iterations/neb0_image04_iter28_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 04:02:05
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 0.270- 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 0.581 0.497- 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 1.73 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 0.449- 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 0.178- 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 1.73
27 0.466 0.556 0.358- 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 0.654- 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 0.374 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.381 0.225- 2 1.10
37 0.106 0.463 0.170- 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 0.313- 27 1.02
51 0.471 0.578 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.533 0.543 0.465- 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 0.695 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 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 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)
0.210369650 0.527756860 0.318280780
0.262282860 0.397510290 0.269564130
0.132102320 0.456528200 0.219618320
0.650112930 0.638239720 0.494314300
0.553926570 0.580516730 0.496932930
0.599916990 0.775230290 0.494145720
0.264247070 0.490686920 0.276437910
0.163663780 0.536219260 0.237328740
0.355655430 0.540033530 0.352607950
0.444590320 0.475324470 0.352693780
0.370044600 0.422788800 0.477106840
0.610723430 0.574384770 0.446875160
0.647535940 0.724826670 0.449398330
0.640734610 0.421613640 0.442945270
0.575794810 0.320291840 0.372413470
0.570682330 0.366088150 0.567536770
0.276790060 0.523561870 0.178464590
0.304175360 0.511117440 0.347397780
0.188120250 0.562101000 0.143022070
0.128314730 0.597284620 0.264446610
0.607753670 0.582661400 0.337182710
0.630290630 0.499553500 0.470768630
0.643370150 0.713890770 0.338929980
0.695106040 0.766242930 0.465102230
0.390329600 0.476991560 0.394264300
0.340904120 0.460625260 0.562476180
0.465856830 0.555559440 0.357765530
0.595347460 0.369492040 0.460915120
0.605882770 0.384867270 0.654373730
0.610792110 0.257538240 0.335034070
0.198724760 0.499159960 0.376742270
0.218217220 0.578604670 0.342406870
0.251318120 0.543975860 0.147864450
0.257108090 0.374488980 0.335383350
0.294005850 0.378489170 0.242785920
0.235508420 0.380503220 0.224804640
0.105593080 0.462775930 0.169558990
0.116547640 0.438838070 0.281804570
0.154474860 0.416679750 0.196003860
0.169604960 0.585219710 0.099850030
0.099913460 0.584877640 0.290420510
0.372121290 0.559998690 0.262764250
0.354585120 0.598882830 0.413749590
0.468911260 0.423334470 0.405710510
0.446877340 0.457592890 0.255992280
0.338620370 0.373667010 0.436705870
0.409584130 0.388590640 0.516200060
0.309298510 0.477100900 0.551404110
0.356912620 0.491081690 0.606411480
0.489618740 0.569722880 0.313057250
0.471394530 0.577505350 0.417986470
0.645795710 0.639610930 0.567361920
0.684171740 0.619516810 0.481879660
0.620313130 0.624761320 0.314995160
0.553868520 0.570868160 0.569081120
0.532524180 0.542840360 0.465021260
0.539119760 0.630186420 0.485145160
0.599169050 0.825649870 0.464772710
0.601983160 0.780753600 0.567089510
0.567829750 0.751102690 0.479023620
0.651251060 0.751356470 0.300982270
0.695468090 0.801195360 0.509807670
0.652229730 0.416616510 0.346175900
0.679912690 0.401256520 0.497725280
0.534026100 0.288271680 0.405238780
0.567611710 0.363092270 0.292819450
0.533436930 0.415422620 0.573827600
0.553532550 0.296609980 0.579124200
0.612460510 0.433474090 0.669264440
0.632921650 0.355833840 0.667558640
0.635397030 0.268579390 0.290755020
0.620297000 0.219686290 0.376207520
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)
0.21036965 0.52775686 0.31828078
0.26228286 0.39751029 0.26956413
0.13210232 0.45652820 0.21961832
0.65011293 0.63823972 0.49431430
0.55392657 0.58051673 0.49693293
0.59991699 0.77523029 0.49414572
0.26424707 0.49068692 0.27643791
0.16366378 0.53621926 0.23732874
0.35565543 0.54003353 0.35260795
0.44459032 0.47532447 0.35269378
0.37004460 0.42278880 0.47710684
0.61072343 0.57438477 0.44687516
0.64753594 0.72482667 0.44939833
0.64073461 0.42161364 0.44294527
0.57579481 0.32029184 0.37241347
0.57068233 0.36608815 0.56753677
0.27679006 0.52356187 0.17846459
0.30417536 0.51111744 0.34739778
0.18812025 0.56210100 0.14302207
0.12831473 0.59728462 0.26444661
0.60775367 0.58266140 0.33718271
0.63029063 0.49955350 0.47076863
0.64337015 0.71389077 0.33892998
0.69510604 0.76624293 0.46510223
0.39032960 0.47699156 0.39426430
0.34090412 0.46062526 0.56247618
0.46585683 0.55555944 0.35776553
0.59534746 0.36949204 0.46091512
0.60588277 0.38486727 0.65437373
0.61079211 0.25753824 0.33503407
0.19872476 0.49915996 0.37674227
0.21821722 0.57860467 0.34240687
0.25131812 0.54397586 0.14786445
0.25710809 0.37448898 0.33538335
0.29400585 0.37848917 0.24278592
0.23550842 0.38050322 0.22480464
0.10559308 0.46277593 0.16955899
0.11654764 0.43883807 0.28180457
0.15447486 0.41667975 0.19600386
0.16960496 0.58521971 0.09985003
0.09991346 0.58487764 0.29042051
0.37212129 0.55999869 0.26276425
0.35458512 0.59888283 0.41374959
0.46891126 0.42333447 0.40571051
0.44687734 0.45759289 0.25599228
0.33862037 0.37366701 0.43670587
0.40958413 0.38859064 0.51620006
0.30929851 0.47710090 0.55140411
0.35691262 0.49108169 0.60641148
0.48961874 0.56972288 0.31305725
0.47139453 0.57750535 0.41798647
0.64579571 0.63961093 0.56736192
0.68417174 0.61951681 0.48187966
0.62031313 0.62476132 0.31499516
0.55386852 0.57086816 0.56908112
0.53252418 0.54284036 0.46502126
0.53911976 0.63018642 0.48514516
0.59916905 0.82564987 0.46477271
0.60198316 0.78075360 0.56708951
0.56782975 0.75110269 0.47902362
0.65125106 0.75135647 0.30098227
0.69546809 0.80119536 0.50980767
0.65222973 0.41661651 0.34617590
0.67991269 0.40125652 0.49772528
0.53402610 0.28827168 0.40523878
0.56761171 0.36309227 0.29281945
0.53343693 0.41542262 0.57382760
0.55353255 0.29660998 0.57912420
0.61246051 0.43347409 0.66926444
0.63292165 0.35583384 0.66755864
0.63539703 0.26857939 0.29075502
0.62029700 0.21968629 0.37620752
position of ions in cartesian coordinates (Angst):
6.31108950 10.55513720 4.77421170
7.86848580 7.95020580 4.04346195
3.96306960 9.13056400 3.29427480
19.50338790 12.76479440 7.41471450
16.61779710 11.61033460 7.45399395
17.99750970 15.50460580 7.41218580
7.92741210 9.81373840 4.14656865
