iterations/neb0_image06_iter24_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:05:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.464- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.501 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.623 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.02 69 1.02 16 1.72
30 0.689 0.629 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358441180 0.535688740 0.423001410
0.371196550 0.426476620 0.569430030
0.462100030 0.522474130 0.411830100
0.583487550 0.347123390 0.308819960
0.520356290 0.386604460 0.463565390
0.506515350 0.247495980 0.267293150
0.339535180 0.502436880 0.534106030
0.413157190 0.579302360 0.418209040
0.234335160 0.486024460 0.556647910
0.178660910 0.403053980 0.680063550
0.230245790 0.337340860 0.524148300
0.579343170 0.379831590 0.426344900
0.567413900 0.258118890 0.290852780
0.644926270 0.500529820 0.459599070
0.635977510 0.609394840 0.596955280
0.605477890 0.635333220 0.407660850
0.342862560 0.562672670 0.609347700
0.286629290 0.480288130 0.526097640
0.415171250 0.622544950 0.514274690
0.413552290 0.630009740 0.330128770
0.608373520 0.331179270 0.494103460
0.601139930 0.455555690 0.430880130
0.582510340 0.219454990 0.385220250
0.597161770 0.221298930 0.210971130
0.214659780 0.407353110 0.588140850
0.231482130 0.349576680 0.410495140
0.131120960 0.451326830 0.672917350
0.629356310 0.581588340 0.486606830
0.616687510 0.615801180 0.298145570
0.688752780 0.629301320 0.633650050
0.358228380 0.495195480 0.372988150
0.333340210 0.572545190 0.400917870
0.366592520 0.594860830 0.596223140
0.367861680 0.385467300 0.520965110
0.358537850 0.408417790 0.633941440
0.406909610 0.437464450 0.577700980
0.494410690 0.548753570 0.411841660
0.460507820 0.491014480 0.351637510
0.461990050 0.489196770 0.470123540
0.440673560 0.651485820 0.524167530
0.442370670 0.637520280 0.302495320
0.228569760 0.531741060 0.634623230
0.208836010 0.512657820 0.478926330
0.165804980 0.331343660 0.688220630
0.201722490 0.427459230 0.761903880
0.276180450 0.315685140 0.549044290
0.197114320 0.283955110 0.544513630
0.257884260 0.373712800 0.382667860
0.202992240 0.360428760 0.376600680
0.130955500 0.498945950 0.696545390
0.108477800 0.445389700 0.623077810
0.563975890 0.379010420 0.263095440
0.618766560 0.352319460 0.289046220
0.605861260 0.284103730 0.476568520
0.502161150 0.418614790 0.416639530
0.518458040 0.409996750 0.529829710
0.503146750 0.338047900 0.466027860
0.497245120 0.194363590 0.262737420
0.497194380 0.271616390 0.203944210
0.486135090 0.270312270 0.320163050
0.585457320 0.171127960 0.382909550
0.583908100 0.217098000 0.152265220
0.666972230 0.471833480 0.540242930
0.676612830 0.500207060 0.382928540
0.608405790 0.671377250 0.603366150
0.619565240 0.556321130 0.658402920
0.555699350 0.634617900 0.415121360
0.622478650 0.704199360 0.425439490
0.600175470 0.577625250 0.267753020
0.648195360 0.619640760 0.273706790
0.710096010 0.591984140 0.651097240
0.705730190 0.668285500 0.606167860
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)
0.35844118 0.53568874 0.42300141
0.37119655 0.42647662 0.56943003
0.46210003 0.52247413 0.41183010
0.58348755 0.34712339 0.30881996
0.52035629 0.38660446 0.46356539
0.50651535 0.24749598 0.26729315
0.33953518 0.50243688 0.53410603
0.41315719 0.57930236 0.41820904
0.23433516 0.48602446 0.55664791
0.17866091 0.40305398 0.68006355
0.23024579 0.33734086 0.52414830
0.57934317 0.37983159 0.42634490
0.56741390 0.25811889 0.29085278
0.64492627 0.50052982 0.45959907
0.63597751 0.60939484 0.59695528
0.60547789 0.63533322 0.40766085
0.34286256 0.56267267 0.60934770
0.28662929 0.48028813 0.52609764
0.41517125 0.62254495 0.51427469
0.41355229 0.63000974 0.33012877
0.60837352 0.33117927 0.49410346
0.60113993 0.45555569 0.43088013
0.58251034 0.21945499 0.38522025
0.59716177 0.22129893 0.21097113
0.21465978 0.40735311 0.58814085
0.23148213 0.34957668 0.41049514
0.13112096 0.45132683 0.67291735
0.62935631 0.58158834 0.48660683
0.61668751 0.61580118 0.29814557
0.68875278 0.62930132 0.63365005
0.35822838 0.49519548 0.37298815
0.33334021 0.57254519 0.40091787
0.36659252 0.59486083 0.59622314
0.36786168 0.38546730 0.52096511
0.35853785 0.40841779 0.63394144
0.40690961 0.43746445 0.57770098
0.49441069 0.54875357 0.41184166
0.46050782 0.49101448 0.35163751
0.46199005 0.48919677 0.47012354
0.44067356 0.65148582 0.52416753
0.44237067 0.63752028 0.30249532
0.22856976 0.53174106 0.63462323
0.20883601 0.51265782 0.47892633
0.16580498 0.33134366 0.68822063
0.20172249 0.42745923 0.76190388
0.27618045 0.31568514 0.54904429
0.19711432 0.28395511 0.54451363
0.25788426 0.37371280 0.38266786
0.20299224 0.36042876 0.37660068
0.13095550 0.49894595 0.69654539
0.10847780 0.44538970 0.62307781
0.56397589 0.37901042 0.26309544
0.61876656 0.35231946 0.28904622
0.60586126 0.28410373 0.47656852
0.50216115 0.41861479 0.41663953
0.51845804 0.40999675 0.52982971
0.50314675 0.33804790 0.46602786
0.49724512 0.19436359 0.26273742
0.49719438 0.27161639 0.20394421
0.48613509 0.27031227 0.32016305
0.58545732 0.17112796 0.38290955
0.58390810 0.21709800 0.15226522
0.66697223 0.47183348 0.54024293
0.67661283 0.50020706 0.38292854
0.60840579 0.67137725 0.60336615
0.61956524 0.55632113 0.65840292
0.55569935 0.63461790 0.41512136
0.62247865 0.70419936 0.42543949
0.60017547 0.57762525 0.26775302
0.64819536 0.61964076 0.27370679
0.71009601 0.59198414 0.65109724
0.70573019 0.66828550 0.60616786
position of ions in cartesian coordinates (Angst):
10.75323540 10.71377480 6.34502115
11.13589650 8.52953240 8.54145045
13.86300090 10.44948260 6.17745150
