iterations/neb0_image05_iter66_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 11:48:54
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.558 0.582 0.510- 57 1.09 55 1.10 56 1.11 12 1.86
6 0.597 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.444 0.472 0.347- 44 1.49 45 1.50 27 1.73 25 1.73
11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.612 0.577 0.447- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.645 0.727 0.442- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.638 0.422 0.437- 64 1.49 63 1.50 22 1.64 28 1.75
15 0.572 0.322 0.366- 65 1.49 66 1.50 30 1.74 28 1.75
16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.69 28 1.77
17 0.281 0.520 0.184- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.595 0.273- 41 0.97 8 1.67
21 0.600 0.586 0.340- 54 0.98 12 1.66
22 0.631 0.501 0.465- 12 1.64 14 1.64
23 0.640 0.715 0.332- 61 0.97 13 1.67
24 0.692 0.771 0.456- 62 0.97 13 1.66
25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76
26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.72
27 0.457 0.556 0.338- 51 1.01 50 1.03 10 1.73
28 0.591 0.371 0.454- 14 1.75 15 1.75 16 1.77
29 0.602 0.385 0.647- 69 1.03 70 1.04 16 1.69
30 0.606 0.258 0.327- 72 1.01 71 1.01 15 1.74
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.232- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.121 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.107- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.374 0.559 0.269- 9 1.49
43 0.359 0.597 0.421- 9 1.50
44 0.474 0.431 0.405- 10 1.49
45 0.446 0.444 0.255- 10 1.50
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.490 0.613- 26 1.02
50 0.488 0.566 0.312- 27 1.03
51 0.453 0.583 0.394- 27 1.01
52 0.647 0.643 0.561- 4 1.10
53 0.687 0.626 0.478- 4 1.10
54 0.614 0.624 0.311- 21 0.98
55 0.561 0.581 0.583- 5 1.10
56 0.541 0.535 0.488- 5 1.11
57 0.538 0.625 0.490- 5 1.09
58 0.595 0.826 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.472- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.503- 24 0.97
63 0.648 0.417 0.340- 14 1.50
64 0.677 0.401 0.491- 14 1.49
65 0.530 0.290 0.400- 15 1.49
66 0.563 0.365 0.286- 15 1.50
67 0.529 0.415 0.569- 16 1.49
68 0.550 0.297 0.572- 16 1.50
69 0.608 0.435 0.664- 29 1.03
70 0.629 0.357 0.662- 29 1.04
71 0.630 0.269 0.283- 30 1.01
72 0.615 0.219 0.367- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214442670 0.526978720 0.323798430
0.266240440 0.396176890 0.276808000
0.136233360 0.455500870 0.225798170
0.652075920 0.641220050 0.488114860
0.558227540 0.581627030 0.509698220
0.596566130 0.775860940 0.487292080
0.267831780 0.489283020 0.282463140
0.167668360 0.535258720 0.243555320
0.358140030 0.539166160 0.358414910
0.443921900 0.472201360 0.347464230
0.373334200 0.421136080 0.483297470
0.611670410 0.576544520 0.447402200
0.645207800 0.727180890 0.442061200
0.637793090 0.422264010 0.437131470
0.571655610 0.321559830 0.366325610
0.566953330 0.366789130 0.561255010
0.280684870 0.520060790 0.183526530
0.306683040 0.511999350 0.354929230
0.191716140 0.562227570 0.149367570
0.132088220 0.595480610 0.272816910
0.599756920 0.585607670 0.339739050
0.630600530 0.500804350 0.465191460
0.639916860 0.715223170 0.332119680
0.691793840 0.771167770 0.455791210
0.391774500 0.474178120 0.397401740
0.344773020 0.459746200 0.568700690
0.457240790 0.556047110 0.338095410
0.591466950 0.371031370 0.454039040
0.601680870 0.385435160 0.646737490
0.606087400 0.257962300 0.327364000
0.202955420 0.498828860 0.382751410
0.222670930 0.577822260 0.347419800
0.255877810 0.542664040 0.153575410
0.260758190 0.372844400 0.342277970
0.297820300 0.376839080 0.249905850
0.239451370 0.379677790 0.231646440
0.109706760 0.462104570 0.175822600
0.120566940 0.438398620 0.288216410
0.158190090 0.415054640 0.202449230
0.172836390 0.585012120 0.106615540
0.103850630 0.581970550 0.298397050
0.374257990 0.559399090 0.268599440
0.358809740 0.597456730 0.421091330
0.473637320 0.430519310 0.405011280
0.446312160 0.443696810 0.255217730
0.341951420 0.371015020 0.445487070
0.413349540 0.388070790 0.522126600
0.313112000 0.476035720 0.557873230
0.360482940 0.490480200 0.612508110
0.488164550 0.566369990 0.311910000
0.452598230 0.583479100 0.394235640
0.646603180 0.642505410 0.560761130
0.687104960 0.626342490 0.477518010
0.613753380 0.624349840 0.311234640
0.561337570 0.580687790 0.582788010
0.540831570 0.535487200 0.488370450
0.538290100 0.624732440 0.489627560
0.595440910 0.826311500 0.457903350
0.598397450 0.781962890 0.560119950
0.564421230 0.751899210 0.472308090
0.647259650 0.752071030 0.292678470
0.692173700 0.804097710 0.503298040
0.648343860 0.417177660 0.339853860
0.676646100 0.400748700 0.491462880
0.529966070 0.289549240 0.399503870
0.563496850 0.364503130 0.286258450
0.529215840 0.415006380 0.568915880
0.549873640 0.296724450 0.572235780
0.608052020 0.434604870 0.663503190
0.629428420 0.356559970 0.661539140
0.630466560 0.269050260 0.283123160
0.614987440 0.219471310 0.366965800
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)
0.21444267 0.52697872 0.32379843
0.26624044 0.39617689 0.27680800
0.13623336 0.45550087 0.22579817
0.65207592 0.64122005 0.48811486
0.55822754 0.58162703 0.50969822
0.59656613 0.77586094 0.48729208
0.26783178 0.48928302 0.28246314
0.16766836 0.53525872 0.24355532
0.35814003 0.53916616 0.35841491
0.44392190 0.47220136 0.34746423
0.37333420 0.42113608 0.48329747
0.61167041 0.57654452 0.44740220
0.64520780 0.72718089 0.44206120
0.63779309 0.42226401 0.43713147
0.57165561 0.32155983 0.36632561
0.56695333 0.36678913 0.56125501