4.90991340 10.72438520 3.55993110
10.66966290 10.80067060 5.28911925
13.33770960 9.50648940 5.29040670
11.10133800 8.45577600 7.15660260
18.32170290 11.48769540 6.70312740
19.42607820 14.49653340 6.74097495
19.22203830 8.43227280 6.64417905
17.27384430 6.40583680 5.58620205
17.12046990 7.32176300 8.51305155
8.30370180 10.47123740 2.67696885
9.12526080 10.22234880 5.21096670
5.64360750 11.24202000 2.14533105
3.84944190 11.94569240 3.96669915
18.23261010 11.65322800 5.05774065
18.90871890 9.99107000 7.06152945
19.30110450 14.27781540 5.08394970
20.85318120 15.32485860 6.97653345
11.70988800 9.53983120 5.91396450
10.22712360 9.21250520 8.43714270
13.97570490 11.11118880 5.36648295
17.86042380 7.38984080 6.91372680
18.17648310 7.69734540 9.81560595
18.32376330 5.15076480 5.02551105
5.96174280 9.98319920 5.65113405
6.54651660 11.57209340 5.13610305
7.53954360 10.87951720 2.21796675
7.71324270 7.48977960 5.03075025
8.82017550 7.56978340 3.64178880
7.06525260 7.61006440 3.37206960
3.16779240 9.25551860 2.54338485
3.49642920 8.77676140 4.22706855
4.63424580 8.33359500 2.94005790
5.08814880 11.70439420 1.49775045
2.99740380 11.69755280 4.35630765
11.16363870 11.19997380 3.94146375
10.63755360 11.97765660 6.20624385
14.06733780 8.46668940 6.08565765
13.40632020 9.15185780 3.83988420
10.15861110 7.47334020 6.55058805
12.28752390 7.77181280 7.74300090
9.27895530 9.54201800 8.27106165
10.70737860 9.82163380 9.09617220
14.68856220 11.39445760 4.69585875
14.14183590 11.55010700 6.26979705
19.37387130 12.79221860 8.51042880
20.52515220 12.39033620 7.22819490
18.60939390 12.49522640 4.72492740
16.61605560 11.41736320 8.53621680
15.97572540 10.85680720 6.97531890
16.17359280 12.60372840 7.27717740
17.97507150 16.51299740 6.97159065
18.05949480 15.61507200 8.50634265
17.03489250 15.02205380 7.18535430
19.53753180 15.02712940 4.51473405
20.86404270 16.02390720 7.64711505
19.56689190 8.33233020 5.19263850
20.39738070 8.02513040 7.46587920
16.02078300 5.76543360 6.07858170
17.02835130 7.26184540 4.39229175
16.00310790 8.30845240 8.60741400
16.60597650 5.93219960 8.68686300
18.37381530 8.66948180 10.03896660
18.98764950 7.11667680 10.01337960
19.06191090 5.37158780 4.36132530
18.60891000 4.39372580 5.64311280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.1449373E+04 (-0.4420069E+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 = 14401.46686240
-Hartree energ DENC = -19919.42730630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93154299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00999376
eigenvalues EBANDS = -1102.45851397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.37253106 eV
energy without entropy = 1449.36253731 energy(sigma->0) = 1449.36919981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224240E+04 (-0.1149426E+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 = 14401.46686240
-Hartree energ DENC = -19919.42730630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93154299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05501704
eigenvalues EBANDS = -2326.74337182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.13269650 eV
energy without entropy = 225.07767946 energy(sigma->0) = 225.11435748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875617E+03 (-0.5842628E+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 = 14401.46686240
-Hartree energ DENC = -19919.42730630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93154299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02192557
eigenvalues EBANDS = -2914.27198476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42900791 eV
energy without entropy = -362.45093348 energy(sigma->0) = -362.43631644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7087973E+02 (-0.7061946E+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 = 14401.46686240
-Hartree energ DENC = -19919.42730630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93154299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925837
eigenvalues EBANDS = -2985.16904608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30873644 eV
energy without entropy = -433.34799480 energy(sigma->0) = -433.32182256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586822E+01 (-0.1584390E+01)
number of electron 184.0000079 magnetization
augmentation part 8.2837996 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -19919.42730630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93154299
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950001
eigenvalues EBANDS = -2986.75610940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89555812 eV
energy without entropy = -434.93505812 energy(sigma->0) = -434.90872479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586924E+02 (-0.1475888E+02)
number of electron 184.0000065 magnetization
augmentation part 6.3909341 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20347.74556342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20979959
PAW double counting = 10122.73064542 -9977.23720578
entropy T*S EENTRO = 0.04830785
eigenvalues EBANDS = -2532.74087272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02632107 eV
energy without entropy = -389.07462892 energy(sigma->0) = -389.04242369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448360E+01 (-0.1354399E+01)
number of electron 184.0000063 magnetization
augmentation part 6.0990381 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20490.68473438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40452767
PAW double counting = 15018.12800242 -14873.35617500
entropy T*S EENTRO = 0.02830993
eigenvalues EBANDS = -2393.80645932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57796066 eV
energy without entropy = -385.60627059 energy(sigma->0) = -385.58739730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460998E+01 (-0.2278116E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1953986 magnetization
Broyden mixing:
rms(total) = 0.43600E+00 rms(broyden)= 0.43592E+00
rms(prec ) = 0.45530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.2673 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20564.00075708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36949719
PAW double counting = 17229.66679545 -17085.10467404
entropy T*S EENTRO = 0.03512379
eigenvalues EBANDS = -2322.79151582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11696251 eV
