iterations/neb0_image04_iter16_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:35:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 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 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 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 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 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 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 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 0.372- 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 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 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 1.72
27 0.466 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 0.106 0.463 0.169- 3 1.10
38 0.117 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 0.263- 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 0.410 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 0.314- 27 1.02
51 0.472 0.577 0.419- 27 1.02
52 0.646 0.640 0.567- 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 0.571 0.568- 5 1.10
56 0.532 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 0.415 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 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210280870 0.527769990 0.318229730
0.262248080 0.397605460 0.269412820
0.132049060 0.456545450 0.219532980
0.649956930 0.638086580 0.494409480
0.553660720 0.580486160 0.496237150
0.599973390 0.775194230 0.494276210
0.264197180 0.490769930 0.276453290
0.163600660 0.536251200 0.237236770
0.355662370 0.540015370 0.352521870
0.444635510 0.475351760 0.352987590
0.370034680 0.422862520 0.476953530
0.610553350 0.574277580 0.446642420
0.647561260 0.724718400 0.449564410
0.640740030 0.421599270 0.442953770
0.575843580 0.320198620 0.372490310
0.570711020 0.366111700 0.567514570
0.276774120 0.523785210 0.178593940
0.304188870 0.511064620 0.347350500
0.188095340 0.562083430 0.142953010
0.128256130 0.597331660 0.264238260
0.608001810 0.582547970 0.336916550
0.630183860 0.499512010 0.470831120
0.643314010 0.713935650 0.339088640
0.695140270 0.766106220 0.465225930
0.390366060 0.477078180 0.394177570
0.340901380 0.460658320 0.562313500
0.466305900 0.555202440 0.358638330
0.595388800 0.369453630 0.461057880
0.605941010 0.384865170 0.654502110
0.610868290 0.257514200 0.335184630
0.198679630 0.499144340 0.376694810
0.218140650 0.578594860 0.342399260
0.251280630 0.543991460 0.147854400
0.257091990 0.374589350 0.335222830
0.293961380 0.378540250 0.242671260
0.235478770 0.380492290 0.224730800
0.105537990 0.462741970 0.169460880
0.116508760 0.438793910 0.281715370
0.154450540 0.416733540 0.195903590
0.169589190 0.585186030 0.099773170
0.099862650 0.585003710 0.290273650
0.372061870 0.559952480 0.262685520
0.354547000 0.598812920 0.413547320
0.468875840 0.423222960 0.405784450
0.446956260 0.458070030 0.256402320
0.338568800 0.373714090 0.436636750
0.409519190 0.388604200 0.516176430
0.309288670 0.477149140 0.551380330
0.356894680 0.491059020 0.606308200
0.489642100 0.570081420 0.313524620
0.472176840 0.577407250 0.418501120
0.645794540 0.639597370 0.567483510
0.684008400 0.619333820 0.481971900
0.620434220 0.624844830 0.315045710
0.553599000 0.570529200 0.568279340
0.531946040 0.543240870 0.464365320
0.539013550 0.630278050 0.484888310
0.599213760 0.825618730 0.464875090
0.602023410 0.780698470 0.567230180
0.567899130 0.751034250 0.479101200
0.651283810 0.751349350 0.301115920
0.695521780 0.801127880 0.509858560
0.652276820 0.416576720 0.346180160
0.679941450 0.401241100 0.497741540
0.534075790 0.288217900 0.405338230
0.567666280 0.363063220 0.292901070
0.533519780 0.415483780 0.573773430
0.553542250 0.296647010 0.579204130
0.612519460 0.433471000 0.669384300
0.632971530 0.355779710 0.667600540
0.635481230 0.268579630 0.290917340
0.620397650 0.219721910 0.376416390
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)
0.21028087 0.52776999 0.31822973
0.26224808 0.39760546 0.26941282
0.13204906 0.45654545 0.21953298
0.64995693 0.63808658 0.49440948
0.55366072 0.58048616 0.49623715
0.59997339 0.77519423 0.49427621
0.26419718 0.49076993 0.27645329
0.16360066 0.53625120 0.23723677
0.35566237 0.54001537 0.35252187
0.44463551 0.47535176 0.35298759
0.37003468 0.42286252 0.47695353
0.61055335 0.57427758 0.44664242
0.64756126 0.72471840 0.44956441
0.64074003 0.42159927 0.44295377
0.57584358 0.32019862 0.37249031
0.57071102 0.36611170 0.56751457
0.27677412 0.52378521 0.17859394
0.30418887 0.51106462 0.34735050
0.18809534 0.56208343 0.14295301
0.12825613 0.59733166 0.26423826
0.60800181 0.58254797 0.33691655
0.63018386 0.49951201 0.47083112
0.64331401 0.71393565 0.33908864
0.69514027 0.76610622 0.46522593
0.39036606 0.47707818 0.39417757
0.34090138 0.46065832 0.56231350
0.46630590 0.55520244 0.35863833
0.59538880 0.36945363 0.46105788
0.60594101 0.38486517 0.65450211
0.61086829 0.25751420 0.33518463
0.19867963 0.49914434 0.37669481
0.21814065 0.57859486 0.34239926
0.25128063 0.54399146 0.14785440
0.25709199 0.37458935 0.33522283
0.29396138 0.37854025 0.24267126
0.23547877 0.38049229 0.22473080
0.10553799 0.46274197 0.16946088
0.11650876 0.43879391 0.28171537
0.15445054 0.41673354 0.19590359
0.16958919 0.58518603 0.09977317
0.09986265 0.58500371 0.29027365
0.37206187 0.55995248 0.26268552
0.35454700 0.59881292 0.41354732
0.46887584 0.42322296 0.40578445
0.44695626 0.45807003 0.25640232
0.33856880 0.37371409 0.43663675
0.40951919 0.38860420 0.51617643
0.30928867 0.47714914 0.55138033
0.35689468 0.49105902 0.60630820
0.48964210 0.57008142 0.31352462
0.47217684 0.57740725 0.41850112
0.64579454 0.63959737 0.56748351
0.68400840 0.61933382 0.48197190
0.62043422 0.62484483 0.31504571
0.55359900 0.57052920 0.56827934
0.53194604 0.54324087 0.46436532
0.53901355 0.63027805 0.48488831
0.59921376 0.82561873 0.46487509
0.60202341 0.78069847 0.56723018
0.56789913 0.75103425 0.47910120
0.65128381 0.75134935 0.30111592
0.69552178 0.80112788 0.50985856
0.65227682 0.41657672 0.34618016
0.67994145 0.40124110 0.49774154
0.53407579 0.28821790 0.40533823
0.56766628 0.36306322 0.29290107
0.53351978 0.41548378 0.57377343
0.55354225 0.29664701 0.57920413
0.61251946 0.43347100 0.66938430
0.63297153 0.35577971 0.66760054
0.63548123 0.26857963 0.29091734
0.62039765 0.21972191 0.37641639
