./iterations/neb0_image05_iter4_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:05:57
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.606 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.65 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.423- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.11
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212839650 0.527280150 0.322407460
0.264802780 0.397119610 0.273534200
0.134609020 0.456066890 0.223655200
0.647358350 0.638518020 0.490258420
0.550934280 0.580787620 0.491789520
0.597418850 0.775634620 0.490148520
0.266771090 0.490306140 0.280557360
0.166142600 0.535791850 0.241411590
0.358221700 0.539493580 0.356630360
0.447310320 0.475061040 0.357261430
0.372571550 0.422405270 0.481106890
0.607901650 0.574691090 0.442516370
0.645004120 0.725192820 0.445465290
0.638154130 0.422040560 0.438743470
0.573292300 0.320639370 0.368383960
0.568152640 0.366589480 0.563285490
0.279398210 0.523486440 0.182811780
0.306747290 0.510585570 0.351567430
0.190630290 0.561603880 0.147122410
0.130792080 0.596930640 0.268280380
0.605548530 0.582959000 0.332702840
0.627536790 0.499996520 0.466636710
0.640660290 0.714420400 0.334962130
0.692619610 0.766521340 0.461100260
0.392999780 0.476586710 0.398239490
0.343481780 0.460216570 0.566457840
0.469100760 0.554656080 0.363261420
0.592853510 0.369907160 0.456914970
0.603392360 0.385348060 0.650337590
0.608312370 0.257982270 0.331091600
0.201229730 0.498678770 0.380886990
0.220665790 0.578108790 0.346589070
0.253834220 0.543506160 0.152059010
0.259655120 0.374164230 0.339411610
0.296535280 0.378119100 0.246756520
0.238036260 0.380014320 0.228842530
0.108089820 0.462237530 0.173600520
0.119076230 0.438305130 0.285829230
0.157019680 0.416265680 0.200025010
0.172163460 0.584697460 0.103901440
0.102422370 0.584580230 0.294372170
0.374622840 0.559470970 0.266720070
0.357098630 0.598349910 0.417687000
0.471443280 0.422653790 0.410028090
0.449530940 0.457711290 0.260632050
0.341108770 0.373224240 0.440788190
0.412061390 0.388150030 0.520356190
0.311854760 0.476684480 0.555525470
0.359486650 0.490581180 0.610468420
0.492258420 0.569717830 0.317571060
0.475030510 0.576947700 0.423220420
0.643216330 0.640070770 0.563376060
0.681413590 0.619729840 0.477841800
0.617901030 0.625357210 0.310902250
0.550976200 0.570908980 0.563608990
0.529001590 0.543876470 0.459902940
0.536363150 0.630844370 0.480608370
0.596662190 0.826056500 0.460772560
0.599474040 0.781147300 0.563091700
0.565344620 0.751460750 0.474951870
0.648720050 0.751818150 0.297016260
0.692961600 0.801576800 0.505723550
0.649720940 0.417018150 0.342011320
0.677358100 0.401697470 0.493548190
0.531517290 0.288660930 0.401234570
0.565121080 0.363539310 0.288770740
0.530995330 0.415971820 0.569583720
0.550965580 0.297167710 0.575084540
0.609960890 0.433927640 0.665279000
0.630399600 0.356227220 0.663427280
0.632947060 0.269040770 0.286834460
0.617874770 0.220217190 0.372324490
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)
0.21283965 0.52728015 0.32240746
0.26480278 0.39711961 0.27353420
0.13460902 0.45606689 0.22365520
0.64735835 0.63851802 0.49025842
0.55093428 0.58078762 0.49178952
0.59741885 0.77563462 0.49014852
0.26677109 0.49030614 0.28055736
0.16614260 0.53579185 0.24141159
0.35822170 0.53949358 0.35663036
0.44731032 0.47506104 0.35726143
0.37257155 0.42240527 0.48110689
0.60790165 0.57469109 0.44251637
0.64500412 0.72519282 0.44546529
0.63815413 0.42204056 0.43874347
0.57329230 0.32063937 0.36838396
0.56815264 0.36658948 0.56328549
0.27939821 0.52348644 0.18281178
0.30674729 0.51058557 0.35156743
0.19063029 0.56160388 0.14712241
0.13079208 0.59693064 0.26828038
0.60554853 0.58295900 0.33270284
0.62753679 0.49999652 0.46663671
0.64066029 0.71442040 0.33496213
0.69261961 0.76652134 0.46110026
0.39299978 0.47658671 0.39823949
0.34348178 0.46021657 0.56645784
0.46910076 0.55465608 0.36326142
0.59285351 0.36990716 0.45691497
0.60339236 0.38534806 0.65033759
0.60831237 0.25798227 0.33109160
0.20122973 0.49867877 0.38088699
0.22066579 0.57810879 0.34658907
0.25383422 0.54350616 0.15205901
0.25965512 0.37416423 0.33941161
0.29653528 0.37811910 0.24675652
0.23803626 0.38001432 0.22884253
0.10808982 0.46223753 0.17360052
0.11907623 0.43830513 0.28582923
0.15701968 0.41626568 0.20002501
0.17216346 0.58469746 0.10390144
0.10242237 0.58458023 0.29437217
0.37462284 0.55947097 0.26672007
0.35709863 0.59834991 0.41768700
0.47144328 0.42265379 0.41002809
0.44953094 0.45771129 0.26063205
0.34110877 0.37322424 0.44078819
0.41206139 0.38815003 0.52035619
0.31185476 0.47668448 0.55552547
0.35948665 0.49058118 0.61046842
0.49225842 0.56971783 0.31757106
0.47503051 0.57694770 0.42322042
0.64321633 0.64007077 0.56337606
0.68141359 0.61972984 0.47784180
0.61790103 0.62535721 0.31090225
0.55097620 0.57090898 0.56360899
0.52900159 0.54387647 0.45990294
0.53636315 0.63084437 0.48060837
0.59666219 0.82605650 0.46077256
0.59947404 0.78114730 0.56309170
0.56534462 0.75146075 0.47495187
0.64872005 0.75181815 0.29701626
0.69296160 0.80157680 0.50572355
0.64972094 0.41701815 0.34201132
0.67735810 0.40169747 0.49354819
0.53151729 0.28866093 0.40123457
0.56512108 0.36353931 0.28877074
0.53099533 0.41597182 0.56958372
0.55096558 0.29716771 0.57508454
0.60996089 0.43392764 0.66527900
0.63039960 0.35622722 0.66342728
0.63294706 0.26904077 0.28683446
0.61787477 0.22021719 0.37232449
position of ions in cartesian coordinates (Angst):
6.38518950 10.54560300 4.83611190
7.94408340 7.94239220 4.10301300
4.03827060 9.12133780 3.35482800
19.42075050 12.77036040 7.35387630
16.52802840 11.61575240 7.37684280
17.92256550 15.51269240 7.35222780
8.00313270 9.80612280 4.20836040
4.98427800 10.71583700 3.62117385
10.74665100 10.78987160 5.34945540
13.41930960 9.50122080 5.35892145
11.17714650 8.44810540 7.21660335
18.23704950 11.49382180 6.63774555
19.35012360 14.50385640 6.68197935
19.14462390 8.44081120 6.58115205
17.19876900 6.41278740 5.52575940
17.04457920 7.33178960 8.44928235
8.38194630 10.46972880 2.74217670
9.20241870 10.21171140 5.27351145
5.71890870 11.23207760 2.20683615
3.92376240 11.93861280 4.02420570
18.16645590 11.65918000 4.99054260
18.82610370 9.99993040 6.99955065
19.21980870 14.28840800 5.02443195
