iterations/neb0_image07_iter59_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 10:23:22
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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.643 0.476- 52 1.10 53 1.13 12 1.88 13 1.90
5 0.564 0.580 0.522- 56 1.08 57 1.09 55 1.14 12 1.86
6 0.589 0.776 0.474- 59 1.10 60 1.11 58 1.11 13 1.92
7 0.275 0.488 0.295- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.175 0.534 0.257- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.61 25 1.74
10 0.443 0.469 0.341- 44 1.48 45 1.56 25 1.73 27 1.74
11 0.380 0.418 0.494- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.611 0.579 0.442- 21 1.63 22 1.64 5 1.86 4 1.88
13 0.640 0.729 0.429- 23 1.68 24 1.69 4 1.90 6 1.92
14 0.631 0.423 0.424- 63 1.49 64 1.49 22 1.65 28 1.76
15 0.564 0.323 0.353- 66 1.47 65 1.50 30 1.74 28 1.79
16 0.560 0.367 0.549- 68 1.49 67 1.51 29 1.71 28 1.77
17 0.288 0.518 0.195- 33 0.98 7 1.66
18 0.311 0.514 0.370- 9 1.61 7 1.65
19 0.200 0.562 0.163- 40 0.96 8 1.68
20 0.139 0.595 0.286- 41 0.97 8 1.67
21 0.590 0.590 0.343- 54 0.97 12 1.63
22 0.630 0.503 0.453- 12 1.64 14 1.65
23 0.633 0.718 0.319- 61 0.97 13 1.68
24 0.685 0.780 0.439- 62 0.98 13 1.69
25 0.395 0.468 0.402- 10 1.73 9 1.74 11 1.75
26 0.353 0.457 0.581- 49 1.02 48 1.02 11 1.73
27 0.446 0.553 0.315- 50 0.97 51 1.12 10 1.74
28 0.584 0.373 0.442- 14 1.76 16 1.77 15 1.79
29 0.596 0.386 0.635- 70 1.02 69 1.02 16 1.71
30 0.598 0.259 0.314- 71 1.02 72 1.02 15 1.74
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.11
33 0.263 0.542 0.166- 17 0.98
34 0.269 0.372 0.355- 2 1.10
35 0.306 0.376 0.263- 2 1.10
36 0.248 0.378 0.245- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.438 0.301- 3 1.10
39 0.166 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.96
41 0.111 0.581 0.312- 20 0.97
42 0.378 0.556 0.279- 9 1.48
43 0.368 0.594 0.432- 9 1.51
44 0.480 0.447 0.401- 10 1.48
45 0.448 0.423 0.258- 10 1.56
46 0.348 0.366 0.464- 11 1.49
47 0.420 0.387 0.535- 11 1.50
48 0.321 0.475 0.572- 26 1.02
49 0.368 0.488 0.625- 26 1.02
50 0.477 0.569 0.317- 27 0.97
51 0.425 0.590 0.350- 27 1.12
52 0.646 0.646 0.547- 4 1.10
53 0.691 0.638 0.472- 4 1.13
54 0.602 0.623 0.303- 21 0.97
55 0.573 0.598 0.592- 5 1.14
56 0.553 0.529 0.522- 5 1.08
57 0.538 0.611 0.495- 5 1.09
58 0.588 0.827 0.445- 6 1.11
59 0.591 0.783 0.547- 6 1.10
60 0.557 0.753 0.459- 6 1.11
61 0.639 0.754 0.278- 23 0.97
62 0.685 0.809 0.492- 24 0.98
63 0.640 0.417 0.327- 14 1.49
64 0.670 0.399 0.479- 14 1.49
65 0.522 0.290 0.386- 15 1.50
66 0.556 0.365 0.274- 15 1.47
67 0.523 0.417 0.561- 16 1.51
68 0.542 0.298 0.560- 16 1.49
69 0.601 0.435 0.652- 29 1.02
70 0.623 0.358 0.650- 29 1.02
71 0.623 0.270 0.270- 30 1.02
72 0.607 0.220 0.354- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221453600 0.525885760 0.336459200
0.274226450 0.394949850 0.289835100
0.144164530 0.454551630 0.238699090
0.653838040 0.642618310 0.475895760
0.564252250 0.580148760 0.522284460
0.589384750 0.775693410 0.474221210
0.274688360 0.488371670 0.294886290
0.175136630 0.534430280 0.256563840
0.362741090 0.535645990 0.369404100
0.443434830 0.468725710 0.341464460
0.379979130 0.418335210 0.493976440
0.611150850 0.578885280 0.441561690
0.640355050 0.728630830 0.429351450
0.631493700 0.423108680 0.423955250
0.563559860 0.323008560 0.352606460
0.560117290 0.366957860 0.549253250
0.287901410 0.518125950 0.195247490
0.310947980 0.513927750 0.369797300
0.199641210 0.562187910 0.163083690
0.139493400 0.594530250 0.286080920
0.589585870 0.589736510 0.342612060
0.630119130 0.502543590 0.452900270
0.632598180 0.717685990 0.319460640
0.685007760 0.779615390 0.439411130
0.394568480 0.467551700 0.402452330
0.352618490 0.457220530 0.581452370
0.445875940 0.553122230 0.314551920
0.584118570 0.373322150 0.442038110
0.595516540 0.385901890 0.634658140
0.598093770 0.259423970 0.314309840
0.210735980 0.497370410 0.395627860
0.230770790 0.576203720 0.360633800
0.263407710 0.541676750 0.165584250
0.268905560 0.371706000 0.355493330
0.305989750 0.375932100 0.263117170
0.247574700 0.377863140 0.244650010
0.117708540 0.460834320 0.188833990
0.128624300 0.437587580 0.301148520
0.166288210 0.414310040 0.215694030
0.180853510 0.583760310 0.119544010
0.111463450 0.580600180 0.311639420
0.377640660 0.556432660 0.279328470
0.367845530 0.594313400 0.432213670
0.480014800 0.447027760 0.401048770
0.447696330 0.422881850 0.257930190
0.348299680 0.365578350 0.463722510
0.420446220 0.386878760 0.534858550
0.321085470 0.475103360 0.572342290
0.367863010 0.488482460 0.625496410
0.476634240 0.568707000 0.316571950
0.424628180 0.590205660 0.350287900
0.646106210 0.646289110 0.547498760
0.691358460 0.638105160 0.472380540
0.602039700 0.623182390 0.303364390
0.572984640 0.597552180 0.592271400
0.552606170 0.528797400 0.522388370
0.537548380 0.610762060 0.494681070
0.587752250 0.826559440 0.444937190
0.590507690 0.782838250 0.547163870
0.556764650 0.752582340 0.459119470
0.638694450 0.753846540 0.277615370
0.684539550 0.808967590 0.491911910
0.640372010 0.416664280 0.326713090
0.669786650 0.398650380 0.478750070
0.522140970 0.289928750 0.386303700
0.555666920 0.365402460 0.273834210
0.522731070 0.416970820 0.560860610
0.542031890 0.297989760 0.559941330
0.600583050 0.434864740 0.651940990
0.622969020 0.358199950 0.649970210
0.622687600 0.270427990 0.269927360
0.607266730 0.220421860 0.353992660
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)
0.22145360 0.52588576 0.33645920
0.27422645 0.39494985 0.28983510
0.14416453 0.45455163 0.23869909
0.65383804 0.64261831 0.47589576
0.56425225 0.58014876 0.52228446
0.58938475 0.77569341 0.47422121
0.27468836 0.48837167 0.29488629
0.17513663 0.53443028 0.25656384
0.36274109 0.53564599 0.36940410
0.44343483 0.46872571 0.34146446
0.37997913 0.41833521 0.49397644
0.61115085 0.57888528 0.44156169
0.64035505 0.72863083 0.42935145
0.63149370 0.42310868 0.42395525
0.56355986 0.32300856 0.35260646
0.56011729 0.36695786 0.54925325
0.28790141 0.51812595 0.19524749
0.31094798 0.51392775 0.36979730
0.19964121 0.56218791 0.16308369
0.13949340 0.59453025 0.28608092
0.58958587 0.58973651 0.34261206
0.63011913 0.50254359 0.45290027
0.63259818 0.71768599 0.31946064
0.68500776 0.77961539 0.43941113
0.39456848 0.46755170 0.40245233
0.35261849 0.45722053 0.58145237
0.44587594 0.55312223 0.31455192
0.58411857 0.37332215 0.44203811
0.59551654 0.38590189 0.63465814
0.59809377 0.25942397 0.31430984
0.21073598 0.49737041 0.39562786
0.23077079 0.57620372 0.36063380
0.26340771 0.54167675 0.16558425
0.26890556 0.37170600 0.35549333