17.50462650 6.94246780 4.63229940
15.61068870 7.73208920 6.95348085
15.19546050 4.94991960 4.00939725
10.18605540 10.04873760 8.01159045
12.39471570 11.58604720 6.27313560
7.03005480 9.72048920 8.34971865
5.35982730 8.06107960 10.20095325
6.90737370 6.74681720 7.86222450
17.38029510 7.59663180 6.39517350
17.02241700 5.16237780 4.36279170
19.34778810 10.01059640 6.89398605
19.07932530 12.18789680 8.95432920
18.16433670 12.70666440 6.11491275
10.28587680 11.25345340 9.14021550
8.59887870 9.60576260 7.89146460
12.45513750 12.45089900 7.71412035
12.40656870 12.60019480 4.95193155
18.25120560 6.62358540 7.41155190
18.03419790 9.11111380 6.46320195
17.47531020 4.38909980 5.77830375
17.91485310 4.42597860 3.16456695
6.43979340 8.14706220 8.82211275
6.94446390 6.99153360 6.15742710
3.93362880 9.02653660 10.09376025
18.88068930 11.63176680 7.29910245
18.50062530 12.31602360 4.47218355
20.66258340 12.58602640 9.50475075
10.74685140 9.90390960 5.59482225
10.00020630 11.45090380 6.01376805
10.99777560 11.89721660 8.94334710
11.03585040 7.70934600 7.81447665
10.75613550 8.16835580 9.50912160
12.20728830 8.74928900 8.66551470
14.83232070 10.97507140 6.17762490
13.81523460 9.82028960 5.27456265
13.85970150 9.78393540 7.05185310
13.22020680 13.02971640 7.86251295
13.27112010 12.75040560 4.53742980
6.85709280 10.63482120 9.51934845
6.26508030 10.25315640 7.18389495
4.97414940 6.62687320 10.32330945
6.05167470 8.54918460 11.42855820
8.28541350 6.31370280 8.23566435
5.91342960 5.67910220 8.16770445
7.73652780 7.47425600 5.74001790
6.08976720 7.20857520 5.64901020
3.92866500 9.97891900 10.44818085
3.25433400 8.90779400 9.34616715
16.91927670 7.58020840 3.94643160
18.56299680 7.04638920 4.33569330
18.17583780 5.68207460 7.14852780
15.06483450 8.37229580 6.24959295
15.55374120 8.19993500 7.94744565
15.09440250 6.76095800 6.99041790
14.91735360 3.88727180 3.94106130
14.91583140 5.43232780 3.05916315
14.58405270 5.40624540 4.80244575
17.56371960 3.42255920 5.74364325
17.51724300 4.34196000 2.28397830
20.00916690 9.43666960 8.10364395
20.29838490 10.00414120 5.74392810
18.25217370 13.42754500 9.05049225
18.58695720 11.12642260 9.87604380
16.67098050 12.69235800 6.22682040
18.67435950 14.08398720 6.38159235
18.00526410 11.55250500 4.01629530
19.44586080 12.39281520 4.10560185
21.30288030 11.83968280 9.76645860
21.17190570 13.36571000 9.09251790
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2400
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1620321E+04 (-0.4228182E+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 = 15272.24288712
-Hartree energ DENC = -20789.57944321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94254887
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01679318
eigenvalues EBANDS = -932.15214838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.32058977 eV
energy without entropy = 1620.30379658 energy(sigma->0) = 1620.31499204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319460E+04 (-0.1241081E+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 = 15272.24288712
-Hartree energ DENC = -20789.57944321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94254887
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01282230
eigenvalues EBANDS = -2251.60791455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.86085271 eV
energy without entropy = 300.84803041 energy(sigma->0) = 300.85657861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6588866E+03 (-0.6548554E+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 = 15272.24288712
-Hartree energ DENC = -20789.57944321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94254887
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01336645
eigenvalues EBANDS = -2910.49508441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02577300 eV
energy without entropy = -358.03913945 energy(sigma->0) = -358.03022848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7519229E+02 (-0.7491797E+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 = 15272.24288712
-Hartree energ DENC = -20789.57944321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94254887
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027663
eigenvalues EBANDS = -2985.70428764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21806605 eV
energy without entropy = -433.24834268 energy(sigma->0) = -433.22815826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687394E+01 (-0.1684984E+01)
number of electron 184.0000005 magnetization
augmentation part 8.2902345 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -20789.57944321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94254887
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049489
eigenvalues EBANDS = -2987.39189975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90545990 eV
energy without entropy = -434.93595479 energy(sigma->0) = -434.91562486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4598018E+02 (-0.1505160E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3915930 magnetization
Broyden mixing:
rms(total) = 0.20854E+01 rms(broyden)= 0.20846E+01
rms(prec ) = 0.21232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21215.85485268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26719854
PAW double counting = 10130.13439523 -9984.64647306
entropy T*S EENTRO = 0.04409384
eigenvalues EBANDS = -2535.35423064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92527605 eV
energy without entropy = -388.96936989 energy(sigma->0) = -388.93997399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3483762E+01 (-0.1256723E+01)
number of electron 184.0000002 magnetization