position of ions in cartesian coordinates (Angst):
6.30842610 10.55539980 4.77344595
7.86744240 7.95210920 4.04119230
3.96147180 9.13090900 3.29299470
19.49870790 12.76173160 7.41614220
16.60982160 11.60972320 7.44355725
17.99920170 15.50388460 7.41414315
7.92591540 9.81539860 4.14679935
4.90801980 10.72502400 3.55855155
10.66987110 10.80030740 5.28782805
13.33906530 9.50703520 5.29481385
11.10104040 8.45725040 7.15430295
18.31660050 11.48555160 6.69963630
19.42683780 14.49436800 6.74346615
19.22220090 8.43198540 6.64430655
17.27530740 6.40397240 5.58735465
17.12133060 7.32223400 8.51271855
8.30322360 10.47570420 2.67890910
9.12566610 10.22129240 5.21025750
5.64286020 11.24166860 2.14429515
3.84768390 11.94663320 3.96357390
18.24005430 11.65095940 5.05374825
18.90551580 9.99024020 7.06246680
19.29942030 14.27871300 5.08632960
20.85420810 15.32212440 6.97838895
11.71098180 9.54156360 5.91266355
10.22704140 9.21316640 8.43470250
13.98917700 11.10404880 5.37957495
17.86166400 7.38907260 6.91586820
18.17823030 7.69730340 9.81753165
18.32604870 5.15028400 5.02776945
5.96038890 9.98288680 5.65042215
6.54421950 11.57189720 5.13598890
7.53841890 10.87982920 2.21781600
7.71275970 7.49178700 5.02834245
8.81884140 7.57080500 3.64006890
7.06436310 7.60984580 3.37096200
3.16613970 9.25483940 2.54191320
3.49526280 8.77587820 4.22573055
4.63351620 8.33467080 2.93855385
5.08767570 11.70372060 1.49659755
2.99587950 11.70007420 4.35410475
11.16185610 11.19904960 3.94028280
10.63641000 11.97625840 6.20320980
14.06627520 8.46445920 6.08676675
13.40868780 9.16140060 3.84603480
10.15706400 7.47428180 6.54955125
12.28557570 7.77208400 7.74264645
9.27866010 9.54298280 8.27070495
10.70684040 9.82118040 9.09462300
14.68926300 11.40162840 4.70286930
14.16530520 11.54814500 6.27751680
19.37383620 12.79194740 8.51225265
20.52025200 12.38667640 7.22957850
18.61302660 12.49689660 4.72568565
16.60797000 11.41058400 8.52419010
15.95838120 10.86481740 6.96547980
16.17040650 12.60556100 7.27332465
17.97641280 16.51237460 6.97312635
18.06070230 15.61396940 8.50845270
17.03697390 15.02068500 7.18651800
19.53851430 15.02698700 4.51673880
20.86565340 16.02255760 7.64787840
19.56830460 8.33153440 5.19270240
20.39824350 8.02482200 7.46612310
16.02227370 5.76435800 6.08007345
17.02998840 7.26126440 4.39351605
16.00559340 8.30967560 8.60660145
16.60626750 5.93294020 8.68806195
18.37558380 8.66942000 10.04076450
18.98914590 7.11559420 10.01400810
19.06443690 5.37159260 4.36376010
18.61192950 4.39443820 5.64624585
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2385
Maximum index for augmentation-charges 1430 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449717E+04 (-0.4420216E+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 = 14405.66262619
-Hartree energ DENC = -19923.23286900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96045837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01007297
eigenvalues EBANDS = -1102.53350789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.71673282 eV
energy without entropy = 1449.70665985 energy(sigma->0) = 1449.71337516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224315E+04 (-0.1149638E+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 = 14405.66262619
-Hartree energ DENC = -19923.23286900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96045837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05527132
eigenvalues EBANDS = -2326.89399498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.40144408 eV
energy without entropy = 225.34617277 energy(sigma->0) = 225.38302031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877815E+03 (-0.5844621E+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 = 14405.66262619
-Hartree energ DENC = -19923.23286900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96045837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02187555
eigenvalues EBANDS = -2914.64208062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.38003733 eV
energy without entropy = -362.40191287 energy(sigma->0) = -362.38732918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7094309E+02 (-0.7068237E+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 = 14405.66262619
-Hartree energ DENC = -19923.23286900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96045837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927964
eigenvalues EBANDS = -2985.60257883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32313145 eV
energy without entropy = -433.36241109 energy(sigma->0) = -433.33622466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587759E+01 (-0.1585321E+01)
number of electron 184.0000091 magnetization
augmentation part 8.2852677 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -19923.23286900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96045837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954346
eigenvalues EBANDS = -2987.19060185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91089065 eV
energy without entropy = -434.95043410 energy(sigma->0) = -434.92407180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588947E+02 (-0.1476470E+02)
number of electron 184.0000075 magnetization
augmentation part 6.3925803 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20351.69459102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24299739
PAW double counting = 10125.27388651 -9979.78293925
entropy T*S EENTRO = 0.04956549
eigenvalues EBANDS = -2533.01466918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02141826 eV
energy without entropy = -389.07098376 energy(sigma->0) = -389.03794010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452291E+01 (-0.1346981E+01)
number of electron 184.0000073 magnetization
augmentation part 6.1005272 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20494.71666800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44246146
PAW double counting = 15025.58515677 -14880.81733283
entropy T*S EENTRO = 0.02914180
eigenvalues EBANDS = -2393.99621861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56912763 eV
energy without entropy = -385.59826943 energy(sigma->0) = -385.57884156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463642E+01 (-0.2141643E+00)
number of electron 184.0000074 magnetization
augmentation part 6.1960226 magnetization