energy without entropy = -384.15208631 energy(sigma->0) = -384.12867044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5418048E+00 (-0.1636673E+00)
number of electron 184.0000063 magnetization
augmentation part 6.1681887 magnetization
Broyden mixing:
rms(total) = 0.12976E+00 rms(broyden)= 0.12962E+00
rms(prec ) = 0.14808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.2898 1.1061 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20646.41615514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53391692
PAW double counting = 18917.56468616 -18773.30970099
entropy T*S EENTRO = 0.01839933
eigenvalues EBANDS = -2243.67487202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57515775 eV
energy without entropy = -383.59355708 energy(sigma->0) = -383.58129086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7955071E-01 (-0.1698225E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1589357 magnetization
Broyden mixing:
rms(total) = 0.90308E-01 rms(broyden)= 0.90254E-01
rms(prec ) = 0.10695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.2897 1.1813 0.9742 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20663.97271550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99515945
PAW double counting = 18986.88496513 -18842.60132954
entropy T*S EENTRO = 0.03551443
eigenvalues EBANDS = -2226.54576901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49560704 eV
energy without entropy = -383.53112147 energy(sigma->0) = -383.50744518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3428611E-01 (-0.8139622E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1566275 magnetization
Broyden mixing:
rms(total) = 0.62094E-01 rms(broyden)= 0.61996E-01
rms(prec ) = 0.77763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.1401 1.7212 1.0508 1.0508 0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20677.99204263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26776011
PAW double counting = 19003.12798508 -18858.79882411
entropy T*S EENTRO = 0.04336505
eigenvalues EBANDS = -2212.81813243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46132093 eV
energy without entropy = -383.50468597 energy(sigma->0) = -383.47577594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1742777E-01 (-0.1933241E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1530885 magnetization
Broyden mixing:
rms(total) = 0.65848E-01 rms(broyden)= 0.65666E-01
rms(prec ) = 0.79572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.1856 1.7019 0.9944 0.9944 0.9944 0.9944 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20693.67277454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53184775
PAW double counting = 18982.93807815 -18838.55980043
entropy T*S EENTRO = 0.04598343
eigenvalues EBANDS = -2197.43579551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44389316 eV
energy without entropy = -383.48987659 energy(sigma->0) = -383.45922097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6877349E-02 (-0.9757926E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1500205 magnetization
Broyden mixing:
rms(total) = 0.65734E-01 rms(broyden)= 0.65502E-01
rms(prec ) = 0.78737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.3359 2.3359 1.1433 1.1433 0.9553 0.7248 0.7248 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20701.14127590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66972968
PAW double counting = 18987.30118043 -18842.91138097
entropy T*S EENTRO = 0.04612611
eigenvalues EBANDS = -2190.10996316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43701581 eV
energy without entropy = -383.48314192 energy(sigma->0) = -383.45239118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5599018E-02 (-0.9681380E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1526004 magnetization
Broyden mixing:
rms(total) = 0.73211E-01 rms(broyden)= 0.72920E-01
rms(prec ) = 0.82342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.6172 2.6172 1.0952 1.0952 0.9233 0.9182 0.9182 0.3471 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20716.55793224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89325233
PAW double counting = 18967.44046506 -18823.00976283
entropy T*S EENTRO = 0.04795952
eigenvalues EBANDS = -2174.95396663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43141679 eV
energy without entropy = -383.47937631 energy(sigma->0) = -383.44740329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6677873E-02 (-0.3294322E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1504880 magnetization
Broyden mixing:
rms(total) = 0.28783E-01 rms(broyden)= 0.28600E-01
rms(prec ) = 0.36159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.2137 2.5281 0.9609 0.9609 1.0688 1.0688 1.0099 0.6490 0.3071 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20727.12208017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04072283
PAW double counting = 18950.99709769 -18806.54827465
entropy T*S EENTRO = 0.04678515
eigenvalues EBANDS = -2164.54755777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42473892 eV
energy without entropy = -383.47152407 energy(sigma->0) = -383.44033397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3952526E-02 (-0.6673298E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1485314 magnetization
Broyden mixing:
rms(total) = 0.16153E-01 rms(broyden)= 0.16126E-01
rms(prec ) = 0.21881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
3.4873 2.4770 1.2630 1.2630 0.9199 0.9199 0.9742 0.9742 0.7261 0.3059
0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20736.75205176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15688110
PAW double counting = 18935.81283743 -18791.35277710
entropy T*S EENTRO = 0.04691470
eigenvalues EBANDS = -2155.04906382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42869144 eV
energy without entropy = -383.47560615 energy(sigma->0) = -383.44432968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1123420E-01 (-0.8087135E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1472656 magnetization
Broyden mixing:
rms(total) = 0.24150E-01 rms(broyden)= 0.24048E-01
rms(prec ) = 0.27810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
3.6559 2.4662 1.3072 1.3072 0.9427 0.9427 1.0729 0.9027 0.7340 0.7340
0.3066 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20744.30036351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21157046
PAW double counting = 18927.12811538 -18782.66777609
entropy T*S EENTRO = 0.04931716