0.30598975 0.37593210 0.26311717
0.24757470 0.37786314 0.24465001
0.11770854 0.46083432 0.18883399
0.12862430 0.43758758 0.30114852
0.16628821 0.41431004 0.21569403
0.18085351 0.58376031 0.11954401
0.11146345 0.58060018 0.31163942
0.37764066 0.55643266 0.27932847
0.36784553 0.59431340 0.43221367
0.48001480 0.44702776 0.40104877
0.44769633 0.42288185 0.25793019
0.34829968 0.36557835 0.46372251
0.42044622 0.38687876 0.53485855
0.32108547 0.47510336 0.57234229
0.36786301 0.48848246 0.62549641
0.47663424 0.56870700 0.31657195
0.42462818 0.59020566 0.35028790
0.64610621 0.64628911 0.54749876
0.69135846 0.63810516 0.47238054
0.60203970 0.62318239 0.30336439
0.57298464 0.59755218 0.59227140
0.55260617 0.52879740 0.52238837
0.53754838 0.61076206 0.49468107
0.58775225 0.82655944 0.44493719
0.59050769 0.78283825 0.54716387
0.55676465 0.75258234 0.45911947
0.63869445 0.75384654 0.27761537
0.68453955 0.80896759 0.49191191
0.64037201 0.41666428 0.32671309
0.66978665 0.39865038 0.47875007
0.52214097 0.28992875 0.38630370
0.55566692 0.36540246 0.27383421
0.52273107 0.41697082 0.56086061
0.54203189 0.29798976 0.55994133
0.60058305 0.43486474 0.65194099
0.62296902 0.35819995 0.64997021
0.62268760 0.27042799 0.26992736
0.60726673 0.22042186 0.35399266
position of ions in cartesian coordinates (Angst):
6.64360800 10.51771520 5.04688800
8.22679350 7.89899700 4.34752650
4.32493590 9.09103260 3.58048635
19.61514120 12.85236620 7.13843640
16.92756750 11.60297520 7.83426690
17.68154250 15.51386820 7.11331815
8.24065080 9.76743340 4.42329435
5.25409890 10.68860560 3.84845760
10.88223270 10.71291980 5.54106150
13.30304490 9.37451420 5.12196690
11.39937390 8.36670420 7.40964660
18.33452550 11.57770560 6.62342535
19.21065150 14.57261660 6.44027175
18.94481100 8.46217360 6.35932875
16.90679580 6.46017120 5.28909690
16.80351870 7.33915720 8.23879875
8.63704230 10.36251900 2.92871235
9.32843940 10.27855500 5.54695950
5.98923630 11.24375820 2.44625535
4.18480200 11.89060500 4.29121380
17.68757610 11.79473020 5.13918090
18.90357390 10.05087180 6.79350405
18.97794540 14.35371980 4.79190960
20.55023280 15.59230780 6.59116695
11.83705440 9.35103400 6.03678495
10.57855470 9.14441060 8.72178555
13.37627820 11.06244460 4.71827880
17.52355710 7.46644300 6.63057165
17.86549620 7.71803780 9.51987210
17.94281310 5.18847940 4.71464760
6.32207940 9.94740820 5.93441790
6.92312370 11.52407440 5.40950700
7.90223130 10.83353500 2.48376375
8.06716680 7.43412000 5.33239995
9.17969250 7.51864200 3.94675755
7.42724100 7.55726280 3.66975015
3.53125620 9.21668640 2.83250985
3.85872900 8.75175160 4.51722780
4.98864630 8.28620080 3.23541045
5.42560530 11.67520620 1.79316015
3.34390350 11.61200360 4.67459130
11.32921980 11.12865320 4.18992705
11.03536590 11.88626800 6.48320505
14.40044400 8.94055520 6.01573155
13.43088990 8.45763700 3.86895285
10.44899040 7.31156700 6.95583765
12.61338660 7.73757520 8.02287825
9.63256410 9.50206720 8.58513435
11.03589030 9.76964920 9.38244615
14.29902720 11.37414000 4.74857925
12.73884540 11.80411320 5.25431850
19.38318630 12.92578220 8.21248140
20.74075380 12.76210320 7.08570810
18.06119100 12.46364780 4.55046585
17.18953920 11.95104360 8.88407100
16.57818510 10.57594800 7.83582555
16.12645140 12.21524120 7.42021605
17.63256750 16.53118880 6.67405785
17.71523070 15.65676500 8.20745805
16.70293950 15.05164680 6.88679205
19.16083350 15.07693080 4.16423055
20.53618650 16.17935180 7.37867865
19.21116030 8.33328560 4.90069635
20.09359950 7.97300760 7.18125105
15.66422910 5.79857500 5.79455550
16.67000760 7.30804920 4.10751315
15.68193210 8.33941640 8.41290915
16.26095670 5.95979520 8.39911995
18.01749150 8.69729480 9.77911485
18.68907060 7.16399900 9.74955315
18.68062800 5.40855980 4.04891040
18.21800190 4.40843720 5.30988990
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2388
Maximum index for augmentation-charges 1432 (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) : 0.1446813E+04 (-0.4422315E+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 = 14976.86893623
-Hartree energ DENC = -20495.15495925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12940659
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00251884
eigenvalues EBANDS = -1104.88283966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.81301493 eV
energy without entropy = 1446.81049609 energy(sigma->0) = 1446.81217532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215637E+04 (-0.1139430E+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 = 14976.86893623
-Hartree energ DENC = -20495.15495925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12940659
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04536368
eigenvalues EBANDS = -2320.56267314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.17602628 eV
energy without entropy = 231.13066261 energy(sigma->0) = 231.16090506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5937889E+03 (-0.5904020E+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 = 14976.86893623
-Hartree energ DENC = -20495.15495925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12940659
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02422079
eigenvalues EBANDS = -2914.33039463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.61283808 eV
energy without entropy = -362.63705888 energy(sigma->0) = -362.62091168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6868478E+02 (-0.6842384E+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 = 14976.86893623
-Hartree energ DENC = -20495.15495925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12940659
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01207312
eigenvalues EBANDS = -2983.00302841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.29761954 eV
energy without entropy = -431.30969267 energy(sigma->0) = -431.30164392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1526628E+01 (-0.1524144E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2792640 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -20495.15495925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12940659
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01206768
eigenvalues EBANDS = -2984.52965099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.82424756 eV
energy without entropy = -432.83631524 energy(sigma->0) = -432.82827012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4572858E+02 (-0.1492038E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3730073 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20853E+01