Broyden mixing:
rms(total) = 0.43361E+00 rms(broyden)= 0.43354E+00
rms(prec ) = 0.45288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2737 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20568.06606110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41317312
PAW double counting = 17241.71513005 -17097.15845504
entropy T*S EENTRO = 0.04019802
eigenvalues EBANDS = -2322.95380204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10548521 eV
energy without entropy = -384.14568322 energy(sigma->0) = -384.11888454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5404424E+00 (-0.1552296E+00)
number of electron 184.0000073 magnetization
augmentation part 6.1687223 magnetization
Broyden mixing:
rms(total) = 0.13543E+00 rms(broyden)= 0.13528E+00
rms(prec ) = 0.15431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.2834 1.1123 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20650.93481620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59904158
PAW double counting = 18933.86903003 -18789.61944605
entropy T*S EENTRO = 0.02557608
eigenvalues EBANDS = -2243.40876004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56504281 eV
energy without entropy = -383.59061888 energy(sigma->0) = -383.57356816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6472729E-01 (-0.3498705E-01)
number of electron 184.0000074 magnetization
augmentation part 6.1608721 magnetization
Broyden mixing:
rms(total) = 0.10723E+00 rms(broyden)= 0.10702E+00
rms(prec ) = 0.12422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.3138 1.0838 1.0380 0.7610 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20667.60106655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01530370
PAW double counting = 18987.57947803 -18843.29902110
entropy T*S EENTRO = 0.03606171
eigenvalues EBANDS = -2227.13540310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50031551 eV
energy without entropy = -383.53637722 energy(sigma->0) = -383.51233608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2673984E-01 (-0.2633426E-01)
number of electron 184.0000073 magnetization
augmentation part 6.1562874 magnetization
Broyden mixing:
rms(total) = 0.10096E+00 rms(broyden)= 0.10074E+00
rms(prec ) = 0.11869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.2646 1.0999 1.0999 1.2972 0.9257 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20676.55075120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22809620
PAW double counting = 19020.41422054 -18876.11301044
entropy T*S EENTRO = 0.04415951
eigenvalues EBANDS = -2218.40062207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47357568 eV
energy without entropy = -383.51773519 energy(sigma->0) = -383.48829552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1561552E-01 (-0.3005903E-01)
number of electron 184.0000073 magnetization
augmentation part 6.1595966 magnetization
Broyden mixing:
rms(total) = 0.93205E-01 rms(broyden)= 0.92936E-01
rms(prec ) = 0.10638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.1320 1.7829 1.0612 1.0612 0.7314 0.7314 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20691.26965472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45145746
PAW double counting = 19008.66778881 -18864.31108173
entropy T*S EENTRO = 0.04174107
eigenvalues EBANDS = -2203.94254284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45796016 eV
energy without entropy = -383.49970123 energy(sigma->0) = -383.47187385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2201385E-01 (-0.1356477E-01)
number of electron 184.0000074 magnetization
augmentation part 6.1553481 magnetization
Broyden mixing:
rms(total) = 0.66767E-01 rms(broyden)= 0.66518E-01
rms(prec ) = 0.79614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
2.1150 2.1150 1.0836 1.0836 0.7463 0.7463 0.4434 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20700.65562941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62070543
PAW double counting = 18997.88453887 -18853.50609757
entropy T*S EENTRO = 0.04603497
eigenvalues EBANDS = -2194.72983038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43594631 eV
energy without entropy = -383.48198127 energy(sigma->0) = -383.45129130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1171780E-01 (-0.5455566E-02)
number of electron 184.0000073 magnetization
augmentation part 6.1538013 magnetization
Broyden mixing:
rms(total) = 0.48199E-01 rms(broyden)= 0.48098E-01
rms(prec ) = 0.58624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.5249 2.5249 1.0846 1.0846 0.9250 0.9250 0.7851 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20712.46761173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81206612
PAW double counting = 18989.60513878 -18845.20016640
entropy T*S EENTRO = 0.04537501
eigenvalues EBANDS = -2183.12336207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42422850 eV
energy without entropy = -383.46960351 energy(sigma->0) = -383.43935351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3913814E-02 (-0.2931089E-02)
number of electron 184.0000073 magnetization
augmentation part 6.1508133 magnetization
Broyden mixing:
rms(total) = 0.37665E-01 rms(broyden)= 0.37444E-01
rms(prec ) = 0.44855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.6741 2.6741 1.1143 1.1143 0.9791 0.8487 0.8487 0.4915 0.4915 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20729.65609989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06199686
PAW double counting = 18968.54680814 -18824.10852420
entropy T*S EENTRO = 0.04669394
eigenvalues EBANDS = -2166.21552133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42031469 eV
energy without entropy = -383.46700863 energy(sigma->0) = -383.43587934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590368E-02 (-0.1205064E-02)
number of electron 184.0000073 magnetization
augmentation part 6.1505453 magnetization
Broyden mixing:
rms(total) = 0.18404E-01 rms(broyden)= 0.18342E-01
rms(prec ) = 0.24843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
3.1520 2.5810 0.8856 0.8856 1.0735 1.0735 0.8947 0.8947 0.6627 0.4128
0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20736.01269785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13850348
PAW double counting = 18960.09240091 -18815.64650672
entropy T*S EENTRO = 0.04779148
