iterations/neb0_image08_iter4_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:05:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.478- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.545 0.583 0.481- 55 1.07 56 1.11 57 1.12 12 1.84
6 0.590 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.369- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.473 0.369- 45 1.48 44 1.50 27 1.71 25 1.73
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.600 0.576 0.430- 22 1.64 21 1.66 5 1.84 4 1.88
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.566 0.322 0.356- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.287 0.522 0.195- 33 0.98 7 1.65
18 0.315 0.509 0.364- 9 1.65 7 1.65
19 0.198 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.598 0.584 0.320- 54 0.98 12 1.66
22 0.620 0.502 0.454- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.73 9 1.75 11 1.76
26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.72
27 0.475 0.553 0.374- 50 1.04 51 1.04 10 1.71
28 0.585 0.371 0.445- 14 1.73 16 1.75 15 1.76
29 0.596 0.387 0.638- 70 1.02 69 1.02 16 1.73
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.228 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.267 0.373 0.352- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.382 0.558 0.279- 9 1.49
43 0.365 0.597 0.430- 9 1.49
44 0.479 0.421 0.423- 10 1.50
45 0.457 0.456 0.273- 10 1.48
46 0.349 0.372 0.453- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.04
51 0.482 0.576 0.435- 27 1.04
52 0.635 0.641 0.551- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.543 0.572 0.551- 5 1.07
56 0.523 0.545 0.449- 5 1.11
57 0.529 0.632 0.468- 5 1.12
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.558 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.418 0.329- 14 1.49
64 0.670 0.403 0.481- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.222 0.360- 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)
0.220654220 0.525849290 0.335086090
0.272626660 0.395679180 0.286202710
0.142427140 0.454633500 0.236329640
0.639578940 0.639952180 0.477543110
0.544539240 0.582560490 0.481147030
0.589597090 0.777073310 0.477465490
0.274618970 0.488855390 0.293248220
0.173972680 0.534352750 0.254084630
0.366044280 0.537970930 0.369328020
0.454602960 0.473311450 0.369424750
0.380302910 0.421098690 0.494034530
0.600170830 0.576197530 0.430280450
0.637197850 0.726624450 0.432809860
0.630301290 0.423346540 0.426013260
0.565586770 0.321783890 0.355584450
0.560198120 0.367978080 0.550149400
0.287213470 0.522055480 0.195467970
0.314571290 0.509183740 0.364203190
0.198463400 0.560185940 0.159787650
0.138611920 0.595486720 0.280947430
0.597641550 0.584372160 0.320005510
0.619699410 0.501513710 0.453964260
0.632849410 0.715837030 0.322280020
0.684788750 0.767957730 0.448428050
0.400929750 0.475180240 0.410823220
0.351327960 0.458705750 0.579062620
0.475156260 0.552787610 0.373611710
0.585052000 0.371476210 0.444567900
0.595670550 0.386804560 0.637766480
0.600423240 0.259491160 0.318408670
0.209052730 0.497241850 0.393556780
0.228488090 0.576671470 0.359259100
0.261656100 0.542067380 0.164727230
0.267476790 0.372729240 0.352080980
0.304355240 0.376683130 0.259426390
0.245858600 0.378577010 0.241509640
0.115911140 0.460800390 0.186267690
0.126897180 0.436868680 0.298497760
0.164840710 0.414829770 0.212694850
0.179985020 0.583259630 0.116570000
0.110243520 0.583141630 0.307041470
0.382448190 0.558048540 0.279383630
0.364924630 0.596924400 0.430353450
0.479287150 0.421365790 0.422641630
0.457392190 0.456255030 0.273299890
0.348938680 0.371780640 0.453436320
0.419901870 0.386705240 0.532993540
0.319696580 0.475241600 0.568183640
0.367299240 0.489132290 0.623108840
0.499998310 0.568393270 0.330124340
0.481546880 0.575976550 0.434602070
0.635382720 0.641499040 0.550684230
0.673604570 0.621181140 0.465169900
0.610081290 0.626824270 0.298220840
0.543304510 0.572459120 0.551209740
0.522930430 0.544802280 0.448683320
0.528640590 0.632326010 0.468022020
0.588838220 0.827493100 0.448105270
0.591650580 0.782584280 0.550420880
0.557519270 0.752901600 0.462285430
0.640896070 0.753257580 0.284344220
0.685139000 0.803017750 0.493053230
0.641900540 0.418470680 0.329358140
0.669538840 0.403152360 0.480899700
0.523685130 0.290120590 0.388593680
0.557288250 0.365008840 0.276113590
0.523223860 0.417390180 0.557064620
0.543147420 0.298616480 0.562473910
0.602135300 0.435393490 0.652658820
0.622598060 0.357642700 0.650794490
0.625111300 0.270481570 0.274202070
0.610044100 0.221680690 0.359634460
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)
0.22065422 0.52584929 0.33508609
0.27262666 0.39567918 0.28620271
0.14242714 0.45463350 0.23632964
0.63957894 0.63995218 0.47754311
0.54453924 0.58256049 0.48114703
0.58959709 0.77707331 0.47746549
0.27461897 0.48885539 0.29324822
0.17397268 0.53435275 0.25408463
0.36604428 0.53797093 0.36932802
0.45460296 0.47331145 0.36942475
0.38030291 0.42109869 0.49403453
0.60017083 0.57619753 0.43028045
0.63719785 0.72662445 0.43280986
0.63030129 0.42334654 0.42601326
0.56558677 0.32178389 0.35558445
0.56019812 0.36797808 0.55014940
0.28721347 0.52205548 0.19546797
0.31457129 0.50918374 0.36420319
0.19846340 0.56018594 0.15978765
0.13861192 0.59548672 0.28094743
0.59764155 0.58437216 0.32000551
0.61969941 0.50151371 0.45396426
0.63284941 0.71583703 0.32228002
0.68478875 0.76795773 0.44842805
0.40092975 0.47518024 0.41082322
0.35132796 0.45870575 0.57906262
0.47515626 0.55278761 0.37361171
0.58505200 0.37147621 0.44456790
0.59567055 0.38680456 0.63776648
0.60042324 0.25949116 0.31840867
0.20905273 0.49724185 0.39355678
0.22848809 0.57667147 0.35925910
0.26165610 0.54206738 0.16472723
0.26747679 0.37272924 0.35208098
0.30435524 0.37668313 0.25942639
0.24585860 0.37857701 0.24150964
0.11591114 0.46080039 0.18626769
0.12689718 0.43686868 0.29849776
0.16484071 0.41482977 0.21269485
0.17998502 0.58325963 0.11657000
0.11024352 0.58314163 0.30704147
0.38244819 0.55804854 0.27938363
0.36492463 0.59692440 0.43035345
0.47928715 0.42136579 0.42264163
0.45739219 0.45625503 0.27329989
0.34893868 0.37178064 0.45343632
0.41990187 0.38670524 0.53299354
0.31969658 0.47524160 0.56818364
0.36729924 0.48913229 0.62310884
0.49999831 0.56839327 0.33012434
0.48154688 0.57597655 0.43460207
0.63538272 0.64149904 0.55068423
0.67360457 0.62118114 0.46516990
0.61008129 0.62682427 0.29822084
0.54330451 0.57245912 0.55120974
0.52293043 0.54480228 0.44868332
0.52864059 0.63232601 0.46802202
0.58883822 0.82749310 0.44810527
0.59165058 0.78258428 0.55042088
0.55751927 0.75290160 0.46228543
0.64089607 0.75325758 0.28434422