rms(prec ) = 0.21236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -20923.20508976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33078749
PAW double counting = 10124.77939201 -9979.26921705
entropy T*S EENTRO = 0.03912024
eigenvalues EBANDS = -2530.88130295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09566820 eV
energy without entropy = -387.13478845 energy(sigma->0) = -387.10870829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3409069E+01 (-0.1241484E+01)
number of electron 183.9999962 magnetization
augmentation part 6.0880935 magnetization
Broyden mixing:
rms(total) = 0.10375E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.10625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
1.2836 1.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21063.59656446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36853922
PAW double counting = 15021.16600208 -14876.35434408
entropy T*S EENTRO = 0.04624823
eigenvalues EBANDS = -2394.42712229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68659947 eV
energy without entropy = -383.73284770 energy(sigma->0) = -383.70201554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1406909E+01 (-0.2203130E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1761222 magnetization
Broyden mixing:
rms(total) = 0.43584E+00 rms(broyden)= 0.43575E+00
rms(prec ) = 0.45525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.2310 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21136.84233428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33470311
PAW double counting = 17237.09110634 -17092.49045762
entropy T*S EENTRO = 0.03103744
eigenvalues EBANDS = -2323.51438704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27969023 eV
energy without entropy = -382.31072767 energy(sigma->0) = -382.29003604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5589397E+00 (-0.1110974E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1552307 magnetization
Broyden mixing:
rms(total) = 0.10364E+00 rms(broyden)= 0.10353E+00
rms(prec ) = 0.12340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.3236 1.0247 1.0247 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21217.80958175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31435190
PAW double counting = 18833.14116383 -18688.82757201
entropy T*S EENTRO = 0.02602024
eigenvalues EBANDS = -2245.67577457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72075053 eV
energy without entropy = -381.74677077 energy(sigma->0) = -381.72942395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6558684E-01 (-0.1614110E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1391961 magnetization
Broyden mixing:
rms(total) = 0.78670E-01 rms(broyden)= 0.78642E-01
rms(prec ) = 0.94803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.2567 1.3021 0.9045 1.0268 1.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21240.99927758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02825463
PAW double counting = 18990.63497492 -18846.30984734
entropy T*S EENTRO = 0.02393427
eigenvalues EBANDS = -2223.14384442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.65516369 eV
energy without entropy = -381.67909796 energy(sigma->0) = -381.66314178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3161519E-01 (-0.4844884E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1414471 magnetization
Broyden mixing:
rms(total) = 0.53128E-01 rms(broyden)= 0.53093E-01
rms(prec ) = 0.69439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
2.1667 1.5876 1.2229 1.2229 0.7938 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21255.05588909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21176775
PAW double counting = 18961.23311787 -18816.84046732
entropy T*S EENTRO = 0.04084536
eigenvalues EBANDS = -2209.32356490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.62354851 eV
energy without entropy = -381.66439386 energy(sigma->0) = -381.63716363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1022109E-01 (-0.2106018E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1350772 magnetization
Broyden mixing:
rms(total) = 0.97166E-01 rms(broyden)= 0.96963E-01
rms(prec ) = 0.10972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.2419 2.2419 1.0635 1.0635 0.9112 0.9112 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21273.40427666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54051808
PAW double counting = 18952.07877105 -18807.64222557
entropy T*S EENTRO = 0.03495405
eigenvalues EBANDS = -2191.33171019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61332741 eV
energy without entropy = -381.64828146 energy(sigma->0) = -381.62497876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2165171E-01 (-0.1208426E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1364737 magnetization
Broyden mixing:
rms(total) = 0.27125E-01 rms(broyden)= 0.26668E-01
rms(prec ) = 0.39054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.6266 2.6266 1.1503 1.1503 0.9440 0.9486 0.9486 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21282.99673087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69394567
PAW double counting = 18942.78907080 -18798.32883533
entropy T*S EENTRO = 0.03988386
eigenvalues EBANDS = -2181.89965166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59167571 eV
energy without entropy = -381.63155957 energy(sigma->0) = -381.60497033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1145624E-02 (-0.1613146E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1344652 magnetization
Broyden mixing:
rms(total) = 0.16311E-01 rms(broyden)= 0.16301E-01
rms(prec ) = 0.24870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
3.0103 2.5076 1.1691 1.1691 0.9646 0.9646 1.0240 0.8891 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21300.54287551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94186199
PAW double counting = 18933.02942360 -18788.53731128
entropy T*S EENTRO = 0.03677590
eigenvalues EBANDS = -2164.62904661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59053008 eV
energy without entropy = -381.62730598 energy(sigma->0) = -381.60278872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5724259E-02 (-0.6093400E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1326680 magnetization
Broyden mixing:
rms(total) = 0.12259E-01 rms(broyden)= 0.12251E-01
rms(prec ) = 0.18721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
3.3083 2.4789 1.2618 1.2618 0.9523 0.9523 0.9911 0.8908 0.8908 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21309.13888946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04321470