0.28068487 0.52006079 0.18352653
0.30668304 0.51199935 0.35492923
0.19171614 0.56222757 0.14936757
0.13208822 0.59548061 0.27281691
0.59975692 0.58560767 0.33973905
0.63060053 0.50080435 0.46519146
0.63991686 0.71522317 0.33211968
0.69179384 0.77116777 0.45579121
0.39177450 0.47417812 0.39740174
0.34477302 0.45974620 0.56870069
0.45724079 0.55604711 0.33809541
0.59146695 0.37103137 0.45403904
0.60168087 0.38543516 0.64673749
0.60608740 0.25796230 0.32736400
0.20295542 0.49882886 0.38275141
0.22267093 0.57782226 0.34741980
0.25587781 0.54266404 0.15357541
0.26075819 0.37284440 0.34227797
0.29782030 0.37683908 0.24990585
0.23945137 0.37967779 0.23164644
0.10970676 0.46210457 0.17582260
0.12056694 0.43839862 0.28821641
0.15819009 0.41505464 0.20244923
0.17283639 0.58501212 0.10661554
0.10385063 0.58197055 0.29839705
0.37425799 0.55939909 0.26859944
0.35880974 0.59745673 0.42109133
0.47363732 0.43051931 0.40501128
0.44631216 0.44369681 0.25521773
0.34195142 0.37101502 0.44548707
0.41334954 0.38807079 0.52212660
0.31311200 0.47603572 0.55787323
0.36048294 0.49048020 0.61250811
0.48816455 0.56636999 0.31191000
0.45259823 0.58347910 0.39423564
0.64660318 0.64250541 0.56076113
0.68710496 0.62634249 0.47751801
0.61375338 0.62434984 0.31123464
0.56133757 0.58068779 0.58278801
0.54083157 0.53548720 0.48837045
0.53829010 0.62473244 0.48962756
0.59544091 0.82631150 0.45790335
0.59839745 0.78196289 0.56011995
0.56442123 0.75189921 0.47230809
0.64725965 0.75207103 0.29267847
0.69217370 0.80409771 0.50329804
0.64834386 0.41717766 0.33985386
0.67664610 0.40074870 0.49146288
0.52996607 0.28954924 0.39950387
0.56349685 0.36450313 0.28625845
0.52921584 0.41500638 0.56891588
0.54987364 0.29672445 0.57223578
0.60805202 0.43460487 0.66350319
0.62942842 0.35655997 0.66153914
0.63046656 0.26905026 0.28312316
0.61498744 0.21947131 0.36696580
position of ions in cartesian coordinates (Angst):
6.43328010 10.53957440 4.85697645
7.98721320 7.92353780 4.15212000
4.08700080 9.11001740 3.38697255
19.56227760 12.82440100 7.32172290
16.74682620 11.63254060 7.64547330
17.89698390 15.51721880 7.30938120
8.03495340 9.78566040 4.23694710
5.03005080 10.70517440 3.65332980
10.74420090 10.78332320 5.37622365
13.31765700 9.44402720 5.21196345
11.20002600 8.42272160 7.24946205
18.35011230 11.53089040 6.71103300
19.35623400 14.54361780 6.63091800
19.13379270 8.44528020 6.55697205
17.14966830 6.43119660 5.49488415
17.00859990 7.33578260 8.41882515
8.42054610 10.40121580 2.75289795
9.20049120 10.23998700 5.32393845
5.75148420 11.24455140 2.24051355
3.96264660 11.90961220 4.09225365
17.99270760 11.71215340 5.09608575
18.91801590 10.01608700 6.97787190
19.19750580 14.30446340 4.98179520
20.75381520 15.42335540 6.83686815
11.75323500 9.48356240 5.96102610
10.34319060 9.19492400 8.53051035
13.71722370 11.12094220 5.07143115
17.74400850 7.42062740 6.81058560
18.05042610 7.70870320 9.70106235
18.18262200 5.15924600 4.91046000
6.08866260 9.97657720 5.74127115
6.68012790 11.55644520 5.21129700
7.67633430 10.85328080 2.30363115
7.82274570 7.45688800 5.13416955
8.93460900 7.53678160 3.74858775
7.18354110 7.59355580 3.47469660
3.29120280 9.24209140 2.63733900
3.61700820 8.76797240 4.32324615
4.74570270 8.30109280 3.03673845
5.18509170 11.70024240 1.59923310
3.11551890 11.63941100 4.47595575
11.22773970 11.18798180 4.02899160
10.76429220 11.94913460 6.31636995
14.20911960 8.61038620 6.07516920
13.38936480 8.87393620 3.82826595
10.25854260 7.42030040 6.68230605
12.40048620 7.76141580 7.83189900
9.39336000 9.52071440 8.36809845
10.81448820 9.80960400 9.18762165
14.64493650 11.32739980 4.67865000
13.57794690 11.66958200 5.91353460
19.39809540 12.85010820 8.41141695
20.61314880 12.52684980 7.16277015
18.41260140 12.48699680 4.66851960
16.84012710 11.61375580 8.74182015
16.22494710 10.70974400 7.32555675
16.14870300 12.49464880 7.34441340
17.86322730 16.52623000 6.86855025
17.95192350 15.63925780 8.40179925
16.93263690 15.03798420 7.08462135
19.41778950 15.04142060 4.39017705
20.76521100 16.08195420 7.54947060
19.45031580 8.34355320 5.09780790
20.29938300 8.01497400 7.37194320
15.89898210 5.79098480 5.99255805
16.90490550 7.29006260 4.29387675
15.87647520 8.30012760 8.53373820
16.49620920 5.93448900 8.58353670
18.24156060 8.69209740 9.95254785
18.88285260 7.13119940 9.92308710
18.91399680 5.38100520 4.24684740
18.44962320 4.38942620 5.50448700
--------------------------------------------------------------------------------------------------------
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 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2412
Maximum index for augmentation-charges 1419 (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) : 0.1447654E+04 (-0.4422447E+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 = 14577.05526120
-Hartree energ DENC = -20093.90695546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96634755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04109267
eigenvalues EBANDS = -1105.35155622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.65414193 eV
energy without entropy = 1447.61304926 energy(sigma->0) = 1447.64044437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217533E+04 (-0.1140705E+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 = 14577.05526120
-Hartree energ DENC = -20093.90695546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96634755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05882830
eigenvalues EBANDS = -2322.90267932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.12075447 eV