0.68513900 0.80301775 0.49305323
0.64190054 0.41847068 0.32935814
0.66953884 0.40315236 0.48089970
0.52368513 0.29012059 0.38859368
0.55728825 0.36500884 0.27611359
0.52322386 0.41739018 0.55706462
0.54314742 0.29861648 0.56247391
0.60213530 0.43539349 0.65265882
0.62259806 0.35764270 0.65079449
0.62511130 0.27048157 0.27420207
0.61004410 0.22168069 0.35963446
position of ions in cartesian coordinates (Angst):
6.61962660 10.51698580 5.02629135
8.17879980 7.91358360 4.29304065
4.27281420 9.09267000 3.54494460
19.18736820 12.79904360 7.16314665
16.33617720 11.65120980 7.21720545
17.68791270 15.54146620 7.16198235
8.23856910 9.77710780 4.39872330
5.21918040 10.68705500 3.81126945
10.98132840 10.75941860 5.53992030
13.63808880 9.46622900 5.54137125
11.40908730 8.42197380 7.41051795
18.00512490 11.52395060 6.45420675
19.11593550 14.53248900 6.49214790
18.90903870 8.46693080 6.39019890
16.96760310 6.43567780 5.33376675
16.80594360 7.35956160 8.25224100
8.61640410 10.44110960 2.93201955
9.43713870 10.18367480 5.46304785
5.95390200 11.20371880 2.39681475
4.15835760 11.90973440 4.21421145
17.92924650 11.68744320 4.80008265
18.59098230 10.03027420 6.80946390
18.98548230 14.31674060 4.83420030
20.54366250 15.35915460 6.72642075
12.02789250 9.50360480 6.16234830
10.53983880 9.17411500 8.68593930
14.25468780 11.05575220 5.60417565
17.55156000 7.42952420 6.66851850
17.87011650 7.73609120 9.56649720
18.01269720 5.18982320 4.77613005
6.27158190 9.94483700 5.90335170
6.85464270 11.53342940 5.38888650
7.84968300 10.84134760 2.47090845
8.02430370 7.45458480 5.28121470
9.13065720 7.53366260 3.89139585
7.37575800 7.57154020 3.62264460
3.47733420 9.21600780 2.79401535
3.80691540 8.73737360 4.47746640
4.94522130 8.29659540 3.19042275
5.39955060 11.66519260 1.74855000
3.30730560 11.66283260 4.60562205
11.47344570 11.16097080 4.19075445
10.94773890 11.93848800 6.45530175
14.37861450 8.42731580 6.33962445
13.72176570 9.12510060 4.09949835
10.46816040 7.43561280 6.80154480
12.59705610 7.73410480 7.99490310
9.59089740 9.50483200 8.52275460
11.01897720 9.78264580 9.34663260
14.99994930 11.36786540 4.95186510
14.44640640 11.51953100 6.51903105
19.06148160 12.82998080 8.26026345
20.20813710 12.42362280 6.97754850
18.30243870 12.53648540 4.47331260
16.29913530 11.44918240 8.26814610
15.68791290 10.89604560 6.73024980
15.85921770 12.64652020 7.02033030
17.66514660 16.54986200 6.72157905
17.74951740 15.65168560 8.25631320
16.72557810 15.05803200 6.93428145
19.22688210 15.06515160 4.26516330
20.55417000 16.06035500 7.39579845
19.25701620 8.36941360 4.94037210
20.08616520 8.06304720 7.21349550
15.71055390 5.80241180 5.82890520
16.71864750 7.30017680 4.14170385
15.69671580 8.34780360 8.35596930
16.29442260 5.97232960 8.43710865
18.06405900 8.70786980 9.78988230
18.67794180 7.15285400 9.76191735
18.75333900 5.40963140 4.11303105
18.30132300 4.43361380 5.39451690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1430 (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) : 0.1452281E+04 (-0.4425667E+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 = 15348.19656559
-Hartree energ DENC = -20862.29608923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74348617
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05666948
eigenvalues EBANDS = -1104.15624724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.28099800 eV
energy without entropy = 1452.33766747 energy(sigma->0) = 1452.29988782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220999E+04 (-0.1146060E+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 = 15348.19656559
-Hartree energ DENC = -20862.29608923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74348617
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05746250
eigenvalues EBANDS = -2325.26964361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.28173360 eV
energy without entropy = 231.22427110 energy(sigma->0) = 231.26257944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906728E+03 (-0.5872013E+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 = 15348.19656559
-Hartree energ DENC = -20862.29608923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74348617
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03181000
eigenvalues EBANDS = -2915.91681002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.39108531 eV
energy without entropy = -359.42289530 energy(sigma->0) = -359.40168864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7273179E+02 (-0.7244335E+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 = 15348.19656559
-Hartree energ DENC = -20862.29608923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74348617
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939055
eigenvalues EBANDS = -2988.65618093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.12287566 eV
energy without entropy = -432.16226621 energy(sigma->0) = -432.13600585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1656328E+01 (-0.1653174E+01)
number of electron 183.9999906 magnetization
augmentation part 8.2724896 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -20862.29608923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74348617
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03971827
eigenvalues EBANDS = -2990.31283663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77920364 eV
energy without entropy = -433.81892192 energy(sigma->0) = -433.79244307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4564076E+02 (-0.1464109E+02)
number of electron 183.9999926 magnetization
augmentation part 6.3841354 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21289.42518420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.86696705
PAW double counting = 10140.87692256 -9995.37881826
entropy T*S EENTRO = 0.05428139
eigenvalues EBANDS = -2537.57087841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.13843867 eV
energy without entropy = -388.19272006 energy(sigma->0) = -388.15653247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463881E+01 (-0.1331867E+01)
number of electron 183.9999930 magnetization
augmentation part 6.0987410 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.10629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21433.22966263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.00875666
PAW double counting = 15066.91128372 -14922.14391977
entropy T*S EENTRO = 0.03505494
eigenvalues EBANDS = -2397.69434189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.67455780 eV
energy without entropy = -384.70961274 energy(sigma->0) = -384.68624278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1450896E+01 (-0.1909182E+00)
