./iterations/neb0_image04_iter1_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:28:42
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.495- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.574 0.447- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.65
22 0.630 0.499 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.105 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.262- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.473 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.531 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.416 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.377- 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)
0.210250680 0.527747400 0.318202100
0.262216330 0.397584080 0.269341620
0.132017960 0.456544890 0.219451180
0.649946130 0.638056870 0.494503850
0.553353610 0.580360400 0.495596230
0.600003600 0.775143930 0.494350690
0.264191820 0.490782290 0.276351420
0.163544540 0.536272590 0.237232420
0.355634980 0.539959670 0.352417790
0.444829640 0.475528180 0.353220800
0.369995330 0.422866150 0.476852520
0.610453760 0.574215680 0.446568610
0.647578110 0.724692640 0.449635220
0.640766110 0.421599270 0.442948500
0.575873150 0.320208020 0.372556210
0.570776500 0.366111630 0.567590420
0.276815710 0.523996280 0.178612130
0.304135620 0.511049600 0.347370860
0.188048120 0.562065390 0.142928360
0.128199300 0.597440920 0.264060820
0.608187930 0.582494710 0.336922180
0.630138990 0.499456570 0.470839270
0.643257830 0.713960820 0.339184400
0.695225080 0.766049780 0.465312300
0.390381090 0.477052710 0.394053200
0.340882180 0.460700050 0.562258920
0.466801620 0.555262510 0.359406850
0.595429780 0.369402720 0.461063240
0.605969790 0.384861330 0.654518730
0.610924420 0.257511330 0.335295410
0.198631960 0.499154800 0.376709660
0.218064320 0.578586260 0.342404650
0.251232960 0.543982360 0.147870970
0.257060610 0.374650650 0.335229840
0.293942180 0.378612390 0.242543780
0.235440230 0.380488150 0.224628670
0.105495620 0.462705800 0.169402770
0.116485090 0.438779730 0.281621860
0.154425610 0.416746300 0.195824900
0.169570580 0.585177300 0.099687280
0.099822240 0.585063100 0.290169190
0.372033550 0.559948320 0.262483160
0.354503720 0.598845790 0.413508920
0.468839640 0.423098800 0.405836970
0.446929620 0.458202630 0.256401950
0.338509920 0.373696580 0.436594110
0.409462580 0.388631890 0.516170040
0.309259100 0.477159740 0.551325460
0.356906310 0.491064300 0.606291750
0.489660010 0.570176360 0.313345050
0.472618180 0.577385980 0.419369250
0.645806450 0.639596800 0.567579160
0.684006860 0.619231450 0.482043370
0.620487170 0.624857040 0.315119680
0.553534350 0.570385070 0.567743200
0.531272870 0.543414640 0.463819780
0.538932820 0.630334160 0.484779650
0.599257720 0.825582990 0.464978880
0.602068390 0.780668700 0.567281280
0.567941940 0.750976400 0.479150100
0.651309730 0.751335630 0.301231280
0.695553980 0.801100040 0.509928540
0.652312120 0.416532780 0.346217390
0.679943070 0.401213130 0.497732400
0.534103760 0.288171490 0.405447160
0.567717320 0.363056780 0.292979360
0.533587480 0.415501850 0.573748950
0.553553700 0.296710060 0.579275590
0.612555910 0.433452710 0.669482140
0.632983540 0.355752460 0.667608560
0.635544210 0.268560390 0.291048520
0.620480720 0.219732780 0.376546690
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)
0.21025068 0.52774740 0.31820210
0.26221633 0.39758408 0.26934162
0.13201796 0.45654489 0.21945118
0.64994613 0.63805687 0.49450385
0.55335361 0.58036040 0.49559623
0.60000360 0.77514393 0.49435069
0.26419182 0.49078229 0.27635142
0.16354454 0.53627259 0.23723242
0.35563498 0.53995967 0.35241779
0.44482964 0.47552818 0.35322080
0.36999533 0.42286615 0.47685252
0.61045376 0.57421568 0.44656861
0.64757811 0.72469264 0.44963522
0.64076611 0.42159927 0.44294850
0.57587315 0.32020802 0.37255621
0.57077650 0.36611163 0.56759042
0.27681571 0.52399628 0.17861213
0.30413562 0.51104960 0.34737086
0.18804812 0.56206539 0.14292836
0.12819930 0.59744092 0.26406082
0.60818793 0.58249471 0.33692218
0.63013899 0.49945657 0.47083927
0.64325783 0.71396082 0.33918440
0.69522508 0.76604978 0.46531230
0.39038109 0.47705271 0.39405320
0.34088218 0.46070005 0.56225892
0.46680162 0.55526251 0.35940685
0.59542978 0.36940272 0.46106324
0.60596979 0.38486133 0.65451873
0.61092442 0.25751133 0.33529541
0.19863196 0.49915480 0.37670966
0.21806432 0.57858626 0.34240465
0.25123296 0.54398236 0.14787097
0.25706061 0.37465065 0.33522984
0.29394218 0.37861239 0.24254378
0.23544023 0.38048815 0.22462867
0.10549562 0.46270580 0.16940277
0.11648509 0.43877973 0.28162186
0.15442561 0.41674630 0.19582490
0.16957058 0.58517730 0.09968728
0.09982224 0.58506310 0.29016919
0.37203355 0.55994832 0.26248316
0.35450372 0.59884579 0.41350892
0.46883964 0.42309880 0.40583697
0.44692962 0.45820263 0.25640195
0.33850992 0.37369658 0.43659411
0.40946258 0.38863189 0.51617004
0.30925910 0.47715974 0.55132546
0.35690631 0.49106430 0.60629175
0.48966001 0.57017636 0.31334505
0.47261818 0.57738598 0.41936925
0.64580645 0.63959680 0.56757916
0.68400686 0.61923145 0.48204337
0.62048717 0.62485704 0.31511968
0.55353435 0.57038507 0.56774320
0.53127287 0.54341464 0.46381978
0.53893282 0.63033416 0.48477965
0.59925772 0.82558299 0.46497888
0.60206839 0.78066870 0.56728128
0.56794194 0.75097640 0.47915010
0.65130973 0.75133563 0.30123128
0.69555398 0.80110004 0.50992854
0.65231212 0.41653278 0.34621739
0.67994307 0.40121313 0.49773240
0.53410376 0.28817149 0.40544716
0.56771732 0.36305678 0.29297936
0.53358748 0.41550185 0.57374895
0.55355370 0.29671006 0.57927559
0.61255591 0.43345271 0.66948214
0.63298354 0.35575246 0.66760856
0.63554421 0.26856039 0.29104852
0.62048072 0.21973278 0.37654669
position of ions in cartesian coordinates (Angst):
6.30752040 10.55494800 4.77303150
7.86648990 7.95168160 4.04012430
3.96053880 9.13089780 3.29176770
19.49838390 12.76113740 7.41755775
16.60060830 11.60720800 7.43394345
18.00010800 15.50287860 7.41526035
7.92575460 9.81564580 4.14527130
4.90633620 10.72545180 3.55848630
10.66904940 10.79919340 5.28626685
13.34488920 9.51056360 5.29831200
11.09985990 8.45732300 7.15278780
18.31361280 11.48431360 6.69852915
19.42734330 14.49385280 6.74452830
19.22298330 8.43198540 6.64422750
17.27619450 6.40416040 5.58834315