eigenvalues EBANDS = -2147.56935703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43992564 eV
energy without entropy = -383.48924280 energy(sigma->0) = -383.45636469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6168135E-02 (-0.3451207E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1474501 magnetization
Broyden mixing:
rms(total) = 0.12485E-01 rms(broyden)= 0.12471E-01
rms(prec ) = 0.15314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
3.7996 2.4857 1.3785 1.3785 1.0126 1.0126 0.9778 0.9778 0.7949 0.7949
0.7282 0.3061 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20748.29800875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22968023
PAW double counting = 18923.74891502 -18779.28680297
entropy T*S EENTRO = 0.05097677
eigenvalues EBANDS = -2143.59942206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44609377 eV
energy without entropy = -383.49707054 energy(sigma->0) = -383.46308603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5315370E-02 (-0.1554827E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1476952 magnetization
Broyden mixing:
rms(total) = 0.11150E-01 rms(broyden)= 0.11146E-01
rms(prec ) = 0.13308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
4.2355 2.4833 2.1404 1.1014 1.1014 1.1320 1.0114 1.0114 0.8621 0.8621
0.6655 0.6655 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20750.75798876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23448784
PAW double counting = 18921.94371995 -18777.48043777
entropy T*S EENTRO = 0.05070331
eigenvalues EBANDS = -2141.15046171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45140914 eV
energy without entropy = -383.50211246 energy(sigma->0) = -383.46831025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5896149E-02 (-0.1206880E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1473820 magnetization
Broyden mixing:
rms(total) = 0.12039E-01 rms(broyden)= 0.12030E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
5.0708 2.6018 2.4848 1.0527 1.0527 1.2013 1.0332 1.0332 0.9059 0.9059
0.7273 0.7273 0.6460 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20753.93510167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24852774
PAW double counting = 18921.98001735 -18777.51679429
entropy T*S EENTRO = 0.05005945
eigenvalues EBANDS = -2137.99258188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45730529 eV
energy without entropy = -383.50736475 energy(sigma->0) = -383.47399178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2096800E-02 (-0.2064796E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1476636 magnetization
Broyden mixing:
rms(total) = 0.51686E-02 rms(broyden)= 0.51268E-02
rms(prec ) = 0.65230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
5.6596 2.7739 2.4662 1.1701 1.1701 1.2103 1.0616 1.0616 0.8939 0.8939
0.7405 0.7405 0.6402 0.6402 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20755.72752103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25701581
PAW double counting = 18920.13476746 -18775.67096409
entropy T*S EENTRO = 0.05090530
eigenvalues EBANDS = -2136.21217355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45940209 eV
energy without entropy = -383.51030740 energy(sigma->0) = -383.47637053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4602571E-02 (-0.4050638E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1474623 magnetization
Broyden mixing:
rms(total) = 0.53345E-02 rms(broyden)= 0.53284E-02
rms(prec ) = 0.63046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
6.0458 2.8600 2.3997 1.3067 1.3067 0.9495 0.9495 1.1789 0.9194 0.9194
0.7090 0.7090 0.8574 0.8574 0.6919 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20756.98008582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25742473
PAW double counting = 18922.45676782 -18777.99276868
entropy T*S EENTRO = 0.05078740
eigenvalues EBANDS = -2134.96469811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46400466 eV
energy without entropy = -383.51479206 energy(sigma->0) = -383.48093380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4073930E-02 (-0.1857447E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1473952 magnetization
Broyden mixing:
rms(total) = 0.32218E-02 rms(broyden)= 0.32099E-02
rms(prec ) = 0.38423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
6.8439 3.3242 2.2754 2.2754 1.0079 1.0079 1.1453 1.1453 0.9488 0.9488
0.8405 0.8405 0.8811 0.7416 0.7416 0.7297 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20757.63775877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25266617
PAW double counting = 18925.00132011 -18780.53629510
entropy T*S EENTRO = 0.05044278
eigenvalues EBANDS = -2134.30702179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46807859 eV
energy without entropy = -383.51852138 energy(sigma->0) = -383.48489286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4892910E-02 (-0.4791170E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1473518 magnetization
Broyden mixing:
rms(total) = 0.45348E-02 rms(broyden)= 0.45200E-02
rms(prec ) = 0.50285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
6.9905 3.5007 2.3970 2.3970 1.2937 1.2937 0.8803 0.8803 1.0691 1.0691
0.9068 0.9068 0.9715 0.7362 0.7362 0.7037 0.7037 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.34389720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24454145
PAW double counting = 18928.19452702 -18783.72885908
entropy T*S EENTRO = 0.05003491
eigenvalues EBANDS = -2133.59788661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47297150 eV
energy without entropy = -383.52300642 energy(sigma->0) = -383.48964981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1220317E-02 (-0.3891101E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1474100 magnetization
Broyden mixing:
rms(total) = 0.20267E-02 rms(broyden)= 0.20051E-02
rms(prec ) = 0.22566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
7.4236 3.6447 2.4066 2.4066 0.8528 0.8528 1.1091 1.1091 0.9866 0.9866
1.1644 1.0341 1.0341 0.7342 0.7342 0.7771 0.7771 0.7174 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.47726316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24334565
PAW double counting = 18927.71992075 -18783.25410177
entropy T*S EENTRO = 0.05050113
eigenvalues EBANDS = -2133.46516242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47419182 eV
energy without entropy = -383.52469295 energy(sigma->0) = -383.49102553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5728124E-03 (-0.2696831E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1473005 magnetization
