iterations/neb0_image05_iter60_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 10:35:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.455 0.226- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87
5 0.559 0.581 0.512- 57 1.10 56 1.10 55 1.11 12 1.85
6 0.596 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.268 0.489 0.283- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.358 0.539 0.359- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.444 0.472 0.346- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.374 0.421 0.483- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.612 0.577 0.448- 22 1.65 21 1.65 5 1.85 4 1.87
13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.571 0.322 0.365- 66 1.48 65 1.49 30 1.74 28 1.77
16 0.567 0.366 0.561- 68 1.49 67 1.50 29 1.70 28 1.77
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.65 7 1.65
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 0.599 0.586 0.342- 54 0.97 12 1.65
22 0.631 0.501 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.455- 62 0.98 13 1.67
25 0.392 0.474 0.397- 10 1.74 9 1.75 11 1.75
26 0.345 0.459 0.569- 49 1.02 48 1.02 11 1.73
27 0.455 0.557 0.334- 50 1.03 51 1.03 10 1.73
28 0.591 0.371 0.454- 14 1.74 16 1.77 15 1.77
29 0.602 0.386 0.647- 69 1.03 70 1.04 16 1.70
30 0.606 0.258 0.327- 72 1.01 71 1.02 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 0.343- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.240 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 0.203- 3 1.10
40 0.173 0.585 0.107- 19 0.97
41 0.104 0.582 0.299- 20 0.97
42 0.374 0.559 0.269- 9 1.48
43 0.359 0.598 0.422- 9 1.50
44 0.473 0.432 0.404- 10 1.48
45 0.446 0.442 0.254- 10 1.51
46 0.342 0.371 0.446- 11 1.49
47 0.413 0.388 0.523- 11 1.50
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.491 0.613- 26 1.02
50 0.487 0.564 0.312- 27 1.03
51 0.450 0.584 0.392- 27 1.03
52 0.647 0.643 0.560- 4 1.10
53 0.688 0.627 0.478- 4 1.11
54 0.613 0.624 0.311- 21 0.97
55 0.563 0.582 0.585- 5 1.11
56 0.543 0.535 0.490- 5 1.10
57 0.539 0.624 0.491- 5 1.10
58 0.595 0.827 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 0.292- 23 0.97
62 0.692 0.804 0.503- 24 0.98
63 0.648 0.417 0.340- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.563 0.364 0.286- 15 1.48
67 0.529 0.415 0.569- 16 1.50
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.663- 29 1.03
70 0.629 0.356 0.661- 29 1.04
71 0.630 0.269 0.283- 30 1.02
72 0.615 0.219 0.366- 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)
0.214499630 0.526995860 0.323692530
0.266320400 0.396050840 0.277078770
0.136408950 0.455457680 0.225951400
0.652861850 0.640924650 0.487876320
0.559188060 0.581284230 0.511618520
0.596419360 0.775980710 0.487006500
0.268203780 0.489367380 0.282863420
0.167817790 0.535169620 0.243739480
0.358488550 0.539447950 0.358517470
0.443855670 0.472491320 0.346109490
0.373556180 0.421146810 0.482766480
0.611841370 0.577206170 0.447820660
0.645278930 0.727077200 0.441916250
0.637678390 0.422326360 0.436871410
0.571254520 0.321630040 0.365064190
0.566983210 0.366297100 0.561217320
0.280814990 0.519558670 0.183341060
0.306789200 0.512119880 0.354978880
0.191754820 0.562294900 0.149433870
0.132222520 0.595344840 0.273369530
0.599152440 0.586219370 0.341580870
0.630826380 0.501024400 0.465164420
0.639704340 0.715443670 0.331854290
0.691989510 0.771486230 0.455261720
0.391815720 0.474000850 0.397272010
0.344875610 0.459440740 0.569231820
0.455291700 0.556747880 0.334433980
0.591435310 0.371295390 0.454269980
0.601713580 0.385707170 0.646775540
0.605720320 0.257911230 0.327135140
0.203136770 0.498945280 0.382755490
0.222842180 0.577738830 0.347470060
0.256034920 0.542653710 0.153633630
0.260775580 0.372626950 0.342542710
0.297911700 0.376696430 0.250037620
0.239540330 0.379710590 0.231826180
0.109907910 0.462132170 0.176106570
0.120714940 0.438454840 0.288267600
0.158185510 0.414830010 0.202651400
0.172839450 0.585033890 0.106879530
0.104006870 0.581656430 0.298722460
0.374460080 0.559230030 0.269306980
0.358844960 0.597561920 0.421570130
0.473332150 0.431885880 0.403692790
0.446103260 0.441757750 0.253981100
0.341917250 0.370730170 0.445809440
0.413491300 0.387871580 0.522620560
0.313173570 0.476168340 0.558189560
0.360349380 0.490707510 0.612861880
0.487181860 0.564410020 0.311942960
0.449788130 0.584120140 0.391762610
0.646602130 0.642503550 0.560389280
0.688304660 0.627198130 0.477703550
0.613281800 0.623761120 0.311330510
0.562519670 0.582268340 0.585364580
0.542771530 0.534555970 0.490368090
0.538760320 0.624092080 0.490702750
0.595254330 0.826637670 0.457755340
0.598302160 0.782153740 0.559955030
0.564148460 0.752080240 0.472172160
0.647183770 0.752056860 0.292030600
0.692111780 0.804337200 0.503294520
0.648174490 0.417284950 0.339981950
0.676656410 0.401016480 0.491502020
0.529744960 0.289402020 0.399580320
0.563449660 0.364496620 0.286201680
0.529029140 0.414888700 0.569006190
0.549736330 0.296892920 0.571923910
0.607775720 0.434862030 0.663270370
0.629312610 0.356292950 0.661272690
0.630360920 0.268940460 0.282784490
0.614895760 0.219209180 0.366373510
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)
0.21449963 0.52699586 0.32369253
0.26632040 0.39605084 0.27707877
0.13640895 0.45545768 0.22595140
0.65286185 0.64092465 0.48787632
0.55918806 0.58128423 0.51161852
0.59641936 0.77598071 0.48700650
0.26820378 0.48936738 0.28286342
0.16781779 0.53516962 0.24373948
0.35848855 0.53944795 0.35851747
0.44385567 0.47249132 0.34610949
0.37355618 0.42114681 0.48276648
0.61184137 0.57720617 0.44782066
0.64527893 0.72707720 0.44191625
0.63767839 0.42232636 0.43687141
0.57125452 0.32163004 0.36506419
0.56698321 0.36629710 0.56121732
0.28081499 0.51955867 0.18334106
0.30678920 0.51211988 0.35497888
0.19175482 0.56229490 0.14943387
0.13222252 0.59534484 0.27336953
0.59915244 0.58621937 0.34158087
0.63082638 0.50102440 0.46516442
0.63970434 0.71544367 0.33185429
0.69198951 0.77148623 0.45526172
0.39181572 0.47400085 0.39727201
0.34487561 0.45944074 0.56923182
0.45529170 0.55674788 0.33443398
0.59143531 0.37129539 0.45426998
0.60171358 0.38570717 0.64677554
0.60572032 0.25791123 0.32713514
0.20313677 0.49894528 0.38275549
0.22284218 0.57773883 0.34747006
0.25603492 0.54265371 0.15363363
0.26077558 0.37262695 0.34254271
0.29791170 0.37669643 0.25003762
0.23954033 0.37971059 0.23182618
0.10990791 0.46213217 0.17610657
0.12071494 0.43845484 0.28826760
0.15818551 0.41483001 0.20265140
0.17283945 0.58503389 0.10687953
0.10400687 0.58165643 0.29872246
0.37446008 0.55923003 0.26930698
0.35884496 0.59756192 0.42157013
0.47333215 0.43188588 0.40369279
0.44610326 0.44175775 0.25398110
0.34191725 0.37073017 0.44580944
0.41349130 0.38787158 0.52262056
0.31317357 0.47616834 0.55818956
0.36034938 0.49070751 0.61286188
0.48718186 0.56441002 0.31194296
0.44978813 0.58412014 0.39176261
0.64660213 0.64250355 0.56038928
0.68830466 0.62719813 0.47770355
0.61328180 0.62376112 0.31133051
0.56251967 0.58226834 0.58536458
0.54277153 0.53455597 0.49036809
0.53876032 0.62409208 0.49070275
0.59525433 0.82663767 0.45775534
0.59830216 0.78215374 0.55995503