number of electron 183.9999929 magnetization
augmentation part 6.1885675 magnetization
Broyden mixing:
rms(total) = 0.43058E+00 rms(broyden)= 0.43052E+00
rms(prec ) = 0.44973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.2622 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21507.63371831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.00209376
PAW double counting = 17332.30726204 -17187.76141706
entropy T*S EENTRO = 0.05165417
eigenvalues EBANDS = -2325.62780749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22366170 eV
energy without entropy = -383.27531588 energy(sigma->0) = -383.24087976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5337784E+00 (-0.9480720E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1648183 magnetization
Broyden mixing:
rms(total) = 0.11746E+00 rms(broyden)= 0.11732E+00
rms(prec ) = 0.13676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.3076 1.0386 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21590.44826400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05818686
PAW double counting = 18997.60584492 -18853.35862666
entropy T*S EENTRO = 0.03808979
eigenvalues EBANDS = -2246.02338544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68988335 eV
energy without entropy = -382.72797314 energy(sigma->0) = -382.70257995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5313153E-01 (-0.2647918E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1539105 magnetization
Broyden mixing:
rms(total) = 0.86581E-01 rms(broyden)= 0.86469E-01
rms(prec ) = 0.10281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.2891 1.2215 0.9014 0.9014 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21609.58274915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58977315
PAW double counting = 19088.34788612 -18944.07814283
entropy T*S EENTRO = 0.03802573
eigenvalues EBANDS = -2227.38981602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63675182 eV
energy without entropy = -382.67477755 energy(sigma->0) = -382.64942706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2853655E-01 (-0.5092542E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1510882 magnetization
Broyden mixing:
rms(total) = 0.67737E-01 rms(broyden)= 0.67671E-01
rms(prec ) = 0.83737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.2132 1.4711 1.0410 1.0410 0.6930 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21620.06567899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77554651
PAW double counting = 19086.95881091 -18942.65028170
entropy T*S EENTRO = 0.04340315
eigenvalues EBANDS = -2217.10828633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60821527 eV
energy without entropy = -382.65161842 energy(sigma->0) = -382.62268299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1517454E-01 (-0.6819644E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1529035 magnetization
Broyden mixing:
rms(total) = 0.49901E-01 rms(broyden)= 0.49821E-01
rms(prec ) = 0.64719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.0856 2.0856 1.1154 1.1154 0.8211 0.5661 0.5661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21632.98619985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96846310
PAW double counting = 19064.60285283 -18920.25081008
entropy T*S EENTRO = 0.04610516
eigenvalues EBANDS = -2204.41172308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59304073 eV
energy without entropy = -382.63914589 energy(sigma->0) = -382.60840912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1961665E-01 (-0.1667924E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1502277 magnetization
Broyden mixing:
rms(total) = 0.47548E-01 rms(broyden)= 0.47519E-01
rms(prec ) = 0.59482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
2.4078 2.4078 1.1340 1.1340 0.8984 0.6896 0.6896 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21649.21980421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26081852
PAW double counting = 19069.92819606 -18925.53953089
entropy T*S EENTRO = 0.05267167
eigenvalues EBANDS = -2188.49404641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57342409 eV
energy without entropy = -382.62609576 energy(sigma->0) = -382.59098131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4042665E-02 (-0.2864491E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1466312 magnetization
Broyden mixing:
rms(total) = 0.64695E-01 rms(broyden)= 0.64497E-01
rms(prec ) = 0.73888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.5054 2.5054 1.0786 1.0786 0.9968 0.9968 0.6268 0.4880 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21663.44605098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45632704
PAW double counting = 19043.25059845 -18898.83251306
entropy T*S EENTRO = 0.04970483
eigenvalues EBANDS = -2174.48571889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56938142 eV
energy without entropy = -382.61908625 energy(sigma->0) = -382.58594970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2556579E-02 (-0.1206405E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1466492 magnetization
Broyden mixing:
rms(total) = 0.29064E-01 rms(broyden)= 0.28925E-01
rms(prec ) = 0.36072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
2.6464 2.6464 1.0969 1.0969 1.0621 1.0621 0.6072 0.6072 0.4505 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21669.55115356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53409080
PAW double counting = 19038.19801838 -18893.77247012
entropy T*S EENTRO = 0.05297247
eigenvalues EBANDS = -2168.46655400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56682484 eV
energy without entropy = -382.61979731 energy(sigma->0) = -382.58448233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2727847E-02 (-0.6910466E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1445620 magnetization
Broyden mixing:
rms(total) = 0.14695E-01 rms(broyden)= 0.14635E-01
rms(prec ) = 0.21452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
3.3921 2.5499 1.3051 1.3051 1.0256 1.0256 0.6756 0.6756 0.6634 0.4731
0.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21677.56608798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63657924
PAW double counting = 19032.10155208 -18887.66792295
entropy T*S EENTRO = 0.05268510
eigenvalues EBANDS = -2160.56462936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56955269 eV
energy without entropy = -382.62223779 energy(sigma->0) = -382.58711439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7041498E-02 (-0.4406927E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1437725 magnetization