20.77858830 15.33042680 6.91650390
11.78999340 9.53173420 5.97359235
10.30445340 9.20433140 8.49686760
14.07302280 11.09312160 5.44892130
17.78560530 7.39814320 6.85372455
18.10177080 7.70696120 9.75506385
18.24937110 5.15964540 4.96637400
6.03689190 9.97357540 5.71330485
6.61997370 11.56217580 5.19883605
7.61502660 10.87012320 2.28088515
7.78965360 7.48328460 5.09117415
8.89605840 7.56238200 3.70134780
7.14108780 7.60028640 3.43263795
3.24269460 9.24475060 2.60400780
3.57228690 8.76610260 4.28743845
4.71059040 8.32531360 3.00037515
5.16490380 11.69394920 1.55852160
3.07267110 11.69160460 4.41558255
11.23868520 11.18941940 4.00080105
10.71295890 11.96699820 6.26530500
14.14329840 8.45307580 6.15042135
13.48592820 9.15422580 3.90948075
10.23326310 7.46448480 6.61182285
12.36184170 7.76300060 7.80534285
9.35564280 9.53368960 8.33288205
10.78459950 9.81162360 9.15702630
14.76775260 11.39435660 4.76356590
14.25091530 11.53895400 6.34830630
19.29648990 12.80141540 8.45064090
20.44240770 12.39459680 7.16762700
18.53703090 12.50714420 4.66353375
16.52928600 11.41817960 8.45413485
15.87004770 10.87752940 6.89854410
16.09089450 12.61688740 7.20912555
17.89986570 16.52113000 6.91158840
17.98422120 15.62294600 8.44637550
16.96033860 15.02921500 7.12427805
19.46160150 15.03636300 4.45524390
20.78884800 16.03153600 7.58585325
19.49162820 8.34036300 5.13016980
20.32074300 8.03394940 7.40322285
15.94551870 5.77321860 6.01851855
16.95363240 7.27078620 4.33156110
15.92985990 8.31943640 8.54375580
16.52896740 5.94335420 8.62626810
18.29882670 8.67855280 9.97918500
18.91198800 7.12454440 9.95140920
18.98841180 5.38081540 4.30251690
18.53624310 4.40434380 5.58486735
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2390
Maximum index for augmentation-charges 1418 (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) : 0.1450246E+04 (-0.4420845E+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 = 14625.05597298
-Hartree energ DENC = -20142.52325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07657123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01066386
eigenvalues EBANDS = -1102.22396985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.24593377 eV
energy without entropy = 1450.23526991 energy(sigma->0) = 1450.24237915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217525E+04 (-0.1142807E+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 = 14625.05597298
-Hartree energ DENC = -20142.52325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07657123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06052438
eigenvalues EBANDS = -2319.79888589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72087824 eV
energy without entropy = 232.66035387 energy(sigma->0) = 232.70070345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974400E+03 (-0.5941474E+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 = 14625.05597298
-Hartree energ DENC = -20142.52325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07657123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02179836
eigenvalues EBANDS = -2917.20020606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.71916794 eV
energy without entropy = -364.74096630 energy(sigma->0) = -364.72643406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6850100E+02 (-0.6826513E+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 = 14625.05597298
-Hartree energ DENC = -20142.52325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07657123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940594
eigenvalues EBANDS = -2985.71881350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22016780 eV
energy without entropy = -433.25957374 energy(sigma->0) = -433.23330311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506807E+01 (-0.1504030E+01)
number of electron 184.0000120 magnetization
augmentation part 8.2865991 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20142.52325664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07657123
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03969022
eigenvalues EBANDS = -2987.22590473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72697476 eV
energy without entropy = -434.76666497 energy(sigma->0) = -434.74020483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581020E+02 (-0.1479580E+02)
number of electron 184.0000099 magnetization
augmentation part 6.3907173 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20570.69157005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33309460
PAW double counting = 10124.26790011 -9978.77594042
entropy T*S EENTRO = 0.04981124
eigenvalues EBANDS = -2533.39775185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91677780 eV
energy without entropy = -388.96658903 energy(sigma->0) = -388.93338154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3427200E+01 (-0.1348744E+01)
number of electron 184.0000098 magnetization
augmentation part 6.1004097 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20713.25347779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49349058
PAW double counting = 15018.30162738 -14873.52745808
entropy T*S EENTRO = 0.03072998
eigenvalues EBANDS = -2394.83216893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48957828 eV
energy without entropy = -385.52030826 energy(sigma->0) = -385.49982161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1454046E+01 (-0.2388314E+00)
number of electron 184.0000100 magnetization
augmentation part 6.1957559 magnetization
Broyden mixing:
rms(total) = 0.43612E+00 rms(broyden)= 0.43605E+00
rms(prec ) = 0.45532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2638 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20787.03705922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46675161
PAW double counting = 17240.29912652 -17095.73959696
entropy T*S EENTRO = 0.03338043
eigenvalues EBANDS = -2323.35581338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03553244 eV
energy without entropy = -384.06891286 energy(sigma->0) = -384.04665925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5436258E+00 (-0.1537192E+00)
number of electron 184.0000100 magnetization
augmentation part 6.1684174 magnetization
Broyden mixing:
rms(total) = 0.12766E+00 rms(broyden)= 0.12753E+00