eigenvalues EBANDS = -2159.94572816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42190506 eV
energy without entropy = -383.46969654 energy(sigma->0) = -383.43783555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5570498E-02 (-0.3913085E-03)
number of electron 184.0000073 magnetization
augmentation part 6.1494169 magnetization
Broyden mixing:
rms(total) = 0.15379E-01 rms(broyden)= 0.15364E-01
rms(prec ) = 0.20284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
3.3364 2.5459 1.2009 1.2009 0.9264 0.9264 1.0319 0.8275 0.8275 0.5255
0.4770 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20743.35103711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20605257
PAW double counting = 18943.91278961 -18799.45855815
entropy T*S EENTRO = 0.05016537
eigenvalues EBANDS = -2152.69121963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42747556 eV
energy without entropy = -383.47764092 energy(sigma->0) = -383.44419735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7367507E-02 (-0.3044539E-03)
number of electron 184.0000073 magnetization
augmentation part 6.1487370 magnetization
Broyden mixing:
rms(total) = 0.11152E-01 rms(broyden)= 0.11131E-01
rms(prec ) = 0.14955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
3.6034 2.5426 1.4737 1.4737 1.0081 1.0081 0.9567 0.9567 0.7977 0.7977
0.5410 0.4536 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20748.53261772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24209737
PAW double counting = 18938.00046691 -18793.54592099
entropy T*S EENTRO = 0.05072893
eigenvalues EBANDS = -2147.55392935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43484306 eV
energy without entropy = -383.48557199 energy(sigma->0) = -383.45175271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9246467E-02 (-0.4028380E-03)
number of electron 184.0000073 magnetization
augmentation part 6.1489532 magnetization
Broyden mixing:
rms(total) = 0.17377E-01 rms(broyden)= 0.17341E-01
rms(prec ) = 0.19432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.6861 2.4920 1.2478 1.2478 1.0909 0.8589 0.8589 0.9436 0.9436 0.8856
0.8856 0.5011 0.4774 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20753.67107390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26630862
PAW double counting = 18933.63057807 -18789.17404837
entropy T*S EENTRO = 0.04931393
eigenvalues EBANDS = -2142.44949968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44408953 eV
energy without entropy = -383.49340346 energy(sigma->0) = -383.46052751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1056098E-02 (-0.2468529E-03)
number of electron 184.0000073 magnetization
augmentation part 6.1494068 magnetization
Broyden mixing:
rms(total) = 0.74345E-02 rms(broyden)= 0.73971E-02
rms(prec ) = 0.99330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
4.1262 2.5002 1.7597 1.0295 1.0295 1.1445 1.1148 1.1148 0.7922 0.7922
0.7142 0.7142 0.4224 0.4224 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20753.65184523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27063275
PAW double counting = 18934.01662614 -18789.55928545
entropy T*S EENTRO = 0.05041279
eigenvalues EBANDS = -2142.47390623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44303343 eV
energy without entropy = -383.49344623 energy(sigma->0) = -383.45983770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7101805E-02 (-0.9830034E-04)
number of electron 184.0000073 magnetization
augmentation part 6.1487943 magnetization
Broyden mixing:
rms(total) = 0.85355E-02 rms(broyden)= 0.85276E-02
rms(prec ) = 0.10004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
5.1351 2.6150 2.3292 1.1286 1.1286 1.1636 0.9963 0.9963 0.9312 0.9312
0.7081 0.7081 0.6000 0.3994 0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20757.52366209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28877584
PAW double counting = 18933.25907238 -18788.80140666
entropy T*S EENTRO = 0.05022905
eigenvalues EBANDS = -2138.62747554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45013524 eV
energy without entropy = -383.50036429 energy(sigma->0) = -383.46687825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6082085E-02 (-0.6307489E-04)
number of electron 184.0000073 magnetization
augmentation part 6.1486464 magnetization
Broyden mixing:
rms(total) = 0.73311E-02 rms(broyden)= 0.73196E-02
rms(prec ) = 0.82508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
5.7164 2.5787 2.2489 1.3146 1.3146 1.3292 0.9520 0.9520 1.0893 1.0893
0.7429 0.7429 0.6678 0.6678 0.3996 0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20760.31611594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29638265
PAW double counting = 18932.80566689 -18788.34708830
entropy T*S EENTRO = 0.04978990
eigenvalues EBANDS = -2135.84918431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45621732 eV
energy without entropy = -383.50600723 energy(sigma->0) = -383.47281396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5876844E-02 (-0.9015226E-04)
number of electron 184.0000073 magnetization
augmentation part 6.1485796 magnetization
Broyden mixing:
rms(total) = 0.39942E-02 rms(broyden)= 0.39748E-02
rms(prec ) = 0.46199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
6.4616 3.0128 2.4467 1.6032 1.0745 1.0745 1.2219 1.2219 0.9636 0.9636
0.7673 0.7673 0.6922 0.6922 0.6047 0.3997 0.4644 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20761.54575777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29393755
PAW double counting = 18935.98641935 -18791.52732214
entropy T*S EENTRO = 0.05026280
eigenvalues EBANDS = -2134.62396574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46209417 eV
energy without entropy = -383.51235696 energy(sigma->0) = -383.47884843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2862267E-02 (-0.3498094E-04)
number of electron 184.0000073 magnetization
augmentation part 6.1485766 magnetization
Broyden mixing:
rms(total) = 0.37355E-02 rms(broyden)= 0.37285E-02
rms(prec ) = 0.41428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
6.8220 3.0716 2.4387 1.2801 1.2801 1.2823 1.2823 1.2258 0.9410 0.9410
0.8509 0.8509 0.7402 0.7402 0.5993 0.5993 0.3999 0.4701 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.21120765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29006332
PAW double counting = 18937.77894251 -18793.31962940