0.56414846 0.75208024 0.47217216
0.64718377 0.75205686 0.29203060
0.69211178 0.80433720 0.50329452
0.64817449 0.41728495 0.33998195
0.67665641 0.40101648 0.49150202
0.52974496 0.28940202 0.39958032
0.56344966 0.36449662 0.28620168
0.52902914 0.41488870 0.56900619
0.54973633 0.29689292 0.57192391
0.60777572 0.43486203 0.66327037
0.62931261 0.35629295 0.66127269
0.63036092 0.26894046 0.28278449
0.61489576 0.21920918 0.36637351
position of ions in cartesian coordinates (Angst):
6.43498890 10.53991720 4.85538795
7.98961200 7.92101680 4.15618155
4.09226850 9.10915360 3.38927100
19.58585550 12.81849300 7.31814480
16.77564180 11.62568460 7.67427780
17.89258080 15.51961420 7.30509750
8.04611340 9.78734760 4.24295130
5.03453370 10.70339240 3.65609220
10.75465650 10.78895900 5.37776205
13.31567010 9.44982640 5.19164235
11.20668540 8.42293620 7.24149720
18.35524110 11.54412340 6.71730990
19.35836790 14.54154400 6.62874375
19.13035170 8.44652720 6.55307115
17.13763560 6.43260080 5.47596285
17.00949630 7.32594200 8.41825980
8.42444970 10.39117340 2.75011590
9.20367600 10.24239760 5.32468320
5.75264460 11.24589800 2.24150805
3.96667560 11.90689680 4.10054295
17.97457320 11.72438740 5.12371305
18.92479140 10.02048800 6.97746630
19.19113020 14.30887340 4.97781435
20.75968530 15.42972460 6.82892580
11.75447160 9.48001700 5.95908015
10.34626830 9.18881480 8.53847730
13.65875100 11.13495760 5.01650970
17.74305930 7.42590780 6.81404970
18.05140740 7.71414340 9.70163310
18.17160960 5.15822460 4.90702710
6.09410310 9.97890560 5.74133235
6.68526540 11.55477660 5.21205090
7.68104760 10.85307420 2.30450445
7.82326740 7.45253900 5.13814065
8.93735100 7.53392860 3.75056430
7.18620990 7.59421180 3.47739270
3.29723730 9.24264340 2.64159855
3.62144820 8.76909680 4.32401400
4.74556530 8.29660020 3.03977100
5.18518350 11.70067780 1.60319295
3.12020610 11.63312860 4.48083690
11.23380240 11.18460060 4.03960470
10.76534880 11.95123840 6.32355195
14.19996450 8.63771760 6.05539185
13.38309780 8.83515500 3.80971650
10.25751750 7.41460340 6.68714160
12.40473900 7.75743160 7.83930840
9.39520710 9.52336680 8.37284340
10.81048140 9.81415020 9.19292820
14.61545580 11.28820040 4.67914440
13.49364390 11.68240280 5.87643915
19.39806390 12.85007100 8.40583920
20.64913980 12.54396260 7.16555325
18.39845400 12.47522240 4.66995765
16.87559010 11.64536680 8.78046870
16.28314590 10.69111940 7.35552135
16.16280960 12.48184160 7.36054125
17.85762990 16.53275340 6.86633010
17.94906480 15.64307480 8.39932545
16.92445380 15.04160480 7.08258240
19.41551310 15.04113720 4.38045900
20.76335340 16.08674400 7.54941780
19.44523470 8.34569900 5.09972925
20.29969230 8.02032960 7.37253030
15.89234880 5.78804040 5.99370480
16.90348980 7.28993240 4.29302520
15.87087420 8.29777400 8.53509285
16.49208990 5.93785840 8.57885865
18.23327160 8.69724060 9.94905555
18.87937830 7.12585900 9.91909035
18.91082760 5.37880920 4.24176735
18.44687280 4.38418360 5.49560265
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2382
Maximum index for augmentation-charges 1424 (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) : 0.1445635E+04 (-0.4421764E+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 = 14563.14315749
-Hartree energ DENC = -20082.48709303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85840462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04190527
eigenvalues EBANDS = -1104.77130601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.63502052 eV
energy without entropy = 1445.59311525 energy(sigma->0) = 1445.62105210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215557E+04 (-0.1138932E+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 = 14563.14315749
-Hartree energ DENC = -20082.48709303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85840462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05992816
eigenvalues EBANDS = -2320.34664822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.07770120 eV
energy without entropy = 230.01777304 energy(sigma->0) = 230.05772514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5941943E+03 (-0.5910580E+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 = 14563.14315749
-Hartree energ DENC = -20082.48709303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85840462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02464178
eigenvalues EBANDS = -2914.50565566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.11659261 eV
energy without entropy = -364.14123440 energy(sigma->0) = -364.12480654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6877905E+02 (-0.6851995E+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 = 14563.14315749
-Hartree energ DENC = -20082.48709303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85840462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02711292
eigenvalues EBANDS = -2983.28717869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89564451 eV
energy without entropy = -432.92275743 energy(sigma->0) = -432.90468215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1561270E+01 (-0.1558422E+01)
number of electron 184.0000004 magnetization
augmentation part 8.2716035 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20082.48709303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85840462
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02739105
eigenvalues EBANDS = -2984.84872658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45691427 eV
energy without entropy = -434.48430532 energy(sigma->0) = -434.46604462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4578875E+02 (-0.1492423E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3718507 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20510.96985770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11896960
PAW double counting = 10130.72011213 -9985.22218751
entropy T*S EENTRO = 0.03253636
eigenvalues EBANDS = -2530.73259811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.66816214 eV
energy without entropy = -388.70069851 energy(sigma->0) = -388.67900760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458213E+01 (-0.1294106E+01)
number of electron 184.0000009 magnetization
augmentation part 6.0844665 magnetization
Broyden mixing:
rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20652.66438724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26142110
PAW double counting = 15030.01160515 -14885.21959015
entropy T*S EENTRO = 0.01859111
eigenvalues EBANDS = -2393.00245250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.20994945 eV
energy without entropy = -385.22854056 energy(sigma->0) = -385.21614649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470303E+01 (-0.1895211E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1772187 magnetization
Broyden mixing:
rms(total) = 0.42853E+00 rms(broyden)= 0.42847E+00
rms(prec ) = 0.44791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2720 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20726.56197362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26592613
PAW double counting = 17259.89345899 -17115.31397380
entropy T*S EENTRO = 0.03609839