rms(prec ) = 0.14596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.2861 1.1202 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20869.36493555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61255153
PAW double counting = 18925.99916191 -18781.74708085
entropy T*S EENTRO = 0.01633096
eigenvalues EBANDS = -2244.30561325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49190666 eV
energy without entropy = -383.50823762 energy(sigma->0) = -383.49735032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8205792E-01 (-0.1584516E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1593824 magnetization
Broyden mixing:
rms(total) = 0.99174E-01 rms(broyden)= 0.99128E-01
rms(prec ) = 0.11642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.2617 1.2142 0.9478 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20887.36286001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08260874
PAW double counting = 18994.68942070 -18850.40782950
entropy T*S EENTRO = 0.04047627
eigenvalues EBANDS = -2226.74934352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40984874 eV
energy without entropy = -383.45032502 energy(sigma->0) = -383.42334084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1838420E-01 (-0.2976179E-01)
number of electron 184.0000099 magnetization
augmentation part 6.1591707 magnetization
Broyden mixing:
rms(total) = 0.81297E-01 rms(broyden)= 0.81127E-01
rms(prec ) = 0.95570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.2412 1.4508 1.0171 1.0171 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20902.35686324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33858852
PAW double counting = 18998.26300112 -18853.92811969
entropy T*S EENTRO = 0.03492680
eigenvalues EBANDS = -2212.04067663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39146454 eV
energy without entropy = -383.42639134 energy(sigma->0) = -383.40310681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2313033E-01 (-0.1254057E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1552206 magnetization
Broyden mixing:
rms(total) = 0.77638E-01 rms(broyden)= 0.77448E-01
rms(prec ) = 0.91658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
2.2635 1.3727 0.9413 0.9413 0.8098 0.8098 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20912.85709105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55686283
PAW double counting = 19006.69740263 -18862.34090747
entropy T*S EENTRO = 0.04416592
eigenvalues EBANDS = -2201.76644566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36833421 eV
energy without entropy = -383.41250013 energy(sigma->0) = -383.38305618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9897983E-02 (-0.3384110E-02)
number of electron 184.0000099 magnetization
augmentation part 6.1535015 magnetization
Broyden mixing:
rms(total) = 0.50050E-01 rms(broyden)= 0.50008E-01
rms(prec ) = 0.64294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
1.9977 1.9977 1.0395 1.0395 0.8781 0.8781 0.6198 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20914.51464293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58906790
PAW double counting = 19010.06562087 -18865.70755266
entropy T*S EENTRO = 0.04473490
eigenvalues EBANDS = -2200.13334289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35843623 eV
energy without entropy = -383.40317113 energy(sigma->0) = -383.37334786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3709234E-02 (-0.2328533E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1530500 magnetization
Broyden mixing:
rms(total) = 0.83200E-01 rms(broyden)= 0.82942E-01
rms(prec ) = 0.96237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.4130 2.4130 1.1052 1.1052 0.8454 0.6171 0.6171 0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20928.76611684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78881047
PAW double counting = 18977.94222979 -18833.53947295
entropy T*S EENTRO = 0.04989090
eigenvalues EBANDS = -2186.12774692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35472699 eV
energy without entropy = -383.40461789 energy(sigma->0) = -383.37135729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1488670E-01 (-0.8838028E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1533449 magnetization
Broyden mixing:
rms(total) = 0.31839E-01 rms(broyden)= 0.31499E-01
rms(prec ) = 0.40228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.6254 2.6254 1.0802 1.0802 0.9180 0.8098 0.8098 0.5142 0.5142 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20943.39303106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02187225
PAW double counting = 18971.86716543 -18827.43233819
entropy T*S EENTRO = 0.04805093
eigenvalues EBANDS = -2171.74923823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33984029 eV
energy without entropy = -383.38789122 energy(sigma->0) = -383.35585727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1166485E-02 (-0.8932774E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1501133 magnetization
Broyden mixing:
rms(total) = 0.17940E-01 rms(broyden)= 0.17915E-01
rms(prec ) = 0.25521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.7547 2.7547 1.1100 1.1100 0.8332 0.8332 0.8895 0.7883 0.5235 0.5235
0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20952.25509232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14815496
PAW double counting = 18963.89039879 -18819.44553484
entropy T*S EENTRO = 0.04988712
eigenvalues EBANDS = -2163.02649907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34100678 eV
energy without entropy = -383.39089390 energy(sigma->0) = -383.35763582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6013410E-02 (-0.4981408E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1483017 magnetization
Broyden mixing:
rms(total) = 0.15965E-01 rms(broyden)= 0.15938E-01
rms(prec ) = 0.21409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
3.2562 2.5237 1.3773 1.3773 0.8934 0.8934 0.9669 0.9669 0.7551 0.5103
0.5103 0.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20960.37530896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22503812
PAW double counting = 18946.49667215 -18802.04485128
entropy T*S EENTRO = 0.05113743
eigenvalues EBANDS = -2154.99738623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34702019 eV