17.12329500 7.32223260 8.51385630
8.30447130 10.47992560 2.67918195
9.12406860 10.22099200 5.21056290
5.64144360 11.24130780 2.14392540
3.84597900 11.94881840 3.96091230
18.24563790 11.64989420 5.05383270
18.90416970 9.98913140 7.06258905
19.29773490 14.27921640 5.08776600
20.85675240 15.32099560 6.97968450
11.71143270 9.54105420 5.91079800
10.22646540 9.21400100 8.43388380
14.00404860 11.10525020 5.39110275
17.86289340 7.38805440 6.91594860
18.17909370 7.69722660 9.81778095
18.32773260 5.15022660 5.02943115
5.95895880 9.98309600 5.65064490
6.54192960 11.57172520 5.13606975
7.53698880 10.87964720 2.21806455
7.71181830 7.49301300 5.02844760
8.81826540 7.57224780 3.63815670
7.06320690 7.60976300 3.36943005
3.16486860 9.25411600 2.54104155
3.49455270 8.77559460 4.22432790
4.63276830 8.33492600 2.93737350
5.08711740 11.70354600 1.49530920
2.99466720 11.70126200 4.35253785
11.16100650 11.19896640 3.93724740
10.63511160 11.97691580 6.20263380
14.06518920 8.46197600 6.08755455
13.40788860 9.16405260 3.84602925
10.15529760 7.47393160 6.54891165
12.28387740 7.77263780 7.74255060
9.27777300 9.54319480 8.26988190
10.70718930 9.82128600 9.09437625
14.68980030 11.40352720 4.70017575
14.17854540 11.54771960 6.29053875
19.37419350 12.79193600 8.51368740
20.52020580 12.38462900 7.23065055
18.61461510 12.49714080 4.72679520
16.60603050 11.40770140 8.51614800
15.93818610 10.86829280 6.95729670
16.16798460 12.60668320 7.27169475
17.97773160 16.51165980 6.97468320
18.06205170 15.61337400 8.50921920
17.03825820 15.01952800 7.18725150
19.53929190 15.02671260 4.51846920
20.86661940 16.02200080 7.64892810
19.56936360 8.33065560 5.19326085
20.39829210 8.02426260 7.46598600
16.02311280 5.76342980 6.08170740
17.03151960 7.26113560 4.39469040
16.00762440 8.31003700 8.60623425
16.60661100 5.93420120 8.68913385
18.37667730 8.66905420 10.04223210
18.98950620 7.11504920 10.01412840
19.06632630 5.37120780 4.36572780
18.61442160 4.39465560 5.64820035
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 1428 (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) : 0.1449461E+04 (-0.4419884E+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 = 14403.59279685
-Hartree energ DENC = -19921.73747182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93453487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00970126
eigenvalues EBANDS = -1102.18856992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.46094342 eV
energy without entropy = 1449.45124216 energy(sigma->0) = 1449.45770967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224065E+04 (-0.1149589E+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 = 14403.59279685
-Hartree energ DENC = -19921.73747182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93453487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05500944
eigenvalues EBANDS = -2326.29842864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.39639288 eV
energy without entropy = 225.34138344 energy(sigma->0) = 225.37805640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876648E+03 (-0.5843169E+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 = 14403.59279685
-Hartree energ DENC = -19921.73747182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93453487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02186340
eigenvalues EBANDS = -2913.93011565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.26844016 eV
energy without entropy = -362.29030356 energy(sigma->0) = -362.27572796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7098883E+02 (-0.7073616E+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 = 14403.59279685
-Hartree energ DENC = -19921.73747182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93453487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926831
eigenvalues EBANDS = -2984.93635072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25727032 eV
energy without entropy = -433.29653864 energy(sigma->0) = -433.27035976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1597135E+01 (-0.1594479E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2840485 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -19921.73747182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93453487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951123
eigenvalues EBANDS = -2986.53372855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85440524 eV
energy without entropy = -434.89391647 energy(sigma->0) = -434.86757565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584697E+02 (-0.1475586E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3915895 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20349.93096288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20574475
PAW double counting = 10119.70579830 -9974.21051212
entropy T*S EENTRO = 0.04949208
eigenvalues EBANDS = -2532.66149950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00743692 eV
energy without entropy = -389.05692901 energy(sigma->0) = -389.02393428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444025E+01 (-0.1354137E+01)
number of electron 184.0000087 magnetization
augmentation part 6.1001748 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20492.78497007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39342766
PAW double counting = 15010.87751428 -14866.10280744
entropy T*S EENTRO = 0.02835487
eigenvalues EBANDS = -2393.80943415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56341240 eV
energy without entropy = -385.59176727 energy(sigma->0) = -385.57286403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460023E+01 (-0.2248142E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1955601 magnetization
Broyden mixing:
rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00
rms(prec ) = 0.45470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2705 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20566.14870979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36198179
PAW double counting = 17222.54639265 -17077.98304133
entropy T*S EENTRO = 0.03545286
eigenvalues EBANDS = -2322.74996828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10338965 eV
energy without entropy = -384.13884251 energy(sigma->0) = -384.11520727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5411451E+00 (-0.1652882E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1683676 magnetization