energy without entropy = 230.06192616 energy(sigma->0) = 230.10114503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5945400E+03 (-0.5913657E+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 = 14577.05526120
-Hartree energ DENC = -20093.90695546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96634755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02727528
eigenvalues EBANDS = -2917.41115516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.41927441 eV
energy without entropy = -364.44654968 energy(sigma->0) = -364.42836617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6881148E+02 (-0.6855856E+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 = 14577.05526120
-Hartree energ DENC = -20093.90695546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96634755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02765736
eigenvalues EBANDS = -2986.22302147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23075864 eV
energy without entropy = -433.25841600 energy(sigma->0) = -433.23997776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1556201E+01 (-0.1553428E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2838230 magnetization
Broyden mixing:
rms(total) = 0.42692E+01 rms(broyden)= 0.42668E+01
rms(prec ) = 0.44293E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20093.90695546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96634755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02801065
eigenvalues EBANDS = -2987.77957580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78695967 eV
energy without entropy = -434.81497033 energy(sigma->0) = -434.79629656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596971E+02 (-0.1494998E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3839580 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20837E+01
rms(prec ) = 0.21227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20522.99417184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26962521
PAW double counting = 10145.39653758 -9999.91163052
entropy T*S EENTRO = 0.03255914
eigenvalues EBANDS = -2532.90713764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81725128 eV
energy without entropy = -388.84981042 energy(sigma->0) = -388.82810432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3478385E+01 (-0.1300920E+01)
number of electron 184.0000092 magnetization
augmentation part 6.0948964 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20665.63603787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.46262730
PAW double counting = 15066.44912178 -14921.68125505
entropy T*S EENTRO = 0.03019077
eigenvalues EBANDS = -2394.26048012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33886640 eV
energy without entropy = -385.36905718 energy(sigma->0) = -385.34892999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454897E+01 (-0.2316959E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1878615 magnetization
Broyden mixing:
rms(total) = 0.43040E+00 rms(broyden)= 0.43035E+00
rms(prec ) = 0.44942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2720 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20739.37199093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45994394
PAW double counting = 17304.59057150 -17160.03617503
entropy T*S EENTRO = 0.02379205
eigenvalues EBANDS = -2322.84707779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88396946 eV
energy without entropy = -383.90776151 energy(sigma->0) = -383.89190015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5718037E+00 (-0.7905172E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1666270 magnetization
Broyden mixing:
rms(total) = 0.11734E+00 rms(broyden)= 0.11720E+00
rms(prec ) = 0.13697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
2.2961 1.0280 1.0280 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20822.69869845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59229134
PAW double counting = 18991.21521917 -18846.96076171
entropy T*S EENTRO = 0.04083294
eigenvalues EBANDS = -2242.79801584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31216575 eV
energy without entropy = -383.35299870 energy(sigma->0) = -383.32577673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5481467E-01 (-0.3155892E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1495487 magnetization
Broyden mixing:
rms(total) = 0.83495E-01 rms(broyden)= 0.83375E-01
rms(prec ) = 0.10081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.2598 1.3086 1.0054 1.0054 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20841.24140377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10832353
PAW double counting = 19063.84878604 -18919.57174710
entropy T*S EENTRO = 0.03431449
eigenvalues EBANDS = -2224.73259107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25735108 eV
energy without entropy = -383.29166557 energy(sigma->0) = -383.26878925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2746659E-01 (-0.6551430E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1495345 magnetization
Broyden mixing:
rms(total) = 0.68624E-01 rms(broyden)= 0.68536E-01
rms(prec ) = 0.84401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.2875 1.2576 0.9793 0.9793 0.9034 0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20853.90409270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32631615
PAW double counting = 19062.56234229 -18918.23588151
entropy T*S EENTRO = 0.04223677
eigenvalues EBANDS = -2212.31777228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22988449 eV