energy without entropy = -383.39815762 energy(sigma->0) = -383.36406600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1060331E-01 (-0.6765265E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1478220 magnetization
Broyden mixing:
rms(total) = 0.21996E-01 rms(broyden)= 0.21940E-01
rms(prec ) = 0.24887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
3.4138 2.5239 1.2888 1.2888 0.8697 0.8697 0.9300 0.8954 0.8954 0.4981
0.4981 0.4447 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20968.61962601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29036538
PAW double counting = 18937.44261732 -18792.98664577
entropy T*S EENTRO = 0.04937012
eigenvalues EBANDS = -2146.83138310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35762350 eV
energy without entropy = -383.40699362 energy(sigma->0) = -383.37408021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3232097E-03 (-0.1678573E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1487574 magnetization
Broyden mixing:
rms(total) = 0.11155E-01 rms(broyden)= 0.11128E-01
rms(prec ) = 0.14369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
3.7316 2.5074 1.3704 1.3704 1.0670 1.0670 0.9124 0.9124 0.7042 0.7042
0.5084 0.5084 0.4055 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20969.15729437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29257381
PAW double counting = 18934.92053344 -18790.46202793
entropy T*S EENTRO = 0.05021116
eigenvalues EBANDS = -2146.29897498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35730029 eV
energy without entropy = -383.40751145 energy(sigma->0) = -383.37403734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6919087E-02 (-0.1072557E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1482423 magnetization
Broyden mixing:
rms(total) = 0.87507E-02 rms(broyden)= 0.87461E-02
rms(prec ) = 0.11211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
4.5857 2.4563 2.2000 1.1063 1.1063 0.8715 0.8715 1.0968 0.9339 0.9339
0.7134 0.5049 0.5049 0.3981 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20973.52762229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32005684
PAW double counting = 18933.67063345 -18789.21136250
entropy T*S EENTRO = 0.05019105
eigenvalues EBANDS = -2141.96379451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36421938 eV
energy without entropy = -383.41441043 energy(sigma->0) = -383.38094973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8257706E-02 (-0.9612693E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1479239 magnetization
Broyden mixing:
rms(total) = 0.60915E-02 rms(broyden)= 0.60854E-02
rms(prec ) = 0.74175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
5.2306 2.5603 2.2712 1.4206 1.2711 1.2711 0.8776 0.8776 1.0034 1.0034
0.7252 0.7252 0.5049 0.5049 0.3982 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20978.07269317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34123965
PAW double counting = 18932.80180082 -18788.34199268
entropy T*S EENTRO = 0.05013890
eigenvalues EBANDS = -2137.44864920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37247709 eV
energy without entropy = -383.42261599 energy(sigma->0) = -383.38919005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7301318E-02 (-0.6628495E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1483063 magnetization
Broyden mixing:
rms(total) = 0.32528E-02 rms(broyden)= 0.32439E-02
rms(prec ) = 0.41159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
6.1306 2.7488 2.4812 1.3181 1.3181 0.8762 0.8762 1.1216 1.1216 1.0243
1.0243 0.7265 0.7265 0.5047 0.5047 0.3983 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20980.27352128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33829118
PAW double counting = 18932.35520285 -18787.89395027
entropy T*S EENTRO = 0.05030590
eigenvalues EBANDS = -2135.25378535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37977840 eV
energy without entropy = -383.43008430 energy(sigma->0) = -383.39654704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4350804E-02 (-0.2112307E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1481133 magnetization
Broyden mixing:
rms(total) = 0.29056E-02 rms(broyden)= 0.29006E-02
rms(prec ) = 0.34677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
6.5020 3.0188 2.4138 1.6151 1.6151 1.0904 1.0904 1.1356 0.8746 0.8746
0.9590 0.9590 0.7260 0.7260 0.5048 0.5048 0.3982 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20981.40746620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33660806
PAW double counting = 18934.35147313 -18789.89010524
entropy T*S EENTRO = 0.05047790
eigenvalues EBANDS = -2134.12279543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38412921 eV
energy without entropy = -383.43460711 energy(sigma->0) = -383.40095517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2548103E-02 (-0.1001920E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1480923 magnetization
Broyden mixing:
rms(total) = 0.18156E-02 rms(broyden)= 0.18141E-02
rms(prec ) = 0.22315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.2556 3.4015 2.4038 1.8088 1.6513 1.2197 1.2197 0.8770 0.8770 0.9410
0.9410 1.0712 0.9800 0.5048 0.5048 0.7253 0.7253 0.3982 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20981.85045046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33330729
PAW double counting = 18935.78610227 -18791.32429224
entropy T*S EENTRO = 0.05047299
eigenvalues EBANDS = -2133.67949574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38667731 eV
energy without entropy = -383.43715030 energy(sigma->0) = -383.40350164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2229572E-02 (-0.9249829E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1480736 magnetization
Broyden mixing:
rms(total) = 0.15153E-02 rms(broyden)= 0.15138E-02
rms(prec ) = 0.17851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
7.6225 3.6442 2.3093 2.3093 1.4922 1.4922 1.0980 1.0980 1.1713 1.1713
0.8730 0.8730 0.5048 0.5048 0.8756 0.8756 0.7349 0.7349 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.13598920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32920338
PAW double counting = 18937.35219298 -18792.89011320
entropy T*S EENTRO = 0.05052342