Broyden mixing:
rms(total) = 0.13111E+00 rms(broyden)= 0.13096E+00
rms(prec ) = 0.14934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.2881 1.1085 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20648.79274076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53888431
PAW double counting = 18912.11450020 -18767.85858204
entropy T*S EENTRO = 0.01857694
eigenvalues EBANDS = -2243.41738566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56224455 eV
energy without entropy = -383.58082149 energy(sigma->0) = -383.56843686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7956084E-01 (-0.1711623E-01)
number of electron 184.0000087 magnetization
augmentation part 6.1596847 magnetization
Broyden mixing:
rms(total) = 0.91792E-01 rms(broyden)= 0.91734E-01
rms(prec ) = 0.10843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.2926 1.1705 0.9855 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20665.92684151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98025607
PAW double counting = 18974.40482606 -18830.11894302
entropy T*S EENTRO = 0.03612413
eigenvalues EBANDS = -2226.69260789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48268371 eV
energy without entropy = -383.51880784 energy(sigma->0) = -383.49472509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3338262E-01 (-0.8954733E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1574267 magnetization
Broyden mixing:
rms(total) = 0.67066E-01 rms(broyden)= 0.66935E-01
rms(prec ) = 0.82436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.1613 1.6769 1.0511 1.0511 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20679.86284672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25525744
PAW double counting = 18993.94545361 -18849.61552343
entropy T*S EENTRO = 0.04364971
eigenvalues EBANDS = -2213.04979415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44930110 eV
energy without entropy = -383.49295080 energy(sigma->0) = -383.46385100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1746291E-01 (-0.1979344E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1540040 magnetization
Broyden mixing:
rms(total) = 0.67553E-01 rms(broyden)= 0.67342E-01
rms(prec ) = 0.81372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.1894 1.6946 1.0034 1.0034 0.9629 0.9629 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20694.56385260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50325059
PAW double counting = 18974.16023699 -18829.78374335
entropy T*S EENTRO = 0.04605273
eigenvalues EBANDS = -2198.62828500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43183818 eV
energy without entropy = -383.47789091 energy(sigma->0) = -383.44718909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6934706E-02 (-0.1010725E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1508366 magnetization
Broyden mixing:
rms(total) = 0.68444E-01 rms(broyden)= 0.68215E-01
rms(prec ) = 0.81621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.3064 2.3064 1.1406 1.1406 0.9440 0.7012 0.7012 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20702.47262320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64881185
PAW double counting = 18977.42431876 -18833.03466077
entropy T*S EENTRO = 0.04614227
eigenvalues EBANDS = -2190.87139484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42490348 eV
energy without entropy = -383.47104575 energy(sigma->0) = -383.44028423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7903065E-02 (-0.9157840E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1530480 magnetization
Broyden mixing:
rms(total) = 0.66692E-01 rms(broyden)= 0.66380E-01
rms(prec ) = 0.75753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.6628 2.6628 1.0902 1.0902 0.9381 0.9050 0.9050 0.3753 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20717.52912366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86824849
PAW double counting = 18958.08206692 -18813.65227554
entropy T*S EENTRO = 0.04786047
eigenvalues EBANDS = -2176.06827954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41700041 eV
energy without entropy = -383.46486088 energy(sigma->0) = -383.43295390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5838760E-02 (-0.2537303E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1508694 magnetization
Broyden mixing:
rms(total) = 0.26874E-01 rms(broyden)= 0.26702E-01
rms(prec ) = 0.34108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
3.2367 2.5192 0.9372 0.9372 1.0643 1.0643 1.0138 0.7347 0.3174 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20730.47878239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05147237
PAW double counting = 18938.32852248 -18793.87584733
entropy T*S EENTRO = 0.04701613
eigenvalues EBANDS = -2163.31804535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41116165 eV
energy without entropy = -383.45817778 energy(sigma->0) = -383.42683369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4939638E-02 (-0.6873139E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1490382 magnetization
Broyden mixing:
rms(total) = 0.14677E-01 rms(broyden)= 0.14645E-01
rms(prec ) = 0.20365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
3.5383 2.4781 1.2879 1.2879 0.8968 0.8968 0.9852 0.9852 0.7436 0.3243
0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20739.44439702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15454874
PAW double counting = 18924.81625433 -18780.35529867
entropy T*S EENTRO = 0.04758859
eigenvalues EBANDS = -2154.46929970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41610129 eV
energy without entropy = -383.46368988 energy(sigma->0) = -383.43196415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1153739E-01 (-0.8524846E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1477084 magnetization
Broyden mixing:
rms(total) = 0.27151E-01 rms(broyden)= 0.27050E-01
rms(prec ) = 0.30868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
3.6053 2.4766 1.2843 1.2843 0.9408 0.9408 1.0677 0.8565 0.7618 0.7618
0.3331 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20747.22367888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20711562
PAW double counting = 18914.77079687 -18770.30871261