eigenvalues EBANDS = -2321.44404585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73964668 eV
energy without entropy = -383.77574507 energy(sigma->0) = -383.75167947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5421345E+00 (-0.1283180E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1526956 magnetization
Broyden mixing:
rms(total) = 0.10165E+00 rms(broyden)= 0.10153E+00
rms(prec ) = 0.12171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.3239 1.0517 1.0517 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20809.93585482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39643335
PAW double counting = 18929.38001999 -18785.09718506
entropy T*S EENTRO = 0.01684585
eigenvalues EBANDS = -2241.34263453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19751214 eV
energy without entropy = -383.21435799 energy(sigma->0) = -383.20312742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6373053E-01 (-0.1064275E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1401416 magnetization
Broyden mixing:
rms(total) = 0.86405E-01 rms(broyden)= 0.86364E-01
rms(prec ) = 0.10330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.2784 1.2350 0.9325 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20829.72398958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96245363
PAW double counting = 19024.80431116 -18880.50003140
entropy T*S EENTRO = 0.03185455
eigenvalues EBANDS = -2222.09324304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13378161 eV
energy without entropy = -383.16563616 energy(sigma->0) = -383.14439979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3324351E-01 (-0.1494818E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1386106 magnetization
Broyden mixing:
rms(total) = 0.83412E-01 rms(broyden)= 0.83253E-01
rms(prec ) = 0.98554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.0965 1.8248 1.0684 1.0684 0.7191 0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20843.85490478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17022705
PAW double counting = 19011.24697091 -18866.87797934
entropy T*S EENTRO = 0.04052030
eigenvalues EBANDS = -2208.21023533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10053811 eV
energy without entropy = -383.14105841 energy(sigma->0) = -383.11404487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2191516E-01 (-0.1606808E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1397349 magnetization
Broyden mixing:
rms(total) = 0.48185E-01 rms(broyden)= 0.47961E-01
rms(prec ) = 0.62563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.2886 2.2886 1.1088 1.1088 0.8251 0.6159 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20857.71942369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40303167
PAW double counting = 18996.41349441 -18852.00420437
entropy T*S EENTRO = 0.04571551
eigenvalues EBANDS = -2194.60209956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07862295 eV
energy without entropy = -383.12433846 energy(sigma->0) = -383.09386145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1350426E-01 (-0.4137488E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1350655 magnetization
Broyden mixing:
rms(total) = 0.45909E-01 rms(broyden)= 0.45775E-01
rms(prec ) = 0.56528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.6269 2.6269 1.1254 1.1254 0.9380 0.8278 0.8278 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20873.43682684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67115429
PAW double counting = 18994.02484581 -18849.58164429
entropy T*S EENTRO = 0.04264695
eigenvalues EBANDS = -2179.17015768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06511868 eV
energy without entropy = -383.10776564 energy(sigma->0) = -383.07933433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5392441E-02 (-0.2137792E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1333064 magnetization
Broyden mixing:
rms(total) = 0.22022E-01 rms(broyden)= 0.22004E-01
rms(prec ) = 0.29777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
3.0423 2.5714 1.1691 1.1691 0.9516 0.9516 0.9486 0.7500 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20889.53657507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91517201
PAW double counting = 18987.06953594 -18842.60201684
entropy T*S EENTRO = 0.04371990
eigenvalues EBANDS = -2163.33442526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05972624 eV
energy without entropy = -383.10344614 energy(sigma->0) = -383.07429954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9201189E-02 (-0.7025428E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1319460 magnetization
Broyden mixing:
rms(total) = 0.16315E-01 rms(broyden)= 0.16310E-01
rms(prec ) = 0.21608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
3.6403 2.5096 1.4343 1.3765 0.8747 0.8747 1.0724 0.8887 0.8887 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20900.72023093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01112624
PAW double counting = 18959.12720140 -18814.64848465
entropy T*S EENTRO = 0.04427314
eigenvalues EBANDS = -2152.26767572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06892743 eV
energy without entropy = -383.11320057 energy(sigma->0) = -383.08368514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1153125E-01 (-0.5499411E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1320659 magnetization
Broyden mixing:
rms(total) = 0.16133E-01 rms(broyden)= 0.16064E-01
rms(prec ) = 0.19296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
4.2747 2.3633 2.3633 0.9734 0.9734 1.1444 1.1444 0.9658 0.7368 0.7368
0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20910.70910109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08576627
PAW double counting = 18941.85537200 -18797.37062055
entropy T*S EENTRO = 0.04647477
eigenvalues EBANDS = -2142.37321315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08045868 eV
energy without entropy = -383.12693344 energy(sigma->0) = -383.09595026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7550171E-02 (-0.2339387E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1320878 magnetization
Broyden mixing:
rms(total) = 0.10954E-01 rms(broyden)= 0.10944E-01
rms(prec ) = 0.12783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
4.5013 2.4056 2.4056 1.0330 1.0330 1.1376 1.1376 0.9928 0.7545 0.7545
0.4240 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20915.90514497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11811214
PAW double counting = 18939.80761471 -18795.32236604
entropy T*S EENTRO = 0.04772472
eigenvalues EBANDS = -2137.21881249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08800885 eV
energy without entropy = -383.13573357 energy(sigma->0) = -383.10391709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4443158E-02 (-0.7061795E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1319471 magnetization
Broyden mixing:
rms(total) = 0.76734E-02 rms(broyden)= 0.76618E-02
rms(prec ) = 0.92502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
4.8373 2.4703 2.4703 1.0553 1.0553 1.0967 1.0967 0.9767 0.7178 0.7178