PAW double counting = 18925.43840352 -18780.94315923
entropy T*S EENTRO = 0.03661291
eigenvalues EBANDS = -2156.14307861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59625434 eV
energy without entropy = -381.63286725 energy(sigma->0) = -381.60845864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1036673E-01 (-0.2157052E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1323733 magnetization
Broyden mixing:
rms(total) = 0.10682E-01 rms(broyden)= 0.10670E-01
rms(prec ) = 0.14697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
4.5776 2.4953 2.0148 0.9553 0.9553 1.3489 1.1318 1.1318 0.9976 0.7556
0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21317.97000203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10049139
PAW double counting = 18910.93458289 -18766.43088516
entropy T*S EENTRO = 0.03609328
eigenvalues EBANDS = -2147.38754327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.60662108 eV
energy without entropy = -381.64271436 energy(sigma->0) = -381.61865217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1161390E-01 (-0.3420459E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1323982 magnetization
Broyden mixing:
rms(total) = 0.85465E-02 rms(broyden)= 0.85443E-02
rms(prec ) = 0.10171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
5.5784 2.6306 2.2884 0.9622 0.9622 1.2502 1.1592 1.1592 0.9570 0.9570
0.8449 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21327.52347745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15632913
PAW double counting = 18900.08925395 -18755.57934941
entropy T*S EENTRO = 0.03540447
eigenvalues EBANDS = -2137.90703750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61823498 eV
energy without entropy = -381.65363945 energy(sigma->0) = -381.63003647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7657511E-02 (-0.2123671E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1328755 magnetization
Broyden mixing:
rms(total) = 0.56853E-02 rms(broyden)= 0.56474E-02
rms(prec ) = 0.66529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
5.6939 2.6425 2.4184 0.9649 0.9649 1.1045 1.1045 1.1495 1.1495 1.0857
0.7269 0.7269 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21330.48300719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16457094
PAW double counting = 18899.68529463 -18755.17661662
entropy T*S EENTRO = 0.03516132
eigenvalues EBANDS = -2134.96193739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.62589249 eV
energy without entropy = -381.66105381 energy(sigma->0) = -381.63761293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3928714E-02 (-0.5207118E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1322027 magnetization
Broyden mixing:
rms(total) = 0.77627E-02 rms(broyden)= 0.77560E-02
rms(prec ) = 0.86879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
6.1551 2.8531 2.4519 1.2624 1.2624 1.1897 0.8769 0.8769 1.0283 1.0283
0.9462 0.9462 0.7907 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21331.15757783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16739426
PAW double counting = 18905.16733397 -18760.66081378
entropy T*S EENTRO = 0.03507637
eigenvalues EBANDS = -2134.29187602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.62982120 eV
energy without entropy = -381.66489758 energy(sigma->0) = -381.64151333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4202702E-02 (-0.2208641E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1321699 magnetization
Broyden mixing:
rms(total) = 0.36669E-02 rms(broyden)= 0.36617E-02
rms(prec ) = 0.42965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
6.9580 3.2414 2.3482 2.1716 0.9943 0.9943 1.1839 1.1839 0.9778 0.9778
0.9903 0.9903 0.8112 0.8112 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.02648817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16372793
PAW double counting = 18908.90069818 -18764.39406868
entropy T*S EENTRO = 0.03477740
eigenvalues EBANDS = -2133.42331238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63402391 eV
energy without entropy = -381.66880130 energy(sigma->0) = -381.64561637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5189026E-02 (-0.4042420E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1320842 magnetization
Broyden mixing:
rms(total) = 0.18618E-02 rms(broyden)= 0.18408E-02
rms(prec ) = 0.21956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
7.4779 3.6583 2.3977 2.3977 0.9613 0.9613 1.0253 1.0253 1.2013 1.1246
1.1246 0.9309 0.9309 0.9165 0.7849 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.70311320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15508953
PAW double counting = 18912.47557219 -18767.96827335
entropy T*S EENTRO = 0.03434257
eigenvalues EBANDS = -2132.74347249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63921293 eV
energy without entropy = -381.67355550 energy(sigma->0) = -381.65066046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1936788E-02 (-0.1068799E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1320838 magnetization
Broyden mixing:
rms(total) = 0.14895E-02 rms(broyden)= 0.14888E-02
rms(prec ) = 0.16959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
7.6548 4.1174 2.4356 2.4356 0.9928 0.9928 1.4715 0.9749 0.9749 1.2149
1.1273 1.1273 0.3654 1.0338 0.7952 0.7952 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.92010212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15227464
PAW double counting = 18914.39063748 -18769.88313276
entropy T*S EENTRO = 0.03414552
eigenvalues EBANDS = -2132.52561431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64114972 eV
energy without entropy = -381.67529524 energy(sigma->0) = -381.65253156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1065971E-02 (-0.4647039E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1320580 magnetization
Broyden mixing:
rms(total) = 0.70648E-03 rms(broyden)= 0.70466E-03
rms(prec ) = 0.85280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
8.0698 4.4720 2.5902 2.5902 1.4894 1.4894 1.0155 1.0155 0.9920 0.9920
1.1572 1.0517 1.0517 0.9296 0.9296 0.8212 0.8212 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.93095082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14910644
PAW double counting = 18914.91439740 -18770.40697181
entropy T*S EENTRO = 0.03406844
eigenvalues EBANDS = -2132.51250717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64221569 eV
energy without entropy = -381.67628413 energy(sigma->0) = -381.65357184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5779169E-03 (-0.2015024E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1320043 magnetization