augmentation part 6.1010404 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21355.52592355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44427992
PAW double counting = 15039.27068773 -14894.49575495
entropy T*S EENTRO = 0.04624580
eigenvalues EBANDS = -2399.66564134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44151367 eV
energy without entropy = -385.48775947 energy(sigma->0) = -385.45692894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417535E+01 (-0.2732420E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1942854 magnetization
Broyden mixing:
rms(total) = 0.43258E+00 rms(broyden)= 0.43250E+00
rms(prec ) = 0.45094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2516 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21426.03890929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42382510
PAW double counting = 17270.57983523 -17126.02329998
entropy T*S EENTRO = 0.02114224
eigenvalues EBANDS = -2331.47116451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02397849 eV
energy without entropy = -384.04512073 energy(sigma->0) = -384.03102590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5714521E+00 (-0.6156196E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1665486 magnetization
Broyden mixing:
rms(total) = 0.98958E-01 rms(broyden)= 0.98871E-01
rms(prec ) = 0.11849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.2912 1.0180 1.0180 1.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21505.23253076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53485966
PAW double counting = 18930.46470067 -18786.20319063
entropy T*S EENTRO = 0.03473127
eigenvalues EBANDS = -2255.53568931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45252638 eV
energy without entropy = -383.48725765 energy(sigma->0) = -383.46410347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5539255E-01 (-0.1397766E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1537512 magnetization
Broyden mixing:
rms(total) = 0.81434E-01 rms(broyden)= 0.81316E-01
rms(prec ) = 0.96454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
2.2449 1.3523 1.0199 1.0199 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21527.23827359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18118076
PAW double counting = 19032.88857550 -18888.58857016
entropy T*S EENTRO = 0.04448129
eigenvalues EBANDS = -2234.16912035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39713383 eV
energy without entropy = -383.44161512 energy(sigma->0) = -383.41196093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1640215E-01 (-0.3153415E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1518640 magnetization
Broyden mixing:
rms(total) = 0.66344E-01 rms(broyden)= 0.66177E-01
rms(prec ) = 0.81308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.2075 1.5340 1.1559 1.1559 0.9369 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21536.13045548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33339252
PAW double counting = 19014.60994600 -18870.26825711
entropy T*S EENTRO = 0.04214786
eigenvalues EBANDS = -2225.45209820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38073168 eV
energy without entropy = -383.42287955 energy(sigma->0) = -383.39478097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1447881E-01 (-0.6287777E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1530668 magnetization
Broyden mixing:
rms(total) = 0.51206E-01 rms(broyden)= 0.51017E-01
rms(prec ) = 0.64271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
2.3002 2.3002 1.1045 1.1045 0.9780 0.9780 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21549.90119493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59113398
PAW double counting = 19010.77531233 -18866.38233349
entropy T*S EENTRO = 0.04420049
eigenvalues EBANDS = -2211.97796398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36625288 eV
energy without entropy = -383.41045337 energy(sigma->0) = -383.38098637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1168678E-01 (-0.6688683E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1515649 magnetization
Broyden mixing:
rms(total) = 0.44573E-01 rms(broyden)= 0.44395E-01
rms(prec ) = 0.53584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.2924 2.2924 1.1627 1.1627 0.9697 0.9697 0.3384 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21567.14597805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91393561
PAW double counting = 19008.19197360 -18863.75768841
entropy T*S EENTRO = 0.04311290
eigenvalues EBANDS = -2195.08451446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35456610 eV
energy without entropy = -383.39767899 energy(sigma->0) = -383.36893706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7399956E-03 (-0.3306112E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1491854 magnetization
Broyden mixing:
rms(total) = 0.20352E-01 rms(broyden)= 0.20167E-01
rms(prec ) = 0.30397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.9087 2.5950 1.0787 1.0787 0.9907 0.9907 0.8652 0.3421 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21570.66379031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97223909
PAW double counting = 19007.76388211 -18863.32758318
entropy T*S EENTRO = 0.04216779
eigenvalues EBANDS = -2191.62533433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35382610 eV
energy without entropy = -383.39599390 energy(sigma->0) = -383.36788203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2982275E-02 (-0.7745259E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1485990 magnetization
Broyden mixing:
rms(total) = 0.15741E-01 rms(broyden)= 0.15733E-01
rms(prec ) = 0.22465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
3.1653 2.5123 1.2643 1.2643 1.1571 1.1571 1.0340 0.7675 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21583.17541624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13948148
PAW double counting = 18978.65912573 -18834.19152077
entropy T*S EENTRO = 0.04135467
eigenvalues EBANDS = -2179.31442597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35680838 eV
energy without entropy = -383.39816305 energy(sigma->0) = -383.37059327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1389149E-01 (-0.7151618E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1468871 magnetization
Broyden mixing:
rms(total) = 0.13236E-01 rms(broyden)= 0.13215E-01
rms(prec ) = 0.17377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
3.9921 2.5118 1.9626 1.2444 1.0016 1.0016 0.9726 0.9726 0.8208 0.3334
0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21592.44080142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23038220
PAW double counting = 18970.32879829 -18825.86114870
entropy T*S EENTRO = 0.04111128
eigenvalues EBANDS = -2170.15363423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37069987 eV
energy without entropy = -383.41181115 energy(sigma->0) = -383.38440363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1085118E-01 (-0.4022118E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1460996 magnetization
Broyden mixing:
rms(total) = 0.11189E-01 rms(broyden)= 0.11140E-01
rms(prec ) = 0.13425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
4.6909 2.5525 2.1038 1.1612 1.1612 1.2059 1.2059 0.9480 0.9480 0.7654
0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21600.34864169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28649656
PAW double counting = 18955.03523263 -18810.56368111
entropy T*S EENTRO = 0.04015815
eigenvalues EBANDS = -2162.31570830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38155105 eV
energy without entropy = -383.42170920 energy(sigma->0) = -383.39493710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9270816E-02 (-0.2245731E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1462084 magnetization
Broyden mixing:
rms(total) = 0.94338E-02 rms(broyden)= 0.94250E-02
rms(prec ) = 0.10634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
4.9946 2.4926 2.4926 1.2077 1.2077 1.1426 1.1426 0.9873 0.8296 0.8296
0.6483 0.3338 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21603.88617600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29900922
PAW double counting = 18952.16519612 -18807.69192712
entropy T*S EENTRO = 0.04045218
eigenvalues EBANDS = -2158.80196898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39082186 eV
energy without entropy = -383.43127404 energy(sigma->0) = -383.40430592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4183770E-02 (-0.4299067E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1461842 magnetization
Broyden mixing:
rms(total) = 0.68840E-02 rms(broyden)= 0.68809E-02
rms(prec ) = 0.79240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
5.3803 2.5025 2.5025 1.2581 1.2581 0.9746 0.9746 1.0830 1.0830 1.0534
0.7496 0.7496 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21604.97657130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30207480
PAW double counting = 18955.61874883 -18811.14646519
entropy T*S EENTRO = 0.04021038
eigenvalues EBANDS = -2157.71759587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39500563 eV
energy without entropy = -383.43521601 energy(sigma->0) = -383.40840909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4051513E-02 (-0.4365763E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1465082 magnetization
Broyden mixing:
rms(total) = 0.29337E-02 rms(broyden)= 0.29222E-02
rms(prec ) = 0.38934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
6.2368 2.6732 2.4309 1.5760 1.5760 1.0298 1.0298 1.0556 1.0556 0.9364
0.8974 0.8974 0.7023 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21605.78122216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29811123
PAW double counting = 18956.95004661 -18812.47608380
entropy T*S EENTRO = 0.04026962
eigenvalues EBANDS = -2156.91477137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39905715 eV
energy without entropy = -383.43932677 energy(sigma->0) = -383.41248035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5900274E-02 (-0.3054446E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1464315 magnetization
Broyden mixing:
rms(total) = 0.19141E-02 rms(broyden)= 0.19068E-02
rms(prec ) = 0.24994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
6.7954 3.0939 2.3327 1.8541 1.2893 1.2893 1.0165 1.0165 1.1146 1.1146
0.8822 0.8822 0.8482 0.7373 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21606.80010384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29206675
PAW double counting = 18959.78602919 -18815.31059878
entropy T*S EENTRO = 0.04024107
eigenvalues EBANDS = -2155.89718453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40495742 eV
energy without entropy = -383.44519849 energy(sigma->0) = -383.41837111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2943423E-02 (-0.1241426E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1464324 magnetization
Broyden mixing:
rms(total) = 0.21733E-02 rms(broyden)= 0.21708E-02
rms(prec ) = 0.25362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
7.4341 3.6699 2.1994 2.1994 1.5605 1.5605 1.0277 1.0277 1.0462 1.0462
1.0603 0.9615 0.9615 0.8414 0.7039 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.13127605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28619338