0.7070 0.7070 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20917.39714674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12042405
PAW double counting = 18941.66939360 -18797.18371124
entropy T*S EENTRO = 0.04853178
eigenvalues EBANDS = -2135.73480653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09245200 eV
energy without entropy = -383.14098378 energy(sigma->0) = -383.10862926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3782957E-02 (-0.2255399E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1319201 magnetization
Broyden mixing:
rms(total) = 0.73784E-02 rms(broyden)= 0.73733E-02
rms(prec ) = 0.89306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.8658 2.4704 2.4704 1.0307 1.0307 1.1004 1.1004 0.9877 0.7848 0.7848
0.7120 0.7120 0.4222 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20918.68737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12276818
PAW double counting = 18945.28992772 -18800.80363235
entropy T*S EENTRO = 0.04981083
eigenvalues EBANDS = -2134.45260161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09623496 eV
energy without entropy = -383.14604579 energy(sigma->0) = -383.11283857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1966690E-02 (-0.2050195E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1319002 magnetization
Broyden mixing:
rms(total) = 0.77381E-02 rms(broyden)= 0.77344E-02
rms(prec ) = 0.93537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
4.8778 2.4831 2.4831 0.8658 1.1030 1.1030 1.0077 1.0317 1.0317 0.9179
0.9179 0.7129 0.7129 0.4230 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20918.99400856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11999265
PAW double counting = 18946.86620900 -18802.37956769
entropy T*S EENTRO = 0.05075903
eigenvalues EBANDS = -2134.14644917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09820165 eV
energy without entropy = -383.14896068 energy(sigma->0) = -383.11512133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3080856E-03 (-0.6255800E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1319674 magnetization
Broyden mixing:
rms(total) = 0.79704E-02 rms(broyden)= 0.79699E-02
rms(prec ) = 0.94986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
4.9535 2.4880 2.4880 1.4579 1.1074 1.1074 1.1161 1.1161 1.0372 0.9331
0.9331 0.6947 0.6947 0.4225 0.5210 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20919.00997107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12113025
PAW double counting = 18947.09707261 -18802.61039781
entropy T*S EENTRO = 0.05025219
eigenvalues EBANDS = -2134.13084282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09789356 eV
energy without entropy = -383.14814575 energy(sigma->0) = -383.11464429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4890992E-03 (-0.1072926E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1319989 magnetization
Broyden mixing:
rms(total) = 0.85506E-02 rms(broyden)= 0.85479E-02
rms(prec ) = 0.10060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
5.7884 2.9488 2.7268 2.3271 1.6477 1.3281 1.3281 1.0380 1.0380 0.8200
0.8200 0.8702 0.8702 0.4228 0.7457 0.6416 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20919.21963650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12163463
PAW double counting = 18947.51002158 -18803.02322561
entropy T*S EENTRO = 0.04959500
eigenvalues EBANDS = -2133.92163484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09838266 eV
energy without entropy = -383.14797766 energy(sigma->0) = -383.11491433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5935957E-02 (-0.1424987E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1317459 magnetization
Broyden mixing:
rms(total) = 0.46649E-02 rms(broyden)= 0.46153E-02
rms(prec ) = 0.52172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
6.2890 3.3552 2.8953 2.3313 1.8790 1.1948 1.1948 1.0953 1.0953 0.8595
0.8595 0.8112 0.8112 0.8350 0.8350 0.4228 0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20920.97803887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12024600
PAW double counting = 18954.64196246 -18810.15390232
entropy T*S EENTRO = 0.04526789
eigenvalues EBANDS = -2132.16471687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10431862 eV
energy without entropy = -383.14958651 energy(sigma->0) = -383.11940792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1799380E-02 (-0.1031813E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1315729 magnetization
Broyden mixing:
rms(total) = 0.52870E-02 rms(broyden)= 0.52755E-02
rms(prec ) = 0.58678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
6.3725 3.5493 2.8940 2.2742 1.9204 1.2179 1.2179 1.0780 1.0780 0.9027
0.9027 0.8097 0.8097 0.9100 0.7704 0.6263 0.6263 0.4228 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.45521216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11948212
PAW double counting = 18954.48761665 -18809.99891463
entropy T*S EENTRO = 0.04362861
eigenvalues EBANDS = -2131.68758167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10611800 eV
energy without entropy = -383.14974661 energy(sigma->0) = -383.12066087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.9610590E-03 (-0.2283281E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1316420 magnetization
Broyden mixing:
rms(total) = 0.55834E-02 rms(broyden)= 0.55791E-02
rms(prec ) = 0.59664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
6.4038 3.7361 2.8760 2.3051 1.7415 1.0453 1.0453 1.2294 1.2294 1.0523
1.0523 0.8176 0.8176 0.8455 0.8455 0.6288 0.6288 0.4228 0.4517 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.56773926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11833341
PAW double counting = 18953.99999154 -18809.51115997
entropy T*S EENTRO = 0.04284318
eigenvalues EBANDS = -2131.57421103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10707906 eV
energy without entropy = -383.14992224 energy(sigma->0) = -383.12136012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4417394E-03 (-0.9125163E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1316511 magnetization
Broyden mixing:
rms(total) = 0.46799E-02 rms(broyden)= 0.46761E-02
rms(prec ) = 0.50841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
6.4678 4.3427 2.9342 2.3160 1.6079 1.6079 1.7631 1.2160 1.2160 1.0171
1.0171 0.7190 0.7190 0.8581 0.8581 0.7814 0.7814 0.6487 0.6487 0.4228
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.65263273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11852326
PAW double counting = 18952.85177809 -18808.36278004
entropy T*S EENTRO = 0.04186996
eigenvalues EBANDS = -2131.48914243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10752080 eV
energy without entropy = -383.14939076 energy(sigma->0) = -383.12147745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2301468E-02 (-0.1062840E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1318010 magnetization
Broyden mixing:
rms(total) = 0.60566E-02 rms(broyden)= 0.60490E-02
rms(prec ) = 0.65795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
6.4659 4.3072 2.9402 2.3164 1.6144 1.6144 1.7621 1.2148 1.2148 1.0160