entropy T*S EENTRO = 0.05044007
eigenvalues EBANDS = -2146.75810220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42763868 eV
energy without entropy = -383.47807875 energy(sigma->0) = -383.44445204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4723602E-02 (-0.4606994E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1482372 magnetization
Broyden mixing:
rms(total) = 0.11426E-01 rms(broyden)= 0.11404E-01
rms(prec ) = 0.14334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
3.9609 2.5083 1.5690 1.3425 1.0182 1.0182 1.0213 1.0213 0.8040 0.8040
0.7320 0.3299 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20749.98796457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21675031
PAW double counting = 18913.64484140 -18769.18161052
entropy T*S EENTRO = 0.05110376
eigenvalues EBANDS = -2144.00998511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43236228 eV
energy without entropy = -383.48346604 energy(sigma->0) = -383.44939687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7419881E-02 (-0.3675974E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1480364 magnetization
Broyden mixing:
rms(total) = 0.16732E-01 rms(broyden)= 0.16708E-01
rms(prec ) = 0.18821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
4.3175 2.4941 2.1845 1.1099 1.0187 1.0187 0.9111 0.9111 0.8221 0.8221
0.6471 0.6471 0.3313 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20753.85136064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22991734
PAW double counting = 18910.39205122 -18765.92732105
entropy T*S EENTRO = 0.04975469
eigenvalues EBANDS = -2140.16732616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43978216 eV
energy without entropy = -383.48953685 energy(sigma->0) = -383.45636706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1841138E-02 (-0.8525351E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1482094 magnetization
Broyden mixing:
rms(total) = 0.87821E-02 rms(broyden)= 0.87731E-02
rms(prec ) = 0.10297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
5.2538 2.6852 2.4678 0.9497 0.9497 1.1897 1.0481 1.0481 0.8688 0.8688
0.7189 0.7189 0.5121 0.3309 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20755.64283140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24117131
PAW double counting = 18909.23134865 -18764.76644999
entropy T*S EENTRO = 0.05035169
eigenvalues EBANDS = -2138.38971601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44162330 eV
energy without entropy = -383.49197499 energy(sigma->0) = -383.45840720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5035053E-02 (-0.7516177E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1480692 magnetization
Broyden mixing:
rms(total) = 0.36104E-02 rms(broyden)= 0.35819E-02
rms(prec ) = 0.48296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
5.7207 2.7983 2.4116 0.9779 0.9779 1.2976 1.1626 1.1626 0.8749 0.8749
0.9615 0.6717 0.6269 0.6269 0.3308 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20758.09070265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24976175
PAW double counting = 18910.05393222 -18765.58881945
entropy T*S EENTRO = 0.05049533
eigenvalues EBANDS = -2135.95582800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44665835 eV
energy without entropy = -383.49715369 energy(sigma->0) = -383.46349013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5088234E-02 (-0.2936007E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1482973 magnetization
Broyden mixing:
rms(total) = 0.38977E-02 rms(broyden)= 0.38900E-02
rms(prec ) = 0.47730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
6.3631 3.0860 2.4246 1.8597 0.9700 0.9700 1.2357 0.9981 0.9826 0.9826
0.8215 0.8215 0.7353 0.7353 0.5603 0.3308 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20759.11928254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24490615
PAW double counting = 18911.85980198 -18767.39336439
entropy T*S EENTRO = 0.05052216
eigenvalues EBANDS = -2134.92883239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45174659 eV
energy without entropy = -383.50226874 energy(sigma->0) = -383.46858731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5657671E-02 (-0.3860620E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1479052 magnetization
Broyden mixing:
rms(total) = 0.31490E-02 rms(broyden)= 0.31424E-02
rms(prec ) = 0.35926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
6.8310 3.3287 2.2501 2.2501 1.2528 1.2528 0.9567 0.9567 1.0177 1.0177
0.8644 0.8644 0.8340 0.7141 0.7141 0.5620 0.3308 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.11079702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24116966
PAW double counting = 18916.63384794 -18772.16734539
entropy T*S EENTRO = 0.05022565
eigenvalues EBANDS = -2133.93900755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45740426 eV
energy without entropy = -383.50762991 energy(sigma->0) = -383.47414614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2453971E-02 (-0.1325691E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1479748 magnetization
Broyden mixing:
rms(total) = 0.17651E-02 rms(broyden)= 0.17587E-02
rms(prec ) = 0.20827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
7.2726 3.7694 2.4497 2.4497 0.9492 0.9492 1.2250 1.2250 1.0695 1.0695
1.0153 0.8431 0.8431 0.8317 0.7151 0.7151 0.3008 0.3308 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.40492512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23606155
PAW double counting = 18917.21066240 -18772.74335010
entropy T*S EENTRO = 0.05027959
eigenvalues EBANDS = -2133.64308899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45985823 eV
energy without entropy = -383.51013782 energy(sigma->0) = -383.47661809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1603167E-02 (-0.9984695E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1479588 magnetization
Broyden mixing:
rms(total) = 0.15167E-02 rms(broyden)= 0.15130E-02
rms(prec ) = 0.17145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
7.6446 3.8142 2.5442 2.5442 1.5121 0.9507 0.9507 1.2018 1.0394 1.0394
0.9078 0.9078 0.9539 0.9539 0.8667 0.7009 0.7009 0.3008 0.3308 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.60457575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23365570
PAW double counting = 18917.67085971 -18773.20347901