Broyden mixing:
rms(total) = 0.98141E-03 rms(broyden)= 0.98060E-03
rms(prec ) = 0.11656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
7.8026 4.2343 2.5557 2.5557 1.6824 1.1444 1.1444 1.3072 0.8409 0.8409
0.9355 0.9355 0.9962 0.9962 0.9277 0.7402 0.7402 0.6757 0.6757 0.3063
0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.60309378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24313109
PAW double counting = 18927.61572019 -18783.14998195
entropy T*S EENTRO = 0.05036452
eigenvalues EBANDS = -2133.33947270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47476463 eV
energy without entropy = -383.52512915 energy(sigma->0) = -383.49155281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1010094E-02 (-0.6377766E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1472116 magnetization
Broyden mixing:
rms(total) = 0.70671E-03 rms(broyden)= 0.70358E-03
rms(prec ) = 0.83118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
7.9248 4.6922 2.5872 2.5872 2.0231 1.1509 1.1509 0.8374 0.8374 1.2135
0.9327 0.9327 0.9728 0.9728 0.9856 0.7379 0.7379 0.3063 0.3063 0.7379
0.7379 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.68479322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24193873
PAW double counting = 18927.57653094 -18783.11089597
entropy T*S EENTRO = 0.05032726
eigenvalues EBANDS = -2133.25745046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47577473 eV
energy without entropy = -383.52610198 energy(sigma->0) = -383.49255048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2572141E-03 (-0.1071690E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1472059 magnetization
Broyden mixing:
rms(total) = 0.45247E-03 rms(broyden)= 0.45113E-03
rms(prec ) = 0.52694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
8.1800 4.9510 2.6686 2.6686 2.0381 1.5913 1.0954 1.0954 0.8333 0.8333
1.1818 1.1818 0.9094 0.9094 0.3063 0.3063 0.7425 0.7425 1.0116 0.9048
0.9048 0.6858 0.6858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.71609704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24156822
PAW double counting = 18927.39059763 -18782.92504134
entropy T*S EENTRO = 0.05039223
eigenvalues EBANDS = -2133.22601964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47603194 eV
energy without entropy = -383.52642417 energy(sigma->0) = -383.49282935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2155207E-03 (-0.8240070E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1472280 magnetization
Broyden mixing:
rms(total) = 0.35774E-03 rms(broyden)= 0.35709E-03
rms(prec ) = 0.40698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
8.3536 5.4561 2.8474 2.5623 2.1063 1.8129 1.1360 1.1360 0.8378 0.8378
1.0821 1.0821 1.0814 1.0814 0.9217 0.9217 0.7411 0.7411 0.8790 0.8790
0.3063 0.3063 0.6832 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.75500312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24121421
PAW double counting = 18927.09466865 -18782.62903732
entropy T*S EENTRO = 0.05035909
eigenvalues EBANDS = -2133.18701697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47624746 eV
energy without entropy = -383.52660656 energy(sigma->0) = -383.49303383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9459279E-04 (-0.4310066E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1472323 magnetization
Broyden mixing:
rms(total) = 0.17034E-03 rms(broyden)= 0.16969E-03
rms(prec ) = 0.20906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
8.4791 5.5970 3.0555 2.4663 2.1048 2.1048 1.1224 1.1224 0.8376 0.8376
1.2175 1.2175 1.1214 1.1214 0.9258 0.9258 0.9512 0.9512 0.7421 0.7421
0.3063 0.3063 0.7791 0.6884 0.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.76987436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24122557
PAW double counting = 18927.07539791 -18782.60979766
entropy T*S EENTRO = 0.05038384
eigenvalues EBANDS = -2133.17224535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47634206 eV
energy without entropy = -383.52672589 energy(sigma->0) = -383.49313667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6414845E-04 (-0.2818623E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1472317 magnetization
Broyden mixing:
rms(total) = 0.18943E-03 rms(broyden)= 0.18921E-03
rms(prec ) = 0.21353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
8.5688 5.9545 3.3738 2.6034 2.1731 1.9227 1.6176 1.6176 1.1352 1.1352
0.8378 0.8378 0.3063 0.3063 1.0782 1.0782 0.9371 0.9371 0.9553 0.9553
0.7413 0.7413 0.8182 0.8182 0.6850 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.78559978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24127217
PAW double counting = 18927.09027260 -18782.62467821
entropy T*S EENTRO = 0.05038355
eigenvalues EBANDS = -2133.15662453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47640620 eV
energy without entropy = -383.52678976 energy(sigma->0) = -383.49320072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3506223E-04 (-0.1233492E-06)
number of electron 184.0000063 magnetization
augmentation part 6.1472259 magnetization
Broyden mixing:
rms(total) = 0.13401E-03 rms(broyden)= 0.13386E-03
rms(prec ) = 0.14849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
8.6654 6.2306 3.6225 2.4515 2.2053 1.8939 1.8939 1.1374 1.1374 0.8379
0.8379 1.2945 1.2945 0.3063 0.3063 1.1175 1.0519 1.0519 0.9283 0.9283
0.7418 0.7418 0.9387 0.9387 0.7989 0.6863 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.79291156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24127108
PAW double counting = 18927.11278219 -18782.64720924
entropy T*S EENTRO = 0.05037544
eigenvalues EBANDS = -2133.14931717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47644127 eV
energy without entropy = -383.52681671 energy(sigma->0) = -383.49323308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1184903E-04 (-0.5085863E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1472283 magnetization
Broyden mixing:
rms(total) = 0.60939E-04 rms(broyden)= 0.60747E-04
rms(prec ) = 0.71858E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
8.7674 6.6212 4.1424 2.5005 2.5005 1.9719 1.9719 1.5419 1.5419 1.1373
1.1373 0.8379 0.8379 0.3063 0.3063 0.9294 0.9294 1.0913 1.0913 0.7418
0.7418 1.0081 1.0081 0.9009 0.9009 0.8233 0.6867 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.79538270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24122740