PAW double counting = 18960.67305514 -18816.19745190
entropy T*S EENTRO = 0.04018637
eigenvalues EBANDS = -2155.56320049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40790084 eV
energy without entropy = -383.44808721 energy(sigma->0) = -383.42129630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2741568E-02 (-0.1977800E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1463520 magnetization
Broyden mixing:
rms(total) = 0.68545E-03 rms(broyden)= 0.68011E-03
rms(prec ) = 0.88631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
7.8261 4.1944 2.4159 2.4159 1.4405 1.4405 1.0599 1.0599 0.9872 0.9872
1.1450 1.0514 1.0514 0.8508 0.8508 0.7110 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.29264534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28022786
PAW double counting = 18961.02141379 -18816.54580863
entropy T*S EENTRO = 0.04008429
eigenvalues EBANDS = -2155.39850709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41064241 eV
energy without entropy = -383.45072670 energy(sigma->0) = -383.42400384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7034316E-03 (-0.2873246E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1462542 magnetization
Broyden mixing:
rms(total) = 0.55480E-03 rms(broyden)= 0.55429E-03
rms(prec ) = 0.68677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
8.1567 4.3576 2.4845 2.4845 1.6239 1.6239 1.2779 1.2779 1.0365 1.0365
1.0479 1.0479 0.9190 0.9190 0.8625 0.7643 0.7328 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.34941679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27969402
PAW double counting = 18961.43625287 -18816.96067956
entropy T*S EENTRO = 0.04006586
eigenvalues EBANDS = -2155.34185496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41134584 eV
energy without entropy = -383.45141171 energy(sigma->0) = -383.42470113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4016906E-03 (-0.1579051E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1462460 magnetization
Broyden mixing:
rms(total) = 0.42046E-03 rms(broyden)= 0.42004E-03
rms(prec ) = 0.50828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
8.3347 4.8422 2.5782 2.5782 1.5327 1.5327 1.3146 1.3146 1.0698 1.0698
0.9864 0.9864 1.1491 0.9081 0.9081 0.8735 0.8735 0.7065 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.35718080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27902753
PAW double counting = 18960.89358690 -18816.41796847
entropy T*S EENTRO = 0.04006431
eigenvalues EBANDS = -2155.33386972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41174753 eV
energy without entropy = -383.45181184 energy(sigma->0) = -383.42510230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2235814E-03 (-0.8573557E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1462434 magnetization
Broyden mixing:
rms(total) = 0.30428E-03 rms(broyden)= 0.30401E-03
rms(prec ) = 0.36972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.5071 5.0034 2.6171 2.6171 1.6978 1.6978 1.5538 1.5538 1.0434 1.0434
1.0377 1.0377 1.1630 1.1630 0.3339 0.3339 0.9026 0.9026 0.8808 0.8029
0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.35288107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27897447
PAW double counting = 18960.62276579 -18816.14726090
entropy T*S EENTRO = 0.04005262
eigenvalues EBANDS = -2155.33821474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41197111 eV
energy without entropy = -383.45202373 energy(sigma->0) = -383.42532199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1380131E-03 (-0.7131408E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1462481 magnetization
Broyden mixing:
rms(total) = 0.24680E-03 rms(broyden)= 0.24641E-03
rms(prec ) = 0.28350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7560
8.6884 5.4318 3.0206 2.4365 2.0360 2.0360 1.2067 1.2067 0.3339 0.3339
1.2736 1.2736 1.0242 1.0242 1.0341 1.0341 0.9491 0.9491 0.9926 0.8176
0.8176 0.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.35440759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27911425
PAW double counting = 18960.49504347 -18816.01957975
entropy T*S EENTRO = 0.04004480
eigenvalues EBANDS = -2155.33691702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41210913 eV
energy without entropy = -383.45215393 energy(sigma->0) = -383.42545739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7085098E-04 (-0.3141847E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1462454 magnetization
Broyden mixing:
rms(total) = 0.13758E-03 rms(broyden)= 0.13750E-03
rms(prec ) = 0.16505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.7367 5.5417 3.1396 2.4209 1.9312 1.9312 1.2303 1.2303 1.3557 1.3557
1.0401 1.0401 0.3339 0.3339 1.0010 1.0010 1.0568 1.0568 1.0682 0.8547
0.8547 0.8257 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.34892300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27898525
PAW double counting = 18960.35669947 -18815.88125017
entropy T*S EENTRO = 0.04004586
eigenvalues EBANDS = -2155.34233011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41217998 eV
energy without entropy = -383.45222584 energy(sigma->0) = -383.42552860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2141847E-04 (-0.1740657E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1462540 magnetization
Broyden mixing:
rms(total) = 0.12612E-03 rms(broyden)= 0.12602E-03
rms(prec ) = 0.14779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
8.8072 5.7719 3.2793 2.4586 2.1092 2.1092 1.3581 1.3581 1.1182 1.1182
1.3598 0.3339 0.3339 1.0641 1.0641 0.9884 0.9884 1.1009 1.1009 0.8950