Broyden mixing:
rms(total) = 0.87229E-03 rms(broyden)= 0.87149E-03
rms(prec ) = 0.97384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
8.2544 5.1467 2.6975 2.6975 1.7685 1.7685 0.9931 0.9931 0.3654 0.9906
0.9906 1.0954 1.0954 0.9812 0.9812 0.9951 0.8722 0.8722 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.96950171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14813199
PAW double counting = 18914.30612715 -18769.79861610
entropy T*S EENTRO = 0.03397978
eigenvalues EBANDS = -2132.47355654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64279361 eV
energy without entropy = -381.67677339 energy(sigma->0) = -381.65412020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3113204E-03 (-0.2000401E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1320194 magnetization
Broyden mixing:
rms(total) = 0.76342E-03 rms(broyden)= 0.75989E-03
rms(prec ) = 0.83513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
8.1869 5.1778 2.6324 2.6324 1.7490 1.7490 1.0090 1.0090 0.3654 0.9928
0.9928 1.1630 1.0813 1.0813 0.9864 0.9864 0.8167 0.8167 0.7965 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21332.99543059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14771587
PAW double counting = 18913.56450267 -18769.05710754
entropy T*S EENTRO = 0.03391761
eigenvalues EBANDS = -2132.44734477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64310493 eV
energy without entropy = -381.67702254 energy(sigma->0) = -381.65441080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3596559E-04 (-0.4014449E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1319973 magnetization
Broyden mixing:
rms(total) = 0.62483E-03 rms(broyden)= 0.62477E-03
rms(prec ) = 0.68172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
8.2881 5.2799 2.7019 2.7019 1.9175 1.9175 1.0029 1.0029 1.1374 1.1374
1.0222 1.0222 0.3654 1.1299 0.8931 0.8931 0.9664 0.9664 0.7675 0.7627
0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.00800792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14795148
PAW double counting = 18913.40408083 -18768.89671809
entropy T*S EENTRO = 0.03389322
eigenvalues EBANDS = -2132.43498223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64314089 eV
energy without entropy = -381.67703412 energy(sigma->0) = -381.65443863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1127439E-03 (-0.4617609E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1320359 magnetization
Broyden mixing:
rms(total) = 0.28243E-03 rms(broyden)= 0.28171E-03
rms(prec ) = 0.31718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
8.6502 5.5169 2.6783 2.6783 2.2980 2.2980 0.9915 0.9915 1.2006 1.2006
0.3654 1.0627 1.0627 1.0554 1.0554 0.9622 0.9622 0.8519 0.8519 0.7729
0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.02793748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14775593
PAW double counting = 18912.58345298 -18768.07600971
entropy T*S EENTRO = 0.03385683
eigenvalues EBANDS = -2132.41501402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64325364 eV
energy without entropy = -381.67711046 energy(sigma->0) = -381.65453925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5703072E-04 (-0.3417636E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1320546 magnetization
Broyden mixing:
rms(total) = 0.33421E-03 rms(broyden)= 0.33315E-03
rms(prec ) = 0.36003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
8.7837 5.6799 3.1849 2.5061 2.2223 2.2223 1.2566 1.2566 0.3654 1.0068
1.0068 1.0472 1.0472 1.0945 1.0945 0.9237 0.9237 0.9657 0.9657 0.8888
0.7887 0.7887 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.04741606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14788019
PAW double counting = 18912.51908629 -18768.01164856
entropy T*S EENTRO = 0.03382368
eigenvalues EBANDS = -2132.39567804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64331067 eV
energy without entropy = -381.67713435 energy(sigma->0) = -381.65458523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2076470E-04 (-0.1036841E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1320591 magnetization
Broyden mixing:
rms(total) = 0.33354E-03 rms(broyden)= 0.33340E-03
rms(prec ) = 0.36353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
8.8695 6.0710 3.4393 2.3145 2.3145 2.2999 1.2190 1.2190 0.9819 0.9819
0.3654 1.2929 1.1832 1.1832 0.9744 0.9744 0.9909 0.9909 1.0373 0.9463
0.8536 0.7647 0.7812 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.05095267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14793249
PAW double counting = 18912.65586810 -18768.14841340
entropy T*S EENTRO = 0.03379987
eigenvalues EBANDS = -2132.39220765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64333143 eV
energy without entropy = -381.67713130 energy(sigma->0) = -381.65459806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2021854E-04 (-0.1179127E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1320463 magnetization
Broyden mixing:
rms(total) = 0.13832E-03 rms(broyden)= 0.13791E-03
rms(prec ) = 0.15453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
8.9241 6.2728 3.7056 2.3910 2.3910 2.3396 1.3298 1.3298 0.9868 0.9868
0.3654 1.2353 1.2353 0.9930 0.9930 1.1122 1.1122 0.9696 0.9696 0.8396
0.8396 0.8514 0.8514 0.8373 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.05797083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14813781
PAW double counting = 18912.89319995 -18768.38579832
entropy T*S EENTRO = 0.03377177
eigenvalues EBANDS = -2132.38533385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64335165 eV
energy without entropy = -381.67712342 energy(sigma->0) = -381.65460891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1058350E-04 (-0.5735867E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1320416 magnetization
Broyden mixing:
rms(total) = 0.75208E-04 rms(broyden)= 0.74897E-04
rms(prec ) = 0.87492E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
8.9875 6.3965 3.8674 2.1193 2.1193 1.9064 1.9064 1.6573 1.6573 1.2402
1.2402 0.9885 0.9885 1.1691 1.1691 0.3654 0.9912 0.9912 0.9842 0.8763
0.8763 0.7946 0.7946 0.8219 0.8219 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.06322968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14819073
PAW double counting = 18912.85625703 -18768.34885451
entropy T*S EENTRO = 0.03375389
eigenvalues EBANDS = -2132.38012152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64336224 eV
energy without entropy = -381.67711612 energy(sigma->0) = -381.65461353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1001517E-04 (-0.3909076E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1320385 magnetization