Broyden mixing:
rms(total) = 0.14201E-01 rms(broyden)= 0.14166E-01
rms(prec ) = 0.18356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
3.6638 2.4435 1.4329 1.1994 1.1994 1.0643 1.0643 0.6676 0.6676 0.6120
0.4740 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21687.03484523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72399070
PAW double counting = 19014.86571430 -18870.42134521
entropy T*S EENTRO = 0.05093347
eigenvalues EBANDS = -2151.19931340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57659419 eV
energy without entropy = -382.62752766 energy(sigma->0) = -382.59357201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9392290E-02 (-0.2749518E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1445280 magnetization
Broyden mixing:
rms(total) = 0.99458E-02 rms(broyden)= 0.99180E-02
rms(prec ) = 0.12724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
4.3385 2.4699 1.6670 1.6670 1.0868 1.0868 1.0026 1.0026 0.6843 0.6843
0.5358 0.4871 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21692.55915275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75852189
PAW double counting = 19015.09645023 -18870.65048381
entropy T*S EENTRO = 0.05150660
eigenvalues EBANDS = -2145.72109982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58598648 eV
energy without entropy = -382.63749308 energy(sigma->0) = -382.60315534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1069335E-01 (-0.1367882E-03)
number of electron 183.9999929 magnetization
augmentation part 6.1446112 magnetization
Broyden mixing:
rms(total) = 0.71594E-02 rms(broyden)= 0.71539E-02
rms(prec ) = 0.86993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
5.4631 2.5636 2.2467 1.5328 1.1667 1.1667 0.9972 0.9972 0.8966 0.6743
0.6743 0.5404 0.4807 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21698.50673732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77842454
PAW double counting = 19008.96067481 -18864.51074942
entropy T*S EENTRO = 0.05129249
eigenvalues EBANDS = -2139.80785611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59667983 eV
energy without entropy = -382.64797232 energy(sigma->0) = -382.61377733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6302599E-02 (-0.9792887E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1444195 magnetization
Broyden mixing:
rms(total) = 0.43764E-02 rms(broyden)= 0.43442E-02
rms(prec ) = 0.52490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
5.7904 2.6082 2.4096 1.2947 1.2947 1.2889 1.0769 1.0769 0.8066 0.8066
0.6784 0.6784 0.5493 0.4803 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21701.32020111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78815092
PAW double counting = 19009.04294143 -18864.59270854
entropy T*S EENTRO = 0.05206351
eigenvalues EBANDS = -2137.01149982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60298243 eV
energy without entropy = -382.65504594 energy(sigma->0) = -382.62033693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4435865E-02 (-0.3681189E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1440872 magnetization
Broyden mixing:
rms(total) = 0.38914E-02 rms(broyden)= 0.38887E-02
rms(prec ) = 0.45361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
6.2185 2.7973 2.4978 1.4745 1.4745 1.1583 1.0177 1.0177 0.9126 0.9126
0.8710 0.6704 0.6704 0.5427 0.4803 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21702.06887808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78439016
PAW double counting = 19012.99174181 -18868.54253709
entropy T*S EENTRO = 0.05196585
eigenvalues EBANDS = -2136.26237212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60741829 eV
energy without entropy = -382.65938414 energy(sigma->0) = -382.62474024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2977349E-02 (-0.1156170E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1440823 magnetization
Broyden mixing:
rms(total) = 0.28921E-02 rms(broyden)= 0.28899E-02
rms(prec ) = 0.34132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
6.8372 3.2190 2.3362 1.6244 1.6244 1.3454 1.0299 1.0299 0.9808 0.9808
0.8749 0.8749 0.6765 0.6765 0.5419 0.4802 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21702.70711699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78167491
PAW double counting = 19016.46248151 -18872.01335856
entropy T*S EENTRO = 0.05201854
eigenvalues EBANDS = -2135.62436623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61039564 eV
energy without entropy = -382.66241418 energy(sigma->0) = -382.62773515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3134747E-02 (-0.1710298E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1441396 magnetization
Broyden mixing:
rms(total) = 0.25225E-02 rms(broyden)= 0.25134E-02
rms(prec ) = 0.28995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
7.4821 3.7692 2.4391 2.4391 1.3193 1.3193 0.9613 0.9613 1.0489 1.0489
1.0974 0.6761 0.6761 0.7524 0.7524 0.4802 0.4802 0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.15529730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77489115
PAW double counting = 19017.51428222 -18873.06498125
entropy T*S EENTRO = 0.05176496
eigenvalues EBANDS = -2135.17246136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61353039 eV
energy without entropy = -382.66529535 energy(sigma->0) = -382.63078537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1981412E-02 (-0.1336833E-04)
number of electron 183.9999929 magnetization
augmentation part 6.1440975 magnetization
Broyden mixing:
rms(total) = 0.14025E-02 rms(broyden)= 0.13946E-02
rms(prec ) = 0.15931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.6366 3.9828 2.4026 2.4026 1.4364 1.4364 1.0145 1.0145 1.0854 1.0854
0.6762 0.6762 0.8819 0.8819 0.8682 0.4802 0.4802 0.5399 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.39641395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77142997
PAW double counting = 19018.78019347 -18874.33088641
entropy T*S EENTRO = 0.05173639
eigenvalues EBANDS = -2134.92984245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61551180 eV
energy without entropy = -382.66724819 energy(sigma->0) = -382.63275726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5906700E-03 (-0.2072454E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1440412 magnetization
Broyden mixing:
rms(total) = 0.75692E-03 rms(broyden)= 0.75523E-03
rms(prec ) = 0.89888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
7.8861 4.5153 2.5421 2.5421 1.5439 1.5439 1.2270 1.2270 0.9742 0.9742
