54440 -0.225401 -0.507238 -0.402336
18.33206 11.65815 6.64504 -0.509041 -0.492388 -2.355493
19.09472 14.61651 6.34945 0.371317 -0.331708 -0.053796
18.81549 8.44968 6.28741 0.491263 0.474689 -0.320601
16.82527 6.44489 5.23113 -0.225457 0.400414 -0.318626
16.68002 7.35876 8.16251 0.006629 -0.209639 -0.030120
8.74572 10.37206 3.02498 -0.258410 0.103741 -0.176479
9.46220 10.24536 5.61820 -0.459949 -0.111225 0.271082
6.10520 11.21992 2.52961 -0.307043 0.242197 -0.455946
4.30542 11.87537 4.35649 -0.575426 0.089735 0.171946
17.60774 11.79225 5.08071 1.193130 1.303455 -0.095406
18.73817 10.05653 6.68669 0.550053 -0.590111 -0.054332
18.89667 14.34161 4.70287 0.143749 -0.055844 0.404060
20.46913 15.55472 6.55288 -0.370753 -0.233701 -0.625387
11.96300 9.33976 6.13949 -0.765218 -0.357648 0.495325
10.64651 9.14332 8.85451 0.863787 -0.641341 -0.678669
13.05915 11.29675 4.52775 4.097520 -2.067041 1.680216
17.41216 7.44987 6.56120 0.020727 0.117414 0.037425
17.76773 7.73228 9.43460 0.941947 -0.058215 0.506994
17.85286 5.18854 4.63898 -0.779075 0.646307 -0.000167
6.41804 9.93016 6.01822 -0.039659 0.002056 0.006230
7.01617 11.51287 5.49450 -0.008969 -0.038389 -0.024843
7.99542 10.82477 2.57235 0.212082 -0.131535 0.120270
8.16346 7.42056 5.40225 -0.013283 0.015448 0.040670
9.27332 7.50255 4.01915 0.023924 0.016703 -0.023910
7.52200 7.55664 3.74587 -0.037414 -0.077631 -0.050752
3.62538 9.20903 2.91163 -0.016229 -0.027947 -0.025260
3.95198 8.73543 4.59466 0.008573 0.014858 -0.006397
5.08138 8.26881 3.31055 0.005539 0.024634 -0.011702
5.52844 11.65679 1.86789 0.299415 -0.201323 0.304336
3.44702 11.61074 4.74032 0.334121 0.111514 -0.154691
11.48775 11.12031 4.25359 -1.861918 -0.128416 -0.629072
11.11925 11.91563 6.57916 -0.032119 -0.296964 0.077629
14.48061 8.85609 6.15840 -0.881960 0.551143 -1.451042
13.60768 8.43452 3.84766 -0.545773 0.352318 0.158563
10.53300 7.29618 6.98538 0.353014 0.382990 0.421284
12.73857 7.71302 8.11123 -0.301822 0.244122 -0.190473
9.73314 9.49783 8.66374 -0.927552 0.284035 -0.182262
11.12933 9.77285 9.47508 0.351381 0.249728 0.288359
14.38694 11.21478 4.65153 -2.996101 1.215523 0.177998
12.27592 11.84654 5.44156 4.129125 -0.425157 -1.746333
19.13763 12.88025 8.10152 1.498345 0.493979 -0.271242
20.70453 12.71516 6.97114 -0.979586 0.249772 0.235999
17.99161 12.48666 4.42521 -0.690094 -1.254667 1.703492
17.10354 12.01261 9.08351 -0.212857 -0.970490 -2.933983
17.05047 10.41691 7.65424 -1.551712 3.260251 1.541280
16.11128 12.30213 7.30856 1.657753 -1.860175 1.882279
17.52934 16.55152 6.59209 0.114155 -0.114243 -0.011866
17.61298 15.66970 8.12805 0.042617 -0.041419 -0.047204
16.58718 15.07308 6.80659 0.294719 -0.130248 -0.038020
19.06781 15.07981 4.10527 0.026468 0.247645 -0.167269
20.43132 16.15858 7.29424 0.082669 0.548527 0.502377
19.11388 8.35805 4.80163 -0.063565 -0.104058 0.364569
19.98790 8.02747 7.11087 -0.063679 -0.267241 -0.101886