entropy T*S EENTRO = 0.04993035
eigenvalues EBANDS = -2133.95738736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46495643 eV
energy without entropy = -383.51488679 energy(sigma->0) = -383.48159988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1238179E-02 (-0.7694811E-05)
number of electron 184.0000073 magnetization
augmentation part 6.1485722 magnetization
Broyden mixing:
rms(total) = 0.41645E-02 rms(broyden)= 0.41615E-02
rms(prec ) = 0.46421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
7.1711 3.3232 2.3998 1.6769 1.6769 1.3136 1.1592 1.1592 0.9726 0.9726
0.8667 0.8667 0.8965 0.6621 0.6621 0.6620 0.6620 0.3998 0.4662 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.42400670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28887537
PAW double counting = 18937.95664121 -18793.49676485
entropy T*S EENTRO = 0.04983494
eigenvalues EBANDS = -2133.74510639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46619461 eV
energy without entropy = -383.51602956 energy(sigma->0) = -383.48280626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1824281E-02 (-0.1060781E-04)
number of electron 184.0000073 magnetization
augmentation part 6.1485771 magnetization
Broyden mixing:
rms(total) = 0.13121E-02 rms(broyden)= 0.12988E-02
rms(prec ) = 0.15098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
7.4764 3.4856 2.2696 1.9262 1.4745 1.4745 0.9748 0.9748 1.1431 1.1431
0.9036 0.9036 0.6823 0.6823 0.7987 0.7987 0.6622 0.6622 0.3998 0.4669
0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.60890116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28529074
PAW double counting = 18938.82368275 -18794.36348616
entropy T*S EENTRO = 0.05013054
eigenvalues EBANDS = -2133.55906740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46801889 eV
energy without entropy = -383.51814944 energy(sigma->0) = -383.48472907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5018504E-03 (-0.3152186E-05)
number of electron 184.0000073 magnetization
augmentation part 6.1485804 magnetization
Broyden mixing:
rms(total) = 0.10316E-02 rms(broyden)= 0.10277E-02
rms(prec ) = 0.12011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.5956 3.9547 2.3780 2.3780 1.9158 1.1513 1.1513 0.9720 0.9720 1.0086
1.0086 0.9587 0.9587 0.8171 0.8171 0.6869 0.6869 0.6662 0.6662 0.3998
0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.67496092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28422152
PAW double counting = 18938.57255553 -18794.11228563
entropy T*S EENTRO = 0.05018237
eigenvalues EBANDS = -2133.49256541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46852074 eV
energy without entropy = -383.51870312 energy(sigma->0) = -383.48524820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9562165E-03 (-0.5046991E-05)
number of electron 184.0000073 magnetization
augmentation part 6.1485552 magnetization
Broyden mixing:
rms(total) = 0.89865E-03 rms(broyden)= 0.89827E-03
rms(prec ) = 0.10052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
7.8786 4.5515 2.4831 2.4831 1.7293 1.2071 1.2071 0.9788 0.9788 1.1584
1.1584 0.9503 0.9503 0.8654 0.8654 0.6870 0.6870 0.7031 0.6645 0.6645
0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.71345233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28198297
PAW double counting = 18938.66403319 -18794.20370248
entropy T*S EENTRO = 0.05020341
eigenvalues EBANDS = -2133.45287351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46947696 eV
energy without entropy = -383.51968037 energy(sigma->0) = -383.48621143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2777681E-03 (-0.7967939E-06)
number of electron 184.0000073 magnetization
augmentation part 6.1485340 magnetization
Broyden mixing:
rms(total) = 0.70404E-03 rms(broyden)= 0.70349E-03
rms(prec ) = 0.79002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
8.0764 4.6838 2.6347 2.6347 1.7701 1.7701 1.0121 1.0121 1.2080 1.2080
0.9912 0.9912 1.1285 0.8847 0.8847 0.6824 0.6824 0.7756 0.7756 0.6690
0.6690 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.75282829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28149618
PAW double counting = 18938.49833098 -18794.03817548
entropy T*S EENTRO = 0.05020800
eigenvalues EBANDS = -2133.41311791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46975473 eV
energy without entropy = -383.51996273 energy(sigma->0) = -383.48649073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2120500E-03 (-0.8175663E-06)
number of electron 184.0000073 magnetization
augmentation part 6.1485450 magnetization
Broyden mixing:
rms(total) = 0.61035E-03 rms(broyden)= 0.60985E-03
rms(prec ) = 0.67455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
8.3236 5.2677 2.8798 2.6020 1.8834 1.8834 1.0121 1.0121 1.1707 1.1707
1.1893 0.9390 0.9390 1.0479 1.0479 0.8629 0.8629 0.6825 0.6825 0.7019
0.6728 0.6728 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.78821647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28123120
PAW double counting = 18937.86310392 -18793.40300274
entropy T*S EENTRO = 0.05019491
eigenvalues EBANDS = -2133.37760940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46996678 eV
energy without entropy = -383.52016169 energy(sigma->0) = -383.48669841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1108642E-03 (-0.4158604E-06)
number of electron 184.0000073 magnetization
augmentation part 6.1485382 magnetization
Broyden mixing:
rms(total) = 0.31899E-03 rms(broyden)= 0.31835E-03
rms(prec ) = 0.35462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
8.4769 5.3736 2.9236 2.5863 1.9993 1.9993 1.2774 1.2774 1.0106 1.0106
1.1347 1.1347 0.9424 0.9424 0.9232 0.9232 0.6835 0.6835 0.9165 0.8525
0.8525 0.6765 0.6765 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.81437584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28142798
PAW double counting = 18937.86218695 -18793.40213770
entropy T*S EENTRO = 0.05016721
eigenvalues EBANDS = -2133.35167803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47007764 eV
energy without entropy = -383.52024485 energy(sigma->0) = -383.48680004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4360471E-04 (-0.2413889E-06)
number of electron 184.0000073 magnetization
augmentation part 6.1485390 magnetization
Broyden mixing:
rms(total) = 0.15245E-03 rms(broyden)= 0.15083E-03