energy without entropy = -383.27212126 energy(sigma->0) = -383.24396341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1125906E-01 (-0.1116101E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1486129 magnetization
Broyden mixing:
rms(total) = 0.56045E-01 rms(broyden)= 0.55926E-01
rms(prec ) = 0.71585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.2935 2.2935 1.0970 1.0970 0.7955 0.7955 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20861.97600175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48293361
PAW double counting = 19075.57326283 -18931.22873012
entropy T*S EENTRO = 0.03803968
eigenvalues EBANDS = -2204.40509648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21862544 eV
energy without entropy = -383.25666511 energy(sigma->0) = -383.23130533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2409311E-01 (-0.5081646E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1491260 magnetization
Broyden mixing:
rms(total) = 0.58459E-01 rms(broyden)= 0.58378E-01
rms(prec ) = 0.67767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.6008 2.6008 1.1261 1.1261 0.9562 0.7086 0.7086 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20887.34945240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89449703
PAW double counting = 19061.45003588 -18917.03233702
entropy T*S EENTRO = 0.04109053
eigenvalues EBANDS = -2179.49533315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19453232 eV
energy without entropy = -383.23562286 energy(sigma->0) = -383.20822917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.3816668E-02 (-0.1162931E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1443701 magnetization
Broyden mixing:
rms(total) = 0.48707E-01 rms(broyden)= 0.48555E-01
rms(prec ) = 0.57369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.6876 2.6876 1.0732 1.0732 0.9149 0.9149 0.6932 0.6932 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20899.55836580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06038058
PAW double counting = 19039.01213935 -18894.57003104
entropy T*S EENTRO = 0.03794162
eigenvalues EBANDS = -2167.46974715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19071566 eV
energy without entropy = -383.22865727 energy(sigma->0) = -383.20336286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1545450E-06 (-0.4505063E-02)
number of electron 184.0000090 magnetization
augmentation part 6.1437624 magnetization
Broyden mixing:
rms(total) = 0.20053E-01 rms(broyden)= 0.19873E-01
rms(prec ) = 0.26872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
3.3576 2.5122 1.1811 1.1811 1.0439 1.0439 0.7844 0.6531 0.6531 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20906.63458862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15532199
PAW double counting = 19031.96609968 -18887.52102502
entropy T*S EENTRO = 0.04054390
eigenvalues EBANDS = -2160.49403454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19071581 eV
energy without entropy = -383.23125971 energy(sigma->0) = -383.20423044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9327563E-02 (-0.5020214E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1421154 magnetization
Broyden mixing:
rms(total) = 0.16236E-01 rms(broyden)= 0.16234E-01
rms(prec ) = 0.20427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
3.7284 2.4646 1.8886 1.1207 1.1207 0.6799 0.6799 0.9164 0.9164 0.7926
0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20918.19328317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26084133
PAW double counting = 19009.19842436 -18864.74361337
entropy T*S EENTRO = 0.03951983
eigenvalues EBANDS = -2149.05889914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20004337 eV
energy without entropy = -383.23956320 energy(sigma->0) = -383.21321665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1093212E-01 (-0.3766611E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1420475 magnetization
Broyden mixing:
rms(total) = 0.80330E-02 rms(broyden)= 0.79882E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
4.4468 2.4406 2.1490 1.0960 1.0960 1.1306 1.1306 0.6835 0.6835 0.7518
0.7518 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20925.90207106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30959773
PAW double counting = 19000.68639430 -18856.23164636
entropy T*S EENTRO = 0.03926984
eigenvalues EBANDS = -2141.40948674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21097549 eV
energy without entropy = -383.25024533 energy(sigma->0) = -383.22406544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8608337E-02 (-0.1805194E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1430471 magnetization
Broyden mixing:
rms(total) = 0.50801E-02 rms(broyden)= 0.50751E-02
rms(prec ) = 0.68499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
5.3548 2.5159 2.5159 0.6871 0.6871 1.1286 1.1286 0.9886 0.9886 0.9123
0.8301 0.8301 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20930.45323010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31986564
PAW double counting = 18995.61060011 -18851.15093570
entropy T*S EENTRO = 0.03942804
eigenvalues EBANDS = -2136.88227862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21958383 eV
energy without entropy = -383.25901186 energy(sigma->0) = -383.23272651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6437683E-02 (-0.4273287E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1427640 magnetization
Broyden mixing:
rms(total) = 0.48440E-02 rms(broyden)= 0.48418E-02
rms(prec ) = 0.59228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
5.9815 2.7472 2.4684 1.2436 1.0953 1.0953 1.1507 1.1507 0.6836 0.6836