1.0160 0.8615 0.8615 0.7199 0.7199 0.7723 0.7723 0.6492 0.6492 0.4228
0.5488 0.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.89141092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11582053
PAW double counting = 18952.41426297 -18807.92515559
entropy T*S EENTRO = 0.03954468
eigenvalues EBANDS = -2131.24774701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10982227 eV
energy without entropy = -383.14936695 energy(sigma->0) = -383.12300383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7245428E-04 (-0.4390483E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1317632 magnetization
Broyden mixing:
rms(total) = 0.64575E-02 rms(broyden)= 0.64565E-02
rms(prec ) = 0.69755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
6.4704 4.3012 2.9412 2.3211 1.6244 1.6244 1.7527 1.2168 1.2168 1.0163
1.0163 0.8628 0.8628 0.7240 0.7240 0.7734 0.7734 0.6494 0.6494 0.4228
0.5370 0.1988 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.87356031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11526725
PAW double counting = 18952.35963193 -18807.87047519
entropy T*S EENTRO = 0.03996007
eigenvalues EBANDS = -2131.26558155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10989472 eV
energy without entropy = -383.14985479 energy(sigma->0) = -383.12321475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1344117E-04 (-0.4094751E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1317134 magnetization
Broyden mixing:
rms(total) = 0.59088E-02 rms(broyden)= 0.59087E-02
rms(prec ) = 0.64393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
6.5185 4.3330 3.0033 2.2795 1.7269 1.7269 1.6226 0.6974 1.3075 1.3075
1.0031 1.0031 0.7854 0.7854 0.8956 0.8956 0.7795 0.7795 0.6438 0.6438
0.4228 0.4906 0.4171 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.87589912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11530496
PAW double counting = 18952.41261602 -18807.92346436
entropy T*S EENTRO = 0.03999722
eigenvalues EBANDS = -2131.26329909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10988128 eV
energy without entropy = -383.14987850 energy(sigma->0) = -383.12321369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9229092E-03 (-0.3426606E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1317928 magnetization
Broyden mixing:
rms(total) = 0.55896E-02 rms(broyden)= 0.55892E-02
rms(prec ) = 0.61672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
6.9517 3.2970 3.3551 1.8270 2.3919 2.3919 1.6324 1.6324 1.0885 1.0885
1.1771 0.9349 0.9349 1.0104 1.0104 0.8358 0.8358 0.6849 0.6849 0.6867
0.6867 0.4228 0.5786 0.5786 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20921.93336424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11261164
PAW double counting = 18952.71990472 -18808.23063157
entropy T*S EENTRO = 0.04004123
eigenvalues EBANDS = -2131.20422905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11080419 eV
energy without entropy = -383.15084542 energy(sigma->0) = -383.12415127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.2401191E-02 (-0.2100341E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1315563 magnetization
Broyden mixing:
rms(total) = 0.39300E-02 rms(broyden)= 0.39018E-02
rms(prec ) = 0.41650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
7.3549 3.5846 2.5848 2.5848 2.3765 2.3765 1.5282 1.5282 1.0087 1.0087
1.1600 1.1600 1.0729 1.0729 0.9170 0.9170 0.9406 0.7717 0.7717 0.6207
0.6207 0.4228 0.6364 0.5996 0.5996 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.27123683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10939273
PAW double counting = 18957.02175507 -18812.53220906
entropy T*S EENTRO = 0.04328144
eigenvalues EBANDS = -2130.86905182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11320538 eV
energy without entropy = -383.15648682 energy(sigma->0) = -383.12763253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9666936E-03 (-0.1795786E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1316579 magnetization
Broyden mixing:
rms(total) = 0.61490E-02 rms(broyden)= 0.61389E-02
rms(prec ) = 0.64179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
7.5012 3.7664 2.6347 2.6347 2.3065 2.3065 1.3516 1.3516 1.4075 1.4075
1.1081 1.1081 0.9731 0.9731 0.9571 0.9571 0.9081 0.7634 0.7634 0.6693
0.6693 0.6495 0.6495 0.4228 0.5510 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.32029877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10636905
PAW double counting = 18956.39079908 -18811.90112838
entropy T*S EENTRO = 0.04567293
eigenvalues EBANDS = -2130.82044907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11417207 eV
energy without entropy = -383.15984501 energy(sigma->0) = -383.12939638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2106757E-03 (-0.4188783E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1317634 magnetization
Broyden mixing:
rms(total) = 0.68864E-02 rms(broyden)= 0.68822E-02
rms(prec ) = 0.72243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
7.6237 3.7897 2.6743 2.6743 2.3927 2.3927 1.2796 1.2796 1.3123 1.3123
1.3372 1.3372 0.9594 0.9594 0.9654 0.9654 0.9598 0.7661 0.7661 0.6294
0.6294 0.6816 0.6115 0.6115 0.4228 0.4350 0.4350 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.31864636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10521915
PAW double counting = 18955.92075925 -18811.43118827
entropy T*S EENTRO = 0.04670910
eigenvalues EBANDS = -2130.82209870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11438275 eV
energy without entropy = -383.16109185 energy(sigma->0) = -383.12995245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.8036970E-04 (-0.1604016E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1317042 magnetization
Broyden mixing:
rms(total) = 0.75243E-02 rms(broyden)= 0.75149E-02
rms(prec ) = 0.80533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
7.6387 3.8296 2.6998 2.6998 2.4032 2.4032 1.3212 1.3212 1.3273 1.3273
1.3026 1.3026 0.9510 0.9510 0.9573 0.9573 0.9584 0.7764 0.7764 0.6181
0.6181 0.6402 0.6103 0.6103 0.4228 0.4662 0.4662 0.3705 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.30773220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10531985
PAW double counting = 18955.95930414 -18811.46975680
entropy T*S EENTRO = 0.04867032
eigenvalues EBANDS = -2130.83497078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11430238 eV
energy without entropy = -383.16297270 energy(sigma->0) = -383.13052582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1108204E-03 (-0.1594094E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1317313 magnetization
Broyden mixing:
rms(total) = 0.81702E-02 rms(broyden)= 0.81675E-02
rms(prec ) = 0.87759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
7.6534 3.8592 2.7360 2.7360 2.4151 2.4151 1.2980 1.2980 1.3686 1.3686
1.2773 1.2773 0.9426 0.9426 1.0074 0.9035 0.9035 0.7923 0.7923 0.6310
0.6310 0.6632 0.6131 0.6131 0.4909 0.4909 0.4228 0.4336 0.4336 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.29488467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10522862
PAW double counting = 18956.11371972 -18811.62416880
entropy T*S EENTRO = 0.04941147