rms(prec ) = 0.17459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
8.5406 5.7322 3.1195 2.4728 2.1277 2.1277 1.4096 1.4096 1.0113 1.0113
1.1479 1.1479 1.0974 1.0974 0.9448 0.9448 0.8607 0.8607 0.6836 0.6836
0.7764 0.7764 0.6766 0.6766 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.82091504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28145850
PAW double counting = 18937.92750708 -18793.46744518
entropy T*S EENTRO = 0.05015213
eigenvalues EBANDS = -2133.34521053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47012125 eV
energy without entropy = -383.52027338 energy(sigma->0) = -383.48683862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3520302E-04 (-0.1576445E-06)
number of electron 184.0000073 magnetization
augmentation part 6.1485344 magnetization
Broyden mixing:
rms(total) = 0.17071E-03 rms(broyden)= 0.17045E-03
rms(prec ) = 0.18647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
8.6225 5.9150 3.2367 2.4785 2.2083 2.2083 1.3818 1.3818 1.2271 1.2271
1.0067 1.0067 1.1688 1.1688 0.9533 0.9533 0.8965 0.8965 0.6835 0.6835
0.8270 0.8270 0.8070 0.6761 0.6761 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.82798139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28155748
PAW double counting = 18938.00804997 -18793.54800425
entropy T*S EENTRO = 0.05015368
eigenvalues EBANDS = -2133.33826372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47015645 eV
energy without entropy = -383.52031013 energy(sigma->0) = -383.48687434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1736474E-04 (-0.6680005E-07)
number of electron 184.0000073 magnetization
augmentation part 6.1485337 magnetization
Broyden mixing:
rms(total) = 0.94052E-04 rms(broyden)= 0.94002E-04
rms(prec ) = 0.10576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
8.7836 6.3517 3.8378 2.5866 2.5866 1.9510 1.9510 1.4618 1.4618 1.0091
1.0091 1.1669 1.1669 1.1201 1.1201 0.9509 0.9509 0.9672 0.8772 0.8772
0.6835 0.6835 0.7793 0.7793 0.6769 0.6769 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.83116137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28150565
PAW double counting = 18937.98250721 -18793.52247659
entropy T*S EENTRO = 0.05015440
eigenvalues EBANDS = -2133.33503491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47017381 eV
energy without entropy = -383.52032821 energy(sigma->0) = -383.48689195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1794238E-04 (-0.9179795E-07)
number of electron 184.0000073 magnetization
augmentation part 6.1485328 magnetization
Broyden mixing:
rms(total) = 0.11408E-03 rms(broyden)= 0.11378E-03
rms(prec ) = 0.12513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
8.8164 6.6246 3.9883 2.8423 2.3335 2.0618 2.0618 1.3207 1.3207 1.2381
1.2381 1.0099 1.0099 0.9514 0.9514 1.0898 1.0898 1.0138 0.8975 0.8975
0.6835 0.6835 0.8150 0.8150 0.7855 0.6758 0.6758 0.3998 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.83502007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28149631
PAW double counting = 18937.99167267 -18793.53164023
entropy T*S EENTRO = 0.05015544
eigenvalues EBANDS = -2133.33118766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47019176 eV
energy without entropy = -383.52034719 energy(sigma->0) = -383.48691024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3803589E-05 (-0.2574850E-07)
number of electron 184.0000073 magnetization
augmentation part 6.1485328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.66262619
-Hartree energ DENC = -20762.83566309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28148760
PAW double counting = 18938.02170980 -18793.56167422
entropy T*S EENTRO = 0.05015669
eigenvalues EBANDS = -2133.33054413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47019556 eV
energy without entropy = -383.52035225 energy(sigma->0) = -383.48691446
--------------------------------------------------------------------------------------------------------
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 -57.5826 2 -57.4186 3 -57.9646 4 -57.6537 5 -57.5649
6 -58.0284 7 -93.0631 8 -93.5197 9 -93.0466 10 -92.7788
11 -92.7658 12 -93.1855 13 -93.5823 14 -93.1349 15 -92.8194
16 -92.7854 17 -79.3647 18 -79.7083 19 -80.4308 20 -80.2444
21 -79.5281 22 -79.8176 23 -80.5080 24 -80.3019 25 -71.9731
26 -72.2137 27 -72.2398 28 -71.9334 29 -72.1480 30 -72.3241
31 -41.7000 32 -41.6059 33 -43.4093 34 -41.2168 35 -41.1721
36 -41.2768 37 -41.7608 38 -41.7972 39 -41.7304 40 -44.7546
41 -44.6903 42 -39.7510 43 -39.7344 44 -39.7046 45 -39.7647
46 -39.7136 47 -39.7969 48 -42.9120 49 -42.9291 50 -42.9000
51 -42.9672 52 -41.7759 53 -41.6907 54 -43.5545 55 -41.4047
56 -41.3540 57 -41.4954 58 -41.8231 59 -41.8507 60 -41.7999
61 -44.8285 62 -44.7451 63 -39.9142 64 -39.8422 65 -39.8406
66 -39.8248 67 -39.7327 68 -39.7898 69 -42.9063 70 -42.9101
71 -43.0301 72 -43.0483
E-fermi : -5.1778 XC(G=0): -1.0305 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -25.0070 2.00000
3 -24.5215 2.00000
4 -24.4507 2.00000
5 -24.1691 2.00000
6 -24.0592 2.00000
7 -23.6599 2.00000
8 -23.5270 2.00000
9 -20.5196 2.00000
10 -20.5108 2.00000
11 -20.3256 2.00000
12 -20.3225 2.00000
13 -19.5442 2.00000
14 -19.5397 2.00000
15 -17.3062 2.00000
16 -17.2261 2.00000
17 -16.8238 2.00000
18 -16.6979 2.00000
19 -16.4213 2.00000
20 -16.2738 2.00000
21 -13.7217 2.00000
22 -13.5936 2.00000
23 -13.3774 2.00000
24 -13.2295 2.00000
25 -12.8103 2.00000
26 -12.7565 2.00000
27 -12.5715 2.00000
28 -12.5133 2.00000
29 -12.2681 2.00000
30 -12.1367 2.00000
31 -11.7080 2.00000
32 -11.6228 2.00000
33 -11.4401 2.00000
34 -11.3413 2.00000
35 -11.3058 2.00000
36 -11.2904 2.00000
37 -10.5641 2.00000
38 -10.5173 2.00000
39 -10.2519 2.00000
40 -10.1742 2.00000
41 -10.0211 2.00000
42 -9.9210 2.00000
43 -9.8599 2.00000
44 -9.7822 2.00000
45 -9.6594 2.00000
46 -9.6422 2.00000
47 -9.5512 2.00000
48 -9.5195 2.00000
49 -9.4485 2.00000
50 -9.3903 2.00000
51 -9.2906 2.00000
52 -9.2010 2.00000
53 -9.1597 2.00000
54 -9.0990 2.00000
55 -9.0766 2.00000
56 -8.9383 2.00000
57 -8.8142 2.00000
58 -8.7131 2.00000
59 -8.6391 2.00000
60 -8.6356 2.00000
61 -8.4776 2.00000
62 -8.4443 2.00000
63 -8.2229 2.00000
64 -8.1798 2.00000
65 -8.1094 2.00000
66 -8.0704 2.00000
67 -7.9245 2.00000
68 -7.9224 2.00000
69 -7.8641 2.00000
70 -7.7880 2.00000
71 -7.5310 2.00000
72 -7.4653 2.00000