eigenvalues EBANDS = -2133.39240285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38890688 eV
energy without entropy = -383.43943030 energy(sigma->0) = -383.40574802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9790829E-03 (-0.6500446E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1480168 magnetization
Broyden mixing:
rms(total) = 0.15070E-02 rms(broyden)= 0.14981E-02
rms(prec ) = 0.17287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
7.7946 4.0878 2.4861 2.4861 1.6124 1.6124 1.2024 1.2024 0.8779 0.8779
0.9903 0.9903 1.0193 1.0193 0.5048 0.5048 0.7261 0.7261 0.7446 0.3982
0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.22515221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32676343
PAW double counting = 18936.88722515 -18792.42500728
entropy T*S EENTRO = 0.05041389
eigenvalues EBANDS = -2133.30180753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38988596 eV
energy without entropy = -383.44029986 energy(sigma->0) = -383.40669060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6829117E-03 (-0.3498876E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1479804 magnetization
Broyden mixing:
rms(total) = 0.16058E-02 rms(broyden)= 0.16050E-02
rms(prec ) = 0.17675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
7.9566 4.6042 2.5594 2.5594 1.6511 1.6511 1.1801 1.1801 1.0088 1.0088
0.8730 0.8730 0.9809 0.9809 0.5048 0.5048 0.8614 0.7376 0.7376 0.6842
0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.24556965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32518962
PAW double counting = 18936.78646097 -18792.32439190
entropy T*S EENTRO = 0.05047863
eigenvalues EBANDS = -2133.28041512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39056888 eV
energy without entropy = -383.44104751 energy(sigma->0) = -383.40739509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2276363E-03 (-0.1203308E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1479836 magnetization
Broyden mixing:
rms(total) = 0.72994E-03 rms(broyden)= 0.72577E-03
rms(prec ) = 0.81081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
8.0803 4.8322 2.5911 2.5911 1.6142 1.6142 1.1299 1.1299 0.8755 0.8755
1.0787 1.0787 1.0563 0.9060 0.9060 0.5048 0.5048 0.8100 0.8100 0.7207
0.7207 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.27822069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32508384
PAW double counting = 18937.08544485 -18792.62344661
entropy T*S EENTRO = 0.05050363
eigenvalues EBANDS = -2133.24784012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39079651 eV
energy without entropy = -383.44130014 energy(sigma->0) = -383.40763106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9741059E-04 (-0.6687452E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1479893 magnetization
Broyden mixing:
rms(total) = 0.36753E-03 rms(broyden)= 0.36503E-03
rms(prec ) = 0.43256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
8.2760 5.3101 2.7461 2.7461 1.8626 1.8626 1.0874 1.0874 1.2012 1.1581
1.1581 0.9414 0.9414 0.8760 0.8760 0.5048 0.5048 0.9140 0.9140 0.7279
0.7279 0.7615 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.29630140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32507928
PAW double counting = 18937.12031019 -18792.65827854
entropy T*S EENTRO = 0.05046691
eigenvalues EBANDS = -2133.22984894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39089392 eV
energy without entropy = -383.44136083 energy(sigma->0) = -383.40771623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1633523E-03 (-0.5549821E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1479858 magnetization
Broyden mixing:
rms(total) = 0.43170E-03 rms(broyden)= 0.43078E-03
rms(prec ) = 0.48400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
8.4748 5.5123 2.7598 2.7598 2.1594 1.4318 1.3272 1.3272 1.0725 1.0725
0.9819 0.9819 0.8785 0.8785 1.0569 1.0569 0.5048 0.5048 0.8401 0.8401
0.7610 0.7231 0.7231 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.33125643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32540406
PAW double counting = 18936.75444754 -18792.29248465
entropy T*S EENTRO = 0.05045754
eigenvalues EBANDS = -2133.19530390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39105728 eV
energy without entropy = -383.44151481 energy(sigma->0) = -383.40787645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3761635E-04 (-0.2191040E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1479719 magnetization
Broyden mixing:
rms(total) = 0.24960E-03 rms(broyden)= 0.24841E-03
rms(prec ) = 0.27759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
8.5265 5.7359 3.0472 2.3376 2.2043 2.2043 1.1429 1.1429 1.1569 1.1569
1.0497 1.0497 1.0388 1.0388 0.8766 0.8766 1.0482 1.0482 0.5048 0.5048
0.7326 0.7326 0.7778 0.7778 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.33995865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32542830
PAW double counting = 18936.76592666 -18792.30400686
entropy T*S EENTRO = 0.05044662
eigenvalues EBANDS = -2133.18660955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39109489 eV
energy without entropy = -383.44154151 energy(sigma->0) = -383.40791043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4946288E-04 (-0.2009917E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1479782 magnetization
Broyden mixing:
rms(total) = 0.17857E-03 rms(broyden)= 0.17783E-03
rms(prec ) = 0.20242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
8.6933 5.9833 3.3233 2.4945 2.4945 2.1875 1.4833 1.3485 1.0634 1.0634
1.0435 1.0435 0.8781 0.8781 1.0520 1.0520 0.5048 0.5048 1.0086 0.9784
0.9784 0.7255 0.7255 0.7979 0.7979 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.34606547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32545970
PAW double counting = 18936.89546960 -18792.43356603
entropy T*S EENTRO = 0.05046879
eigenvalues EBANDS = -2133.18058952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39114435 eV
energy without entropy = -383.44161314 energy(sigma->0) = -383.40796728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2777071E-04 (-0.1373536E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1479759 magnetization
Broyden mixing:
rms(total) = 0.13981E-03 rms(broyden)= 0.13941E-03
rms(prec ) = 0.15309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