Broyden mixing:
rms(total) = 0.60203E-04 rms(broyden)= 0.60155E-04
rms(prec ) = 0.70211E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
9.1269 7.2086 4.7355 2.7524 2.7524 2.4515 1.8166 1.3605 1.3605 1.3719
0.9879 0.9879 0.3654 1.1745 1.1745 1.0434 1.0434 0.9749 0.9749 1.0110
0.8445 0.8445 0.8078 0.8078 0.8957 0.8360 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.06456270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14821117
PAW double counting = 18912.86350956 -18768.35610670
entropy T*S EENTRO = 0.03373537
eigenvalues EBANDS = -2132.37880077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64337225 eV
energy without entropy = -381.67710762 energy(sigma->0) = -381.65461737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9397085E-05 (-0.4606376E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1320385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14976.86893623
-Hartree energ DENC = -21333.06740649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14821537
PAW double counting = 18913.01902919 -18768.51164247
entropy T*S EENTRO = 0.03370684
eigenvalues EBANDS = -2132.37592591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64338165 eV
energy without entropy = -381.67708849 energy(sigma->0) = -381.65461726
--------------------------------------------------------------------------------------------------------
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 -57.4999 2 -57.4621 3 -57.9512 4 -57.8578 5 -57.4015
6 -57.9762 7 -93.0687 8 -93.4454 9 -93.0303 10 -92.9970
11 -92.8058 12 -93.1839 13 -93.7088 14 -93.1211 15 -92.8466
16 -92.8066 17 -79.4179 18 -79.8256 19 -80.4108 20 -80.1879
21 -79.8568 22 -79.7704 23 -80.3529 24 -80.1896 25 -71.9578
26 -72.2419 27 -72.3510 28 -71.9022 29 -72.3366 30 -72.1647
31 -41.6945 32 -41.5709 33 -43.4743 34 -41.2245 35 -41.1952
36 -41.2969 37 -41.7834 38 -41.8191 39 -41.7478 40 -44.8035
41 -44.6861 42 -39.7630 43 -39.9656 44 -39.8272 45 -39.6659
46 -39.6043 47 -39.7805 48 -42.8698 49 -42.9133 50 -43.4483
51 -42.6439 52 -41.9041 53 -41.6118 54 -44.0561 55 -41.1238
56 -41.3599 57 -41.2927 58 -41.6359 59 -41.6696 60 -41.5946
61 -44.6582 62 -44.4830 63 -39.9287 64 -39.6825 65 -39.8728
66 -39.9426 67 -39.5686 68 -39.8638 69 -42.9756 70 -43.0269
71 -42.8843 72 -42.8956
E-fermi : -5.0512 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9929 2.00000
2 -24.8552 2.00000
3 -24.4556 2.00000
4 -24.4412 2.00000
5 -24.2848 2.00000
6 -24.2501 2.00000
7 -23.7570 2.00000
8 -23.6732 2.00000
9 -20.8271 2.00000
10 -20.5032 2.00000
11 -20.3439 2.00000
12 -20.2608 2.00000
13 -19.5587 2.00000
14 -19.3905 2.00000
15 -17.2548 2.00000
16 -17.2050 2.00000
17 -16.7272 2.00000
18 -16.7191 2.00000
19 -16.2939 2.00000
20 -16.2888 2.00000
21 -13.6549 2.00000
22 -13.6490 2.00000
23 -13.3574 2.00000
24 -13.3372 2.00000
25 -12.9804 2.00000
26 -12.7357 2.00000
27 -12.5641 2.00000
28 -12.4914 2.00000
29 -12.3317 2.00000
30 -12.3003 2.00000
31 -11.8960 2.00000
32 -11.6281 2.00000
33 -11.6049 2.00000
34 -11.4138 2.00000
35 -11.2876 2.00000
36 -11.1394 2.00000
37 -10.5578 2.00000
38 -10.2620 2.00000
39 -10.2469 2.00000
40 -10.1571 2.00000
41 -10.0022 2.00000
42 -9.9432 2.00000
43 -9.7957 2.00000
44 -9.6455 2.00000
45 -9.6024 2.00000
46 -9.5857 2.00000
47 -9.4382 2.00000
48 -9.4203 2.00000
49 -9.3931 2.00000
50 -9.2643 2.00000
51 -9.2218 2.00000
52 -9.1861 2.00000
53 -9.1112 2.00000
54 -9.0854 2.00000
55 -9.0073 2.00000
56 -8.9485 2.00000
57 -8.8832 2.00000
58 -8.7157 2.00000
59 -8.6373 2.00000
60 -8.5726 2.00000
61 -8.5227 2.00000
62 -8.3771 2.00000
63 -8.2497 2.00000
64 -8.2038 2.00000
65 -8.1254 2.00000
66 -8.0321 2.00000
67 -7.9376 2.00000
68 -7.8798 2.00000
69 -7.7974 2.00000
70 -7.7765 2.00000
71 -7.6814 2.00000
72 -7.5816 2.00000
73 -7.3946 2.00000
74 -7.3716 2.00000
75 -7.2189 2.00000
76 -7.1867 2.00000
77 -7.1651 2.00000
78 -7.0316 2.00000
79 -7.0194 2.00000
80 -6.8396 2.00000
81 -6.7667 2.00000
82 -6.6938 2.00000
83 -6.5997 2.00000
84 -6.5663 2.00000
85 -6.0906 2.00000
86 -5.9941 2.00000
87 -5.9345 2.00000
88 -5.6690 2.00011
89 -5.4709 2.01149
90 -5.4321 2.02149
91 -5.2393 2.03559
92 -5.1946 1.93132
93 -0.8328 -0.00000
94 -0.7500 -0.00000
95 -0.4625 -0.00000
96 -0.3562 -0.00000
97 -0.2912 -0.00000
98 -0.1360 -0.00000
99 -0.1335 -0.00000
100 -0.0164 -0.00000
101 0.1305 -0.00000
102 0.1484 -0.00000
103 0.2552 -0.00000
104 0.2817 0.00000
105 0.3542 0.00000
106 0.3909 0.00000
107 0.4705 0.00000
108 0.5061 0.00000
109 0.5175 0.00000
110 0.5622 0.00000
111 0.5739 0.00000
112 0.6623 0.00000
113 0.6901 0.00000
114 0.7156 0.00000
115 0.7369 0.00000
116 0.7890 0.00000
117 0.8096 0.00000
118 0.8154 0.00000
119 0.8392 0.00000
120 0.8546 0.00000
121 0.8813 0.00000
122 0.9156 0.00000
123 0.9576 0.00000
124 0.9981 0.00000
125 1.0259 0.00000
126 1.0639 0.00000
127 1.0811 0.00000
128 1.0935 0.00000
129 1.1173 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.531 17.992 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.311 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.001 0.005 -18.633 0.003
0.002 0.003 0.005 -0.001 8.424 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.359 -3.134 0.088 0.187 -0.018 0.013 0.030 -0.003
-3.134 1.362 -0.066 -0.151 0.021 -0.007 -0.017 0.002
0.088 -0.066 1.591 -0.003 -0.008 0.138 -0.003 0.006
0.187 -0.151 -0.003 1.597 0.013 -0.003 0.133 -0.000
-0.018 0.021 -0.008 0.013 1.630 0.006 -0.000 0.127
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.000 -0.001 0.011 -0.000
-0.003 0.002 0.006 -0.000 0.127 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 4618.57128 4477.23103 5881.05434 552.44809 -566.80580 1172.99275
Hartree 6579.03358 6609.44263 8144.58978 505.68091 -467.21807 1133.98152
E(xc) -723.31168 -724.00734 -723.97302 0.08373 -0.27642 -0.18038
Local -13172.44893-13079.82681-16006.10710 -1058.52168 1008.55387 -2307.01264
n-local -64.98698 -61.23454 -63.01331 -1.50005 -0.19025 -0.02176
augment 10.69032 10.54098 9.72877 -0.11958 1.61183 -0.19987
Kinetic 2737.65498 2740.73538 2730.65270 5.09601 20.21484 1.30577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0346881 -14.3559250 -14.3050965 3.1674378 -4.1100012 0.8653927
in kB -0.3622146 -2.5556375 -2.5465890 0.5638663 -0.7316612 0.1540570
external PRESSURE = -1.8214804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+03 -.319E+02 -.106E+03 -.110E+03 0.307E+02 0.102E+03 -.774E+00 0.115E+01 0.330E+01 -.906E-04 -.506E-04 0.680E-04
0.648E+02 0.187E+03 0.258E+02 -.645E+02 -.184E+03 -.254E+02 -.375E+00 -.289E+01 -.385E+00 -.483E-04 -.730E-04 0.710E-04