eigenvalues EBANDS = -2130.84836098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11419156 eV
energy without entropy = -383.16360303 energy(sigma->0) = -383.13066205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1466426E-03 (-0.3861895E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1317558 magnetization
Broyden mixing:
rms(total) = 0.88084E-02 rms(broyden)= 0.88061E-02
rms(prec ) = 0.95247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
7.6779 3.8577 2.6686 2.6686 2.3964 2.3964 1.3889 1.3889 1.3715 1.3715
1.3098 1.3098 0.5068 0.9227 0.9227 0.9381 0.9151 0.9151 0.5956 0.5956
0.7984 0.7984 0.7024 0.6336 0.6336 0.5994 0.5994 0.4228 0.4371 0.4371
0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.28039784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10518730
PAW double counting = 18956.19981433 -18811.71023940
entropy T*S EENTRO = 0.05019104
eigenvalues EBANDS = -2130.86346344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11404492 eV
energy without entropy = -383.16423596 energy(sigma->0) = -383.13077526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1949084E-03 (-0.5595782E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1317739 magnetization
Broyden mixing:
rms(total) = 0.84696E-02 rms(broyden)= 0.84674E-02
rms(prec ) = 0.90497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
7.6858 3.8963 2.4646 2.4646 2.4209 2.4209 1.6350 1.6350 1.1195 1.3771
1.3771 1.3023 1.3023 0.9125 0.9125 0.7228 0.7228 0.9404 0.9404 0.8223
0.8223 0.7977 0.7440 0.6396 0.6396 0.6159 0.6159 0.4607 0.4607 0.4228
0.4437 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.30682576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10535357
PAW double counting = 18955.80896477 -18811.31944687
entropy T*S EENTRO = 0.04915671
eigenvalues EBANDS = -2130.83630532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11423983 eV
energy without entropy = -383.16339654 energy(sigma->0) = -383.13062540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.2159609E-03 (-0.2838898E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1316647 magnetization
Broyden mixing:
rms(total) = 0.61304E-02 rms(broyden)= 0.61233E-02
rms(prec ) = 0.65349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
7.6658 4.0570 3.2181 2.3752 2.3752 1.6321 1.6321 1.8772 1.8772 1.6416
1.3931 1.1421 1.1421 1.0212 1.0212 0.9314 0.9314 0.7830 0.7830 0.7851
0.7851 0.7067 0.7067 0.7422 0.6319 0.6319 0.4930 0.4930 0.4228 0.5435
0.5055 0.5055 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.35174481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10605210
PAW double counting = 18955.34495835 -18810.85570866
entropy T*S EENTRO = 0.04760161
eigenvalues EBANDS = -2130.79047746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11445579 eV
energy without entropy = -383.16205739 energy(sigma->0) = -383.13032299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.3689366E-03 (-0.7284375E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1316056 magnetization
Broyden mixing:
rms(total) = 0.36389E-02 rms(broyden)= 0.35950E-02
rms(prec ) = 0.37777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
7.7699 3.7789 4.1865 2.3992 2.3992 1.5755 1.5755 1.9317 1.9317 1.6473
1.4050 1.1228 1.1228 0.9553 0.9553 1.0172 1.0172 0.9006 0.9006 0.8163
0.8163 0.6464 0.6464 0.7690 0.6077 0.6077 0.6531 0.6531 0.4745 0.4745
0.5617 0.4228 0.5014 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.44179875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10679379
PAW double counting = 18954.12434153 -18809.63559354
entropy T*S EENTRO = 0.04410972
eigenvalues EBANDS = -2130.69754056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11482472 eV
energy without entropy = -383.15893445 energy(sigma->0) = -383.12952796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3427464E-03 (-0.1360980E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1314160 magnetization
Broyden mixing:
rms(total) = 0.27607E-02 rms(broyden)= 0.27301E-02
rms(prec ) = 0.28767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
7.7822 4.0462 4.2880 2.4324 2.4324 1.5537 1.5537 1.8391 1.8391 1.4922
1.4922 1.0865 1.0865 1.1053 1.1053 0.9318 0.9318 0.9999 0.9999 0.6372
0.6372 0.8082 0.8082 0.7446 0.7446 0.6151 0.6151 0.6340 0.6340 0.4770
0.4770 0.4228 0.4740 0.4740 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.53001318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10747841
PAW double counting = 18953.55465972 -18809.06630437
entropy T*S EENTRO = 0.04146131
eigenvalues EBANDS = -2130.60731245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11516747 eV
energy without entropy = -383.15662878 energy(sigma->0) = -383.12898791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2275434E-03 (-0.7623162E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1313450 magnetization
Broyden mixing:
rms(total) = 0.41193E-02 rms(broyden)= 0.41156E-02
rms(prec ) = 0.43655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
7.9234 4.1884 4.3623 2.4908 2.4908 1.5433 1.5433 1.6898 1.6898 1.5422
1.5422 1.2106 1.2106 1.0502 1.0502 0.9341 0.9341 1.0228 0.9961 0.9961
0.7860 0.7860 0.6157 0.6157 0.7029 0.5968 0.5968 0.6256 0.6256 0.4613
0.4613 0.4228 0.4825 0.4825 0.4635 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.56465754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10737826
PAW double counting = 18953.61652082 -18809.12818143
entropy T*S EENTRO = 0.04058157
eigenvalues EBANDS = -2130.57189976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11539501 eV
energy without entropy = -383.15597658 energy(sigma->0) = -383.12892220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2418875E-03 (-0.9431457E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1313686 magnetization
Broyden mixing:
rms(total) = 0.47455E-02 rms(broyden)= 0.47447E-02
rms(prec ) = 0.50421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
8.0463 4.3164 4.4783 1.5344 1.5344 2.4440 2.4440 1.4936 1.4936 1.4115
1.4115 1.5794 1.5794 1.1081 1.1081 0.8785 0.8785 0.9336 0.9236 0.9236
0.7491 0.7491 0.7915 0.7915 0.6164 0.6164 0.6338 0.6338 0.6183 0.6183
0.5448 0.5448 0.4228 0.4757 0.4757 0.3631 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.60886950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10756134
PAW double counting = 18953.25807235 -18808.76968217
entropy T*S EENTRO = 0.04013797
eigenvalues EBANDS = -2130.52771996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11563690 eV
energy without entropy = -383.15577487 energy(sigma->0) = -383.12901622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1618007E-03 (-0.3977564E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1314193 magnetization
Broyden mixing:
rms(total) = 0.48413E-02 rms(broyden)= 0.48410E-02
rms(prec ) = 0.52006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
8.1179 4.5873 4.6079 2.4927 2.4927 1.5133 1.5133 1.5180 1.5180 1.9829
1.6792 1.6792 1.2836 1.1593 1.1593 0.9276 0.9276 1.0903 0.8855 0.8855
0.6357 0.6357 0.9024 0.9024 0.8195 0.8195 0.5981 0.5981 0.6842 0.6258
0.6258 0.4727 0.4727 0.4979 0.4979 0.4228 0.4273 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.63508127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10743139