entropy T*S EENTRO = 0.05039095
eigenvalues EBANDS = -2133.44281545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46146140 eV
energy without entropy = -383.51185235 energy(sigma->0) = -383.47825838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6503419E-03 (-0.2469962E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1478386 magnetization
Broyden mixing:
rms(total) = 0.11885E-02 rms(broyden)= 0.11844E-02
rms(prec ) = 0.13399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
7.9266 4.7506 2.6424 2.6424 2.0109 0.9344 0.9344 1.1014 1.1014 1.2316
0.8756 0.8756 0.9908 0.9908 0.8775 0.8775 0.7204 0.7204 0.3008 0.3308
0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.69991111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23326877
PAW double counting = 18916.82941384 -18772.36209939
entropy T*S EENTRO = 0.05034078
eigenvalues EBANDS = -2133.34762706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46211174 eV
energy without entropy = -383.51245252 energy(sigma->0) = -383.47889200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6856383E-03 (-0.4128457E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1478307 magnetization
Broyden mixing:
rms(total) = 0.10296E-02 rms(broyden)= 0.10278E-02
rms(prec ) = 0.11502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
8.0729 5.0080 2.6145 2.6145 2.0496 0.9366 0.9366 1.2145 1.2145 1.0735
1.0735 0.9604 0.9604 0.8561 0.8561 0.8257 0.8257 0.7094 0.7094 0.3008
0.3308 0.5620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.73857173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23185793
PAW double counting = 18916.79782273 -18772.33078853
entropy T*S EENTRO = 0.05030820
eigenvalues EBANDS = -2133.30792842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46279738 eV
energy without entropy = -383.51310558 energy(sigma->0) = -383.47956678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1068143E-03 (-0.4415310E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478472 magnetization
Broyden mixing:
rms(total) = 0.43168E-03 rms(broyden)= 0.42907E-03
rms(prec ) = 0.50157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
8.1672 5.0547 2.6519 2.6519 1.7376 1.7376 0.9195 0.9195 0.9924 0.9924
1.1339 1.1339 0.8509 0.8509 1.0694 0.9006 0.9006 0.8746 0.7126 0.7126
0.3008 0.3308 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.76378462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23180958
PAW double counting = 18916.86976825 -18772.40273517
entropy T*S EENTRO = 0.05031125
eigenvalues EBANDS = -2133.28277594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46290419 eV
energy without entropy = -383.51321544 energy(sigma->0) = -383.47967461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1149061E-03 (-0.3733435E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478677 magnetization
Broyden mixing:
rms(total) = 0.55737E-03 rms(broyden)= 0.55704E-03
rms(prec ) = 0.62497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
8.3550 5.4257 2.9404 2.4305 2.1553 2.1553 0.9304 0.9304 1.0189 1.0189
1.1361 1.1361 1.1430 0.8614 0.8614 0.9329 0.9329 0.8908 0.8908 0.7116
0.7116 0.3008 0.3308 0.5620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.78235661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23152792
PAW double counting = 18916.58923983 -18772.12211249
entropy T*S EENTRO = 0.05029652
eigenvalues EBANDS = -2133.26411671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46301910 eV
energy without entropy = -383.51331562 energy(sigma->0) = -383.47978460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1270468E-03 (-0.7737181E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478868 magnetization
Broyden mixing:
rms(total) = 0.28808E-03 rms(broyden)= 0.28503E-03
rms(prec ) = 0.32769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
8.4558 5.5786 3.2403 2.6455 2.4648 1.6631 0.9304 0.9304 1.0594 1.0594
1.1637 1.1637 1.0958 1.0958 0.8634 0.8634 0.9096 0.9096 0.8798 0.8798
0.7105 0.7105 0.3008 0.3308 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.80659304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23164480
PAW double counting = 18916.44219724 -18771.97505981
entropy T*S EENTRO = 0.05035437
eigenvalues EBANDS = -2133.24019214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46314614 eV
energy without entropy = -383.51350052 energy(sigma->0) = -383.47993093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3743770E-04 (-0.1802668E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1478796 magnetization
Broyden mixing:
rms(total) = 0.22260E-03 rms(broyden)= 0.22215E-03
rms(prec ) = 0.25036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
8.5281 5.8584 3.3144 2.4902 2.4902 1.6186 1.6186 1.3047 1.3047 0.9312
0.9312 1.0896 1.0896 0.9948 0.9948 0.8602 0.8602 0.9905 0.8851 0.8851
0.3008 0.3308 0.7109 0.7109 0.7461 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.82010572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23172844
PAW double counting = 18916.36805174 -18771.90093688
entropy T*S EENTRO = 0.05034935
eigenvalues EBANDS = -2133.22677297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46318358 eV
energy without entropy = -383.51353293 energy(sigma->0) = -383.47996670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2247699E-04 (-0.7828533E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478733 magnetization
Broyden mixing:
rms(total) = 0.92899E-04 rms(broyden)= 0.92214E-04
rms(prec ) = 0.11079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
8.7348 6.1676 3.8971 2.4993 2.4993 1.7679 1.7679 1.1733 1.1733 0.9313
0.9313 1.2723 1.0489 1.0489 1.1295 1.1295 0.8592 0.8592 0.8781 0.8781
0.8147 0.8147 0.7113 0.7113 0.3008 0.3308 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.82488754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23179690
PAW double counting = 18916.48983217 -18772.02273880
entropy T*S EENTRO = 0.05033367
eigenvalues EBANDS = -2133.22204490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46320606 eV
energy without entropy = -383.51353972 energy(sigma->0) = -383.47998395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1918784E-04 (-0.6494899E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478669 magnetization
Broyden mixing:
rms(total) = 0.65687E-04 rms(broyden)= 0.65560E-04