0.8950 0.8257 0.8257 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.34554373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27895544
PAW double counting = 18960.34157452 -18815.86608336
entropy T*S EENTRO = 0.04004477
eigenvalues EBANDS = -2155.34574174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41220140 eV
energy without entropy = -383.45224616 energy(sigma->0) = -383.42554965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2915000E-04 (-0.9794970E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1462519 magnetization
Broyden mixing:
rms(total) = 0.71137E-04 rms(broyden)= 0.71096E-04
rms(prec ) = 0.86439E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
8.9972 6.1467 3.9573 2.4886 2.4886 1.8630 1.8630 1.1095 1.1095 1.3868
1.3868 1.0480 1.0480 0.3339 0.3339 1.0036 1.0036 1.1112 1.0580 1.0580
0.8827 0.8827 0.8244 0.8244 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.33994593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27893848
PAW double counting = 18960.37717926 -18815.90169222
entropy T*S EENTRO = 0.04003571
eigenvalues EBANDS = -2155.35133857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41223055 eV
energy without entropy = -383.45226626 energy(sigma->0) = -383.42557578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1681442E-04 (-0.8773712E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1462465 magnetization
Broyden mixing:
rms(total) = 0.41356E-04 rms(broyden)= 0.41255E-04
rms(prec ) = 0.51283E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
8.9987 6.4174 4.1021 2.5471 2.5471 1.9429 1.9429 1.0996 1.0996 1.3209
1.3209 0.3339 0.3339 1.0676 1.0676 1.1843 1.1843 1.0019 1.0019 1.0692
0.9179 0.9179 0.7124 0.8691 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.33792679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27898361
PAW double counting = 18960.38917330 -18815.91369687
entropy T*S EENTRO = 0.04003035
eigenvalues EBANDS = -2155.35340368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41224736 eV
energy without entropy = -383.45227772 energy(sigma->0) = -383.42559081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6564998E-05 (-0.2930623E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1462465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.24288712
-Hartree energ DENC = -21607.33449675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27896412
PAW double counting = 18960.42640923 -18815.95093769
entropy T*S EENTRO = 0.04002983
eigenvalues EBANDS = -2155.35681539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41225393 eV
energy without entropy = -383.45228375 energy(sigma->0) = -383.42559720
--------------------------------------------------------------------------------------------------------
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 -57.6231 2 -57.5418 3 -57.8863 4 -57.7036 5 -57.5503
6 -58.0383 7 -93.1912 8 -93.4476 9 -93.2956 10 -93.0160
11 -92.9673 12 -93.2207 13 -93.6008 14 -93.3074 15 -93.0360
16 -93.1921 17 -79.4873 18 -79.9303 19 -80.4079 20 -80.1522
21 -79.5504 22 -79.9398 23 -80.5187 24 -80.2977 25 -72.1819
26 -72.3607 27 -72.5073 28 -72.1654 29 -72.6556 30 -72.3955
31 -41.7226 32 -41.6520 33 -43.5435 34 -41.3536 35 -41.3003
36 -41.3822 37 -41.7205 38 -41.7928 39 -41.7060 40 -44.7459
41 -44.5670 42 -40.0515 43 -39.9528 44 -40.0189 45 -40.0154
46 -39.9228 47 -40.0010 48 -43.0724 49 -43.0828 50 -43.2039
51 -43.2139 52 -41.8337 53 -41.7371 54 -43.6251 55 -41.4654
56 -41.4114 57 -41.4561 58 -41.8229 59 -41.8753 60 -41.8097
61 -44.8221 62 -44.7244 63 -40.0753 64 -40.0295 65 -40.1059
66 -40.0700 67 -40.1665 68 -40.1709 69 -43.3554 70 -43.3440
71 -43.1188 72 -43.1234
E-fermi : -5.3551 XC(G=0): -1.0329 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0765 2.00000
2 -24.9160 2.00000
3 -24.5142 2.00000
4 -24.4201 2.00000
5 -24.2641 2.00000
6 -24.2218 2.00000
7 -23.7411 2.00000
8 -23.6996 2.00000
9 -20.8400 2.00000
10 -20.6911 2.00000
11 -20.5549 2.00000
12 -20.5054 2.00000
13 -19.8117 2.00000
14 -19.7400 2.00000
15 -17.3573 2.00000
16 -17.2680 2.00000
17 -16.8828 2.00000
18 -16.7328 2.00000
19 -16.4361 2.00000
20 -16.3313 2.00000
21 -13.7421 2.00000
22 -13.7323 2.00000
23 -13.4661 2.00000
24 -13.3056 2.00000
25 -13.0323 2.00000
26 -12.9787 2.00000
27 -12.5470 2.00000
28 -12.4086 2.00000
29 -12.3846 2.00000
30 -12.3358 2.00000
31 -11.8170 2.00000
32 -11.7691 2.00000
33 -11.7469 2.00000
34 -11.6164 2.00000
35 -11.5250 2.00000
36 -11.4767 2.00000
37 -10.7350 2.00000
38 -10.6495 2.00000
39 -10.3349 2.00000
40 -10.2922 2.00000
41 -10.0819 2.00000
42 -10.0158 2.00000
43 -9.8969 2.00000
44 -9.8468 2.00000
45 -9.8150 2.00000
46 -9.8126 2.00000
47 -9.7323 2.00000
48 -9.6609 2.00000
49 -9.5335 2.00000
50 -9.5048 2.00000
51 -9.4069 2.00000
52 -9.3673 2.00000
53 -9.2456 2.00000
54 -9.1924 2.00000
55 -9.1524 2.00000
56 -9.1245 2.00000
57 -8.8532 2.00000
58 -8.8204 2.00000
59 -8.7681 2.00000
60 -8.6861 2.00000
61 -8.6435 2.00000
62 -8.4835 2.00000
63 -8.3351 2.00000
64 -8.2654 2.00000
65 -8.2305 2.00000
66 -8.1586 2.00000
67 -8.0528 2.00000
68 -8.0162 2.00000
69 -7.8633 2.00000
70 -7.7861 2.00000
71 -7.7420 2.00000
72 -7.5721 2.00000
73 -7.4899 2.00000
74 -7.4099 2.00000
75 -7.3422 2.00000
76 -7.2640 2.00000
77 -7.2188 2.00000
78 -7.1617 2.00000
79 -7.0811 2.00000
80 -7.0311 2.00000
81 -6.8791 2.00000
82 -6.8395 2.00000
83 -6.7395 2.00000
84 -6.6087 2.00000
85 -6.2791 2.00000
86 -6.2693 2.00000
87 -6.0491 2.00001
88 -6.0058 2.00004
89 -5.8263 2.00430
90 -5.5823 2.06817
91 -5.5408 2.03208
92 -5.4884 1.89539
93 -0.9542 -0.00000
94 -0.7120 -0.00000