0.160E+03 0.113E+03 0.272E+02 -.158E+03 -.111E+03 -.271E+02 -.178E+01 -.254E+01 -.198E+00 -.388E-04 -.188E-04 0.750E-05
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0.557E+02 -.607E+02 -.139E+03 -.530E+02 0.613E+02 0.138E+03 -.240E+01 0.190E+00 0.183E+01 0.219E-03 -.230E-03 0.155E-03
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0.921E+02 0.619E+02 0.661E+01 -.947E+02 -.633E+02 -.725E+01 0.236E+01 0.124E+01 0.467E+00 -.195E-03 -.108E-03 -.364E-04
0.125E+03 0.219E+02 -.156E+02 -.125E+03 -.248E+02 0.179E+02 -.309E+00 0.309E+01 -.235E+01 -.368E-05 -.419E-04 -.224E-04
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0.456E+02 0.980E+02 0.864E+02 -.474E+02 -.987E+02 -.888E+02 0.227E+01 0.615E+00 0.288E+01 0.233E-03 0.180E-03 0.467E-03
0.659E+02 0.118E+03 -.960E+02 -.673E+02 -.118E+03 0.980E+02 0.963E+00 0.161E+00 -.248E+01 0.320E-03 0.537E-04 0.119E-03
-.686E+02 -.475E+02 0.274E+03 0.104E+03 0.406E+02 -.285E+03 -.351E+02 0.691E+01 0.117E+02 -.279E-03 -.118E-03 -.851E-04
0.108E+03 -.819E+02 -.136E+03 -.120E+03 0.830E+02 0.156E+03 0.108E+02 -.127E+01 -.200E+02 -.283E-03 -.281E-03 0.245E-03
0.738E+02 -.122E+03 0.242E+03 -.392E+02 0.115E+03 -.239E+03 -.345E+02 0.696E+01 -.259E+01 -.681E-04 -.459E-04 -.711E-04
0.245E+03 -.228E+03 -.557E+02 -.229E+03 0.262E+03 0.482E+02 -.156E+02 -.341E+02 0.741E+01 -.129E-03 -.463E-04 0.105E-03
0.407E+02 -.850E+01 0.246E+03 -.689E+02 -.139E+02 -.251E+03 0.280E+02 0.222E+02 0.494E+01 0.361E-03 -.154E-03 0.189E-03
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0.896E+02 0.412E+02 -.208E+03 -.880E+02 -.572E+02 0.211E+03 -.180E+01 0.163E+02 -.317E+01 -.416E-04 -.118E-03 0.214E-03
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-.434E+02 0.120E+03 0.967E+01 0.423E+02 -.120E+03 -.101E+02 0.105E+01 0.160E+00 0.293E+00 0.158E-03 -.322E-04 0.428E-03
-.776E+02 0.874E+02 -.210E+03 0.657E+02 -.926E+02 0.214E+03 0.123E+02 0.554E+01 -.394E+01 0.845E-05 -.124E-04 -.504E-04
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0.457E+02 0.279E+02 -.729E+02 -.473E+02 -.306E+02 0.772E+02 0.150E+01 0.268E+01 -.427E+01 -.170E-04 -.115E-04 0.264E-04
0.107E+02 -.748E+02 -.425E+02 -.945E+01 0.796E+02 0.443E+02 -.134E+01 -.478E+01 -.179E+01 -.277E-04 -.738E-05 0.197E-04
0.458E+02 -.517E+02 0.777E+02 -.517E+02 0.556E+02 -.816E+02 0.592E+01 -.389E+01 0.383E+01 -.247E-04 -.201E-04 -.709E-05
0.286E+02 0.641E+02 -.497E+02 -.294E+02 -.664E+02 0.545E+02 0.740E+00 0.232E+01 -.481E+01 -.278E-05 -.242E-04 0.337E-04
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0.511E+02 0.592E+02 0.415E+02 -.549E+02 -.610E+02 -.447E+02 0.382E+01 0.171E+01 0.329E+01 -.166E-04 -.161E-04 0.114E-05
0.733E+02 0.144E+02 0.473E+02 -.773E+02 -.139E+02 -.511E+02 0.391E+01 -.572E+00 0.370E+01 -.154E-04 -.226E-05 -.107E-04
0.584E+02 0.404E+02 -.478E+02 -.607E+02 -.422E+02 0.524E+02 0.228E+01 0.172E+01 -.454E+01 -.115E-04 -.442E-05 0.195E-04
0.479E+01 0.684E+02 0.276E+02 -.152E+01 -.724E+02 -.294E+02 -.323E+01 0.400E+01 0.171E+01 -.111E-05 -.110E-04 -.441E-05
0.674E+02 -.586E+02 0.945E+02 -.723E+02 0.626E+02 -.101E+03 0.478E+01 -.386E+01 0.585E+01 0.155E-04 -.246E-04 0.123E-04
0.115E+03 0.352E+01 -.452E+02 -.122E+03 -.573E+01 0.486E+02 0.740E+01 0.218E+01 -.337E+01 -.461E-04 -.193E-04 0.316E-04
0.478E+00 -.360E+02 0.515E+02 -.166E+00 0.368E+02 -.546E+02 -.108E+01 -.917E+00 0.300E+01 -.103E-03 -.801E-05 -.216E-04
0.728E+01 -.627E+02 -.332E+02 -.705E+01 0.648E+02 0.350E+02 -.234E+00 -.228E+01 -.186E+01 -.428E-04 0.150E-05 0.916E-04
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-.600E+01 0.367E+02 0.485E+02 0.596E+01 -.377E+02 -.501E+02 -.278E+00 0.165E+01 0.221E+01 0.486E-05 -.926E-04 -.498E-05
0.283E+02 0.614E+02 -.678E+01 -.303E+02 -.637E+02 0.584E+01 0.195E+01 0.219E+01 0.922E+00 -.632E-05 -.242E-04 0.421E-04
-.172E+02 0.408E+02 -.334E+02 0.196E+02 -.420E+02 0.345E+02 -.244E+01 0.132E+01 -.131E+01 0.441E-05 -.279E-04 0.480E-04
0.854E+02 -.211E+02 -.296E+02 -.921E+02 0.233E+02 0.286E+02 0.662E+01 -.244E+01 0.880E+00 -.526E-05 -.259E-04 0.437E-04
-.181E+02 -.445E+02 -.790E+02 0.216E+02 0.487E+02 0.837E+02 -.317E+01 -.434E+01 -.474E+01 -.106E-04 -.271E-04 0.321E-04
-.656E+02 -.445E+02 0.200E+02 0.757E+02 0.483E+02 -.200E+02 -.781E+01 -.266E+01 -.140E+00 0.196E-03 0.541E-04 0.388E-04
0.236E+02 -.804E+02 -.181E+02 -.244E+02 0.821E+02 0.191E+02 0.295E+01 -.369E+01 -.236E+01 -.712E-04 0.104E-03 0.129E-03
-.241E+02 -.145E+02 -.827E+02 0.232E+02 0.148E+02 0.881E+02 0.108E+01 -.308E+00 -.518E+01 0.297E-05 -.387E-04 0.138E-04
-.964E+02 0.507E+01 -.106E+02 0.100E+03 -.576E+01 0.101E+02 -.497E+01 0.357E+00 0.141E+00 -.258E-05 -.354E-04 0.335E-05
-.316E+02 -.542E+02 0.942E+02 0.350E+02 0.605E+02 -.996E+02 -.313E+01 -.586E+01 0.529E+01 0.340E-04 -.439E-04 0.493E-04
-.512E+01 -.278E+02 -.821E+02 0.587E+01 0.288E+02 0.855E+02 -.108E+01 -.150E+01 -.450E+01 0.298E-04 -.556E-04 0.183E-04
0.310E+02 0.351E+02 -.296E+02 -.332E+02 -.409E+02 0.299E+02 0.184E+01 0.534E+01 0.267E-01 0.773E-04 -.787E-04 0.547E-04
0.559E+02 -.467E+02 -.532E+01 -.603E+02 0.500E+02 0.334E+01 0.407E+01 -.305E+01 0.215E+01 0.620E-04 -.281E-04 0.525E-04
0.133E+02 -.810E+02 0.139E+02 -.134E+02 0.856E+02 -.160E+02 0.317E+00 -.483E+01 0.205E+01 0.161E-04 -.204E-04 0.115E-04
0.557E+01 -.367E+02 -.720E+02 -.544E+01 0.373E+02 0.772E+02 -.851E-01 -.714E+00 -.527E+01 0.156E-04 -.192E-04 0.218E-04
0.624E+02 -.143E+02 0.916E+00 -.669E+02 0.120E+02 -.202E+01 0.476E+01 0.216E+01 0.108E+01 0.281E-04 -.134E-04 0.188E-04
-.288E+02 -.842E+02 0.916E+02 0.303E+02 0.900E+02 -.967E+02 -.150E+01 -.591E+01 0.543E+01 0.144E-04 -.392E-04 0.119E-04
-.343E+02 -.807E+02 -.787E+02 0.344E+02 0.852E+02 0.845E+02 -.109E+00 -.482E+01 -.626E+01 0.975E-07 -.676E-05 0.411E-04
-.448E+02 0.148E+02 0.534E+02 0.454E+02 -.150E+02 -.566E+02 -.562E+00 0.238E+00 0.304E+01 -.813E-06 0.140E-05 0.771E-04
-.714E+02 0.298E+02 -.182E+02 0.738E+02 -.309E+02 0.198E+02 -.235E+01 0.957E+00 -.171E+01 -.631E-04 0.102E-04 0.504E-04
0.347E+02 0.456E+02 0.249E+00 -.372E+02 -.468E+02 0.756E+00 0.256E+01 0.140E+01 -.987E+00 0.607E-04 0.273E-04 0.819E-04
0.447E+01 0.748E+00 0.532E+02 -.508E+01 0.127E+01 -.560E+02 0.531E+00 -.183E+01 0.257E+01 0.672E-04 -.136E-04 0.900E-04
0.327E+02 -.218E+01 -.295E+02 -.348E+02 0.390E+01 0.297E+02 0.223E+01 -.193E+01 -.359E+00 0.107E-03 -.562E-04 0.464E-04
0.166E+02 0.584E+02 -.246E+02 -.177E+02 -.613E+02 0.250E+02 0.118E+01 0.284E+01 -.363E+00 0.583E-04 0.754E-04 0.241E-04
-.265E+02 -.553E+02 -.579E+02 0.274E+02 0.617E+02 0.597E+02 -.988E+00 -.672E+01 -.185E+01 -.583E-05 -.103E-03 -.468E-04