0.9664 0.9664 1.0386 0.6761 0.6761 0.4802 0.4802 0.7225 0.7225 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.46398830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77102103
PAW double counting = 19018.48274193 -18874.03361415
entropy T*S EENTRO = 0.05180311
eigenvalues EBANDS = -2134.86233728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61610247 eV
energy without entropy = -382.66790558 energy(sigma->0) = -382.63337018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6581005E-03 (-0.3581115E-05)
number of electron 183.9999929 magnetization
augmentation part 6.1440442 magnetization
Broyden mixing:
rms(total) = 0.76585E-03 rms(broyden)= 0.76404E-03
rms(prec ) = 0.85860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
8.0694 4.8749 2.5965 2.5965 1.9026 1.5806 1.3245 1.0077 1.0077 0.6766
0.6766 1.0221 1.0221 0.9516 0.9516 0.8746 0.8746 0.4802 0.4802 0.5392
0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.51686841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77027852
PAW double counting = 19017.98768272 -18873.53853172
entropy T*S EENTRO = 0.05186781
eigenvalues EBANDS = -2134.80946068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61676057 eV
energy without entropy = -382.66862838 energy(sigma->0) = -382.63404984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2209532E-03 (-0.4728322E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1440287 magnetization
Broyden mixing:
rms(total) = 0.39819E-03 rms(broyden)= 0.39757E-03
rms(prec ) = 0.45560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
8.4210 5.1418 2.7160 2.7160 2.2115 1.3918 1.1263 1.1263 1.1577 1.1577
0.9614 0.9614 1.0547 1.0547 0.6763 0.6763 0.8749 0.8749 0.4802 0.4802
0.5393 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.55414178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77045156
PAW double counting = 19017.59335698 -18873.14425331
entropy T*S EENTRO = 0.05182858
eigenvalues EBANDS = -2134.77249474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61698153 eV
energy without entropy = -382.66881011 energy(sigma->0) = -382.63425772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1296241E-03 (-0.7629558E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1440818 magnetization
Broyden mixing:
rms(total) = 0.32878E-03 rms(broyden)= 0.32816E-03
rms(prec ) = 0.36421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
8.3899 5.4333 2.7755 2.4347 2.2644 1.4680 1.4680 1.1835 1.1835 1.0277
1.0277 0.9649 0.9649 0.6763 0.6763 0.9447 0.8449 0.8449 0.4802 0.4802
0.5393 0.7263 0.7263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.57044277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77008020
PAW double counting = 19017.43905774 -18872.98991294
entropy T*S EENTRO = 0.05182411
eigenvalues EBANDS = -2134.75598867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61711115 eV
energy without entropy = -382.66893526 energy(sigma->0) = -382.63438585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3333420E-04 (-0.1747100E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1440731 magnetization
Broyden mixing:
rms(total) = 0.28583E-03 rms(broyden)= 0.28550E-03
rms(prec ) = 0.31552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.5171 5.5510 3.0436 2.4567 2.1189 1.6538 1.1839 1.1839 1.3290 1.3290
0.9909 0.9909 1.0223 1.0223 0.6763 0.6763 0.9306 0.9306 0.8457 0.8457
0.4802 0.4802 0.5393 0.6846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.57250664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77013335
PAW double counting = 19017.68975244 -18873.24066300
entropy T*S EENTRO = 0.05180832
eigenvalues EBANDS = -2134.75394014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61714448 eV
energy without entropy = -382.66895281 energy(sigma->0) = -382.63441392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5109208E-04 (-0.2389947E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1440418 magnetization
Broyden mixing:
rms(total) = 0.20856E-03 rms(broyden)= 0.20832E-03
rms(prec ) = 0.23423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6621
8.5811 5.8570 3.4415 2.5721 2.0960 1.7358 1.4226 1.4226 1.1258 1.1258
1.1276 1.1276 0.9584 0.9584 0.9587 0.9587 0.6763 0.6763 0.8795 0.8301
0.8301 0.4802 0.4802 0.5393 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.57912385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77018326
PAW double counting = 19017.69900643 -18873.24991596
entropy T*S EENTRO = 0.05179779
eigenvalues EBANDS = -2134.74741443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61719558 eV
energy without entropy = -382.66899336 energy(sigma->0) = -382.63446150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3031438E-04 (-0.1343446E-06)
number of electron 183.9999929 magnetization
augmentation part 6.1440406 magnetization
Broyden mixing:
rms(total) = 0.13968E-03 rms(broyden)= 0.13928E-03
rms(prec ) = 0.15248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.7020 6.0553 3.6942 2.4891 2.1590 2.1590 1.1105 1.1105 1.4068 1.2628
1.2628 1.2340 0.9859 0.9859 0.9843 0.9843 0.6763 0.6763 0.8517 0.8517
0.8820 0.4802 0.4802 0.7263 0.7263 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.58449812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77015503
PAW double counting = 19017.56688563 -18873.11774672
entropy T*S EENTRO = 0.05181363
eigenvalues EBANDS = -2134.74210651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61722589 eV
energy without entropy = -382.66903952 energy(sigma->0) = -382.63449710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1829765E-04 (-0.6161402E-07)
number of electron 183.9999929 magnetization
augmentation part 6.1440377 magnetization
Broyden mixing:
rms(total) = 0.12739E-03 rms(broyden)= 0.12723E-03
rms(prec ) = 0.13833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
8.7482 6.4033 3.9568 2.5521 2.5521 2.1545 1.2789 1.2789 1.4258 1.0795
1.0795 1.2479 0.9363 0.9363 1.0502 1.0502 0.6763 0.6763 0.4802 0.4802
0.9954 0.8823 0.8823 0.8394 0.8394 0.5393 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.58957037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77018201
PAW double counting = 19017.64464705 -18873.19551112
entropy T*S EENTRO = 0.05181650
eigenvalues EBANDS = -2134.73707944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61724419 eV
energy without entropy = -382.66906069 energy(sigma->0) = -382.63451636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1071957E-04 (-0.6207143E-07)
number of electron 183.9999929 magnetization
augmentation part 6.1440454 magnetization
Broyden mixing:
rms(total) = 0.68056E-04 rms(broyden)= 0.67798E-04
rms(prec ) = 0.74918E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