PAW double counting = 18927.10165028 -18782.63606664
entropy T*S EENTRO = 0.05037815
eigenvalues EBANDS = -2133.14682761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47645312 eV
energy without entropy = -383.52683127 energy(sigma->0) = -383.49324583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1172632E-04 (-0.4871114E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1472321 magnetization
Broyden mixing:
rms(total) = 0.42008E-04 rms(broyden)= 0.41843E-04
rms(prec ) = 0.47527E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
8.8689 6.8350 4.4561 2.7742 2.3507 2.3507 1.6430 1.4472 1.4472 1.1322
1.1322 0.8379 0.8379 0.3063 0.3063 0.9309 0.9309 0.7417 0.7417 1.0921
1.0921 1.0849 1.0849 0.9677 0.9677 0.8295 0.8295 0.6866 0.6866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.79873971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24122077
PAW double counting = 18927.09176537 -18782.62616967
entropy T*S EENTRO = 0.05037595
eigenvalues EBANDS = -2133.14348555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47646484 eV
energy without entropy = -383.52684079 energy(sigma->0) = -383.49325682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3265821E-05 (-0.1751138E-07)
number of electron 184.0000063 magnetization
augmentation part 6.1472321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14401.46686240
-Hartree energ DENC = -20758.79960813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24120892
PAW double counting = 18927.10176780 -18782.63617419
entropy T*S EENTRO = 0.05037615
eigenvalues EBANDS = -2133.14260665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47646811 eV
energy without entropy = -383.52684426 energy(sigma->0) = -383.49326016
--------------------------------------------------------------------------------------------------------
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 -57.5801 2 -57.4210 3 -57.9643 4 -57.6535 5 -57.5616
6 -58.0327 7 -93.0624 8 -93.5176 9 -93.0472 10 -92.7833
11 -92.7679 12 -93.1794 13 -93.5848 14 -93.1348 15 -92.8187
16 -92.7877 17 -79.3658 18 -79.7079 19 -80.4287 20 -80.2414
21 -79.5281 22 -79.8197 23 -80.5090 24 -80.3006 25 -71.9714
26 -72.2212 27 -72.2334 28 -71.9354 29 -72.1506 30 -72.3276
31 -41.6977 32 -41.6023 33 -43.4076 34 -41.2167 35 -41.1726
36 -41.2771 37 -41.7614 38 -41.7987 39 -41.7311 40 -44.7501
41 -44.6847 42 -39.7432 43 -39.7272 44 -39.7021 45 -39.7507
46 -39.7193 47 -39.8001 48 -42.9173 49 -42.9319 50 -42.8858
51 -42.9504 52 -41.7787 53 -41.6922 54 -43.5593 55 -41.3975
56 -41.3436 57 -41.4799 58 -41.8288 59 -41.8553 60 -41.8031
61 -44.8299 62 -44.7469 63 -39.9138 64 -39.8470 65 -39.8381
66 -39.8269 67 -39.7310 68 -39.7921 69 -42.9103 70 -42.9158
71 -43.0333 72 -43.0485
E-fermi : -5.1805 XC(G=0): -1.0312 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0712 2.00000
2 -25.0029 2.00000
3 -24.5223 2.00000
4 -24.4466 2.00000
5 -24.1709 2.00000
6 -24.0581 2.00000
7 -23.6620 2.00000
8 -23.5271 2.00000
9 -20.5125 2.00000
10 -20.5119 2.00000
11 -20.3316 2.00000
12 -20.3194 2.00000
13 -19.5444 2.00000
14 -19.5287 2.00000
15 -17.3090 2.00000
16 -17.2254 2.00000
17 -16.8228 2.00000
18 -16.6971 2.00000
19 -16.4153 2.00000
20 -16.2725 2.00000
21 -13.7223 2.00000
22 -13.5897 2.00000
23 -13.3785 2.00000
24 -13.2238 2.00000
25 -12.8003 2.00000
26 -12.7579 2.00000
27 -12.5695 2.00000
28 -12.5083 2.00000
29 -12.2689 2.00000
30 -12.1264 2.00000
31 -11.7120 2.00000
32 -11.6153 2.00000
33 -11.4413 2.00000
34 -11.3481 2.00000
35 -11.3090 2.00000
36 -11.2983 2.00000
37 -10.5648 2.00000
38 -10.5140 2.00000
39 -10.2565 2.00000
40 -10.1724 2.00000
41 -10.0215 2.00000
42 -9.9219 2.00000
43 -9.8628 2.00000
44 -9.7819 2.00000
45 -9.6588 2.00000
46 -9.6419 2.00000
47 -9.5510 2.00000
48 -9.5067 2.00000
49 -9.4436 2.00000
50 -9.3846 2.00000
51 -9.2942 2.00000
52 -9.1994 2.00000
53 -9.1567 2.00000
54 -9.0959 2.00000
55 -9.0770 2.00000
56 -8.9339 2.00000
57 -8.8160 2.00000
58 -8.7089 2.00000
59 -8.6375 2.00000
60 -8.6365 2.00000
61 -8.4786 2.00000
62 -8.4405 2.00000
63 -8.2223 2.00000
64 -8.1810 2.00000
65 -8.1110 2.00000
66 -8.0665 2.00000
67 -7.9207 2.00000
68 -7.9194 2.00000
69 -7.8645 2.00000
70 -7.7872 2.00000
71 -7.5301 2.00000
72 -7.4637 2.00000
73 -7.4395 2.00000
74 -7.3482 2.00000
75 -7.1984 2.00000
76 -7.1100 2.00000
77 -7.0652 2.00000
78 -7.0330 2.00000
79 -6.8832 2.00000
80 -6.8470 2.00000
81 -6.7796 2.00000
82 -6.7249 2.00000
83 -6.7111 2.00000
84 -6.5603 2.00000
85 -6.1013 2.00000
86 -6.0510 2.00000
87 -5.9442 2.00000
88 -5.8864 2.00001
89 -5.3916 2.05994
90 -5.3911 2.05958
91 -5.3402 1.97933
92 -5.3153 1.90114
93 -0.8340 -0.00000
94 -0.7623 -0.00000
95 -0.3737 -0.00000
96 -0.3131 -0.00000
97 -0.1975 -0.00000
98 -0.1079 -0.00000
99 -0.0466 -0.00000
100 -0.0159 -0.00000
101 0.1499 0.00000
102 0.2515 0.00000
103 0.2853 0.00000
104 0.3408 0.00000
105 0.3857 0.00000
106 0.4078 0.00000
107 0.5234 0.00000
108 0.5355 0.00000
109 0.5590 0.00000
110 0.6143 0.00000
111 0.6491 0.00000
112 0.6702 0.00000
113 0.6796 0.00000
114 0.7042 0.00000
115 0.7538 0.00000
116 0.7825 0.00000
117 0.8054 0.00000
118 0.8212 0.00000
119 0.8400 0.00000
120 0.8575 0.00000
121 0.9115 0.00000
122 0.9234 0.00000
123 0.9375 0.00000
124 1.0518 0.00000
125 1.0667 0.00000
126 1.0844 0.00000
127 1.0960 0.00000
128 1.1179 0.00000
129 1.1628 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 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 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4989.39052 3986.18661 5425.87694 644.15371 -455.81737 1346.44675
Hartree 6967.63909 6119.23580 7671.92526 545.64863 -384.48102 1297.79841
E(xc) -723.83715 -724.13517 -723.92744 0.26519 -0.29965 -0.07508
Local -13948.29262-12094.54722-15065.40673 -1182.29866 818.78210 -2646.36197
n-local -65.31673 -62.83805 -64.63620 -0.02977 -0.16917 -1.27364
augment 10.94330 10.19499 10.07425 -0.35515 1.45545 -0.05216
Kinetic 2746.24519 2742.11979 2722.07696 -6.96313 20.56459 4.00735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4656501 -11.0205053 -11.2542137 0.4208179 0.0349307 0.4896646
in kB -1.8630919 -1.9618671 -2.0034718 0.0749139 0.0062184 0.0871699
external PRESSURE = -1.9428103 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 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.327E+01 0.287E-04 -.313E-05 0.420E-04
0.567E+02 0.183E+03 0.275E+02 -.564E+02 -.180E+03 -.272E+02 -.313E+00 -.302E+01 -.281E+00 0.694E-04 -.135E-04 0.197E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.247E+00 0.732E-05 0.226E-04 0.565E-05