rms(prec ) = 0.77532E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.7903 6.3543 3.9823 2.4741 2.4741 2.0888 1.3922 1.3922 1.3657 1.3657
0.9317 0.9317 1.0679 1.0679 1.0662 1.0662 0.8600 0.8600 0.3008 0.3308
0.8633 0.8633 0.7116 0.7116 0.9185 0.8062 0.8062 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.83133132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23182198
PAW double counting = 18916.50084097 -18772.03373359
entropy T*S EENTRO = 0.05033571
eigenvalues EBANDS = -2133.21566145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46322525 eV
energy without entropy = -383.51356096 energy(sigma->0) = -383.48000382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6564924E-05 (-0.2765369E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1478669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.59279685
-Hartree energ DENC = -20760.83119889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23174457
PAW double counting = 18916.49088980 -18772.02377180
entropy T*S EENTRO = 0.05033987
eigenvalues EBANDS = -2133.21573781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46323181 eV
energy without entropy = -383.51357168 energy(sigma->0) = -383.48001177
--------------------------------------------------------------------------------------------------------
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 -57.5852 2 -57.4253 3 -57.9653 4 -57.6583 5 -57.5700
6 -58.0290 7 -93.0686 8 -93.5221 9 -93.0531 10 -92.7941
11 -92.7672 12 -93.1917 13 -93.5831 14 -93.1305 15 -92.8159
16 -92.7788 17 -79.3703 18 -79.7126 19 -80.4289 20 -80.2456
21 -79.5268 22 -79.8157 23 -80.5105 24 -80.2986 25 -71.9742
26 -72.2128 27 -72.2504 28 -71.9282 29 -72.1433 30 -72.3216
31 -41.6979 32 -41.6046 33 -43.4097 34 -41.2202 35 -41.1771
36 -41.2791 37 -41.7615 38 -41.7985 39 -41.7329 40 -44.7507
41 -44.6872 42 -39.7516 43 -39.7246 44 -39.7146 45 -39.7604
46 -39.7169 47 -39.7961 48 -42.9096 49 -42.9248 50 -42.9138
51 -42.9835 52 -41.7741 53 -41.6845 54 -43.5624 55 -41.3904
56 -41.3422 57 -41.5021 58 -41.8236 59 -41.8536 60 -41.8042
61 -44.8327 62 -44.7388 63 -39.9143 64 -39.8416 65 -39.8342
66 -39.8261 67 -39.7258 68 -39.7873 69 -42.9036 70 -42.9089
71 -43.0284 72 -43.0434
E-fermi : -5.1732 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -25.0045 2.00000
3 -24.5185 2.00000
4 -24.4486 2.00000
5 -24.1716 2.00000
6 -24.0632 2.00000
7 -23.6613 2.00000
8 -23.5306 2.00000
9 -20.5127 2.00000
10 -20.5081 2.00000
11 -20.3241 2.00000
12 -20.3188 2.00000
13 -19.5405 2.00000
14 -19.5342 2.00000
15 -17.3045 2.00000
16 -17.2264 2.00000
17 -16.8181 2.00000
18 -16.6984 2.00000
19 -16.4162 2.00000
20 -16.2744 2.00000
21 -13.7199 2.00000
22 -13.5910 2.00000
23 -13.3750 2.00000
24 -13.2271 2.00000
25 -12.8029 2.00000
26 -12.7543 2.00000
27 -12.5692 2.00000
28 -12.5092 2.00000
29 -12.2690 2.00000
30 -12.1351 2.00000
31 -11.7090 2.00000
32 -11.6272 2.00000
33 -11.4345 2.00000
34 -11.3691 2.00000
35 -11.3099 2.00000
36 -11.3046 2.00000
37 -10.5632 2.00000
38 -10.5121 2.00000
39 -10.2502 2.00000
40 -10.1726 2.00000
41 -10.0207 2.00000
42 -9.9217 2.00000
43 -9.8601 2.00000
44 -9.7816 2.00000
45 -9.6616 2.00000
46 -9.6394 2.00000
47 -9.5522 2.00000
48 -9.5195 2.00000
49 -9.4465 2.00000
50 -9.3893 2.00000
51 -9.2810 2.00000
52 -9.1970 2.00000
53 -9.1642 2.00000
54 -9.1001 2.00000
55 -9.0764 2.00000
56 -8.9385 2.00000
57 -8.8119 2.00000
58 -8.7121 2.00000
59 -8.6399 2.00000
60 -8.6345 2.00000
61 -8.4735 2.00000
62 -8.4411 2.00000
63 -8.2239 2.00000
64 -8.1784 2.00000
65 -8.1070 2.00000
66 -8.0694 2.00000
67 -7.9255 2.00000
68 -7.9228 2.00000
69 -7.8683 2.00000
70 -7.7893 2.00000
71 -7.5274 2.00000
72 -7.4636 2.00000
73 -7.4355 2.00000
74 -7.3501 2.00000
75 -7.1955 2.00000
76 -7.1107 2.00000
77 -7.0627 2.00000
78 -7.0413 2.00000
79 -6.8826 2.00000
80 -6.8525 2.00000
81 -6.7762 2.00000
82 -6.7295 2.00000
83 -6.7144 2.00000
84 -6.5654 2.00000
85 -6.0993 2.00000
86 -6.0495 2.00000
87 -5.9512 2.00000
88 -5.8899 2.00000
89 -5.3842 2.05987
90 -5.3831 2.05904
91 -5.3331 1.97981
92 -5.3081 1.90128
93 -0.8341 -0.00000
94 -0.7637 -0.00000
95 -0.3710 -0.00000
96 -0.3112 -0.00000
97 -0.1959 -0.00000
98 -0.1082 -0.00000
99 -0.0486 -0.00000
100 -0.0152 -0.00000
101 0.1492 -0.00000
102 0.2524 0.00000
103 0.2871 0.00000
104 0.3413 0.00000
105 0.3840 0.00000
106 0.4090 0.00000
107 0.5250 0.00000
108 0.5372 0.00000
109 0.5614 0.00000
110 0.6122 0.00000
111 0.6546 0.00000
112 0.6676 0.00000
113 0.6763 0.00000
114 0.7043 0.00000
115 0.7501 0.00000
116 0.7768 0.00000
117 0.8063 0.00000
118 0.8209 0.00000
119 0.8395 0.00000
120 0.8557 0.00000
121 0.9117 0.00000
122 0.9222 0.00000
123 0.9352 0.00000
124 1.0503 0.00000
125 1.0632 0.00000
126 1.0821 0.00000
127 1.0971 0.00000
128 1.1172 0.00000
129 1.1619 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.103 0.204 -0.038 0.015 0.032 -0.006
-3.069 1.327 -0.078 -0.160 0.036 -0.008 -0.018 0.004
0.103 -0.078 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -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 5001.16389 3982.00410 5420.41199 646.00754 -455.69205 1355.03145
Hartree 6977.57197 6117.20163 7666.05769 546.05129 -383.47413 1303.41966
E(xc) -723.81415 -724.12252 -723.90580 0.27628 -0.29749 -0.05771
Local -13970.32302-12088.36101-15053.63243 -1184.25658 817.41828 -2660.23440
n-local -65.33696 -62.98246 -64.73081 -0.03228 -0.28213 -1.21094
augment 10.95363 10.20345 10.07664 -0.35940 1.46747 -0.05864
Kinetic 2746.15250 2742.16502 2721.86988 -7.46354 20.84147 3.50839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8694003 -11.1290443 -11.0900965 0.2233149 -0.0185980 0.3978100
in kB -1.9349674 -1.9811892 -1.9742557 0.0397544 -0.0033108 0.0708180
external PRESSURE = -1.9634708 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.308E+02 -.107E+03 -.966E+02 0.294E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 0.134E-03 -.383E-04 0.125E-03
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.276E+02 -.310E+00 -.301E+01 -.272E+00 0.183E-03 0.532E-05 0.905E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.241E+00 0.850E-04 0.335E-04 0.291E-04
-.129E+03 -.300E+02 -.105E+03 0.127E+03 0.301E+02 0.102E+03 0.266E+01 -.194E+00 0.257E+01 -.606E-04 0.686E-04 -.595E-04