0.8477 0.8477 0.7122 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20933.15821156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32884636
PAW double counting = 18997.05457913 -18852.59534837
entropy T*S EENTRO = 0.03948462
eigenvalues EBANDS = -2134.19233849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22602151 eV
energy without entropy = -383.26550613 energy(sigma->0) = -383.23918305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6100836E-02 (-0.3220986E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1424845 magnetization
Broyden mixing:
rms(total) = 0.33884E-02 rms(broyden)= 0.33854E-02
rms(prec ) = 0.42094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
6.7211 3.1877 2.2958 2.1605 1.2216 1.2216 0.6838 0.6838 1.0030 1.0030
0.9463 0.9463 0.7386 0.7386 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20934.38331747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32432831
PAW double counting = 19002.06131190 -18857.60175659
entropy T*S EENTRO = 0.03956993
eigenvalues EBANDS = -2132.96922522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23212235 eV
energy without entropy = -383.27169228 energy(sigma->0) = -383.24531232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6945210E-02 (-0.4933823E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1422609 magnetization
Broyden mixing:
rms(total) = 0.21694E-02 rms(broyden)= 0.21665E-02
rms(prec ) = 0.25565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
7.1312 3.5804 2.3713 2.3713 1.0579 1.0579 1.0938 1.0938 1.1055 1.1055
0.6835 0.6835 0.7938 0.7938 0.7518 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.22919522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31243320
PAW double counting = 19008.50577963 -18864.04550993
entropy T*S EENTRO = 0.03947286
eigenvalues EBANDS = -2132.11901490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23906756 eV
energy without entropy = -383.27854042 energy(sigma->0) = -383.25222518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2012502E-02 (-0.1088023E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1420643 magnetization
Broyden mixing:
rms(total) = 0.19025E-02 rms(broyden)= 0.18992E-02
rms(prec ) = 0.21530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
7.4220 3.8711 2.3966 2.3966 1.3898 1.3898 1.1287 1.1287 0.6838 0.6838
0.3644 1.0126 1.0126 0.8516 0.8516 0.7857 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.49584752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31022255
PAW double counting = 19009.19566727 -18864.73538015
entropy T*S EENTRO = 0.03936613
eigenvalues EBANDS = -2131.85207514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24108006 eV
energy without entropy = -383.28044619 energy(sigma->0) = -383.25420210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1498594E-02 (-0.7912886E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1422516 magnetization
Broyden mixing:
rms(total) = 0.10279E-02 rms(broyden)= 0.10246E-02
rms(prec ) = 0.11831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
7.8215 4.4202 2.4969 2.4969 1.3904 1.3904 1.1250 1.1250 0.6838 0.6838
1.1563 1.0236 1.0236 0.3644 0.8487 0.8487 0.7408 0.7336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.57677532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30586951
PAW double counting = 19006.90773199 -18862.44747796
entropy T*S EENTRO = 0.03934689
eigenvalues EBANDS = -2131.76824055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24257865 eV
energy without entropy = -383.28192554 energy(sigma->0) = -383.25569428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6122211E-03 (-0.1917117E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1422185 magnetization
Broyden mixing:
rms(total) = 0.74874E-03 rms(broyden)= 0.74863E-03
rms(prec ) = 0.86660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
8.0265 4.5350 2.5928 2.5928 1.6001 1.6001 1.1916 1.1916 0.6838 0.6838
0.3644 1.0743 1.0743 1.0410 0.9461 0.9461 0.7745 0.7745 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.65941551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30593113
PAW double counting = 19007.72625696 -18863.26611897
entropy T*S EENTRO = 0.03935039
eigenvalues EBANDS = -2131.68616168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24319087 eV
energy without entropy = -383.28254127 energy(sigma->0) = -383.25630767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3872941E-03 (-0.1691654E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1422326 magnetization
Broyden mixing:
rms(total) = 0.64666E-03 rms(broyden)= 0.64610E-03
rms(prec ) = 0.74222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
8.2538 5.1243 2.8130 2.5426 1.8838 1.1952 1.1952 1.3398 1.3398 0.6838
0.6838 0.3644 1.0382 1.0382 0.9530 0.9530 0.8267 0.8267 0.7926 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.70703781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30601877
PAW double counting = 19007.04529111 -18862.58499871
entropy T*S EENTRO = 0.03936246
eigenvalues EBANDS = -2131.63918078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24357817 eV
energy without entropy = -383.28294062 energy(sigma->0) = -383.25669899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2332393E-03 (-0.7775341E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1422082 magnetization
Broyden mixing:
rms(total) = 0.27564E-03 rms(broyden)= 0.27418E-03
rms(prec ) = 0.32839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
8.4127 5.2941 2.9932 2.4258 2.2579 1.2779 1.2779 0.6838 0.6838 0.3644