-.778E+02 0.563E+02 -.468E+02 0.835E+02 -.602E+02 0.485E+02 -.574E+01 0.392E+01 -.169E+01 -.762E-04 0.596E-04 -.420E-04
-.707E+02 0.118E+02 0.653E+02 0.758E+02 -.103E+02 -.701E+02 -.512E+01 -.152E+01 0.477E+01 0.299E-05 0.442E-04 0.553E-04
-.346E+02 0.847E+02 -.308E+02 0.364E+02 -.901E+02 0.349E+02 -.186E+01 0.552E+01 -.411E+01 -.384E-05 0.643E-04 0.509E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.508E+02 -.320E+02 -.426E-13 0.298E-12 0.647E-12 -.301E+02 0.508E+02 0.320E+02 0.402E-03 -.398E-02 0.631E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64361 10.51772 5.04689 -0.019858 -0.011737 0.055247
8.22679 7.89900 4.34753 -0.013124 0.009490 -0.000981
4.32494 9.09103 3.58049 -0.022143 0.009674 -0.022368
19.61514 12.85237 7.13844 0.218087 0.928794 -0.084389
16.92757 11.60298 7.83427 0.309333 0.796289 0.711770
17.68154 15.51387 7.11332 0.136393 -0.062501 0.074307
8.24065 9.76743 4.42329 -0.296694 -0.134125 -0.168164
5.25410 10.68861 3.84846 -0.067845 0.163667 -0.028060
10.88223 10.71292 5.54106 -0.156956 0.116789 0.131178
13.30304 9.37451 5.12197 0.056707 -0.462983 -0.059396
11.39937 8.36670 7.40965 -0.161682 -0.261078 0.326847
18.33453 11.57771 6.62343 0.278515 -0.292313 0.739486
19.21065 14.57262 6.44027 -0.037607 0.575652 -0.168523
18.94481 8.46217 6.35933 0.028999 -0.313003 0.260415
16.90680 6.46017 5.28910 0.492425 -0.170721 0.479671
16.80352 7.33916 8.23880 -0.447336 0.342519 -0.401811
8.63704 10.36252 2.92871 -0.010152 -0.009658 0.134296
9.32844 10.27856 5.54696 -0.700227 -0.180604 0.194099
5.98924 11.24376 2.44626 0.102995 -0.162230 0.226100
4.18480 11.89060 4.29121 0.115587 0.021121 -0.131588
17.68758 11.79473 5.13918 -0.241589 -0.206057 -0.398902
18.90357 10.05087 6.79350 0.189319 -0.471719 -0.306149
18.97795 14.35372 4.79191 0.222368 -0.065510 -0.064521
20.55023 15.59231 6.59117 -0.406451 0.013422 0.435233
11.83705 9.35103 6.03678 -0.121964 -0.210192 0.042141
10.57855 9.14441 8.72179 -0.219300 0.343941 -0.071620
13.37628 11.06244 4.71828 -1.909150 1.317297 0.879956
17.52356 7.46644 6.63057 -0.076426 0.043400 -0.113697
17.86550 7.71804 9.51987 0.475075 0.300922 0.454443
17.94281 5.18848 4.71465 -0.127707 0.169922 0.069688
6.32208 9.94741 5.93442 -0.059860 -0.001744 -0.004624
6.92312 11.52407 5.40951 -0.063832 -0.031259 -0.047533
7.90223 10.83354 2.48376 -0.016756 -0.001039 0.004284
8.06717 7.43412 5.33240 0.000935 0.033168 -0.011582
9.17969 7.51864 3.94676 -0.016123 0.034289 0.011306
7.42724 7.55726 3.66975 0.034709 -0.011623 0.024875
3.53126 9.21669 2.83251 -0.086952 -0.027762 -0.068704
3.85873 8.75175 4.51723 -0.037783 -0.025769 0.036893
4.98865 8.28620 3.23541 0.038896 -0.012351 -0.024034
5.42561 11.67521 1.79316 -0.164776 0.138956 -0.207577
3.34390 11.61200 4.67459 -0.198409 -0.029393 0.079309
11.32922 11.12865 4.18993 -0.767867 -0.076223 -0.100542
11.03537 11.88627 6.48321 0.004874 -0.156084 -0.077666
14.40044 8.94056 6.01573 0.331758 -0.070478 0.098323
13.43089 8.45764 3.86895 -0.317295 0.641456 0.624519
10.44899 7.31157 6.95584 -0.013929 -0.039325 -0.016680
12.61339 7.73758 8.02288 0.025052 0.123658 -0.237333
9.63256 9.50207 8.58513 -0.025640 -0.183382 -0.130004
11.03589 9.76965 9.38245 0.292417 -0.109183 -0.065063
14.29903 11.37414 4.74858 2.354825 1.143793 -0.091307
12.73885 11.80411 5.25432 2.134060 -1.898253 -1.316134
19.38319 12.92578 8.21248 0.137054 0.071234 0.227781
20.74075 12.76210 7.08571 -0.985568 -0.332425 -0.332515
18.06119 12.46365 4.55047 0.228082 0.381203 -0.156397
17.18954 11.95104 8.88407 -0.330817 -0.438481 -1.021826
16.57819 10.57595 7.83583 -0.348449 -0.416635 0.338440
16.12645 12.21524 7.42022 -0.341212 0.286429 0.166589
17.63257 16.53119 6.67406 0.192144 -0.223603 -0.018893
17.71523 15.65676 8.20746 0.050916 -0.072859 -0.028218
16.70294 15.05165 6.88679 0.274315 -0.164394 -0.019324
19.16083 15.07693 4.16423 -0.030576 -0.116510 0.318841
20.53619 16.17935 7.37868 0.040218 -0.291798 -0.476567
19.21116 8.33329 4.90070 0.087535 0.024185 -0.112148
20.09360 7.97301 7.18125 -0.027507 -0.144620 -0.130599
15.66423 5.79858 5.79456 0.050820 0.133216 0.017599
16.67001 7.30805 4.10751 -0.079519 0.181462 -0.192617
15.68193 8.33942 8.41291 0.200717 -0.210029 -0.106969
16.26096 5.95980 8.39912 0.082384 -0.044796 -0.019994
18.01749 8.69729 9.77911 -0.095580 -0.296128 -0.064533
18.68907 7.16400 9.74955 -0.077930 0.005957 -0.069844
18.68063 5.40856 4.04891 -0.011605 0.004773 0.027005
18.21800 4.40844 5.30989 -0.053317 0.083900 -0.021246
-----------------------------------------------------------------------------------
total drift: 0.049302 -0.011174 0.031718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.6433816474 eV
energy without entropy= -381.6770884858 energy(sigma->0) = -381.65461726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.503 0.013 2.189
2 0.671 1.503 0.017 2.191
3 0.672 1.508 0.017 2.198
4 0.670 1.469 0.013 2.151
5 0.672 1.509 0.017 2.198
6 0.670 1.483 0.017 2.170
7 0.670 0.968 0.337 1.975
8 0.674 0.966 0.321 1.960
9 0.685 0.993 0.295 1.973
10 0.682 0.975 0.236 1.893
11 0.677 0.977 0.236 1.890
12 0.668 0.976 0.352 1.997
13 0.669 0.923 0.294 1.886
14 0.671 0.955 0.269 1.895
15 0.678 0.968 0.225 1.871
16 0.679 0.979 0.238 1.895
17 1.244 2.948 0.010 4.202
18 1.240 2.985 0.006 4.232
19 1.242 2.955 0.010 4.207
20 1.245 2.945 0.011 4.201
21 1.241 2.968 0.010 4.220
22 1.236 2.978 0.005 4.219
23 1.239 2.950 0.009 4.199
24 1.247 2.924 0.010 4.182
25 0.972 2.215 0.006 3.193
26 0.966 2.226 0.014 3.206
27 0.977 2.205 0.015 3.197
28 0.973 2.173 0.006 3.152
29 0.962 2.240 0.014 3.215
30 0.962 2.230 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.153 0.001 0.000 0.154
43 0.150 0.001 0.000 0.151
44 0.153 0.001 0.000 0.154
45 0.144 0.001 0.000 0.145
46 0.153 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.174 0.005 0.000 0.179
51 0.139 0.003 0.000 0.142
52 0.160 0.002 0.000 0.163
53 0.152 0.002 0.000 0.154
54 0.152 0.006 0.000 0.159
55 0.155 0.002 0.000 0.157
56 0.164 0.002 0.000 0.167
57 0.164 0.002 0.000 0.166
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.152 0.005 0.000 0.157
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.153 0.001 0.000 0.154
67 0.150 0.001 0.000 0.150
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.70 3.04 91.85
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 697.313
User time (sec): 620.530
System time (sec): 76.782
Elapsed time (sec): 699.539
Maximum memory used (kb): 1302932.
Average memory used (kb): N/A
Minor page faults: 379210
Major page faults: 0
Voluntary context switches: 12497