0.710E+02 -.603E+02 -.940E+02 -.682E+02 0.596E+02 0.927E+02 -.273E+01 0.727E+00 0.139E+01 -.266E-03 0.120E-03 -.103E-03
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.621E+02 -.221E+01 0.167E+01 0.124E+01 -.606E-04 -.896E-04 0.720E-04
0.833E+02 0.550E+02 -.950E+00 -.855E+02 -.568E+02 -.621E+00 0.215E+01 0.180E+01 0.158E+01 0.206E-03 -.313E-04 0.119E-03
0.116E+03 0.230E+02 -.220E+02 -.116E+03 -.259E+02 0.236E+02 0.145E+00 0.288E+01 -.162E+01 0.856E-04 -.192E-04 0.625E-04
-.239E+02 -.159E+03 0.267E+02 0.256E+02 0.162E+03 -.279E+02 -.164E+01 -.242E+01 0.119E+01 0.168E-03 -.217E-03 0.232E-03
-.461E+02 0.957E+02 0.765E+02 0.477E+02 -.966E+02 -.774E+02 -.162E+01 0.969E+00 0.896E+00 -.294E-03 0.101E-03 0.876E-04
0.169E+02 0.163E+03 -.760E+02 -.171E+02 -.165E+03 0.774E+02 0.184E+00 0.216E+01 -.139E+01 -.207E-03 0.354E-03 0.200E-03
-.350E+02 -.507E+02 -.473E+02 0.333E+02 0.534E+02 0.477E+02 0.174E+01 -.275E+01 -.375E+00 -.795E-04 0.820E-04 -.157E-03
-.419E+02 -.892E+02 -.564E+02 0.398E+02 0.887E+02 0.590E+02 0.210E+01 0.418E+00 -.261E+01 -.826E-04 -.658E-04 -.120E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.196E+01 0.223E+01 0.148E+01 -.596E-04 -.767E-04 -.514E-03
0.533E+02 0.101E+03 0.886E+02 -.551E+02 -.102E+03 -.902E+02 0.180E+01 0.337E+00 0.157E+01 0.611E-04 -.954E-04 -.932E-04
0.745E+02 0.111E+03 -.101E+03 -.759E+02 -.112E+03 0.103E+03 0.140E+01 0.188E+00 -.198E+01 -.824E-03 -.189E-03 -.141E-02
-.867E+02 -.656E+02 0.261E+03 0.123E+03 0.631E+02 -.271E+03 -.361E+02 0.248E+01 0.104E+02 0.243E-03 -.940E-04 0.475E-04
0.749E+02 -.557E+02 -.104E+03 -.819E+02 0.529E+02 0.121E+03 0.694E+01 0.286E+01 -.177E+02 0.459E-03 -.166E-03 0.381E-03
0.638E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.337E+02 0.876E+01 -.170E+01 0.139E-03 -.958E-04 -.577E-04
0.233E+03 -.228E+03 -.516E+02 -.217E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.945E-04 -.657E-04 0.164E-03
-.350E+02 0.217E+02 0.293E+03 0.200E+02 -.505E+02 -.312E+03 0.150E+02 0.288E+02 0.186E+02 -.120E-03 -.134E-05 -.185E-03
-.207E+03 0.456E+02 -.841E+02 0.212E+03 -.438E+02 0.988E+02 -.531E+01 -.173E+01 -.148E+02 -.452E-06 0.275E-03 -.627E-03
-.853E+02 -.119E+03 0.250E+03 0.745E+02 0.868E+02 -.256E+03 0.108E+02 0.327E+02 0.559E+01 -.709E-04 -.110E-03 -.134E-03
-.309E+03 -.171E+03 -.279E+02 0.335E+03 0.158E+03 0.461E+01 -.264E+02 0.140E+02 0.233E+02 -.154E-03 -.955E-04 0.469E-04
-.578E+01 0.497E+02 -.578E+01 0.567E+01 -.513E+02 0.613E+01 0.127E+00 0.166E+01 -.356E+00 -.831E-04 0.353E-04 0.338E-03
0.970E+02 0.411E+02 -.203E+03 -.959E+02 -.563E+02 0.206E+03 -.114E+01 0.152E+02 -.309E+01 0.634E-05 -.919E-04 -.101E-03
0.148E+02 -.120E+03 0.695E+02 -.284E+02 0.120E+03 -.741E+02 0.134E+02 -.219E+00 0.447E+01 -.502E-03 -.139E-03 -.333E-04
-.397E+02 0.129E+03 -.213E+00 0.386E+02 -.130E+03 0.668E+00 0.110E+01 0.667E+00 -.450E+00 -.127E-03 -.143E-03 -.106E-02
-.678E+02 0.788E+02 -.211E+03 0.545E+02 -.841E+02 0.217E+03 0.133E+02 0.529E+01 -.604E+01 0.281E-03 0.178E-03 -.796E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.118E+01 0.592E+01 0.162E-04 0.514E-04 0.179E-04
0.438E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.287E-04 -.969E-06 0.450E-04
0.905E+01 -.737E+02 -.428E+02 -.792E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.288E-04 -.151E-04 0.385E-04
0.454E+02 -.461E+02 0.774E+02 -.515E+02 0.494E+02 -.813E+02 0.615E+01 -.333E+01 0.394E+01 0.460E-04 -.197E-04 -.363E-05
0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 0.511E-04 0.746E-05 0.292E-04
-.364E+02 0.598E+02 0.339E+02 0.410E+02 -.617E+02 -.359E+02 -.466E+01 0.189E+01 0.197E+01 0.406E-04 0.157E-06 0.245E-04
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.400E-04 -.931E-05 0.260E-05
0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.670E-05 0.654E-05 -.132E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.950E-05 0.723E-05 0.349E-04
0.279E+01 0.677E+02 0.277E+02 0.465E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.313E-04 -.442E-05 -.707E-05
0.641E+02 -.601E+02 0.933E+02 -.686E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.185E-04 -.106E-04 -.257E-04
0.113E+03 0.318E+00 -.450E+02 -.120E+03 -.219E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 -.146E-05 -.759E-05 0.395E-04
-.122E+02 -.343E+02 0.487E+02 0.133E+02 0.352E+02 -.515E+02 -.102E+01 -.863E+00 0.286E+01 0.259E-04 -.442E-04 0.624E-04
0.826E+01 -.627E+02 -.271E+02 -.832E+01 0.651E+02 0.289E+02 0.606E-01 -.244E+01 -.189E+01 0.234E-04 -.928E-04 0.283E-04
-.122E+02 0.414E+02 -.853E+01 0.137E+02 -.435E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.114E-03 0.381E-04 -.289E-04
-.623E+01 0.228E+02 0.568E+02 0.634E+01 -.235E+02 -.598E+02 -.117E+00 0.727E+00 0.299E+01 -.539E-04 0.236E-04 0.724E-04
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.399E+00 0.194E+01 0.205E+01 0.124E+01 0.388E-04 0.911E-04 0.485E-04
-.164E+02 0.440E+02 -.318E+02 0.188E+02 -.455E+02 0.331E+02 -.247E+01 0.146E+01 -.124E+01 -.108E-03 0.910E-04 -.503E-04
0.862E+02 -.191E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.231E-03 -.722E-04 0.221E-04
-.184E+02 -.431E+02 -.787E+02 0.218E+02 0.473E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 -.115E-03 -.130E-03 -.187E-03
-.397E+02 -.385E+02 0.703E+02 0.445E+02 0.407E+02 -.753E+02 -.478E+01 -.215E+01 0.494E+01 -.123E-03 -.404E-04 0.519E-04
0.226E+01 -.542E+02 -.592E+02 -.116E+01 0.574E+02 0.655E+02 -.116E+01 -.320E+01 -.635E+01 -.963E-04 -.642E-04 -.807E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.552E+00 -.102E+00 -.523E+01 -.214E-04 0.365E-04 0.950E-05
-.940E+02 0.161E+02 -.784E+01 0.989E+02 -.179E+02 0.700E+01 -.489E+01 0.182E+01 0.844E+00 -.419E-05 0.726E-05 -.252E-04
-.367E+02 -.630E+02 0.747E+02 0.397E+02 0.699E+02 -.776E+02 -.298E+01 -.689E+01 0.288E+01 -.136E-04 -.143E-05 -.290E-04
0.134E+02 -.449E+01 -.820E+02 -.134E+02 0.350E+01 0.873E+02 0.240E-01 0.100E+01 -.528E+01 -.758E-04 0.641E-04 -.499E-05
0.384E+02 0.244E+02 0.350E+01 -.415E+02 -.281E+02 -.579E+01 0.326E+01 0.366E+01 0.235E+01 -.997E-04 0.111E-04 -.487E-04
0.391E+02 -.667E+02 -.110E+02 -.412E+02 0.715E+02 0.102E+02 0.212E+01 -.482E+01 0.766E+00 -.624E-04 0.144E-04 -.814E-05
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.162E-04 -.130E-04 0.921E-05
0.397E+01 -.356E+02 -.736E+02 -.374E+01 0.362E+02 0.789E+02 -.232E+00 -.559E+00 -.533E+01 -.170E-04 -.109E-04 0.590E-04