PAW double counting = 18953.45882494 -18808.97038873
entropy T*S EENTRO = 0.03983254
eigenvalues EBANDS = -2130.50128066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11579870 eV
energy without entropy = -383.15563124 energy(sigma->0) = -383.12907621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.5328750E-03 (-0.3869955E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1315140 magnetization
Broyden mixing:
rms(total) = 0.69140E-02 rms(broyden)= 0.69133E-02
rms(prec ) = 0.75369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
8.1228 4.6223 4.6031 2.5009 2.5009 1.5108 1.5108 1.9786 1.5216 1.5216
1.6983 1.6983 1.2878 1.1594 1.1594 0.9329 0.9329 1.0893 0.8876 0.8876
0.9086 0.9086 0.8177 0.8177 0.6338 0.6338 0.6786 0.5947 0.5947 0.6243
0.6243 0.1044 0.4725 0.4725 0.4959 0.4959 0.4228 0.4318 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.70066109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10726192
PAW double counting = 18953.25991630 -18808.77144834
entropy T*S EENTRO = 0.03892103
eigenvalues EBANDS = -2130.43518448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11633158 eV
energy without entropy = -383.15525261 energy(sigma->0) = -383.12930525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5781782E-05 (-0.1956352E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1314910 magnetization
Broyden mixing:
rms(total) = 0.78323E-02 rms(broyden)= 0.78320E-02
rms(prec ) = 0.84666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
8.1220 4.6360 4.6063 2.5114 2.5114 1.5100 1.5100 1.9876 1.5157 1.5157
1.7080 1.7080 1.2719 1.1561 1.1561 0.9349 0.9349 1.0927 0.8881 0.8881
0.9094 0.9094 0.8166 0.8166 0.6339 0.6339 0.0189 0.5907 0.5907 0.6746
0.6222 0.6222 0.4715 0.4715 0.4920 0.4920 0.4228 0.1802 0.4421 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.69836477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10724366
PAW double counting = 18953.26592558 -18808.77745679
entropy T*S EENTRO = 0.03894545
eigenvalues EBANDS = -2130.43749358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11633736 eV
energy without entropy = -383.15528280 energy(sigma->0) = -383.12931917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.9692862E-05 (-0.3316723E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1314910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14563.14315749
-Hartree energ DENC = -20922.69745645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10723330
PAW double counting = 18953.27772725 -18808.78925531
entropy T*S EENTRO = 0.03895618
eigenvalues EBANDS = -2130.43839572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11632767 eV
energy without entropy = -383.15528385 energy(sigma->0) = -383.12931306
--------------------------------------------------------------------------------------------------------
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 -57.4877 2 -57.3685 3 -57.9161 4 -57.7334 5 -57.5089
6 -58.0486 7 -92.9874 8 -93.4361 9 -92.9506 10 -92.7249
11 -92.7526 12 -93.1486 13 -93.6415 14 -93.1446 15 -92.8813
16 -92.8789 17 -79.3316 18 -79.6422 19 -80.3612 20 -80.1714
21 -79.6535 22 -79.8054 23 -80.4672 24 -80.2857 25 -71.9078
26 -72.1851 27 -72.1370 28 -71.9531 29 -72.5623 30 -72.2546
31 -41.6511 32 -41.5425 33 -43.3727 34 -41.1527 35 -41.1150
36 -41.2183 37 -41.7330 38 -41.7696 39 -41.6913 40 -44.7219
41 -44.6429 42 -39.6525 43 -39.7683 44 -39.7246 45 -39.6556
46 -39.6484 47 -39.7513 48 -42.8169 49 -42.8873 50 -42.7419
51 -42.7892 52 -41.8605 53 -41.7021 54 -43.7660 55 -41.3270
56 -41.3134 57 -41.3774 58 -41.7871 59 -41.8203 60 -41.7547
61 -44.7901 62 -44.6606 63 -39.9421 64 -39.8397 65 -39.8770
66 -39.9612 67 -39.6989 68 -39.9028 69 -43.1143 70 -43.0316
71 -42.9605 72 -43.0697
E-fermi : -5.1438 XC(G=0): -1.0563 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0166 2.00000
2 -24.9399 2.00000
3 -24.4813 2.00000
4 -24.3926 2.00000
5 -24.2503 2.00000
6 -24.0225 2.00000
7 -23.7146 2.00000
8 -23.4980 2.00000
9 -20.6371 2.00000
10 -20.5628 2.00000
11 -20.3821 2.00000
12 -20.2619 2.00000
13 -19.5180 2.00000
14 -19.4468 2.00000
15 -17.2954 2.00000
16 -17.1888 2.00000
17 -16.8245 2.00000
18 -16.6533 2.00000
19 -16.3795 2.00000
20 -16.2224 2.00000
21 -13.7086 2.00000
22 -13.5277 2.00000
23 -13.3957 2.00000
24 -13.1519 2.00000
25 -12.8201 2.00000
26 -12.7741 2.00000
27 -12.5344 2.00000
28 -12.4263 2.00000
29 -12.3569 2.00000
30 -12.0626 2.00000
31 -11.8450 2.00000
32 -11.5439 2.00000
33 -11.5382 2.00000
34 -11.3876 2.00000
35 -11.2348 2.00000
36 -11.1901 2.00000
37 -10.5941 2.00000
38 -10.4544 2.00000
39 -10.2888 2.00000
40 -10.1376 2.00000
41 -10.0340 2.00000
42 -9.8825 2.00000
43 -9.8189 2.00000
44 -9.7344 2.00000
45 -9.6768 2.00000
46 -9.6253 2.00000
47 -9.5085 2.00000
48 -9.4925 2.00000
49 -9.3632 2.00000
50 -9.3459 2.00000
51 -9.2422 2.00000
52 -9.2040 2.00000
53 -9.0601 2.00000
54 -9.0406 2.00000
55 -8.9981 2.00000
56 -8.8783 2.00000
57 -8.7939 2.00000
58 -8.6603 2.00000
59 -8.6345 2.00000
60 -8.5939 2.00000
61 -8.5035 2.00000
62 -8.3893 2.00000
63 -8.2495 2.00000
64 -8.1559 2.00000
65 -8.1168 2.00000
66 -8.0081 2.00000
67 -7.9033 2.00000
68 -7.8811 2.00000
69 -7.8461 2.00000
70 -7.7363 2.00000
71 -7.5649 2.00000
72 -7.5374 2.00000
73 -7.4630 2.00000
74 -7.3189 2.00000
75 -7.2501 2.00000
76 -7.1616 2.00000
77 -7.1248 2.00000
78 -6.9616 2.00000
79 -6.9349 2.00000
80 -6.7985 2.00000
81 -6.7948 2.00000
82 -6.6715 2.00000
83 -6.6496 2.00000
84 -6.5056 2.00000
85 -6.1490 2.00000
86 -6.0453 2.00000
87 -5.8862 2.00000
88 -5.7218 2.00034
89 -5.6233 2.00362
90 -5.4108 2.06771
91 -5.3184 2.01280
92 -5.2826 1.91553
93 -0.8483 -0.00000
94 -0.7157 -0.00000
95 -0.4500 -0.00000
96 -0.3143 -0.00000
97 -0.2072 -0.00000
98 -0.1380 -0.00000
99 -0.0675 -0.00000
100 0.0083 -0.00000
101 0.1660 -0.00000
102 0.2163 0.00000
103 0.2266 0.00000
104 0.3350 0.00000
105 0.3538 0.00000
106 0.3967 0.00000
107 0.4835 0.00000
108 0.5070 0.00000
109 0.5380 0.00000
110 0.5938 0.00000
111 0.6006 0.00000
112 0.6459 0.00000
113 0.6541 0.00000
114 0.6904 0.00000
115 0.7200 0.00000
116 0.7655 0.00000
117 0.8039 0.00000
118 0.8101 0.00000
119 0.8294 0.00000
120 0.8673 0.00000
121 0.8737 0.00000
122 0.8975 0.00000
123 0.9513 0.00000
124 1.0150 0.00000
125 1.0308 0.00000
126 1.0440 0.00000
127 1.0756 0.00000
128 1.0930 0.00000
129 1.1276 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.423
-0.004 -0.006 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.014 -0.003 8.431 -0.001 0.005 -18.632 0.003
0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.307 -3.105 0.100 0.198 -0.037 0.015 0.031 -0.006
-3.105 1.347 -0.075 -0.158 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.592 -0.001 -0.007 0.138 -0.003 0.005
0.198 -0.158 -0.001 1.592 0.006 -0.003 0.132 -0.001
-0.037 0.035 -0.007 0.006 1.614 0.005 -0.001 0.125
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.001 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 4819.44772 4165.04370 5578.63920 614.99400 -486.31256 1251.24099
Hartree 6803.74046 6288.33453 7830.37430 542.52345 -415.03194 1225.46092