8.7800 6.4656 4.0258 2.5019 2.5019 1.7915 1.7508 1.2436 1.2436 1.3346
1.2095 1.2095 1.0900 1.0900 0.9711 0.9711 1.0861 0.6763 0.6763 0.8507
0.8507 0.4802 0.4802 0.8901 0.7734 0.7734 0.5393 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.59238296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77012975
PAW double counting = 19017.66843228 -18873.21929750
entropy T*S EENTRO = 0.05181115
eigenvalues EBANDS = -2134.73421882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61725491 eV
energy without entropy = -382.66906606 energy(sigma->0) = -382.63452529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5110294E-05 (-0.2326096E-07)
number of electron 183.9999929 magnetization
augmentation part 6.1440454 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.19656559
-Hartree energ DENC = -21703.59344756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77010615
PAW double counting = 19017.60471239 -18873.15556099
entropy T*S EENTRO = 0.05181136
eigenvalues EBANDS = -2134.73315255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61726002 eV
energy without entropy = -382.66907137 energy(sigma->0) = -382.63453047
--------------------------------------------------------------------------------------------------------
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 -57.5742 2 -57.4146 3 -57.9556 4 -57.6424 5 -57.5422
6 -58.0410 7 -93.0615 8 -93.5122 9 -93.0485 10 -92.7719
11 -92.7287 12 -93.2101 13 -93.5909 14 -93.1175 15 -92.7801
16 -92.7355 17 -79.3575 18 -79.7112 19 -80.4209 20 -80.2347
21 -79.6053 22 -79.8144 23 -80.5192 24 -80.3118 25 -71.9626
26 -72.1211 27 -72.4223 28 -71.8807 29 -72.0980 30 -72.2456
31 -41.6902 32 -41.5975 33 -43.4027 34 -41.2083 35 -41.1645
36 -41.2722 37 -41.7523 38 -41.7890 39 -41.7211 40 -44.7495
41 -44.6831 42 -39.7295 43 -39.7254 44 -39.7732 45 -39.7686
46 -39.6746 47 -39.7411 48 -42.8392 49 -42.8605 50 -42.9378
51 -43.1245 52 -41.7640 53 -41.6861 54 -43.5864 55 -41.7465
56 -41.7335 57 -41.5991 58 -41.8349 59 -41.8607 60 -41.8159
61 -44.8341 62 -44.7468 63 -39.9164 64 -39.8084 65 -39.7982
66 -39.7770 67 -39.7025 68 -39.7630 69 -42.8640 70 -42.8713
71 -42.9674 72 -42.9816
E-fermi : -5.1206 XC(G=0): -1.0185 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0780 2.00000
2 -24.9979 2.00000
3 -24.5311 2.00000
4 -24.4413 2.00000
5 -24.1915 2.00000
6 -24.0589 2.00000
7 -23.6737 2.00000
8 -23.5261 2.00000
9 -20.8199 2.00000
10 -20.4621 2.00000
11 -20.3239 2.00000
12 -20.2622 2.00000
13 -19.5829 2.00000
14 -19.5081 2.00000
15 -17.3380 2.00000
16 -17.2168 2.00000
17 -16.9445 2.00000
18 -16.6891 2.00000
19 -16.5091 2.00000
20 -16.2653 2.00000
21 -13.7429 2.00000
22 -13.5883 2.00000
23 -13.3877 2.00000
24 -13.2315 2.00000
25 -12.8625 2.00000
26 -12.7167 2.00000
27 -12.5814 2.00000
28 -12.5043 2.00000
29 -12.2919 2.00000
30 -12.1695 2.00000
31 -11.7117 2.00000
32 -11.6890 2.00000
33 -11.4135 2.00000
34 -11.3769 2.00000
35 -11.2644 2.00000
36 -11.2520 2.00000
37 -10.5955 2.00000
38 -10.5236 2.00000
39 -10.2561 2.00000
40 -10.1772 2.00000
41 -10.0754 2.00000
42 -9.9203 2.00000
43 -9.8888 2.00000
44 -9.8076 2.00000
45 -9.7705 2.00000
46 -9.6896 2.00000
47 -9.6380 2.00000
48 -9.5480 2.00000
49 -9.4432 2.00000
50 -9.4297 2.00000
51 -9.3543 2.00000
52 -9.2471 2.00000
53 -9.1736 2.00000
54 -9.0855 2.00000
55 -9.0530 2.00000
56 -8.9214 2.00000
57 -8.8343 2.00000
58 -8.6953 2.00000
59 -8.6356 2.00000
60 -8.6281 2.00000
61 -8.5001 2.00000
62 -8.4581 2.00000
63 -8.2047 2.00000
64 -8.1485 2.00000
65 -8.1142 2.00000
66 -8.0452 2.00000
67 -7.9134 2.00000
68 -7.8954 2.00000
69 -7.8307 2.00000
70 -7.7786 2.00000
71 -7.5421 2.00000
72 -7.4647 2.00000
73 -7.4272 2.00000
74 -7.3367 2.00000
75 -7.2046 2.00000
76 -7.1186 2.00000
77 -7.0293 2.00000
78 -6.9959 2.00000
79 -6.8904 2.00000
80 -6.8448 2.00000
81 -6.8245 2.00000
82 -6.7202 2.00000
83 -6.7142 2.00000
84 -6.5525 2.00000
85 -6.1645 2.00000
86 -6.0215 2.00000
87 -5.9365 2.00000
88 -5.8797 2.00000
89 -5.3409 2.06542
90 -5.3228 2.05247
91 -5.2984 2.01892
92 -5.2459 1.86320
93 -0.8420 -0.00000
94 -0.7525 -0.00000
95 -0.3926 -0.00000
96 -0.2682 -0.00000
97 -0.1768 -0.00000
98 -0.1100 -0.00000
99 -0.0356 -0.00000
100 0.0129 -0.00000
101 0.1597 -0.00000
102 0.2645 0.00000
103 0.2787 0.00000
104 0.3440 0.00000
105 0.3833 0.00000
106 0.4218 0.00000
107 0.5323 0.00000
108 0.5706 0.00000
109 0.5949 0.00000
110 0.6254 0.00000
111 0.6754 0.00000
112 0.6855 0.00000
113 0.7085 0.00000
114 0.7171 0.00000
115 0.7476 0.00000
116 0.7980 0.00000
117 0.8146 0.00000
118 0.8356 0.00000
119 0.8638 0.00000
120 0.8788 0.00000
121 0.9146 0.00000
122 0.9308 0.00000
123 0.9664 0.00000
124 1.0675 0.00000
125 1.0815 0.00000
126 1.0912 0.00000
127 1.1048 0.00000
128 1.1426 0.00000
129 1.1458 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -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
-0.039 0.037 -0.004 0.001 1.598 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 4881.78156 4630.49582 5835.90651 734.45825 -466.14240 1240.92089
Hartree 6813.08075 6774.41931 8116.09965 631.62475 -395.78769 1186.48440
E(xc) -724.07805 -724.65115 -724.35742 0.28942 -0.29568 0.14070
Local -13683.71253-13395.12756-15922.38819 -1359.49340 839.45289 -2429.21443
n-local -64.31497 -62.15985 -64.50687 -0.65792 -0.22608 -2.60588
augment 10.82508 10.16353 10.08870 -0.29381 1.45532 0.02469
Kinetic 2747.74409 2743.55491 2726.68877 -5.16605 21.87751 6.37852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9113180 -10.5422294 -9.7061039 0.7612372 0.3338654 2.1288850
in kB -1.0523311 -1.8767245 -1.7278777 0.1355152 0.0594346 0.3789835
external PRESSURE = -1.5523111 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.309E+02 -.106E+03 -.103E+03 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.652E-05 -.419E-04 0.677E-04
0.633E+02 0.184E+03 0.284E+02 -.629E+02 -.181E+03 -.281E+02 -.298E+00 -.301E+01 -.267E+00 0.480E-04 -.454E-04 0.308E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.249E+00 0.174E-04 0.153E-04 0.121E-04
-.139E+03 -.347E+02 -.105E+03 0.137E+03 0.349E+02 0.102E+03 0.278E+01 -.931E-01 0.258E+01 0.204E-04 0.278E-04 0.237E-04
0.401E+02 -.802E+02 -.112E+03 -.374E+02 0.792E+02 0.110E+03 -.279E+01 0.153E+01 0.127E+01 0.895E-04 0.762E-04 0.171E-03
0.493E+02 -.155E+03 -.630E+02 -.470E+02 0.154E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 -.231E-05 -.526E-04 0.909E-04
0.904E+02 0.552E+02 -.473E+00 -.926E+02 -.570E+02 -.112E+01 0.216E+01 0.183E+01 0.158E+01 -.314E-04 -.675E-04 -.599E-04
0.122E+03 0.230E+02 -.217E+02 -.122E+03 -.259E+02 0.233E+02 0.147E+00 0.287E+01 -.164E+01 0.354E-04 -.285E-04 0.219E-04