1.1437 1.1437 1.1480 1.1480 1.0997 0.8982 0.8982 0.8136 0.8136 0.8159
0.6892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.73235575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30621589
PAW double counting = 19006.79709708 -18862.33698288
entropy T*S EENTRO = 0.03938784
eigenvalues EBANDS = -2131.61414039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24381141 eV
energy without entropy = -383.28319925 energy(sigma->0) = -383.25694069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9044438E-04 (-0.3247256E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1422029 magnetization
Broyden mixing:
rms(total) = 0.22733E-03 rms(broyden)= 0.22691E-03
rms(prec ) = 0.27001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
8.5176 5.6814 3.2002 2.5447 2.0393 1.8471 1.2194 1.2194 0.6838 0.6838
1.1380 1.1380 0.3644 1.1881 1.1881 1.1193 0.9063 0.9063 0.8561 0.8046
0.8046 0.7073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.74640315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30626666
PAW double counting = 19006.70211183 -18862.24199406
entropy T*S EENTRO = 0.03939037
eigenvalues EBANDS = -2131.60024030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24390185 eV
energy without entropy = -383.28329222 energy(sigma->0) = -383.25703197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8780459E-04 (-0.2483754E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1422150 magnetization
Broyden mixing:
rms(total) = 0.12340E-03 rms(broyden)= 0.12335E-03
rms(prec ) = 0.15175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
8.6587 6.0476 3.5550 2.5389 2.4255 1.7995 1.2252 1.2252 1.4733 0.6838
0.6838 1.1107 1.1107 0.3644 1.0802 1.0802 0.9216 0.9216 0.9820 0.8125
0.8125 0.8373 0.7068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.75258302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30591265
PAW double counting = 19006.75081929 -18862.29064172
entropy T*S EENTRO = 0.03938571
eigenvalues EBANDS = -2131.59384936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24398966 eV
energy without entropy = -383.28337537 energy(sigma->0) = -383.25711823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3537038E-04 (-0.1474956E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1422050 magnetization
Broyden mixing:
rms(total) = 0.79189E-04 rms(broyden)= 0.79021E-04
rms(prec ) = 0.96317E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
8.6701 6.3883 3.9374 2.6147 2.4677 1.9118 1.9118 1.2172 1.2172 1.1613
1.1613 0.6838 0.6838 1.2189 1.1406 1.1406 0.3644 0.8974 0.8974 0.8178
0.8178 0.8826 0.8452 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.76366802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30604941
PAW double counting = 19006.81428593 -18862.35415363
entropy T*S EENTRO = 0.03938162
eigenvalues EBANDS = -2131.58288713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24402503 eV
energy without entropy = -383.28340665 energy(sigma->0) = -383.25715223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2345599E-04 (-0.9057033E-07)
number of electron 184.0000090 magnetization
augmentation part 6.1421968 magnetization
Broyden mixing:
rms(total) = 0.45598E-04 rms(broyden)= 0.45484E-04
rms(prec ) = 0.56033E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
8.7848 6.6368 4.3214 2.7427 2.4382 2.1932 1.5652 1.5652 1.2115 1.2115
0.6838 0.6838 1.1358 1.1358 1.1644 1.1644 0.3644 0.9869 0.9869 0.8603
0.8603 0.8082 0.8082 0.8203 0.7087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.77243902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30616966
PAW double counting = 19006.77662542 -18862.31652348
entropy T*S EENTRO = 0.03937684
eigenvalues EBANDS = -2131.57422470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24404848 eV
energy without entropy = -383.28342532 energy(sigma->0) = -383.25717409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8924168E-05 (-0.4375095E-07)
number of electron 184.0000090 magnetization
augmentation part 6.1421968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14577.05526120
-Hartree energ DENC = -20935.77540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30612269
PAW double counting = 19006.82484198 -18862.36472553
entropy T*S EENTRO = 0.03937799
eigenvalues EBANDS = -2131.57123560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24405741 eV
energy without entropy = -383.28343539 energy(sigma->0) = -383.25718340
--------------------------------------------------------------------------------------------------------
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 -57.5280 2 -57.4046 3 -57.9461 4 -57.7045 5 -57.4750
6 -58.0250 7 -93.0225 8 -93.4711 9 -92.9325 10 -92.7140
11 -92.7270 12 -93.1717 13 -93.6118 14 -93.1787 15 -92.7994
16 -92.8710 17 -79.3719 18 -79.6481 19 -80.3961 20 -80.2021
21 -79.5662 22 -79.8929 23 -80.4817 24 -80.3085 25 -71.8888
26 -72.1594 27 -72.1434 28 -71.9648 29 -72.5110 30 -72.1912
31 -41.6786 32 -41.5737 33 -43.4340 34 -41.2001 35 -41.1630
36 -41.2577 37 -41.7434 38 -41.7816 39 -41.7115 40 -44.7328
41 -44.6608 42 -39.5974 43 -39.7206 44 -39.6359 45 -39.7158
46 -39.6663 47 -39.7738 48 -42.8618 49 -42.8988 50 -42.6951
51 -42.9348 52 -41.8530 53 -41.7209 54 -43.6218 55 -41.3660
56 -41.2267 57 -41.4213 58 -41.8041 59 -41.8356 60 -41.7667
61 -44.8105 62 -44.7381 63 -39.9047 64 -39.8977 65 -39.8290
66 -39.7504 67 -39.7801 68 -39.8024 69 -43.0492 70 -43.0131
71 -42.9735 72 -43.0337
E-fermi : -5.1168 XC(G=0): -1.0307 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0546 2.00000
2 -24.9697 2.00000
3 -24.5217 2.00000
4 -24.4195 2.00000