95 -0.5735 -0.00000
96 -0.4739 -0.00000
97 -0.2999 -0.00000
98 -0.2771 -0.00000
99 -0.1152 -0.00000
100 -0.0311 0.00000
101 0.0385 0.00000
102 0.1827 0.00000
103 0.2094 0.00000
104 0.2382 0.00000
105 0.2876 0.00000
106 0.3453 0.00000
107 0.4078 0.00000
108 0.4255 0.00000
109 0.4812 0.00000
110 0.5032 0.00000
111 0.5316 0.00000
112 0.5727 0.00000
113 0.6176 0.00000
114 0.6671 0.00000
115 0.7074 0.00000
116 0.7198 0.00000
117 0.7453 0.00000
118 0.7755 0.00000
119 0.8215 0.00000
120 0.8457 0.00000
121 0.8591 0.00000
122 0.8844 0.00000
123 0.9123 0.00000
124 0.9287 0.00000
125 0.9902 0.00000
126 1.0228 0.00000
127 1.0594 0.00000
128 1.0707 0.00000
129 1.0906 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.443
-0.001 -0.001 8.450 0.004 -0.005 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.004 0.006 -0.005 0.002 8.443 0.010 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.256 -3.074 0.020 -0.195 -0.114 0.003 -0.030 -0.018
-3.074 1.328 -0.015 0.157 0.084 -0.001 0.017 0.010
0.020 -0.015 1.591 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3067.72439 5676.09100 6528.41510 1124.58852 1080.84801 -955.22715
Hartree 5132.83685 7705.63889 8768.84749 899.66145 916.93926 -911.39065
E(xc) -724.16247 -723.67313 -724.22500 0.66540 0.40741 0.02075
Local -10180.53274-15345.13472-17302.02433 -1981.72184 -1984.13540 1879.12242
n-local -63.34815 -63.54789 -66.07966 0.50902 0.44857 1.03793
augment 9.98809 9.33513 11.85739 -2.15929 -0.59795 -0.51297
Kinetic 2734.32939 2718.60646 2758.76357 -42.96094 -13.85079 -12.92687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4018963 -9.9215281 -11.6826872 -1.4176811 0.0591215 0.1234519
in kB -1.8517425 -1.7662275 -2.0797485 -0.2523752 0.0105248 0.0219769
external PRESSURE = -1.8992395 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.168E+02 0.116E+03 -.934E+02 0.166E+02 -.112E+03 -.138E+01 0.272E+00 -.344E+01 0.666E-04 0.132E-04 0.156E-04
-.211E+02 0.128E+03 -.806E+02 0.194E+02 -.125E+03 0.799E+02 0.173E+01 -.244E+01 0.778E+00 0.343E-04 -.110E-04 0.775E-04
-.351E+02 0.242E-01 0.467E+02 0.329E+02 0.191E+01 -.464E+02 0.217E+01 -.192E+01 -.330E+00 -.925E-05 0.486E-04 -.285E-04
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0.706E+02 0.558E+02 -.711E+02 -.676E+02 -.560E+02 0.703E+02 -.295E+01 0.198E+00 0.642E+00 -.601E-04 -.709E-05 0.602E-04
0.115E+03 0.936E+02 0.757E+02 -.112E+03 -.934E+02 -.749E+02 -.293E+01 -.219E+00 -.830E+00 0.941E-05 0.564E-04 0.524E-04
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0.993E+01 0.550E+02 0.788E+02 -.124E+02 -.530E+02 -.798E+02 0.243E+01 -.201E+01 0.967E+00 -.290E-04 0.505E-04 0.108E-03
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.151E+01 -.287E+02 0.675E-04 -.597E-04 0.569E-04
0.149E+03 -.244E+01 0.468E+02 -.148E+03 -.763E+01 -.578E+02 -.111E+01 0.101E+02 0.110E+02 0.123E-04 -.305E-04 0.113E-03
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0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.654E+02 0.553E+02 -.253E+00 0.155E+01 -.634E+00 0.208E-05 0.657E-04 0.259E-04
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0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.241E+01 0.133E-05 -.168E-04 0.254E-04
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0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.179E-04 0.383E-04 0.176E-04
-.342E+02 -.109E+02 0.611E+02 0.399E+02 0.142E+02 -.641E+02 -.565E+01 -.332E+01 0.298E+01 0.703E-04 0.559E-04 -.123E-04
0.840E+02 0.111E+01 0.622E+02 -.900E+02 0.312E+00 -.658E+02 0.602E+01 -.143E+01 0.363E+01 -.661E-04 0.366E-04 -.155E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.845E+02 0.396E+02 0.645E-01 -.674E+01 -.261E+01 0.166E-04 0.265E-04 -.151E-04
0.840E+02 0.415E+01 0.469E+02 -.888E+02 -.504E+01 -.521E+02 0.486E+01 0.885E+00 0.524E+01 -.345E-05 0.912E-05 -.423E-04
0.180E+02 -.344E+02 0.683E+02 -.208E+02 0.375E+02 -.715E+02 0.273E+01 -.306E+01 0.326E+01 -.192E-04 0.308E-04 -.159E-04
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0.348E+02 -.129E+02 0.320E+02 -.375E+02 0.160E+02 -.354E+02 0.273E+01 -.320E+01 0.346E+01 -.503E-05 0.112E-05 0.108E-04
0.108E+02 -.881E+01 -.751E+02 -.111E+02 0.110E+02 0.800E+02 0.277E+00 -.228E+01 -.487E+01 -.143E-04 -.127E-04 0.761E-05
0.433E+02 0.636E+02 -.206E+02 -.457E+02 -.684E+02 0.209E+02 0.256E+01 0.470E+01 -.222E+00 -.427E-05 0.611E-05 0.228E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.332E+00 -.279E-05 -.262E-04 0.128E-04
0.357E+02 -.682E+01 0.685E+02 -.372E+02 0.915E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 -.112E-04 0.431E-04 -.338E-04
0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.279E-04 0.348E-04 0.512E-04
-.228E+02 0.127E+03 -.134E+02 0.237E+02 -.135E+03 0.133E+02 -.841E+00 0.824E+01 0.976E-01 -.860E-05 0.882E-05 0.288E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.838E+00 0.761E+01 -.434E-04 0.638E-05 -.566E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.141E-04 -.280E-04 -.210E-04
-.702E+02 0.170E+01 0.335E+02 0.721E+02 -.172E+01 -.359E+02 -.197E+01 0.156E-01 0.237E+01 -.157E-04 0.988E-05 -.267E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.255E+01 -.264E+00 -.534E-04 0.508E-05 -.361E-04
0.845E+00 0.136E+02 -.522E+02 -.188E+01 -.158E+02 0.542E+02 0.104E+01 0.220E+01 -.194E+01 -.485E-04 -.240E-04 -.109E-04
0.250E+02 -.360E+02 0.155E+01 -.280E+02 0.360E+02 -.132E+01 0.298E+01 0.387E-02 -.232E+00 -.842E-05 0.144E-04 -.306E-04
-.230E+02 -.649E+02 0.798E+00 0.240E+02 0.678E+02 -.266E+00 -.103E+01 -.286E+01 -.533E+00 -.315E-04 -.755E-05 -.438E-04
0.188E+02 0.319E+02 0.666E+02 -.224E+02 -.372E+02 -.699E+02 0.355E+01 0.532E+01 0.327E+01 -.343E-04 -.177E-04 -.371E-04