8.8107 6.1842 3.7932 2.6170 2.6170 1.9248 1.9248 1.1572 1.1572 1.1115
1.1115 0.9523 0.9523 0.8782 0.8782 0.5048 0.5048 1.0902 1.0902 1.0305
1.0305 0.8040 0.7843 0.7843 0.7295 0.7295 0.3982 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.35014682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32532188
PAW double counting = 18936.86114206 -18792.39921677
entropy T*S EENTRO = 0.05045411
eigenvalues EBANDS = -2133.17640517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39117213 eV
energy without entropy = -383.44162624 energy(sigma->0) = -383.40799016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8580648E-05 (-0.5463977E-07)
number of electron 184.0000099 magnetization
augmentation part 6.1479759 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.05597298
-Hartree energ DENC = -20982.35420477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32533410
PAW double counting = 18936.83582022 -18792.37387210
entropy T*S EENTRO = 0.05045343
eigenvalues EBANDS = -2133.17239017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39118071 eV
energy without entropy = -383.44163414 energy(sigma->0) = -383.40799852
--------------------------------------------------------------------------------------------------------
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 -57.5844 2 -57.4236 3 -57.9644 4 -57.6562 5 -57.5579
6 -58.0302 7 -93.0684 8 -93.5212 9 -93.0480 10 -92.7817
11 -92.7600 12 -93.1892 13 -93.5842 14 -93.1301 15 -92.8097
16 -92.7726 17 -79.3695 18 -79.7103 19 -80.4308 20 -80.2445
21 -79.5271 22 -79.8143 23 -80.5058 24 -80.3058 25 -71.9688
26 -72.2004 27 -72.2613 28 -71.9230 29 -72.1359 30 -72.3091
31 -41.6999 32 -41.6065 33 -43.4114 34 -41.2181 35 -41.1736
36 -41.2803 37 -41.7606 38 -41.7968 39 -41.7312 40 -44.7580
41 -44.6908 42 -39.7480 43 -39.7270 44 -39.7026 45 -39.7615
46 -39.7107 47 -39.7842 48 -42.8980 49 -42.9206 50 -42.8963
51 -42.9931 52 -41.7704 53 -41.6873 54 -43.5466 55 -41.4393
56 -41.3935 57 -41.5000 58 -41.8270 59 -41.8541 60 -41.8019
61 -44.8246 62 -44.7439 63 -39.9134 64 -39.8344 65 -39.8309
66 -39.8129 67 -39.7199 68 -39.7797 69 -42.8996 70 -42.8998
71 -43.0149 72 -43.0364
E-fermi : -5.1657 XC(G=0): -1.0282 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0680 2.00000
2 -25.0080 2.00000
3 -24.5220 2.00000
4 -24.4510 2.00000
5 -24.1658 2.00000
6 -24.0621 2.00000
7 -23.6547 2.00000
8 -23.5299 2.00000
9 -20.5336 2.00000
10 -20.5002 2.00000
11 -20.3247 2.00000
12 -20.3132 2.00000
13 -19.5390 2.00000
14 -19.5354 2.00000
15 -17.3074 2.00000
16 -17.2262 2.00000
17 -16.8324 2.00000
18 -16.6981 2.00000
19 -16.4325 2.00000
20 -16.2742 2.00000
21 -13.7202 2.00000
22 -13.5936 2.00000
23 -13.3750 2.00000
24 -13.2274 2.00000
25 -12.8082 2.00000
26 -12.7473 2.00000
27 -12.5695 2.00000
28 -12.5121 2.00000
29 -12.2650 2.00000
30 -12.1385 2.00000
31 -11.7022 2.00000
32 -11.6331 2.00000
33 -11.4247 2.00000
34 -11.3612 2.00000
35 -11.3015 2.00000
36 -11.2968 2.00000
37 -10.5625 2.00000
38 -10.5138 2.00000
39 -10.2518 2.00000
40 -10.1734 2.00000
41 -10.0256 2.00000
42 -9.9212 2.00000
43 -9.8631 2.00000
44 -9.7814 2.00000
45 -9.6663 2.00000
46 -9.6411 2.00000
47 -9.5590 2.00000
48 -9.5461 2.00000
49 -9.4431 2.00000
50 -9.3960 2.00000
51 -9.2929 2.00000
52 -9.2023 2.00000
53 -9.1681 2.00000
54 -9.0986 2.00000
55 -9.0732 2.00000
56 -8.9343 2.00000
57 -8.8156 2.00000
58 -8.7090 2.00000
59 -8.6385 2.00000
60 -8.6309 2.00000
61 -8.4716 2.00000
62 -8.4421 2.00000
63 -8.2205 2.00000
64 -8.1682 2.00000
65 -8.1089 2.00000
66 -8.0671 2.00000
67 -7.9238 2.00000
68 -7.9175 2.00000
69 -7.8650 2.00000
70 -7.7891 2.00000
71 -7.5283 2.00000
72 -7.4573 2.00000
73 -7.4365 2.00000
74 -7.3480 2.00000
75 -7.1921 2.00000
76 -7.1113 2.00000
77 -7.0527 2.00000
78 -7.0382 2.00000
79 -6.8816 2.00000
80 -6.8493 2.00000
81 -6.7786 2.00000
82 -6.7277 2.00000
83 -6.7139 2.00000
84 -6.5639 2.00000
85 -6.1027 2.00000
86 -6.0482 2.00000
87 -5.9494 2.00000
88 -5.8877 2.00000
89 -5.3775 2.06046
90 -5.3736 2.05752
91 -5.3282 1.98651
92 -5.2990 1.89550
93 -0.8337 -0.00000
94 -0.7612 -0.00000
95 -0.3715 -0.00000
96 -0.2987 -0.00000
97 -0.1905 -0.00000
98 -0.1074 -0.00000
99 -0.0457 -0.00000
100 -0.0019 -0.00000
101 0.1528 -0.00000
102 0.2572 0.00000
103 0.2879 0.00000
104 0.3463 0.00000
105 0.3872 0.00000
106 0.4113 0.00000
107 0.5277 0.00000
108 0.5450 0.00000
109 0.5712 0.00000
110 0.6186 0.00000
111 0.6646 0.00000
112 0.6742 0.00000
113 0.6800 0.00000
114 0.7077 0.00000
115 0.7502 0.00000
116 0.7834 0.00000
117 0.8109 0.00000
118 0.8232 0.00000
119 0.8464 0.00000
120 0.8614 0.00000
121 0.9143 0.00000
122 0.9214 0.00000
123 0.9432 0.00000
124 1.0568 0.00000
125 1.0717 0.00000
126 1.0841 0.00000
127 1.0982 0.00000
128 1.1209 0.00000
129 1.1671 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.068 1.327 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4976.56271 4132.25913 5516.22137 667.73081 -456.88635 1338.25080
Hartree 6943.49311 6269.46328 7769.40312 566.45467 -385.45774 1284.59828
E(xc) -723.86332 -724.21946 -723.98444 0.27413 -0.29876 -0.01998
Local -13911.29333-12390.93652-15253.25422 -1226.41929 820.59148 -2624.55321
n-local -65.18757 -62.85776 -64.75936 -0.05580 -0.26532 -1.43232
augment 10.93825 10.19360 10.08195 -0.35747 1.46010 -0.04583
Kinetic 2746.44141 2742.35824 2722.67412 -7.25588 20.91361 3.86959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1460004 -10.9767602 -10.8547173 0.3711703 0.0570230 0.6673326
in kB -1.8061880 -1.9540796 -1.9323535 0.0660756 0.0101512 0.1187983
external PRESSURE = -1.8975404 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.309E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.328E+01 -.817E-04 -.480E-05 0.397E-04
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.304E+00 -.301E+01 -.267E+00 -.319E-04 -.125E-03 -.653E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.247E+00 -.427E-04 0.249E-04 -.139E-04
-.132E+03 -.310E+02 -.105E+03 0.129E+03 0.312E+02 0.102E+03 0.267E+01 -.170E+00 0.259E+01 -.191E-04 -.907E-04 0.363E-05
0.640E+02 -.642E+02 -.978E+02 -.613E+02 0.634E+02 0.964E+02 -.269E+01 0.920E+00 0.136E+01 0.149E-04 -.652E-04 0.411E-04
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 0.700E-05 -.117E-03 0.856E-04