5 -24.2187 2.00000
6 -24.0502 2.00000
7 -23.7139 2.00000
8 -23.5305 2.00000
9 -20.6178 2.00000
10 -20.5445 2.00000
11 -20.3527 2.00000
12 -20.2803 2.00000
13 -19.5535 2.00000
14 -19.4406 2.00000
15 -17.3050 2.00000
16 -17.2107 2.00000
17 -16.8237 2.00000
18 -16.6871 2.00000
19 -16.3783 2.00000
20 -16.2631 2.00000
21 -13.7467 2.00000
22 -13.5511 2.00000
23 -13.4328 2.00000
24 -13.1525 2.00000
25 -12.8066 2.00000
26 -12.7799 2.00000
27 -12.5561 2.00000
28 -12.4604 2.00000
29 -12.2936 2.00000
30 -12.0880 2.00000
31 -11.7776 2.00000
32 -11.5632 2.00000
33 -11.4587 2.00000
34 -11.3885 2.00000
35 -11.2647 2.00000
36 -11.2061 2.00000
37 -10.6111 2.00000
38 -10.4683 2.00000
39 -10.2774 2.00000
40 -10.1583 2.00000
41 -10.0125 2.00000
42 -9.9125 2.00000
43 -9.8409 2.00000
44 -9.7604 2.00000
45 -9.6671 2.00000
46 -9.6315 2.00000
47 -9.5348 2.00000
48 -9.4922 2.00000
49 -9.3822 2.00000
50 -9.3131 2.00000
51 -9.2539 2.00000
52 -9.2412 2.00000
53 -9.0915 2.00000
54 -9.0659 2.00000
55 -9.0346 2.00000
56 -8.8939 2.00000
57 -8.8214 2.00000
58 -8.6852 2.00000
59 -8.6592 2.00000
60 -8.6158 2.00000
61 -8.4781 2.00000
62 -8.3871 2.00000
63 -8.2335 2.00000
64 -8.1699 2.00000
65 -8.1399 2.00000
66 -8.0299 2.00000
67 -7.9294 2.00000
68 -7.8793 2.00000
69 -7.8718 2.00000
70 -7.7648 2.00000
71 -7.5400 2.00000
72 -7.5148 2.00000
73 -7.4609 2.00000
74 -7.3453 2.00000
75 -7.2160 2.00000
76 -7.1340 2.00000
77 -7.0864 2.00000
78 -7.0013 2.00000
79 -6.9071 2.00000
80 -6.7945 2.00000
81 -6.7800 2.00000
82 -6.6758 2.00000
83 -6.6715 2.00000
84 -6.5291 2.00000
85 -6.1370 2.00000
86 -6.0458 2.00000
87 -5.9187 2.00000
88 -5.7321 2.00012
89 -5.5946 2.00375
90 -5.3760 2.06949
91 -5.2948 2.01937
92 -5.2533 1.90727
93 -0.8412 -0.00000
94 -0.7427 -0.00000
95 -0.4332 -0.00000
96 -0.3001 -0.00000
97 -0.1949 -0.00000
98 -0.1269 -0.00000
99 -0.0487 -0.00000
100 -0.0161 -0.00000
101 0.1648 -0.00000
102 0.2286 0.00000
103 0.2429 0.00000
104 0.3451 0.00000
105 0.3836 0.00000
106 0.4037 0.00000
107 0.5075 0.00000
108 0.5292 0.00000
109 0.5378 0.00000
110 0.6125 0.00000
111 0.6207 0.00000
112 0.6706 0.00000
113 0.6935 0.00000
114 0.7055 0.00000
115 0.7573 0.00000
116 0.7826 0.00000
117 0.8105 0.00000
118 0.8227 0.00000
119 0.8579 0.00000
120 0.8751 0.00000
121 0.8990 0.00000
122 0.9153 0.00000
123 0.9667 0.00000
124 1.0409 0.00000
125 1.0571 0.00000
126 1.0822 0.00000
127 1.1020 0.00000
128 1.1113 0.00000
129 1.1505 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.013 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.003 0.004 0.005 -0.002 8.428 -0.010 0.003 -18.626
total augmentation occupancy for first ion, spin component: 1
7.299 -3.100 0.097 0.195 -0.031 0.014 0.031 -0.005
-3.100 1.344 -0.073 -0.155 0.033 -0.008 -0.017 0.003
0.097 -0.073 1.592 -0.000 -0.008 0.138 -0.003 0.005
0.195 -0.155 -0.000 1.589 0.003 -0.003 0.132 -0.002
-0.031 0.033 -0.008 0.003 1.613 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 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 4834.72764 4168.68355 5573.63133 620.26674 -474.33566 1257.69970
Hartree 6817.99377 6290.66533 7827.11657 544.11074 -407.97116 1229.78503
E(xc) -723.87696 -724.22404 -724.11493 0.17671 -0.29512 -0.19964
Local -13638.48685-12449.58970-15373.51275 -1161.01021 862.86096 -2493.35497
n-local -65.03270 -61.73069 -63.95423 -0.71507 0.91192 -1.17449
augment 10.80395 10.24196 9.96939 -0.28559 1.37757 0.01337
Kinetic 2743.33887 2741.80821 2726.92083 -1.71644 16.95725 8.22902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7695506 -11.3826325 -11.1810490 0.8268744 -0.4942405 0.9980232
in kB -1.3831331 -2.0263329 -1.9904470 0.1471999 -0.0879845 0.1776678
external PRESSURE = -1.7999710 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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-.373E+02 -.872E+02 -.744E+02 0.376E+02 0.928E+02 0.804E+02 -.339E+00 -.567E+01 -.601E+01 -.292E-05 -.700E-04 -.309E-04
-.461E+02 0.149E+02 0.521E+02 0.468E+02 -.150E+02 -.551E+02 -.650E+00 0.163E+00 0.299E+01 0.101E-04 -.730E-05 -.114E-05
-.717E+02 0.272E+02 -.189E+02 0.742E+02 -.282E+02 0.206E+02 -.245E+01 0.879E+00 -.171E+01 -.431E-05 -.101E-04 -.505E-05
0.362E+02 0.447E+02 -.127E-01 -.389E+02 -.460E+02 0.102E+01 0.262E+01 0.135E+01 -.984E+00 0.209E-04 -.140E-05 0.322E-05
0.562E+01 0.134E+01 0.527E+02 -.614E+01 0.360E+00 -.551E+02 0.527E+00 -.175E+01 0.247E+01 0.244E-04 -.128E-04 0.136E-04
0.357E+02 -.188E+01 -.284E+02 -.381E+02 0.388E+01 0.286E+02 0.238E+01 -.197E+01 -.240E+00 0.216E-04 -.107E-04 -.807E-05
0.172E+02 0.579E+02 -.248E+02 -.182E+02 -.606E+02 0.252E+02 0.108E+01 0.282E+01 -.350E+00 0.196E-04 0.289E-05 -.258E-04
-.280E+02 -.557E+02 -.567E+02 0.291E+02 0.617E+02 0.583E+02 -.122E+01 -.652E+01 -.175E+01 0.991E-05 0.251E-05 -.149E-04
-.755E+02 0.558E+02 -.458E+02 0.803E+02 -.592E+02 0.472E+02 -.538E+01 0.379E+01 -.153E+01 0.132E-04 -.323E-05 -.272E-04
-.705E+02 0.115E+02 0.655E+02 0.759E+02 -.986E+01 -.705E+02 -.520E+01 -.158E+01 0.488E+01 -.584E-04 0.186E-04 0.674E-04
-.341E+02 0.851E+02 -.318E+02 0.361E+02 -.911E+02 0.363E+02 -.188E+01 0.569E+01 -.430E+01 -.300E-04 0.100E-03 -.289E-04
-----------------------------------------------------------------------------------------------
0.300E+02 -.526E+02 -.329E+02 -.284E-13 -.213E-12 0.199E-12 -.300E+02 0.526E+02 0.329E+02 0.803E-03 -.137E-02 0.272E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43328 10.53957 4.85698 -0.110131 0.006973 0.010022
7.98721 7.92354 4.15212 -0.054270 -0.042377 -0.027955
4.08700 9.11002 3.38697 -0.040368 -0.001627 -0.010391