-.896E+02 -.256E+02 0.537E+02 0.963E+02 0.262E+02 -.563E+02 -.668E+01 -.629E+00 0.266E+01 0.165E-04 0.709E-05 -.295E-04
-.788E+02 0.416E+02 -.376E+02 0.833E+02 -.469E+02 0.396E+02 -.449E+01 0.524E+01 -.196E+01 -.325E-04 -.122E-04 -.340E-04
-.676E+02 -.728E+02 0.139E+02 0.711E+02 0.783E+02 -.167E+02 -.356E+01 -.553E+01 0.280E+01 -.359E-04 -.203E-04 -.354E-04
-----------------------------------------------------------------------------------------------
-.418E+02 0.216E+02 0.929E+02 0.313E-12 -.185E-12 -.508E-12 0.418E+02 -.217E+02 -.928E+02 -.710E-03 0.624E-03 -.107E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75324 10.71377 6.34502 0.001963 0.042797 -0.017966
11.13590 8.52953 8.54145 0.006366 0.004653 -0.004445
13.86300 10.44948 6.17745 0.007540 0.019698 0.038908
17.50463 6.94247 4.63230 0.021218 0.000438 0.018241
15.61069 7.73209 6.95348 -0.010459 -0.017402 -0.120549
15.19546 4.94992 4.00940 0.004699 0.002963 -0.002975
10.18606 10.04874 8.01159 -0.025116 0.008323 -0.014095
12.39472 11.58605 6.27314 -0.036305 0.038146 -0.001522
7.03005 9.72049 8.34972 -0.038352 0.002419 0.011570
5.35983 8.06108 10.20095 0.001331 0.003281 -0.004860
6.90737 6.74682 7.86222 -0.004233 -0.000935 -0.000139
17.38030 7.59663 6.39517 -0.012825 -0.059967 0.042429
17.02242 5.16238 4.36279 -0.000663 0.007650 0.001387
19.34779 10.01060 6.89399 -0.038628 -0.032541 -0.001765
19.07933 12.18790 8.95433 0.034502 0.009313 0.037966
18.16434 12.70666 6.11491 -0.005787 -0.007050 0.041525
10.28588 11.25345 9.14022 -0.018556 -0.020469 0.011318
8.59888 9.60576 7.89146 0.068214 0.006187 -0.005005
12.45514 12.45090 7.71412 -0.024464 0.056513 -0.058484
12.40657 12.60019 4.95193 -0.037392 0.047350 0.056734
18.25121 6.62359 7.41155 0.086447 -0.049875 -0.067598
18.03420 9.11111 6.46320 0.046640 0.005783 0.033016
17.47531 4.38910 5.77830 -0.001121 -0.025474 0.001281
17.91485 4.42598 3.16457 -0.006007 -0.013196 -0.047072
6.43979 8.14706 8.82211 0.000039 0.003231 -0.004013
6.94446 6.99153 6.15743 -0.021794 -0.005196 0.001840
3.93363 9.02654 10.09376 -0.003454 -0.012830 -0.005811
18.88069 11.63177 7.29910 -0.013556 0.010599 -0.038500
18.50063 12.31602 4.47218 -0.047896 -0.050621 -0.040270
20.66258 12.58603 9.50475 -0.020445 0.026416 -0.020913
10.74685 9.90391 5.59482 0.008281 0.027358 0.004338
10.00021 11.45090 6.01377 -0.050820 -0.017365 -0.001172
10.99778 11.89722 8.94335 0.014845 0.017149 -0.002265
11.03585 7.70935 7.81448 -0.000392 -0.003256 -0.002266
10.75614 8.16836 9.50912 -0.001417 0.001007 0.001999
12.20729 8.74929 8.66551 -0.000674 -0.003038 -0.001323
14.83232 10.97507 6.17762 -0.061560 0.028395 -0.014655
13.81523 9.82029 5.27456 -0.012847 0.037577 0.009524
13.85970 9.78394 7.05185 -0.012076 0.035130 -0.031017
13.22021 13.02972 7.86251 -0.020216 0.008749 0.014306
13.27112 12.75041 4.53743 -0.027943 0.035398 -0.018967
6.85709 10.63482 9.51935 0.003070 -0.001693 -0.005027
6.26508 10.25316 7.18389 0.004751 -0.002628 0.000886
4.97415 6.62687 10.32331 0.002614 -0.000367 0.005504
6.05167 8.54918 11.42856 0.003033 0.003196 -0.000679
8.28541 6.31370 8.23566 0.000000 -0.001097 -0.001234
5.91343 5.67910 8.16770 -0.001858 -0.002120 0.000319
7.73653 7.47426 5.74002 0.008113 0.004661 -0.005001
6.08977 7.20858 5.64901 0.007612 -0.001852 0.005224
3.92866 9.97892 10.44818 0.001885 0.011973 0.003404
3.25433 8.90779 9.34617 0.006003 -0.001012 0.005798
16.91928 7.58021 3.94643 0.012669 -0.000905 0.040628
18.56300 7.04639 4.33569 0.017683 -0.010800 -0.029488
18.17584 5.68207 7.14853 0.050133 -0.009088 0.034905
15.06483 8.37230 6.24959 0.002379 -0.093991 0.041042
15.55374 8.19993 7.94745 -0.006356 -0.046181 0.015713
15.09440 6.76096 6.99042 0.096817 -0.034589 0.053831
14.91735 3.88727 3.94106 0.002737 -0.005694 -0.001025
14.91583 5.43233 3.05916 -0.005806 -0.001130 0.001604
14.58405 5.40625 4.80245 0.001029 -0.000436 0.000675
17.56372 3.42256 5.74364 0.001946 0.020575 -0.001480
17.51724 4.34196 2.28398 0.013705 0.001216 0.028481
20.00917 9.43667 8.10364 -0.003540 0.000247 -0.004226
20.29838 10.00414 5.74393 -0.000133 -0.002928 -0.007268
18.25217 13.42754 9.05049 -0.003559 0.012316 -0.005598
18.58696 11.12642 9.87604 0.000687 -0.007039 0.004893
16.67098 12.69236 6.22682 0.005383 0.001457 0.000456
18.67436 14.08399 6.38159 -0.001921 -0.006593 -0.002038
18.00526 11.55250 4.01630 0.006632 0.027263 0.010430
19.44586 12.39282 4.10560 0.035949 0.001438 -0.009579
21.30288 11.83968 9.76646 0.004048 0.003483 -0.000918
21.17191 13.36571 9.09252 -0.012795 -0.024993 0.021035
-----------------------------------------------------------------------------------
total drift: -0.010703 -0.036933 0.039914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4122539268 eV
energy without entropy= -383.4522837533 energy(sigma->0) = -383.42559720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.673 1.510 0.017 2.200
4 0.672 1.492 0.013 2.176
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.959
8 0.673 0.964 0.318 1.955
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.336 1.966
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.272 1.911
15 0.678 0.982 0.238 1.898
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.945 0.011 4.202
22 1.236 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.237 0.014 3.213
30 0.964 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 308.691
User time (sec): 304.196
System time (sec): 4.495
Elapsed time (sec): 308.791
Maximum memory used (kb): 2873764.
Average memory used (kb): N/A
Minor page faults: 246961
Major page faults: 0
Voluntary context switches: 3700