-.130E+03 -.302E+02 -.105E+03 0.128E+03 0.305E+02 0.102E+03 0.264E+01 -.228E+00 0.258E+01 -.265E-04 0.409E-04 -.584E-05
0.721E+02 -.607E+02 -.957E+02 -.693E+02 0.601E+02 0.946E+02 -.284E+01 0.586E+00 0.118E+01 -.131E-03 0.648E-04 -.459E-04
0.531E+02 -.150E+03 -.630E+02 -.509E+02 0.149E+03 0.618E+02 -.220E+01 0.166E+01 0.124E+01 -.167E-04 -.618E-04 0.438E-04
0.831E+02 0.549E+02 -.113E+01 -.853E+02 -.567E+02 -.428E+00 0.219E+01 0.181E+01 0.156E+01 0.843E-04 -.445E-05 0.295E-04
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.259E+02 0.232E+02 0.156E+00 0.287E+01 -.166E+01 0.387E-04 -.120E-04 0.707E-05
-.235E+02 -.159E+03 0.261E+02 0.251E+02 0.162E+03 -.274E+02 -.162E+01 -.242E+01 0.124E+01 0.172E-03 -.801E-04 0.689E-04
-.477E+02 0.967E+02 0.765E+02 0.492E+02 -.975E+02 -.774E+02 -.160E+01 0.802E+00 0.826E+00 -.792E-04 0.208E-03 0.803E-04
0.166E+02 0.163E+03 -.765E+02 -.168E+02 -.165E+03 0.778E+02 0.198E+00 0.217E+01 -.132E+01 0.114E-03 0.740E-04 -.206E-03
-.365E+02 -.505E+02 -.467E+02 0.347E+02 0.533E+02 0.473E+02 0.175E+01 -.281E+01 -.626E+00 -.544E-04 0.943E-04 -.528E-04
-.411E+02 -.894E+02 -.560E+02 0.391E+02 0.890E+02 0.586E+02 0.200E+01 0.408E+00 -.263E+01 -.636E-04 -.585E-04 0.110E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.198E+01 0.223E+01 0.150E+01 0.146E-03 0.798E-04 -.117E-03
0.530E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.185E+01 0.334E+00 0.158E+01 -.144E-03 0.358E-04 -.485E-04
0.747E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.138E+01 0.187E+00 -.205E+01 -.158E-03 0.147E-04 -.769E-04
-.864E+02 -.639E+02 0.261E+03 0.122E+03 0.609E+02 -.272E+03 -.359E+02 0.298E+01 0.105E+02 0.111E-03 -.248E-04 0.590E-05
0.751E+02 -.562E+02 -.103E+03 -.820E+02 0.534E+02 0.121E+03 0.694E+01 0.283E+01 -.176E+02 0.147E-03 -.315E-04 0.760E-04
0.640E+02 -.111E+03 0.243E+03 -.303E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.460E-04 -.553E-04 -.289E-04
0.233E+03 -.228E+03 -.521E+02 -.217E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.846E+01 -.557E-05 -.500E-04 0.106E-03
-.318E+02 0.210E+02 0.292E+03 0.160E+02 -.496E+02 -.311E+03 0.157E+02 0.286E+02 0.184E+02 -.641E-04 0.435E-04 -.549E-04
-.207E+03 0.462E+02 -.832E+02 0.213E+03 -.445E+02 0.978E+02 -.534E+01 -.167E+01 -.146E+02 0.168E-04 0.140E-03 -.130E-03
-.861E+02 -.119E+03 0.251E+03 0.757E+02 0.857E+02 -.256E+03 0.105E+02 0.329E+02 0.560E+01 -.229E-04 -.392E-04 -.526E-04
-.309E+03 -.172E+03 -.278E+02 0.335E+03 0.158E+03 0.439E+01 -.264E+02 0.139E+02 0.234E+02 -.121E-03 -.613E-04 0.792E-04
-.568E+01 0.501E+02 -.693E+01 0.552E+01 -.517E+02 0.740E+01 0.160E+00 0.159E+01 -.493E+00 0.129E-03 0.781E-04 -.231E-04
0.970E+02 0.413E+02 -.203E+03 -.958E+02 -.565E+02 0.206E+03 -.112E+01 0.152E+02 -.317E+01 0.400E-04 0.102E-03 -.851E-04
0.130E+02 -.122E+03 0.713E+02 -.272E+02 0.123E+03 -.766E+02 0.142E+02 -.783E+00 0.525E+01 -.222E-03 0.816E-04 -.264E-04
-.394E+02 0.129E+03 -.544E-01 0.383E+02 -.130E+03 0.524E+00 0.112E+01 0.642E+00 -.436E+00 -.615E-04 0.198E-04 -.237E-03
-.678E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.531E+01 -.604E+01 0.907E-04 0.604E-04 -.162E-03
-.728E+02 0.183E+03 0.100E+03 0.589E+02 -.184E+03 -.106E+03 0.139E+02 0.115E+01 0.591E+01 0.534E-04 0.404E-04 0.713E-04
0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.180E-05 0.152E-05 0.186E-04
0.899E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.710E-05 -.580E-07 0.150E-04
0.451E+02 -.468E+02 0.772E+02 -.512E+02 0.502E+02 -.812E+02 0.612E+01 -.339E+01 0.392E+01 0.160E-04 -.806E-05 0.133E-06
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.719E+00 0.229E+01 -.482E+01 0.195E-04 -.390E-05 0.711E-05
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.202E-04 -.657E-05 0.757E-05
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.132E-04 -.722E-05 -.248E-05
0.717E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.520E-05 0.535E-05 -.964E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.328E-05 0.459E-05 0.192E-04
0.287E+01 0.677E+02 0.277E+02 0.380E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.118E-04 -.275E-05 -.533E-05
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 0.141E-04 -.142E-04 -.167E-06
0.113E+03 0.384E+00 -.449E+02 -.120E+03 -.226E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 -.202E-04 -.105E-04 0.279E-04
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 0.290E-04 -.734E-05 0.269E-04
0.830E+01 -.627E+02 -.272E+02 -.836E+01 0.651E+02 0.291E+02 0.555E-01 -.244E+01 -.189E+01 0.276E-04 -.185E-04 0.164E-05
-.124E+02 0.410E+02 -.863E+01 0.139E+02 -.431E+02 0.102E+02 -.149E+01 0.211E+01 -.160E+01 -.408E-04 0.371E-04 -.155E-04
-.637E+01 0.231E+02 0.567E+02 0.648E+01 -.238E+02 -.596E+02 -.133E+00 0.737E+00 0.298E+01 -.149E-04 0.299E-04 0.452E-04
0.262E+02 0.599E+02 -.162E+01 -.281E+02 -.620E+02 0.368E+00 0.194E+01 0.205E+01 0.125E+01 0.162E-04 0.552E-05 -.189E-04
-.165E+02 0.440E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.146E+01 -.123E+01 -.200E-05 0.186E-04 -.364E-04
0.862E+02 -.191E+02 -.261E+02 -.929E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.113E+01 -.591E-04 0.365E-04 -.215E-04
-.184E+02 -.433E+02 -.787E+02 0.218E+02 0.475E+02 0.834E+02 -.338E+01 -.421E+01 -.472E+01 0.386E-04 0.604E-04 0.272E-04
-.416E+02 -.374E+02 0.689E+02 0.465E+02 0.395E+02 -.736E+02 -.495E+01 -.204E+01 0.478E+01 -.111E-03 -.274E-04 0.844E-04
0.175E+01 -.543E+02 -.595E+02 -.687E+00 0.574E+02 0.658E+02 -.110E+01 -.316E+01 -.636E+01 -.451E-04 -.513E-04 -.109E-03
-.207E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.580E+00 -.866E-01 -.523E+01 -.900E-05 0.154E-04 -.369E-05
-.941E+02 0.160E+02 -.775E+01 0.990E+02 -.178E+02 0.691E+01 -.490E+01 0.182E+01 0.847E+00 -.123E-04 0.757E-05 -.441E-05
-.371E+02 -.625E+02 0.751E+02 0.401E+02 0.694E+02 -.780E+02 -.303E+01 -.683E+01 0.293E+01 -.125E-04 -.107E-04 0.142E-05
0.136E+02 -.478E+01 -.821E+02 -.137E+02 0.382E+01 0.875E+02 0.614E-01 0.975E+00 -.530E+01 -.284E-04 0.288E-04 -.632E-05
0.389E+02 0.252E+02 0.392E+01 -.420E+02 -.290E+02 -.624E+01 0.317E+01 0.375E+01 0.236E+01 -.523E-04 0.203E-04 -.272E-04
0.397E+02 -.661E+02 -.104E+02 -.418E+02 0.708E+02 0.962E+01 0.216E+01 -.477E+01 0.835E+00 -.278E-04 -.521E-05 -.501E-05
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.403E-05 -.308E-04 0.140E-04