0.849E+02 0.549E+02 -.980E+00 -.871E+02 -.568E+02 -.611E+00 0.218E+01 0.182E+01 0.160E+01 -.807E-04 -.440E-04 -.504E-04
0.118E+03 0.230E+02 -.219E+02 -.118E+03 -.259E+02 0.235E+02 0.152E+00 0.287E+01 -.162E+01 -.997E-04 0.187E-04 0.165E-05
-.210E+02 -.159E+03 0.267E+02 0.226E+02 0.162E+03 -.279E+02 -.162E+01 -.245E+01 0.120E+01 -.597E-04 0.460E-03 -.232E-03
-.411E+02 0.972E+02 0.776E+02 0.426E+02 -.981E+02 -.786E+02 -.155E+01 0.745E+00 0.943E+00 0.786E-03 0.163E-03 -.175E-03
0.195E+02 0.163E+03 -.767E+02 -.197E+02 -.165E+03 0.782E+02 0.217E+00 0.216E+01 -.145E+01 0.106E-03 -.470E-03 0.112E-03
-.392E+02 -.522E+02 -.467E+02 0.375E+02 0.549E+02 0.473E+02 0.170E+01 -.267E+01 -.568E+00 0.364E-04 -.708E-04 0.342E-04
-.432E+02 -.900E+02 -.562E+02 0.412E+02 0.896E+02 0.588E+02 0.206E+01 0.386E+00 -.263E+01 0.392E-04 -.676E-04 -.539E-05
-.212E+03 0.102E+03 0.505E+02 0.214E+03 -.105E+03 -.519E+02 -.193E+01 0.235E+01 0.149E+01 -.730E-04 -.171E-03 0.145E-03
0.510E+02 0.103E+03 0.894E+02 -.528E+02 -.104E+03 -.910E+02 0.180E+01 0.419E+00 0.161E+01 0.597E-04 0.161E-03 0.206E-03
0.714E+02 0.113E+03 -.103E+03 -.728E+02 -.113E+03 0.105E+03 0.144E+01 0.179E+00 -.190E+01 0.231E-03 0.617E-04 0.487E-05
-.843E+02 -.655E+02 0.261E+03 0.120E+03 0.630E+02 -.272E+03 -.360E+02 0.253E+01 0.104E+02 -.319E-04 -.112E-04 -.158E-03
0.782E+02 -.557E+02 -.103E+03 -.852E+02 0.528E+02 0.121E+03 0.696E+01 0.287E+01 -.177E+02 -.289E-03 0.100E-03 -.180E-03
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.170E+01 0.513E-05 -.747E-04 -.888E-04
0.235E+03 -.228E+03 -.516E+02 -.219E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 -.542E-04 0.295E-05 0.124E-03
-.398E+02 0.197E+02 0.296E+03 0.248E+02 -.485E+02 -.314E+03 0.150E+02 0.288E+02 0.186E+02 0.535E-04 -.656E-04 -.405E-04
-.212E+03 0.462E+02 -.842E+02 0.217E+03 -.447E+02 0.989E+02 -.534E+01 -.160E+01 -.147E+02 -.693E-04 -.433E-03 0.818E-04
-.873E+02 -.121E+03 0.251E+03 0.765E+02 0.880E+02 -.256E+03 0.108E+02 0.327E+02 0.557E+01 0.247E-04 -.257E-03 -.101E-03
-.311E+03 -.172E+03 -.279E+02 0.337E+03 0.158E+03 0.454E+01 -.264E+02 0.139E+02 0.233E+02 -.733E-05 -.235E-03 -.216E-04
-.803E+00 0.503E+02 -.639E+01 0.623E+00 -.520E+02 0.683E+01 0.124E+00 0.165E+01 -.415E+00 0.317E-03 0.180E-05 -.243E-03
0.994E+02 0.413E+02 -.204E+03 -.983E+02 -.565E+02 0.207E+03 -.113E+01 0.152E+02 -.312E+01 -.200E-04 0.100E-03 0.227E-03
0.252E+02 -.120E+03 0.736E+02 -.386E+02 0.120E+03 -.782E+02 0.134E+02 -.157E+00 0.444E+01 0.354E-03 0.282E-03 -.124E-03
-.438E+02 0.132E+03 -.782E-01 0.427E+02 -.132E+03 0.493E+00 0.109E+01 0.686E+00 -.442E+00 0.113E-03 0.232E-04 0.305E-03
-.704E+02 0.798E+02 -.212E+03 0.571E+02 -.852E+02 0.218E+03 0.133E+02 0.530E+01 -.602E+01 -.379E-04 -.335E-04 -.191E-03
-.745E+02 0.184E+03 0.101E+03 0.607E+02 -.186E+03 -.107E+03 0.139E+02 0.120E+01 0.594E+01 0.869E-04 0.298E-03 0.288E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.297E-04 -.109E-05 0.317E-04
0.940E+01 -.737E+02 -.428E+02 -.827E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.176E-04 0.142E-04 0.218E-04
0.457E+02 -.462E+02 0.775E+02 -.518E+02 0.495E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 -.302E-04 0.119E-04 -.446E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 -.786E-05 -.358E-04 -.177E-05
-.360E+02 0.599E+02 0.339E+02 0.406E+02 -.618E+02 -.359E+02 -.465E+01 0.189E+01 0.197E+01 0.138E-04 -.448E-04 -.265E-04
0.496E+02 0.583E+02 0.412E+02 -.534E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.380E-06 -.291E-04 -.217E-04
0.719E+02 0.144E+02 0.468E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.221E-04 -.314E-06 0.183E-04
0.567E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.137E-05 0.206E-04 -.138E-04
0.311E+01 0.677E+02 0.277E+02 0.142E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.248E-04 0.274E-04 -.338E-06
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.990E+02 0.458E+01 -.402E+01 0.567E+01 0.120E-04 -.196E-04 -.796E-05
0.113E+03 0.288E+00 -.450E+02 -.121E+03 -.217E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.399E-04 0.150E-04 0.458E-05
-.115E+02 -.344E+02 0.489E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.863E+00 0.286E+01 0.534E-04 0.558E-04 -.575E-04
0.895E+01 -.628E+02 -.272E+02 -.901E+01 0.653E+02 0.291E+02 0.603E-01 -.245E+01 -.189E+01 0.222E-04 0.847E-04 0.498E-05
-.106E+02 0.414E+02 -.862E+01 0.120E+02 -.435E+02 0.102E+02 -.147E+01 0.212E+01 -.159E+01 0.110E-03 -.193E-04 -.648E-05
-.528E+01 0.229E+02 0.575E+02 0.541E+01 -.237E+02 -.606E+02 -.127E+00 0.730E+00 0.300E+01 0.837E-04 0.810E-05 -.392E-04
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.621E+02 0.475E+00 0.194E+01 0.205E+01 0.125E+01 -.123E-04 -.991E-04 -.319E-04
-.156E+02 0.442E+02 -.322E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 0.937E-04 -.676E-04 0.175E-04
0.866E+02 -.191E+02 -.264E+02 -.933E+02 0.214E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 -.166E-03 0.644E-04 0.128E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.420E+01 -.474E+01 0.869E-04 0.117E-03 0.138E-03
-.379E+02 -.385E+02 0.710E+02 0.426E+02 0.406E+02 -.758E+02 -.478E+01 -.215E+01 0.484E+01 -.441E-04 -.180E-04 0.585E-04
0.526E+01 -.545E+02 -.589E+02 -.425E+01 0.577E+02 0.650E+02 -.118E+01 -.321E+01 -.631E+01 0.316E-04 -.270E-04 -.108E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.551E+00 -.104E+00 -.522E+01 -.131E-04 -.169E-04 0.131E-04
-.945E+02 0.159E+02 -.785E+01 0.994E+02 -.177E+02 0.701E+01 -.490E+01 0.182E+01 0.842E+00 -.233E-04 -.177E-04 -.528E-05
-.373E+02 -.631E+02 0.749E+02 0.402E+02 0.699E+02 -.778E+02 -.297E+01 -.685E+01 0.287E+01 0.227E-04 0.238E-04 -.272E-04
0.125E+02 -.500E+01 -.831E+02 -.125E+02 0.399E+01 0.886E+02 0.463E-01 0.102E+01 -.535E+01 0.101E-04 -.207E-04 0.594E-04
0.351E+02 0.243E+02 0.191E+01 -.382E+02 -.280E+02 -.422E+01 0.326E+01 0.370E+01 0.239E+01 -.319E-04 -.398E-04 -.347E-04
0.379E+02 -.679E+02 -.114E+02 -.399E+02 0.726E+02 0.107E+02 0.209E+01 -.476E+01 0.777E+00 -.185E-04 0.115E-04 0.214E-05
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.873E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.147E-05 -.787E-04 0.359E-04
0.375E+01 -.358E+02 -.736E+02 -.352E+01 0.364E+02 0.789E+02 -.230E+00 -.557E+00 -.532E+01 -.223E-05 -.298E-04 0.280E-05