E(xc) -723.60733 -724.02005 -723.93518 0.13078 -0.24428 -0.21541
Local -13607.83519-12444.73148-15382.64402 -1155.22241 881.52390 -2482.98011
n-local -64.97073 -61.08742 -62.72755 -0.59644 0.10834 -1.11849
augment 10.77051 10.25460 9.86946 -0.26169 1.44120 0.03616
Kinetic 2741.61908 2741.18134 2725.60790 0.11569 16.53748 8.77025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0727368 -12.2620525 -12.0531330 1.6833860 -1.9778597 1.1943040
in kB -1.4371062 -2.1828869 -2.1456952 0.2996759 -0.3520980 0.2126096
external PRESSURE = -1.9218961 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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0.174E+02 0.580E+02 -.247E+02 -.184E+02 -.609E+02 0.251E+02 0.113E+01 0.287E+01 -.346E+00 -.111E-01 -.112E-01 -.139E-01
-.274E+02 -.561E+02 -.566E+02 0.285E+02 0.621E+02 0.582E+02 -.116E+01 -.661E+01 -.174E+01 0.105E-01 0.595E-01 0.108E-01
-.752E+02 0.564E+02 -.455E+02 0.798E+02 -.597E+02 0.468E+02 -.532E+01 0.385E+01 -.148E+01 0.491E-01 -.343E-01 0.840E-02
-.703E+02 0.117E+02 0.649E+02 0.754E+02 -.101E+02 -.696E+02 -.512E+01 -.152E+01 0.475E+01 -.143E-01 -.340E-02 0.111E-01
-.345E+02 0.849E+02 -.313E+02 0.364E+02 -.908E+02 0.357E+02 -.193E+01 0.568E+01 -.421E+01 -.617E-02 0.137E-01 -.125E-01
-----------------------------------------------------------------------------------------------
0.299E+02 -.516E+02 -.352E+02 -.220E-12 0.185E-12 0.711E-14 -.298E+02 0.516E+02 0.357E+02 -.710E-01 0.274E-01 -.509E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43499 10.53992 4.85539 0.044702 -0.009019 0.047078
7.98961 7.92102 4.15618 0.001798 0.002931 0.000499
4.09227 9.10915 3.38927 -0.027837 0.001270 -0.009914
19.58586 12.81849 7.31814 -0.040792 0.188012 0.001911
16.77564 11.62568 7.67428 -0.155168 -0.001888 0.213082
17.89258 15.51961 7.30510 0.063555 -0.016223 0.026871
8.04611 9.78735 4.24295 -0.137269 -0.085238 -0.052778
5.03453 10.70339 3.65609 -0.024417 0.060817 -0.047675
10.75466 10.78896 5.37776 -0.198596 -0.123956 0.058148
13.31567 9.44983 5.19164 -0.288703 -0.170052 -0.064884
11.20669 8.42294 7.24150 -0.110436 -0.011304 0.225628
18.35524 11.54412 6.71731 0.102363 -0.177124 0.124766
19.35837 14.54154 6.62874 0.010251 0.129371 -0.034384
19.13035 8.44653 6.55307 -0.019370 -0.041817 0.025262
17.13764 6.43260 5.47596 0.293107 -0.207163 0.358321
17.00950 7.32594 8.41826 -0.584967 0.073487 -0.700027
8.42445 10.39117 2.75012 -0.092484 0.108360 -0.039885
9.20368 10.24240 5.32468 -0.125051 0.007295 0.047962
5.75264 11.24590 2.24151 0.059859 -0.075498 0.130938
3.96668 11.90690 4.10054 0.048998 -0.003413 -0.067052
17.97457 11.72439 5.12371 -0.005973 -0.125762 -0.207980
18.92479 10.02049 6.97747 0.089076 -0.024980 -0.014087
19.19113 14.30887 4.97781 0.083634 -0.024423 -0.021845
20.75969 15.42972 6.82893 -0.091973 0.212955 0.182763
11.75447 9.48002 5.95908 0.004903 -0.019647 -0.085961
10.34627 9.18881 8.53848 -0.144707 0.053714 -0.171837
13.65875 11.13496 5.01651 0.690245 0.124586 0.305179
17.74306 7.42591 6.81405 -0.033882 -0.024130 0.011531
18.05141 7.71414 9.70163 1.245851 0.108366 0.801748
18.17161 5.15822 4.90703 -0.144450 0.437155 -0.196482
6.09410 9.97891 5.74133 -0.024208 -0.023263 0.022112
6.68527 11.55478 5.21205 -0.012753 0.013135 -0.018982
7.68105 10.85307 2.30450 0.082676 -0.074856 0.052739
7.82327 7.45254 5.13814 0.014389 0.025375 -0.009745
8.93735 7.53393 3.75056 -0.007697 0.004931 0.022884
7.18621 7.59421 3.47739 0.004869 -0.011775 0.007879
3.29724 9.24264 2.64160 -0.043931 -0.010703 -0.036411
3.62145 8.76910 4.32401 -0.025674 -0.015827 0.033527
4.74557 8.29660 3.03977 0.037908 0.018630 -0.011175
5.18518 11.70068 1.60319 -0.072622 0.065753 -0.094515
3.12021 11.63313 4.48084 -0.083734 -0.010820 0.030800
11.23380 11.18460 4.03960 -0.142077 0.064989 -0.167613
10.76535 11.95124 6.32355 0.038360 -0.053119 -0.044277
14.19996 8.63772 6.05539 0.268729 -0.183000 0.189687
13.38310 8.83516 3.80972 -0.108792 0.156429 0.235267
10.25752 7.41460 6.68714 0.005160 -0.012375 0.010954
12.40474 7.75743 7.83931 -0.025840 0.054967 -0.096837
9.39521 9.52337 8.37284 0.104501 -0.098608 -0.022783
10.81048 9.81415 9.19293 0.123638 -0.026636 -0.011006
14.61546 11.28820 4.67914 -0.121072 0.421228 -0.016672
13.49364 11.68240 5.87644 0.325500 -0.188788 -0.363380
19.39806 12.85007 8.40584 0.201107 0.079540 0.055069
20.64914 12.54396 7.16555 -0.264717 -0.036251 -0.027816
18.39845 12.47522 4.66996 0.050157 0.178739 -0.020901
16.87559 11.64537 8.78047 -0.009418 -0.124993 -0.405905
16.28315 10.69112 7.35552 -0.345346 0.122272 0.268287
16.16281 12.48184 7.36054 -0.102545 -0.023873 0.032590
17.85763 16.53275 6.86633 0.060061 -0.106820 -0.008413
17.94906 15.64307 8.39933 0.020261 -0.032190 -0.018471
16.92445 15.04160 7.08258 0.105553 -0.049648 -0.012706
19.41551 15.04114 4.38046 -0.017454 -0.016375 0.087190
20.76335 16.08674 7.54942 0.020818 -0.154455 -0.216345
19.44523 8.34570 5.09973 0.056012 -0.021613 -0.078659
20.29969 8.02033 7.37253 0.014303 -0.117952 -0.015878
15.89235 5.78804 5.99370 0.034734 0.080476 -0.039060
16.90349 7.28993 4.29303 -0.048550 0.096303 -0.118110
15.87087 8.29777 8.53509 0.111086 -0.077207 -0.019133
16.49209 5.93786 8.57886 0.064720 -0.051697 0.036341
18.23327 8.69724 9.94906 -0.101987 -0.555471 -0.125295
18.87938 7.12586 9.91909 -0.684073 0.532213 -0.166319
18.91083 5.37881 4.24177 -0.039717 0.004544 0.018457
18.44687 4.38418 5.49560 0.025395 -0.207893 0.215733
-----------------------------------------------------------------------------------
total drift: 0.040999 -0.025501 -0.004409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1163276656 eV
energy without entropy= -383.1552838456 energy(sigma->0) = -383.12931306
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.183
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.491 0.013 2.175
5 0.672 1.508 0.017 2.197
6 0.671 1.497 0.017 2.184
7 0.668 0.964 0.336 1.967
8 0.673 0.961 0.319 1.953
9 0.680 0.969 0.271 1.920
10 0.684 0.989 0.238 1.912
11 0.678 0.977 0.234 1.888
12 0.669 0.973 0.344 1.986
13 0.671 0.950 0.312 1.933
14 0.673 0.964 0.275 1.912
15 0.678 0.972 0.228 1.878
16 0.680 0.986 0.241 1.908
17 1.244 2.948 0.010 4.202
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.011 4.200
21 1.243 2.956 0.010 4.209
22 1.234 2.979 0.004 4.218
23 1.241 2.952 0.010 4.203
24 1.246 2.938 0.010 4.194
25 0.973 2.201 0.006 3.180
26 0.964 2.226 0.014 3.204
27 0.976 2.209 0.015 3.200
28 0.974 2.183 0.006 3.163
29 0.963 2.234 0.013 3.209
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.154
45 0.149 0.001 0.000 0.150
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.150 0.006 0.000 0.156
55 0.159 0.002 0.000 0.162
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.157 0.004 0.000 0.161
70 0.155 0.004 0.000 0.159
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.74 3.04 91.89
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 728.855
User time (sec): 634.147
System time (sec): 94.708
Elapsed time (sec): 731.352
Maximum memory used (kb): 1330160.
Average memory used (kb): N/A
Minor page faults: 460552
Major page faults: 0
Voluntary context switches: 14398