0.618E+02 -.152E+02 -.441E+00 -.665E+02 0.129E+02 -.664E+00 0.474E+01 0.232E+01 0.111E+01 -.423E-04 -.308E-04 0.950E-05
-.359E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.919E+02 -.206E+01 -.627E+01 0.505E+01 -.982E-05 -.156E-04 -.387E-04
-.374E+02 -.903E+02 -.710E+02 0.377E+02 0.964E+02 0.767E+02 -.332E+00 -.605E+01 -.568E+01 -.170E-04 0.103E-04 0.496E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.159E+00 0.298E+01 0.605E-05 -.148E-04 -.329E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.844E+00 -.171E+01 0.831E-04 -.507E-05 -.146E-03
0.369E+02 0.444E+02 -.471E-02 -.396E+02 -.458E+02 0.983E+00 0.262E+01 0.134E+01 -.984E+00 -.375E-04 -.685E-05 -.547E-04
0.650E+01 0.178E+01 0.527E+02 -.704E+01 0.958E-02 -.552E+02 0.538E+00 -.179E+01 0.249E+01 -.236E-04 -.115E-04 0.817E-05
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.231E+01 -.201E+01 -.191E+00 -.222E-03 0.773E-04 -.156E-03
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.391E+00 -.135E-03 -.131E-03 -.165E-03
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.570E+02 -.133E+01 -.686E+01 -.167E+01 0.112E-03 0.627E-03 0.867E-04
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.415E+01 -.147E+01 0.508E-03 -.350E-03 0.449E-04
-.705E+02 0.118E+02 0.648E+02 0.757E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.853E-04 -.153E-04 0.977E-04
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 -.409E-04 0.106E-03 -.943E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.587E+02 -.316E+02 0.000E+00 -.128E-12 -.107E-12 -.396E+02 0.587E+02 0.316E+02 -.104E-02 -.419E-03 -.366E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30752 10.55495 4.77303 -0.003706 0.003270 0.001245
7.86649 7.95168 4.04012 -0.006087 0.008962 -0.002581
3.96054 9.13090 3.29177 -0.003476 0.003642 0.003689
19.49838 12.76114 7.41756 0.003299 -0.010275 -0.008441
16.60061 11.60721 7.43394 0.055684 -0.026302 0.086887
18.00011 15.50288 7.41526 0.003804 0.013401 -0.004077
7.92575 9.81565 4.14527 -0.011846 -0.002809 0.004657
4.90634 10.72545 3.55849 0.001629 0.003685 -0.008565
10.66905 10.79919 5.28627 -0.002492 0.020368 0.005254
13.34489 9.51056 5.29831 -0.053852 0.004326 -0.032871
11.09986 8.45732 7.15279 -0.002827 -0.001274 0.008400
18.31361 11.48431 6.69853 0.025251 -0.004322 0.028418
19.42734 14.49385 6.74453 0.023277 0.011384 0.008702
19.22298 8.43199 6.64423 -0.001646 -0.013396 0.008565
17.27619 6.40416 5.58834 -0.005286 -0.007680 0.005935
17.12330 7.32223 8.51386 -0.004176 0.004316 -0.001489
8.30447 10.47993 2.67918 -0.016868 -0.019341 -0.007292
9.12407 10.22099 5.21056 0.008408 0.002489 -0.005293
5.64144 11.24131 2.14393 -0.001201 0.004549 -0.006237
3.84598 11.94882 3.96091 -0.000247 -0.016654 0.010547
18.24564 11.64989 5.05383 -0.026662 -0.007816 -0.008869
18.90417 9.98913 7.06259 0.003917 0.028523 0.003757
19.29773 14.27922 5.08777 0.012281 -0.006919 -0.004990
20.85675 15.32100 6.97968 -0.022244 -0.001867 -0.003105
11.71143 9.54105 5.91080 0.014930 0.005484 -0.003062
10.22647 9.21400 8.43388 0.001795 -0.002052 0.000254
14.00405 11.10525 5.39110 -0.116301 -0.056889 -0.068282
17.86289 7.38805 6.91595 0.003608 0.007947 0.004136
18.17909 7.69723 9.81778 0.002171 0.004264 0.006675
18.32773 5.15023 5.02943 -0.000660 -0.007446 0.001061
5.95896 9.98310 5.65064 0.003427 0.000687 -0.009746
6.54193 11.57173 5.13607 0.005837 -0.000059 -0.006290
7.53699 10.87965 2.21806 0.004901 0.000433 -0.004589
7.71182 7.49301 5.02845 -0.000216 -0.005379 -0.007848
8.81827 7.57225 3.63816 -0.001302 -0.009229 0.004767
7.06321 7.60976 3.36943 0.003358 0.001656 0.006157
3.16487 9.25412 2.54104 0.000062 0.004659 -0.001453
3.49455 8.77559 4.22433 -0.002787 0.001078 0.002995
4.63277 8.33493 2.93737 0.000039 -0.002331 -0.000016
5.08712 11.70355 1.49531 0.000274 -0.001791 0.006457
2.99467 11.70126 4.35254 0.005217 -0.002563 0.000533
11.16101 11.19897 3.93725 -0.003403 -0.001437 0.015542
10.63511 11.97692 6.20263 0.001119 -0.011517 -0.009413
14.06519 8.46198 6.08755 0.004178 0.009110 -0.003837
13.40789 9.16405 3.84603 0.001712 -0.004076 0.011981
10.15530 7.47393 6.54891 0.003412 0.003268 -0.001456
12.28388 7.77264 7.74255 0.002576 -0.002175 -0.004784
9.27777 9.54319 8.26988 -0.000576 0.000685 0.000494
10.70719 9.82129 9.09438 -0.011888 -0.003527 -0.008527
14.68980 11.40353 4.70018 0.005270 0.005843 0.013068
14.17855 11.54772 6.29054 -0.056726 0.012714 -0.068266
19.37419 12.79194 8.51369 0.003894 -0.000090 0.000400
20.52021 12.38463 7.23065 -0.002081 0.011178 0.000449
18.61462 12.49714 4.72680 0.005341 0.011906 -0.007024
16.60603 11.40770 8.51615 0.010912 0.017112 0.009706
15.93819 10.86829 6.95730 0.123271 -0.001449 0.052507
16.16798 12.60668 7.27169 0.008067 0.014039 0.006483
17.97773 16.51166 6.97468 -0.000882 -0.001918 -0.001709
18.06205 15.61337 8.50922 -0.000906 0.001236 0.004315
17.03826 15.01953 7.18725 -0.004719 0.003263 0.000785
19.53929 15.02671 4.51847 0.003094 0.003807 -0.006134
20.86662 16.02200 7.64893 0.000982 0.000009 -0.002223
19.56936 8.33066 5.19326 0.001507 0.003605 -0.002094
20.39829 8.02426 7.46599 0.007128 0.001758 0.005549
16.02311 5.76343 6.08171 0.006141 0.006143 -0.006088
17.03152 7.26114 4.39469 -0.002251 0.001772 -0.004421
16.00762 8.31004 8.60623 -0.003591 -0.002809 0.005833
16.60661 5.93420 8.68913 0.002895 -0.010888 -0.000567
18.37668 8.66905 10.04223 -0.000344 -0.002453 -0.004005
18.98951 7.11505 10.01413 0.006120 0.000579 0.004650
19.06633 5.37121 4.36573 -0.000805 0.002390 -0.007681
18.61442 4.39466 5.64820 -0.008737 0.003189 -0.007528
-----------------------------------------------------------------------------------
total drift: -0.013095 -0.007967 0.016737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4632318108 eV
energy without entropy= -383.5135716844 energy(sigma->0) = -383.48001177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
5 0.673 1.506 0.017 2.196
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 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.963 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 709.707
User time (sec): 631.832
System time (sec): 77.875
Elapsed time (sec): 710.400
Maximum memory used (kb): 1304848.
Average memory used (kb): N/A
Minor page faults: 392568
Major page faults: 0
Voluntary context switches: 12384