0.615E+02 -.156E+02 -.432E+00 -.662E+02 0.133E+02 -.670E+00 0.474E+01 0.232E+01 0.110E+01 0.380E-04 -.120E-04 0.242E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 -.779E-05 -.662E-04 -.730E-05
-.377E+02 -.904E+02 -.710E+02 0.380E+02 0.964E+02 0.767E+02 -.336E+00 -.605E+01 -.568E+01 -.808E-05 -.914E-04 -.352E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.727E+00 0.158E+00 0.298E+01 -.790E-05 -.109E-04 0.420E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.602E-04 -.215E-04 0.109E-04
0.365E+02 0.452E+02 0.283E+00 -.392E+02 -.465E+02 0.701E+00 0.263E+01 0.134E+01 -.984E+00 0.285E-04 0.415E-04 0.300E-04
0.597E+01 0.223E+01 0.532E+02 -.651E+01 -.453E+00 -.557E+02 0.538E+00 -.178E+01 0.249E+01 0.110E-04 0.196E-04 0.538E-04
0.351E+02 -.174E+01 -.293E+02 -.374E+02 0.375E+01 0.295E+02 0.232E+01 -.201E+01 -.194E+00 0.104E-03 -.364E-04 -.121E-05
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.395E+00 0.705E-04 0.807E-04 -.293E-04
-.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.133E+01 -.688E+01 -.167E+01 -.808E-05 -.285E-04 -.441E-04
-.765E+02 0.576E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 -.296E-04 0.282E-04 -.628E-04
-.708E+02 0.120E+02 0.649E+02 0.759E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 -.686E-05 0.402E-04 0.579E-04
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.329E-05 0.752E-04 0.217E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.592E+02 -.314E+02 0.448E-12 0.199E-12 -.114E-12 -.394E+02 0.592E+02 0.314E+02 0.154E-02 -.729E-03 0.653E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38519 10.54560 4.83611 0.001132 0.002759 -0.008517
7.94408 7.94239 4.10301 0.008352 -0.000346 0.003842
4.03827 9.12134 3.35483 0.001991 -0.002923 -0.001188
19.42075 12.77036 7.35388 0.012619 0.020665 0.013582
16.52803 11.61575 7.37684 0.073191 0.153593 -0.002205
17.92257 15.51269 7.35223 -0.003002 -0.004052 0.005816
8.00313 9.80612 4.20836 0.001926 0.003022 0.009118
4.98428 10.71584 3.62117 -0.002925 -0.004576 -0.001304
10.74665 10.78987 5.34946 0.010241 -0.002629 0.001273
13.41931 9.50122 5.35892 -0.039766 -0.112100 -0.023254
11.17715 8.44811 7.21660 0.016124 -0.004675 -0.007297
18.23705 11.49382 6.63775 0.038488 0.032671 -0.028334
19.35012 14.50386 6.68198 -0.009914 -0.013014 -0.017012
19.14462 8.44081 6.58115 0.010735 0.035725 0.016842
17.19877 6.41279 5.52576 -0.003248 0.026344 0.003578
17.04458 7.33179 8.44928 0.025968 0.005486 0.048338
8.38195 10.46973 2.74218 -0.006106 -0.015443 -0.002356
9.20242 10.21171 5.27351 -0.013484 -0.003808 -0.009353
5.71891 11.23208 2.20684 0.008471 -0.003652 0.011325
3.92376 11.93861 4.02421 0.014953 -0.008534 0.000220
18.16646 11.65918 4.99054 -0.022771 0.030035 0.037704
18.82610 9.99993 6.99955 0.023023 -0.057387 -0.001859
19.21981 14.28841 5.02443 0.004157 0.008939 0.001291
20.77859 15.33043 6.91650 0.012286 0.016591 0.006459
11.78999 9.53173 5.97359 -0.055998 -0.001918 0.020902
10.30445 9.20433 8.49687 -0.023396 0.002792 0.000868
14.07302 11.09312 5.44892 -0.036904 0.152797 -0.125862
17.78561 7.39814 6.85372 -0.010244 -0.017308 -0.026696
18.10177 7.70696 9.75506 -0.034672 -0.022760 -0.032422
18.24937 5.15965 4.96637 0.012073 -0.005180 -0.021613
6.03689 9.97358 5.71330 -0.000722 -0.002623 -0.001418
6.61997 11.56218 5.19884 0.005742 0.004822 -0.003495
7.61503 10.87012 2.28089 0.004113 0.001057 -0.005388
7.78965 7.48328 5.09117 -0.000872 -0.004022 -0.006001
8.89606 7.56238 3.70135 -0.006644 -0.003571 0.005708
7.14109 7.60029 3.43264 -0.005418 -0.000576 -0.001367
3.24269 9.24475 2.60401 0.000580 0.003792 -0.000328
3.57229 8.76610 4.28744 -0.001619 0.001742 0.001926
4.71059 8.32531 3.00038 -0.002604 -0.000693 0.000859
5.16490 11.69395 1.55852 -0.015403 0.010841 -0.011955
3.07267 11.69160 4.41558 -0.011501 -0.009086 0.008741
11.23869 11.18942 4.00080 -0.002487 0.001241 0.009185
10.71296 11.96700 6.26531 0.001071 -0.001108 0.000063
14.14330 8.45308 6.15042 -0.010342 0.039338 -0.024963
13.48593 9.15423 3.90948 -0.002681 -0.024163 -0.028062
10.23326 7.46448 6.61182 0.003446 0.005188 -0.001583
12.36184 7.76300 7.80534 -0.001650 0.000843 -0.005735
9.35564 9.53369 8.33288 0.006756 -0.002647 0.000413
10.78460 9.81162 9.15703 0.000250 0.006828 0.004064
14.76775 11.39436 4.76357 -0.090863 -0.051024 0.058745
14.25092 11.53895 6.34831 -0.176770 -0.027756 -0.174891
19.29649 12.80142 8.45064 0.005422 -0.002254 -0.017154
20.44241 12.39460 7.16763 0.015116 0.007455 -0.003219
18.53703 12.50714 4.66353 -0.015185 -0.029292 0.014249
16.52929 11.41818 8.45413 0.036182 0.001337 0.173105
15.87005 10.87753 6.89854 0.190862 -0.060505 0.081256
16.09089 12.61689 7.20913 0.068773 -0.084086 0.037461
17.89987 16.52113 6.91159 -0.000575 0.006508 -0.004155
17.98422 15.62295 8.44638 -0.000514 0.002651 0.000357
16.96034 15.02921 7.12428 0.008131 0.007193 0.002298
19.46160 15.03636 4.45524 -0.000859 -0.008818 0.002533
20.78885 16.03154 7.58585 0.002384 -0.005059 -0.007329
19.49163 8.34036 5.13017 -0.001076 0.003880 -0.000022
20.32074 8.03395 7.40322 -0.000538 0.006732 0.000200
15.94552 5.77322 6.01852 0.001053 0.001640 -0.000129
16.95363 7.27079 4.33156 0.001511 -0.007253 0.010414
15.92986 8.31944 8.54376 -0.008567 0.001927 0.007587
16.52897 5.94335 8.62627 0.002687 -0.006551 -0.003727
18.29883 8.67855 9.97918 0.004522 0.012566 0.000254
18.91199 7.12454 9.95141 0.006934 0.001783 0.004254
18.98841 5.38082 4.30252 -0.016546 -0.001449 0.005783
18.53624 4.40434 5.58487 -0.005395 -0.007949 -0.000421
-----------------------------------------------------------------------------------
total drift: -0.027689 -0.005142 0.018976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3911807062 eV
energy without entropy= -383.4416341388 energy(sigma->0) = -383.40799852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.674 1.510 0.017 2.201
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.987 0.240 1.905
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.965 2.235 0.014 3.214
28 0.975 2.196 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 696.242
User time (sec): 614.876
System time (sec): 81.366
Elapsed time (sec): 697.717
Maximum memory used (kb): 1306580.
Average memory used (kb): N/A
Minor page faults: 396191
Major page faults: 0
Voluntary context switches: 12693