73 -7.4382 2.00000
74 -7.3497 2.00000
75 -7.1985 2.00000
76 -7.1124 2.00000
77 -7.0636 2.00000
78 -7.0344 2.00000
79 -6.8822 2.00000
80 -6.8509 2.00000
81 -6.7787 2.00000
82 -6.7286 2.00000
83 -6.7136 2.00000
84 -6.5618 2.00000
85 -6.1017 2.00000
86 -6.0518 2.00000
87 -5.9482 2.00000
88 -5.8898 2.00001
89 -5.3863 2.05798
90 -5.3863 2.05794
91 -5.3383 1.98135
92 -5.3131 1.90272
93 -0.8337 -0.00000
94 -0.7624 -0.00000
95 -0.3723 -0.00000
96 -0.3115 -0.00000
97 -0.1961 -0.00000
98 -0.1077 -0.00000
99 -0.0465 -0.00000
100 -0.0146 -0.00000
101 0.1503 0.00000
102 0.2528 0.00000
103 0.2871 0.00000
104 0.3430 0.00000
105 0.3863 0.00000
106 0.4087 0.00000
107 0.5242 0.00000
108 0.5359 0.00000
109 0.5608 0.00000
110 0.6142 0.00000
111 0.6517 0.00000
112 0.6700 0.00000
113 0.6795 0.00000
114 0.7053 0.00000
115 0.7533 0.00000
116 0.7818 0.00000
117 0.8071 0.00000
118 0.8216 0.00000
119 0.8404 0.00000
120 0.8571 0.00000
121 0.9123 0.00000
122 0.9234 0.00000
123 0.9367 0.00000
124 1.0520 0.00000
125 1.0662 0.00000
126 1.0845 0.00000
127 1.0970 0.00000
128 1.1184 0.00000
129 1.1627 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4997.95455 3984.62516 5423.07011 645.41209 -456.09321 1350.67987
Hartree 6974.48127 6118.53408 7669.82388 545.90077 -384.04502 1300.86644
E(xc) -723.87883 -724.17705 -723.97425 0.27442 -0.30006 -0.05912
Local -13963.79481-12092.19486-15060.45776 -1183.53071 818.46224 -2653.41486
n-local -65.28586 -62.95682 -64.68909 -0.06788 -0.23246 -1.35918
augment 10.94455 10.20143 10.07740 -0.35674 1.46144 -0.05142
Kinetic 2746.38049 2742.30858 2722.44708 -7.28772 20.81708 3.67103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4358945 -10.8967370 -10.9398791 0.3442309 0.0700067 0.3327531
in kB -1.8577948 -1.9398339 -1.9475140 0.0612799 0.0124626 0.0592366
external PRESSURE = -1.9150476 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 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.501E-04 -.139E-04 0.700E-04
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.315E+00 -.304E+01 -.263E+00 0.148E-04 -.813E-04 -.101E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.251E+00 -.471E-04 0.757E-05 0.174E-05
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.269E+01 -.176E+00 0.257E+01 0.281E-04 -.183E-04 0.462E-04
0.714E+02 -.608E+02 -.949E+02 -.686E+02 0.601E+02 0.937E+02 -.283E+01 0.639E+00 0.125E+01 0.533E-04 0.112E-04 0.944E-04
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 0.830E-05 -.236E-04 0.834E-04
0.833E+02 0.547E+02 -.137E+01 -.855E+02 -.566E+02 -.231E+00 0.218E+01 0.182E+01 0.159E+01 0.629E-04 -.489E-05 0.550E-04
0.116E+03 0.230E+02 -.216E+02 -.116E+03 -.259E+02 0.233E+02 0.160E+00 0.286E+01 -.165E+01 -.380E-04 -.419E-04 0.315E-04
-.236E+02 -.159E+03 0.264E+02 0.252E+02 0.162E+03 -.277E+02 -.165E+01 -.246E+01 0.121E+01 -.762E-04 -.549E-04 0.245E-04
-.469E+02 0.966E+02 0.765E+02 0.485E+02 -.975E+02 -.774E+02 -.158E+01 0.846E+00 0.931E+00 -.416E-04 -.102E-03 -.704E-05
0.167E+02 0.163E+03 -.762E+02 -.169E+02 -.165E+03 0.776E+02 0.207E+00 0.215E+01 -.138E+01 0.552E-04 -.495E-04 -.103E-03
-.356E+02 -.505E+02 -.465E+02 0.338E+02 0.533E+02 0.471E+02 0.175E+01 -.279E+01 -.568E+00 0.294E-04 0.253E-04 -.921E-04
-.415E+02 -.891E+02 -.563E+02 0.394E+02 0.887E+02 0.589E+02 0.203E+01 0.393E+00 -.263E+01 -.613E-05 -.333E-04 0.350E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.195E+01 0.225E+01 0.148E+01 0.589E-04 -.141E-03 0.591E-04
0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.101E+03 -.900E+02 0.183E+01 0.396E+00 0.160E+01 0.531E-04 -.103E-04 0.564E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.184E+00 -.192E+01 0.198E-03 0.234E-05 0.113E-03
-.866E+02 -.648E+02 0.261E+03 0.123E+03 0.620E+02 -.272E+03 -.360E+02 0.277E+01 0.104E+02 0.227E-04 -.411E-04 -.756E-04
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.689E+01 0.289E+01 -.176E+02 -.201E-04 -.466E-04 0.621E-04
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.167E+01 -.644E-04 -.417E-04 -.833E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.854E+01 -.104E-03 -.910E-04 0.117E-03
-.336E+02 0.214E+02 0.293E+03 0.183E+02 -.502E+02 -.312E+03 0.153E+02 0.287E+02 0.186E+02 0.505E-04 -.108E-03 -.128E-03
-.207E+03 0.460E+02 -.837E+02 0.212E+03 -.443E+02 0.985E+02 -.533E+01 -.169E+01 -.147E+02 0.650E-04 -.166E-03 0.315E-04
-.857E+02 -.119E+03 0.250E+03 0.751E+02 0.864E+02 -.256E+03 0.106E+02 0.328E+02 0.558E+01 0.540E-04 -.297E-04 -.101E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.704E-04 -.448E-04 0.920E-04
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0.971E+02 0.413E+02 -.203E+03 -.960E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.311E+01 -.505E-05 0.853E-04 0.390E-05
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0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 -.146E-04 0.742E-06 -.282E-04
0.113E+03 0.249E+00 -.449E+02 -.120E+03 -.212E+01 0.483E+02 0.737E+01 0.186E+01 -.336E+01 -.303E-04 -.141E-04 0.306E-04
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0.828E+01 -.628E+02 -.271E+02 -.835E+01 0.652E+02 0.290E+02 0.593E-01 -.245E+01 -.190E+01 -.632E-05 0.113E-04 0.156E-04
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0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.386E+00 0.194E+01 0.205E+01 0.125E+01 0.485E-05 -.218E-04 -.208E-04
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0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.225E+01 0.112E+01 -.561E-04 0.265E-04 -.965E-06
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0.166E+01 -.544E+02 -.592E+02 -.564E+00 0.577E+02 0.655E+02 -.118E+01 -.322E+01 -.634E+01 0.117E-04 0.186E-04 0.316E-04
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-.941E+02 0.160E+02 -.781E+01 0.990E+02 -.178E+02 0.697E+01 -.490E+01 0.182E+01 0.845E+00 0.579E-05 -.116E-04 0.150E-05
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0.137E+02 -.450E+01 -.821E+02 -.137E+02 0.351E+01 0.874E+02 0.630E-01 0.101E+01 -.530E+01 0.763E-05 -.826E-06 0.432E-04
0.387E+02 0.248E+02 0.380E+01 -.419E+02 -.286E+02 -.615E+01 0.322E+01 0.371E+01 0.237E+01 0.132E-04 -.114E-04 0.159E-04
0.394E+02 -.664E+02 -.107E+02 -.416E+02 0.712E+02 0.988E+01 0.214E+01 -.479E+01 0.805E+00 0.213E-05 0.164E-04 0.218E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.241E-05 -.302E-04 0.217E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.555E+00 -.532E+01 0.939E-06 -.101E-04 0.195E-04