19.56228 12.82440 7.32172 -0.071785 -0.024871 -0.019949
16.74683 11.63254 7.64547 -0.028290 -0.464292 -0.071163
17.89698 15.51722 7.30938 0.048395 -0.016901 -0.010178
8.03495 9.78566 4.23695 0.119436 0.037311 0.139359
5.03005 10.70517 3.65333 -0.010152 0.019212 0.001661
10.74420 10.78332 5.37622 0.135499 0.042173 -0.069656
13.31766 9.44403 5.21196 0.076561 -0.047897 0.169045
11.20003 8.42272 7.24946 -0.005812 0.093576 -0.044764
18.35011 11.53089 6.71103 -0.284483 0.211298 -0.198902
19.35623 14.54362 6.63092 -0.074494 0.003636 0.007292
19.13379 8.44528 6.55697 -0.093036 -0.182314 -0.190766
17.14967 6.43120 5.49488 0.143701 -0.208118 -0.339050
17.00860 7.33578 8.41883 -0.551576 -0.349436 -0.770614
8.42055 10.40122 2.75290 -0.028633 0.048275 -0.032801
9.20049 10.23999 5.32394 -0.413570 -0.118866 -0.087590
5.75148 11.24455 2.24051 0.018312 -0.027619 0.052349
3.96265 11.90961 4.09225 0.005944 0.001672 -0.036966
17.99271 11.71215 5.09609 0.181772 -0.011729 0.099202
18.91802 10.01609 6.97787 0.130511 -0.082395 0.066768
19.19751 14.30446 4.98180 0.057063 -0.017534 -0.027232
20.75382 15.42336 6.83687 0.055294 0.150399 0.035208
11.75323 9.48356 5.96103 -0.018115 -0.100033 -0.003118
10.34319 9.19492 8.53051 -0.063732 -0.012928 -0.043736
13.71722 11.12094 5.07143 0.775080 -0.063751 -0.264565
17.74401 7.42063 6.81059 0.136822 0.254372 0.385455
18.05043 7.70870 9.70106 1.347620 0.381747 0.938465
18.18262 5.15925 4.91046 -0.443060 0.489715 0.023327
6.08866 9.97658 5.74127 -0.007780 -0.000095 0.003786
6.68013 11.55645 5.21130 0.001267 -0.010945 -0.013480
7.67633 10.85328 2.30363 0.007679 -0.015386 -0.004685
7.82275 7.45689 5.13417 0.002995 0.014987 0.018800
8.93461 7.53678 3.74859 0.021870 0.004413 0.001771
7.18354 7.59356 3.47470 0.012922 -0.021612 0.010567
3.29120 9.24209 2.63734 -0.003192 -0.018634 0.003471
3.61701 8.76797 4.32325 -0.003848 -0.003257 -0.014300
4.74570 8.30109 3.03674 0.010667 0.022729 -0.002710
5.18509 11.70024 1.59923 -0.022112 0.024443 -0.036668
3.11552 11.63941 4.47596 -0.038760 -0.001496 0.012107
11.22774 11.18798 4.02899 -0.149734 -0.001628 -0.002051
10.76429 11.94913 6.31637 0.012502 -0.045915 -0.035518
14.20912 8.61039 6.07517 0.050135 -0.085737 0.038139
13.38936 8.87394 3.82827 -0.102020 0.022061 0.034519
10.25854 7.42030 6.68231 -0.046291 -0.064049 0.000539
12.40049 7.76142 7.83190 0.035404 0.007864 -0.030139
9.39336 9.52071 8.36810 -0.031546 -0.014834 -0.017510
10.81449 9.80960 9.18762 0.086444 0.020492 0.027458
14.64494 11.32740 4.67865 -0.281321 0.139966 0.012338
13.57795 11.66958 5.91353 0.099932 0.158501 0.229090
19.39810 12.85011 8.41142 0.113269 0.088076 0.091855
20.61315 12.52685 7.16277 -0.063919 -0.021493 -0.067014
18.41260 12.48700 4.66852 -0.035571 0.003040 0.070946
16.84013 11.61376 8.74182 0.026277 -0.008020 -0.064125
16.22495 10.70974 7.32556 -0.223212 0.209763 0.191922
16.14870 12.49465 7.34441 -0.166018 0.179774 -0.013028
17.86323 16.52623 6.86855 0.037973 -0.008156 -0.023935
17.95192 15.63926 8.40180 0.030444 -0.021174 0.034552
16.93264 15.03798 7.08462 0.034104 -0.072617 -0.021137
19.41779 15.04142 4.39018 -0.008792 0.008937 0.029048
20.76521 16.08195 7.54947 0.016415 -0.013712 -0.057971
19.45032 8.34355 5.09781 0.042877 -0.003991 0.029054
20.29938 8.01497 7.37194 0.057779 -0.112788 0.035357
15.89898 5.79098 5.99256 -0.002944 0.028274 0.022849
16.90491 7.29006 4.29388 0.005873 -0.049763 0.098485
15.87648 8.30013 8.53374 0.011151 0.030849 -0.015503
16.49621 5.93449 8.58354 0.089859 0.122745 -0.000832
18.24156 8.69210 9.95255 -0.172916 -0.592427 -0.152423
18.88285 7.13120 9.92309 -0.657315 0.393250 -0.195208
18.91400 5.38101 4.24685 0.161779 0.036476 -0.132230
18.44962 4.38943 5.50449 0.107175 -0.296581 0.225055
-----------------------------------------------------------------------------------
total drift: 0.015227 -0.021524 0.017976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2440574062 eV
energy without entropy= -383.2834353945 energy(sigma->0) = -383.25718340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.180
5 0.673 1.510 0.017 2.200
6 0.671 1.502 0.017 2.190
7 0.668 0.963 0.334 1.965
8 0.673 0.960 0.319 1.952
9 0.679 0.969 0.274 1.922
10 0.682 0.989 0.239 1.911
11 0.679 0.981 0.235 1.895
12 0.667 0.966 0.339 1.972
13 0.672 0.957 0.318 1.946
14 0.673 0.964 0.274 1.911
15 0.678 0.976 0.233 1.887
16 0.680 0.986 0.242 1.908
17 1.244 2.950 0.010 4.204
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.199
22 1.234 2.983 0.005 4.221
23 1.241 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.973 2.201 0.006 3.180
26 0.963 2.237 0.014 3.214
27 0.973 2.221 0.015 3.209
28 0.974 2.190 0.006 3.170
29 0.963 2.229 0.013 3.205
30 0.963 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.161
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 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.151
46 0.153 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 0.166
50 0.158 0.004 0.000 0.162
51 0.162 0.004 0.000 0.167
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.162
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.157 0.004 0.000 0.161
70 0.156 0.004 0.000 0.160
71 0.162 0.004 0.000 0.167
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.11 55.79 3.05 91.95
total amount of memory used by VASP MPI-rank0 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 680.141
User time (sec): 606.908
System time (sec): 73.232
Elapsed time (sec): 682.232
Maximum memory used (kb): 1293336.
Average memory used (kb): N/A
Minor page faults: 369808
Major page faults: 0
Voluntary context switches: 12643