15.55902 5.80772 5.72159 0.157530 0.065701 0.003191
16.56562 7.32783 4.02799 0.071789 -0.239475 0.320583
15.60350 8.35803 8.37731 -0.130036 0.052851 -0.179882
16.14859 5.96423 8.32409 0.081723 0.131759 -0.022346
17.90992 8.71881 9.68912 -0.034878 -0.500820 -0.040412
18.59651 7.15482 9.67951 -0.709672 0.550239 -0.268161
18.57956 5.41870 3.99029 0.530761 0.184003 -0.506821
18.13207 4.43877 5.23136 0.259543 -0.801038 0.599076
-----------------------------------------------------------------------------------
total drift: -0.016681 0.013143 0.012576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.1135894305 eV
energy without entropy= -375.1251852734 energy(sigma->0) = -375.11745471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.186
2 0.672 1.507 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.669 1.464 0.013 2.146
5 0.654 1.367 0.011 2.032
6 0.669 1.486 0.017 2.172
7 0.669 0.967 0.336 1.972
8 0.674 0.969 0.325 1.969
9 0.681 0.985 0.301 1.967
10 0.684 0.862 0.172 1.718
11 0.674 0.947 0.215 1.836
12 0.669 0.944 0.330 1.943
13 0.667 0.926 0.298 1.891
14 0.670 0.945 0.266 1.880
15 0.677 0.967 0.229 1.873
16 0.680 0.981 0.237 1.899
17 1.244 2.946 0.010 4.201
18 1.240 2.972 0.006 4.217
19 1.243 2.948 0.010 4.200
20 1.245 2.943 0.010 4.199
21 1.245 2.895 0.008 4.148
22 1.234 2.977 0.004 4.215
23 1.244 2.948 0.010 4.202
24 1.248 2.944 0.011 4.203
25 0.975 2.195 0.007 3.177
26 0.967 2.236 0.015 3.218
27 1.081 1.815 0.009 2.905
28 0.975 2.184 0.006 3.164
29 0.960 2.224 0.013 3.198
30 0.966 2.252 0.015 3.233
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.153
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 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.153 0.006 0.000 0.159
42 0.146 0.001 0.000 0.148
43 0.147 0.001 0.000 0.148
44 0.136 0.000 0.000 0.136
45 0.144 0.001 0.000 0.145
46 0.147 0.001 0.000 0.148
47 0.148 0.001 0.000 0.148
48 0.166 0.004 0.000 0.171
49 0.164 0.004 0.000 0.168
50 0.119 0.001 0.000 0.120
51 0.121 0.002 0.000 0.123
52 0.153 0.002 0.000 0.155
53 0.152 0.002 0.000 0.154
54 0.136 0.004 0.000 0.141
55 0.139 0.001 0.000 0.140
56 0.129 0.001 0.000 0.131
57 0.137 0.001 0.000 0.138
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.159 0.006 0.000 0.166
63 0.149 0.001 0.000 0.150
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.149
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.151
69 0.157 0.004 0.000 0.162
70 0.155 0.004 0.000 0.159
71 0.165 0.004 0.000 0.170
72 0.167 0.004 0.000 0.172
--------------------------------------------------
tot 32.98 54.90 2.94 90.82
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 659.920
User time (sec): 599.612
System time (sec): 60.308
Elapsed time (sec): 659.953
Maximum memory used (kb): 1292208.
Average memory used (kb): N/A
Minor page faults: 346503
Major page faults: 0
Voluntary context switches: 10860