0.618E+02 -.152E+02 -.426E+00 -.665E+02 0.129E+02 -.676E+00 0.474E+01 0.232E+01 0.110E+01 0.131E-04 -.143E-05 0.200E-04
-.356E+02 -.891E+02 0.868E+02 0.377E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 0.586E-05 -.663E-05 -.259E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.346E+00 -.605E+01 -.569E+01 -.938E-05 -.936E-05 0.261E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 0.176E-04 -.104E-04 0.708E-05
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.567E-05 -.194E-04 0.148E-04
0.369E+02 0.444E+02 0.659E-02 -.396E+02 -.457E+02 0.978E+00 0.263E+01 0.134E+01 -.984E+00 0.874E-05 0.227E-06 0.610E-05
0.650E+01 0.176E+01 0.527E+02 -.703E+01 0.284E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 0.113E-04 -.560E-05 0.188E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.430E+01 0.286E+02 0.232E+01 -.201E+01 -.194E+00 0.498E-04 -.161E-04 0.251E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.438E-04 0.308E-04 -.172E-05
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 0.260E-05 -.373E-04 -.166E-04
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 -.230E-04 0.273E-04 -.324E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.267E-05 0.122E-04 0.380E-04
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 0.123E-05 0.397E-04 0.361E-05
-----------------------------------------------------------------------------------------------
0.390E+02 -.586E+02 -.317E+02 -.711E-13 -.142E-13 -.341E-12 -.390E+02 0.586E+02 0.317E+02 0.587E-03 -.134E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30843 10.55540 4.77345 0.007127 -0.001869 -0.001920
7.86744 7.95211 4.04119 -0.000879 -0.010324 0.004474
3.96147 9.13091 3.29299 0.000738 -0.002375 -0.001003
19.49871 12.76173 7.41614 0.025275 0.017415 0.001923
16.60982 11.60972 7.44356 0.019223 0.008354 0.019332
17.99920 15.50388 7.41414 -0.001823 -0.001732 -0.001423
7.92592 9.81540 4.14680 0.004177 -0.004267 -0.008817
4.90802 10.72502 3.55855 0.000423 -0.005468 0.003717
10.66987 10.80031 5.28783 -0.010531 -0.007925 -0.004137
13.33907 9.50704 5.29481 0.012450 -0.003276 -0.005654
11.10104 8.45725 7.15430 -0.004995 -0.006901 -0.000030
18.31660 11.48555 6.69964 0.022067 0.005447 0.007803
19.42684 14.49437 6.74347 -0.007656 0.004021 -0.007814
19.22220 8.43199 6.64431 0.008849 0.004700 0.003216
17.27531 6.40397 5.58735 0.000886 0.020890 0.000356
17.12133 7.32223 8.51272 0.015193 -0.003910 0.028093
8.30322 10.47570 2.67891 0.001233 -0.010310 -0.010935
9.12567 10.22129 5.21026 -0.010384 0.004332 -0.000295
5.64286 11.24167 2.14430 -0.002816 0.000947 0.000327
3.84768 11.94663 3.96357 0.000049 0.004017 0.004053
18.24005 11.65096 5.05375 -0.014052 0.011242 0.026099
18.90552 9.99024 7.06247 0.015714 -0.003544 -0.001323
19.29942 14.27871 5.08633 0.009590 -0.002130 -0.002592
20.85421 15.32212 6.97839 0.012064 0.009576 -0.001894
11.71098 9.54156 5.91266 -0.021537 -0.009790 0.004808
10.22704 9.21317 8.43470 -0.006547 0.000153 0.005514
13.98918 11.10405 5.37957 -0.022407 0.050342 -0.036129
17.86166 7.38907 6.91587 -0.001707 -0.005722 -0.018684
18.17823 7.69730 9.81753 -0.013237 -0.004690 -0.012467
18.32605 5.15028 5.02777 0.001783 -0.000929 -0.003918
5.96039 9.98289 5.65042 -0.002851 0.001695 0.001042
6.54422 11.57190 5.13599 0.000627 0.002408 -0.002351
7.53842 10.87983 2.21782 -0.003703 -0.000329 -0.003071
7.71276 7.49179 5.02834 -0.004626 -0.005779 0.008175
8.81884 7.57081 3.64007 0.000075 0.000232 -0.000377
7.06436 7.60985 3.37096 -0.004422 0.001617 -0.003359
3.16614 9.25484 2.54191 0.000393 0.001974 0.001506
3.49526 8.77588 4.22573 -0.000411 0.004502 -0.001745
4.63352 8.33467 2.93855 -0.003743 -0.002389 0.000914
5.08768 11.70372 1.49660 -0.004574 0.004177 -0.003074
2.99588 11.70007 4.35410 -0.002343 -0.008524 0.003429
11.16186 11.19905 3.94028 0.003207 0.005714 -0.007429
10.63641 11.97626 6.20321 -0.001915 0.013661 0.012771
14.06628 8.46446 6.08677 -0.004612 0.006322 -0.008540
13.40869 9.16140 3.84603 -0.016298 -0.037435 -0.041217
10.15706 7.47428 6.54955 -0.000239 -0.002765 -0.000825
12.28558 7.77208 7.74265 0.000794 0.000705 -0.002520
9.27866 9.54298 8.27070 -0.006199 -0.003423 -0.004686
10.70684 9.82118 9.09462 0.000422 0.003740 0.004263
14.68926 11.40163 4.70287 -0.007197 -0.030600 -0.045780
14.16531 11.54815 6.27752 -0.082104 0.005094 -0.002562
19.37384 12.79195 8.51225 0.003896 -0.000540 -0.001485
20.52025 12.38668 7.22958 0.026327 0.008807 -0.000944
18.61303 12.49690 4.72569 -0.009708 -0.012119 0.004574
16.60797 11.41058 8.52419 0.034729 0.020841 0.051041
15.95838 10.86482 6.96548 0.033973 -0.034940 0.023633
16.17041 12.60556 7.27332 0.015063 -0.007106 0.017857
17.97641 16.51237 6.97313 0.001746 0.001050 0.000468
18.06070 15.61397 8.50845 0.001787 0.003360 -0.004763
17.03697 15.02069 7.18652 0.000255 0.003806 0.000713
19.53851 15.02699 4.51674 0.001493 -0.002011 0.000153
20.86565 16.02256 7.64788 -0.000227 0.005729 0.004366
19.56830 8.33153 5.19270 -0.000436 0.001267 0.006624
20.39824 8.02482 7.46612 -0.000343 0.000349 0.001149
16.02227 5.76436 6.08007 -0.002335 0.000140 0.001245
17.02999 7.26126 4.39352 0.000973 -0.000650 0.002963
16.00559 8.30968 8.60660 -0.004332 -0.003445 0.005204
16.60627 5.93294 8.68806 0.003825 0.000378 -0.001046
18.37558 8.66942 10.04076 0.000771 0.000633 -0.001049
18.98915 7.11559 10.01401 0.000216 0.003083 0.001053
19.06444 5.37159 4.36376 -0.003534 -0.001685 -0.001685
18.61193 4.39444 5.64625 -0.002690 -0.003814 -0.005318
-----------------------------------------------------------------------------------
total drift: -0.009930 -0.008396 -0.005509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4701955608 eV
energy without entropy= -383.5203522510 energy(sigma->0) = -383.48691446
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.986 0.239 1.904
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.214
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
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 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 742.450
User time (sec): 666.065
System time (sec): 76.385
Elapsed time (sec): 744.366
Maximum memory used (kb): 1305356.
Average memory used (kb): N/A
Minor page faults: 413959
Major page faults: 0
Voluntary context switches: 13623