-.107E+02 -.159E+03 0.263E+02 0.124E+02 0.162E+03 -.276E+02 -.160E+01 -.242E+01 0.125E+01 0.202E-04 -.637E-04 0.158E-03
-.265E+02 0.104E+03 0.794E+02 0.275E+02 -.104E+03 -.806E+02 -.120E+01 -.111E+00 0.102E+01 -.289E-03 -.347E-03 0.141E-04
0.275E+02 0.164E+03 -.794E+02 -.279E+02 -.167E+03 0.811E+02 0.457E+00 0.210E+01 -.178E+01 -.266E-03 0.180E-03 0.330E-03
-.543E+02 -.568E+02 -.431E+02 0.528E+02 0.595E+02 0.444E+02 0.203E+01 -.267E+01 -.147E+01 0.664E-04 0.842E-04 -.140E-03
-.475E+02 -.931E+02 -.555E+02 0.454E+02 0.926E+02 0.582E+02 0.203E+01 0.384E+00 -.266E+01 -.334E-04 -.582E-04 -.219E-04
-.221E+03 0.104E+03 0.517E+02 0.223E+03 -.106E+03 -.531E+02 -.185E+01 0.260E+01 0.152E+01 0.979E-04 -.120E-03 0.301E-04
0.445E+02 0.109E+03 0.923E+02 -.463E+02 -.109E+03 -.941E+02 0.162E+01 0.880E+00 0.192E+01 -.194E-03 0.198E-03 0.127E-03
0.606E+02 0.120E+03 -.108E+03 -.621E+02 -.120E+03 0.110E+03 0.165E+01 0.174E+00 -.138E+01 0.817E-04 -.957E-05 0.147E-03
-.767E+02 -.655E+02 0.263E+03 0.113E+03 0.630E+02 -.273E+03 -.360E+02 0.253E+01 0.104E+02 0.571E-04 -.729E-04 -.315E-04
0.884E+02 -.557E+02 -.103E+03 -.954E+02 0.529E+02 0.121E+03 0.701E+01 0.280E+01 -.177E+02 0.155E-03 -.119E-03 0.172E-03
0.718E+02 -.111E+03 0.243E+03 -.380E+02 0.102E+03 -.242E+03 -.338E+02 0.874E+01 -.171E+01 0.710E-04 -.114E-03 -.476E-04
0.241E+03 -.228E+03 -.516E+02 -.225E+03 0.262E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 0.661E-05 -.702E-04 0.133E-03
-.539E+02 0.132E+02 0.304E+03 0.393E+02 -.420E+02 -.323E+03 0.145E+02 0.288E+02 0.185E+02 0.106E-03 -.369E-04 -.269E-03
-.230E+03 0.479E+02 -.834E+02 0.236E+03 -.468E+02 0.981E+02 -.544E+01 -.125E+01 -.147E+02 0.101E-03 -.124E-03 0.492E-05
-.931E+02 -.125E+03 0.253E+03 0.823E+02 0.921E+02 -.259E+03 0.107E+02 0.327E+02 0.554E+01 0.160E-04 -.122E-03 -.142E-03
-.316E+03 -.175E+03 -.275E+02 0.343E+03 0.161E+03 0.418E+01 -.264E+02 0.139E+02 0.233E+02 -.591E-04 -.112E-03 0.534E-04
0.159E+02 0.528E+02 -.986E+01 -.165E+02 -.544E+02 0.108E+02 0.159E+00 0.157E+01 -.729E+00 -.344E-03 -.116E-03 0.313E-03
0.107E+03 0.418E+02 -.208E+03 -.106E+03 -.571E+02 0.211E+03 -.103E+01 0.153E+02 -.331E+01 -.592E-04 -.102E-03 0.732E-04
0.597E+02 -.121E+03 0.886E+02 -.731E+02 0.122E+03 -.931E+02 0.134E+02 -.293E+00 0.423E+01 0.454E-05 -.114E-03 0.725E-04
-.571E+02 0.139E+03 0.155E+01 0.561E+02 -.140E+03 -.141E+01 0.105E+01 0.762E+00 -.397E+00 0.495E-04 0.454E-04 0.275E-03
-.791E+02 0.834E+02 -.216E+03 0.656E+02 -.888E+02 0.222E+03 0.133E+02 0.531E+01 -.585E+01 -.375E-04 -.101E-04 0.153E-04
-.795E+02 0.189E+03 0.104E+03 0.658E+02 -.190E+03 -.110E+03 0.139E+02 0.130E+01 0.604E+01 0.610E-04 0.111E-03 0.141E-03
0.453E+02 0.278E+02 -.719E+02 -.469E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.335E-05 -.505E-06 0.244E-04
0.106E+02 -.738E+02 -.428E+02 -.942E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.154E-05 -.183E-04 0.226E-04
0.469E+02 -.462E+02 0.777E+02 -.530E+02 0.495E+02 -.816E+02 0.616E+01 -.334E+01 0.395E+01 0.382E-04 -.281E-04 0.841E-05
0.280E+02 0.634E+02 -.495E+02 -.287E+02 -.657E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.191E-04 -.546E-05 0.809E-05
-.346E+02 0.602E+02 0.342E+02 0.393E+02 -.621E+02 -.361E+02 -.466E+01 0.189E+01 0.197E+01 0.355E-05 -.117E-04 0.133E-04
0.507E+02 0.584E+02 0.413E+02 -.545E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.230E-04 -.894E-05 0.731E-05
0.729E+02 0.144E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.366E-05 0.132E-05 -.525E-05
0.577E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.714E-06 0.632E-05 0.201E-04
0.409E+01 0.677E+02 0.278E+02 -.836E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.971E-05 -.611E-06 -.472E-05
0.654E+02 -.602E+02 0.934E+02 -.700E+02 0.642E+02 -.991E+02 0.458E+01 -.401E+01 0.567E+01 0.225E-04 -.263E-04 -.111E-05
0.114E+03 0.269E+00 -.451E+02 -.122E+03 -.215E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.636E-05 -.102E-04 0.292E-04
-.890E+01 -.346E+02 0.497E+02 0.991E+01 0.355E+02 -.525E+02 -.102E+01 -.866E+00 0.285E+01 -.253E-04 -.137E-04 0.257E-05
0.112E+02 -.632E+02 -.276E+02 -.113E+02 0.656E+02 0.295E+02 0.644E-01 -.244E+01 -.188E+01 -.172E-04 -.317E-04 0.389E-04
-.548E+01 0.413E+02 -.923E+01 0.691E+01 -.432E+02 0.107E+02 -.147E+01 0.209E+01 -.159E+01 -.349E-04 -.461E-04 0.205E-04
-.225E+01 0.235E+02 0.598E+02 0.240E+01 -.243E+02 -.630E+02 -.170E+00 0.711E+00 0.305E+01 -.342E-04 -.422E-04 -.281E-04
0.284E+02 0.605E+02 -.207E+01 -.303E+02 -.625E+02 0.824E+00 0.193E+01 0.205E+01 0.125E+01 0.387E-05 0.366E-04 0.498E-04
-.131E+02 0.449E+02 -.338E+02 0.155E+02 -.464E+02 0.350E+02 -.246E+01 0.146E+01 -.123E+01 -.754E-04 0.349E-04 0.974E-05
0.879E+02 -.191E+02 -.270E+02 -.946E+02 0.214E+02 0.259E+02 0.672E+01 -.224E+01 0.111E+01 0.197E-03 -.731E-04 0.466E-04
-.168E+02 -.432E+02 -.801E+02 0.201E+02 0.474E+02 0.848E+02 -.336E+01 -.420E+01 -.473E+01 -.112E-03 -.126E-03 -.137E-03
-.320E+02 -.379E+02 0.721E+02 0.362E+02 0.397E+02 -.762E+02 -.480E+01 -.211E+01 0.433E+01 0.126E-03 0.546E-04 -.138E-03
0.164E+02 -.550E+02 -.577E+02 -.164E+02 0.577E+02 0.624E+02 -.116E+01 -.309E+01 -.584E+01 -.791E-05 0.775E-04 0.175E-03
-.230E+02 -.116E+02 -.864E+02 0.224E+02 0.117E+02 0.915E+02 0.557E+00 -.103E+00 -.522E+01 -.249E-05 0.784E-05 0.252E-04
-.962E+02 0.155E+02 -.780E+01 0.101E+03 -.173E+02 0.695E+01 -.491E+01 0.183E+01 0.843E+00 -.186E-05 -.307E-05 -.190E-05
-.389E+02 -.638E+02 0.758E+02 0.418E+02 0.705E+02 -.786E+02 -.298E+01 -.680E+01 0.284E+01 -.219E-04 -.749E-04 -.863E-05
0.106E+02 -.643E+01 -.872E+02 -.106E+02 0.523E+01 0.940E+02 0.276E+00 0.116E+01 -.568E+01 -.401E-05 0.354E-06 0.863E-04
0.221E+02 0.239E+02 -.438E+01 -.239E+02 -.277E+02 0.259E+01 0.304E+01 0.373E+01 0.236E+01 0.368E-04 -.287E-04 0.546E-04
0.354E+02 -.725E+02 -.120E+02 -.371E+02 0.766E+02 0.114E+02 0.210E+01 -.450E+01 0.849E+00 -.346E-05 0.533E-04 0.351E-04
0.102E+02 -.830E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.169E+00 -.494E+01 0.213E+01 -.386E-05 -.354E-04 0.230E-04
0.308E+01 -.367E+02 -.737E+02 -.285E+01 0.372E+02 0.791E+02 -.230E+00 -.557E+00 -.532E+01 -.389E-05 -.128E-04 0.315E-04
0.609E+02 -.171E+02 -.263E+00 -.656E+02 0.148E+02 -.837E+00 0.473E+01 0.232E+01 0.110E+01 0.634E-05 -.145E-05 0.205E-04
-.368E+02 -.896E+02 0.871E+02 0.389E+02 0.959E+02 -.922E+02 -.205E+01 -.627E+01 0.503E+01 -.988E-05 -.498E-04 -.134E-04
-.385E+02 -.907E+02 -.710E+02 0.388E+02 0.967E+02 0.767E+02 -.339E+00 -.604E+01 -.567E+01 -.747E-05 -.178E-05 0.404E-04
-.493E+02 0.156E+02 0.521E+02 0.501E+02 -.158E+02 -.551E+02 -.733E+00 0.154E+00 0.299E+01 0.263E-04 0.134E-04 -.318E-05