0.400E+01 -.356E+02 -.735E+02 -.376E+01 0.362E+02 0.789E+02 -.230E+00 -.558E+00 -.532E+01 -.628E-05 -.135E-04 0.131E-04
0.618E+02 -.152E+02 -.418E+00 -.666E+02 0.128E+02 -.684E+00 0.474E+01 0.232E+01 0.110E+01 -.124E-05 -.139E-04 0.105E-04
-.354E+02 -.891E+02 0.868E+02 0.374E+02 0.954E+02 -.919E+02 -.202E+01 -.628E+01 0.504E+01 -.698E-05 -.162E-04 -.100E-04
-.374E+02 -.903E+02 -.712E+02 0.378E+02 0.963E+02 0.769E+02 -.341E+00 -.605E+01 -.570E+01 -.151E-04 0.232E-05 0.345E-04
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.543E+02 -.721E+00 0.155E+00 0.298E+01 0.224E-04 0.106E-04 -.817E-05
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 0.402E-04 0.252E-05 -.261E-04
0.369E+02 0.444E+02 0.981E-02 -.396E+02 -.457E+02 0.973E+00 0.263E+01 0.134E+01 -.982E+00 -.353E-04 0.415E-05 -.898E-05
0.650E+01 0.173E+01 0.527E+02 -.704E+01 0.663E-01 -.552E+02 0.541E+00 -.179E+01 0.249E+01 -.235E-04 0.163E-04 0.833E-05
0.363E+02 -.228E+01 -.284E+02 -.387E+02 0.427E+01 0.286E+02 0.232E+01 -.201E+01 -.196E+00 -.537E-04 0.310E-04 -.302E-04
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.604E+02 0.255E+02 0.110E+01 0.286E+01 -.387E+00 -.295E-04 -.237E-04 -.289E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 0.119E-04 0.658E-04 -.932E-06
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.465E+02 -.568E+01 0.413E+01 -.148E+01 0.507E-04 -.220E-04 -.118E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.662E-04 0.259E-04 -.302E-04
-.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.539E+01 -.430E+01 0.255E-04 -.454E-04 0.497E-04
-----------------------------------------------------------------------------------------------
0.385E+02 -.582E+02 -.316E+02 -.995E-13 -.682E-12 0.696E-12 -.385E+02 0.582E+02 0.316E+02 -.627E-04 0.795E-03 -.715E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31109 10.55514 4.77421 -0.008836 0.000676 -0.011466
7.86849 7.95021 4.04346 0.001319 -0.002996 0.001395
3.96307 9.13056 3.29427 0.000647 0.002485 -0.002001
19.50339 12.76479 7.41471 0.019594 0.000173 0.006931
16.61780 11.61033 7.45399 0.015340 0.014808 -0.002351
17.99751 15.50461 7.41219 0.001727 -0.006297 -0.003484
7.92741 9.81374 4.14657 -0.003046 0.000622 0.004619
4.90991 10.72439 3.55993 0.002713 0.004643 0.001756
10.66966 10.80067 5.28912 0.011482 0.002070 0.003579
13.33771 9.50649 5.29041 -0.016887 0.000669 -0.034927
11.10134 8.45578 7.15660 0.004379 0.008924 -0.005663
18.32170 11.48770 6.70313 -0.011102 0.012357 -0.002439
19.42608 14.49653 6.74097 0.008747 -0.008257 -0.005753
19.22204 8.43227 6.64418 0.001099 0.000170 -0.006773
17.27384 6.40584 5.58620 -0.000960 -0.011318 -0.010787
17.12047 7.32176 8.51305 -0.008663 -0.003456 -0.033938
8.30370 10.47124 2.67697 -0.005999 -0.009335 -0.007351
9.12526 10.22235 5.21097 -0.000591 0.006061 -0.001824
5.64361 11.24202 2.14533 -0.007021 0.005464 -0.005991
3.84944 11.94569 3.96670 -0.007825 -0.003619 0.006389
18.23261 11.65323 5.05774 -0.010665 0.000468 0.027248
18.90872 9.99107 7.06153 0.023279 -0.003860 0.008403
19.30110 14.27782 5.08395 0.006920 0.004618 0.006875
20.85318 15.32486 6.97653 0.003808 0.007319 -0.012524
11.70989 9.53983 5.91396 -0.000537 0.010196 -0.018332
10.22712 9.21251 8.43714 0.007566 -0.005117 -0.000457
13.97570 11.11119 5.36648 -0.037911 -0.034131 -0.024747
17.86042 7.38984 6.91373 -0.004832 0.010841 0.032800
18.17648 7.69735 9.81561 0.018029 0.012914 0.022780
18.32376 5.15076 5.02551 -0.008940 0.004131 0.009666
5.96174 9.98320 5.65113 0.003056 0.002434 0.000856
6.54652 11.57209 5.13610 0.002494 -0.003544 -0.003401
7.53954 10.87952 2.21797 0.003401 -0.007142 0.001847
7.71324 7.48978 5.03075 -0.003136 -0.001410 -0.002560
8.82018 7.56978 3.64179 -0.005945 -0.004291 0.002694
7.06525 7.61006 3.37207 0.000606 -0.004207 0.002223
3.16779 9.25552 2.54338 -0.000654 0.000543 -0.000590
3.49643 8.77676 4.22707 -0.002355 0.000549 0.002399
4.63425 8.33360 2.94006 -0.003238 -0.002934 0.000501
5.08815 11.70439 1.49775 0.001134 -0.001772 0.006194
2.99740 11.69755 4.35631 0.006678 -0.004430 -0.000841
11.16364 11.19997 3.94146 -0.008786 -0.000318 0.007110
10.63755 11.97766 6.20624 -0.003888 -0.011490 -0.005669
14.06734 8.46669 6.08566 -0.001756 0.022333 -0.017681
13.40632 9.15186 3.83988 -0.020077 -0.020636 0.018200
10.15861 7.47334 6.55059 -0.009854 -0.011647 0.002345
12.28752 7.77181 7.74300 -0.002750 -0.001013 0.002830
9.27896 9.54202 8.27106 -0.004996 0.000559 0.001299
10.70738 9.82163 9.09617 -0.010033 -0.001961 -0.004214
14.68856 11.39446 4.69586 -0.010800 0.000425 0.008707
14.14184 11.55011 6.26980 -0.036588 0.022998 -0.048837
19.37387 12.79222 8.51043 0.021607 0.008950 -0.001899
20.52515 12.39034 7.22819 0.027289 0.018495 0.007027
18.60939 12.49523 4.72493 -0.008565 -0.002759 0.005843
16.61606 11.41736 8.53622 0.033361 0.013257 0.027226
15.97573 10.85681 6.97532 0.000670 -0.009112 0.044503
16.17359 12.60373 7.27718 0.013993 -0.038978 0.017188
17.97507 16.51300 6.97159 -0.000325 0.009272 -0.004337
18.05949 15.61507 8.50634 0.004509 0.001281 -0.001790
17.03489 15.02205 7.18535 -0.000173 0.000873 -0.002205
19.53753 15.02713 4.51473 0.002263 0.001190 -0.006296
20.86404 16.02391 7.64712 0.001398 0.016820 0.012788
19.56689 8.33233 5.19264 0.005134 -0.001032 0.000255
20.39738 8.02513 7.46588 0.006450 -0.007507 0.006346
16.02078 5.76543 6.07858 0.000482 0.003016 0.001042
17.02835 7.26185 4.39229 -0.000312 0.006859 -0.005463
16.00311 8.30845 8.60741 0.005909 -0.010930 0.001095
16.60598 5.93220 8.68686 0.005299 -0.001721 -0.000596
18.37382 8.66948 10.03897 -0.004324 0.000509 -0.002018
18.98765 7.11668 10.01338 0.002601 -0.004839 0.000754
19.06191 5.37159 4.36133 0.002222 0.000015 -0.006391
18.60891 4.39373 5.64311 -0.004838 0.002075 -0.008119
-----------------------------------------------------------------------------------
total drift: -0.004859 -0.012931 -0.008885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4764681074 eV
energy without entropy= -383.5268442598 energy(sigma->0) = -383.49326016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 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 0.960 0.266 1.903
10 0.679 0.983 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.233 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 721.656
User time (sec): 649.484
System time (sec): 72.172
Elapsed time (sec): 723.814
Maximum memory used (kb): 1307600.
Average memory used (kb): N/A
Minor page faults: 396790
Major page faults: 0
Voluntary context switches: 12894