-.738E+02 0.260E+02 -.192E+02 0.762E+02 -.268E+02 0.209E+02 -.243E+01 0.836E+00 -.171E+01 0.804E-05 -.120E-04 0.918E-05
0.355E+02 0.475E+02 0.140E+01 -.381E+02 -.488E+02 -.420E+00 0.263E+01 0.132E+01 -.984E+00 -.562E-04 0.111E-05 0.250E-04
0.467E+01 0.350E+01 0.549E+02 -.520E+01 -.175E+01 -.574E+02 0.543E+00 -.178E+01 0.247E+01 -.243E-04 0.322E-04 -.120E-04
0.308E+02 0.176E+00 -.325E+02 -.332E+02 0.187E+01 0.327E+02 0.233E+01 -.202E+01 -.211E+00 0.665E-05 -.181E-04 0.319E-04
0.159E+02 0.600E+02 -.262E+02 -.170E+02 -.629E+02 0.266E+02 0.109E+01 0.287E+01 -.416E+00 0.706E-05 0.191E-04 0.201E-05
-.309E+02 -.575E+02 -.566E+02 0.323E+02 0.644E+02 0.583E+02 -.130E+01 -.689E+01 -.167E+01 -.214E-04 -.744E-04 -.141E-04
-.779E+02 0.583E+02 -.456E+02 0.837E+02 -.625E+02 0.471E+02 -.569E+01 0.419E+01 -.147E+01 -.638E-04 0.480E-04 -.296E-04
-.718E+02 0.127E+02 0.653E+02 0.769E+02 -.111E+02 -.700E+02 -.514E+01 -.151E+01 0.475E+01 0.121E-03 0.556E-04 -.791E-04
-.366E+02 0.843E+02 -.326E+02 0.385E+02 -.896E+02 0.368E+02 -.196E+01 0.536E+01 -.429E+01 0.439E-04 -.867E-04 0.113E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.607E+02 -.302E+02 -.263E-12 0.313E-12 -.220E-12 -.390E+02 0.607E+02 0.302E+02 -.379E-04 -.161E-02 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61963 10.51699 5.02629 0.014844 -0.001081 -0.007011
8.17880 7.91358 4.29304 0.009957 -0.000385 0.006269
4.27281 9.09267 3.54494 0.004272 -0.002206 -0.003863
19.18737 12.79904 7.16315 0.091648 0.065469 0.019207
16.33618 11.65121 7.21721 -0.122436 0.507901 -0.429280
17.68791 15.54147 7.16198 -0.001695 -0.007369 0.008586
8.23857 9.77711 4.39872 -0.016323 0.006230 -0.016047
5.21918 10.68705 3.81127 -0.006474 -0.000037 -0.008445
10.98133 10.75942 5.53992 0.030589 0.050410 -0.039068
13.63809 9.46623 5.54137 -0.162692 -0.590110 -0.204246
11.40909 8.42197 7.41052 0.095833 -0.073173 -0.090520
18.00512 11.52395 6.45421 0.536096 0.091851 -0.128463
19.11594 14.53249 6.49215 -0.009277 -0.030757 -0.022298
18.90904 8.46693 6.39020 0.030040 0.107213 0.101838
16.96760 6.43568 5.33377 -0.095454 0.218882 0.116996
16.80594 7.35956 8.25224 0.206605 0.055961 0.356109
8.61640 10.44111 2.93202 0.000632 -0.025292 0.012932
9.43714 10.18367 5.46305 -0.008028 -0.002673 0.005832
5.95390 11.20372 2.39681 0.015925 0.002396 0.016521
4.15836 11.90973 4.21421 0.018970 -0.012110 -0.000919
17.92925 11.68744 4.80008 -0.104835 0.059221 0.190839
18.59098 10.03027 6.80946 0.049517 -0.151958 -0.036405
18.98548 14.31674 4.83420 0.016061 0.007577 -0.000767
20.54366 15.35915 6.72642 0.018021 0.031324 0.010608
12.02789 9.50360 6.16235 -0.357248 -0.076487 0.161192
10.53984 9.17412 8.68594 -0.090993 0.089522 0.097058
14.25469 11.05575 5.60418 0.013368 1.164373 -0.215369
17.55156 7.42952 6.66852 -0.048135 -0.128290 -0.262655
17.87012 7.73609 9.56650 -0.245092 -0.069113 -0.207964
18.01270 5.18982 4.77613 0.152719 -0.164283 -0.055771
6.27158 9.94484 5.90335 -0.002901 -0.003211 0.002229
6.85464 11.53343 5.38889 0.005614 0.007824 -0.001558
7.84968 10.84135 2.47091 -0.007109 0.005418 -0.009993
8.02430 7.45458 5.28121 -0.001535 -0.004519 -0.005219
9.13066 7.53366 3.89140 -0.004860 -0.006117 0.004667
7.37576 7.57154 3.62264 -0.003940 0.001659 -0.000601
3.47733 9.21601 2.79402 0.000049 0.004552 -0.000284
3.80692 8.73737 4.47747 -0.003894 0.001891 0.004118
4.94522 8.29660 3.19042 -0.005648 0.001821 0.002353
5.39955 11.66519 1.74855 -0.016901 0.011522 -0.012802
3.30731 11.66283 4.60562 -0.014529 -0.010713 0.009742
11.47345 11.16097 4.19075 -0.017238 -0.004385 0.023124
10.94774 11.93849 6.45530 0.004494 -0.018540 -0.003409
14.37861 8.42732 6.33962 -0.037671 0.144044 -0.089920
13.72177 9.12510 4.09950 -0.020214 -0.137068 -0.161056
10.46816 7.43561 6.80154 0.017415 0.028382 0.003089
12.59706 7.73410 7.99490 -0.022659 0.020856 -0.020274
9.59090 9.50483 8.52275 0.028121 -0.015678 -0.001438
11.01898 9.78265 9.34663 -0.011185 -0.016914 -0.013725
14.99995 11.36787 4.95187 -0.635555 -0.294613 0.245986
14.44641 11.51953 6.51903 -1.121852 -0.309065 -1.189297
19.06148 12.82998 8.26026 0.002741 -0.008023 -0.039606
20.20814 12.42362 6.97755 0.060361 0.018752 -0.004823
18.30244 12.53649 4.47331 -0.050382 -0.071441 0.045816
16.29914 11.44918 8.26815 0.206767 -0.037295 1.031251
15.68791 10.89605 6.73025 1.222478 -0.041661 0.574260
15.85922 12.64652 7.02033 0.378092 -0.408315 0.190472
17.66515 16.54986 6.72158 -0.001371 0.009197 -0.005861
17.74952 15.65169 8.25631 -0.001198 0.002210 -0.005043
16.72558 15.05803 6.93428 0.007279 0.009502 0.002104
19.22688 15.06515 4.26516 -0.004249 -0.013794 0.004572
20.55417 16.06036 7.39580 0.002478 -0.006715 -0.011432
19.25702 8.36941 4.94037 -0.006178 0.001136 -0.015219
20.08617 8.06305 7.21350 -0.003597 0.016645 -0.011619
15.71055 5.80241 5.82891 0.023749 0.003070 -0.003743
16.71865 7.30018 4.14170 0.010524 -0.028499 0.042206
15.69672 8.34780 8.35597 -0.019557 0.019763 0.044667
16.29442 5.97233 8.43711 -0.017405 -0.025873 -0.011507
18.06406 8.70787 9.78988 0.022881 0.029500 0.007941
18.67794 7.15285 9.76192 0.069008 -0.024967 0.020082
18.75334 5.40963 4.11303 -0.038188 0.001556 0.014457
18.30132 4.43361 5.39452 -0.028648 0.025097 -0.029606
-----------------------------------------------------------------------------------
total drift: 0.021999 -0.028042 0.006047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6172600174 eV
energy without entropy= -382.6690713732 energy(sigma->0) = -382.63453047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
5 0.679 1.527 0.018 2.224
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 1.947
9 0.677 0.961 0.266 1.904
10 0.681 1.003 0.250 1.935
11 0.679 0.981 0.236 1.896
12 0.667 0.968 0.340 1.975
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.273 1.912
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.944 0.010 4.198
22 1.234 2.977 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 2.199 0.006 3.179
26 0.963 2.238 0.014 3.215
27 0.973 2.223 0.014 3.210
28 0.974 2.198 0.006 3.178
29 0.961 2.237 0.014 3.212
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.155 0.004 0.000 0.159
51 0.155 0.004 0.000 0.159
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.167 0.002 0.000 0.170
56 0.160 0.003 0.000 0.162
57 0.159 0.002 0.000 0.161
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.97
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.056
User time (sec): 625.024
System time (sec): 74.032
Elapsed time (sec): 702.369
Maximum memory used (kb): 1305012.
Average memory used (kb): N/A
Minor page faults: 412166
Major page faults: 0
Voluntary context switches: 12986