iterations/neb0_image04_iter31_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 04:38:37
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 0.397 0.270- 34 1.10 35 1.10 36 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- 56 1.10 57 1.10 55 1.10 12 1.86
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 0.352- 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 1.86 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 1.76
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.523 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 0.265- 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 0.563- 49 1.02 48 1.02 11 1.73
27 0.466 0.556 0.357- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 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- 72 1.02 71 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 0.380 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 0.457 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 0.417- 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 0.570- 5 1.10
56 0.533 0.543 0.466- 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)
0.210406500 0.527754540 0.318286340
0.262309700 0.397462430 0.269654200
0.132137600 0.456527620 0.219670160
0.650206980 0.638307670 0.494271020
0.554098570 0.580585430 0.497322760
0.599885960 0.775240030 0.494062160
0.264265080 0.490642380 0.276461930
0.163707480 0.536215270 0.237382150
0.355678010 0.540073640 0.352684710
0.444516290 0.475305430 0.352404750
0.370065240 0.422763240 0.477198750
0.610792570 0.574475260 0.447001650
0.647542650 0.724871700 0.449297790
0.640717980 0.421622540 0.442923990
0.575754250 0.320306490 0.372337090
0.570647300 0.366076720 0.567432600
0.276787510 0.523416150 0.178385160
0.304180880 0.511154860 0.347424220
0.188127180 0.562127000 0.143038420
0.128335980 0.597233360 0.264595710
0.607593410 0.582712170 0.337362910
0.630374930 0.499564970 0.470751580
0.643404910 0.713872180 0.338856330
0.695070090 0.766314670 0.464980730
0.390333380 0.476978320 0.394257400
0.340929330 0.460593340 0.562568700
0.465536900 0.555638410 0.357211470
0.595314480 0.369542380 0.460932200
0.605882420 0.384910380 0.654384660
0.610727570 0.257555120 0.334984050
0.198761100 0.499170380 0.376771860
0.218269600 0.578600140 0.342407290
0.251352980 0.543952230 0.147883070
0.257119970 0.374431780 0.335455190
0.294024560 0.378446620 0.242869890
0.235533170 0.380499420 0.224866200
0.105626890 0.462796270 0.169616010
0.116568900 0.438858670 0.281875300
0.154490470 0.416643970 0.196067460
0.169625710 0.585225210 0.099932880
0.099963960 0.584806000 0.290499030
0.372144070 0.560015950 0.262856870
0.354607540 0.598876370 0.413829060
0.468938030 0.423440130 0.405638590
0.446820970 0.457316180 0.255887120
0.338641050 0.373619700 0.436755530
0.409621140 0.388578570 0.516226620
0.309299600 0.477080590 0.551433140
0.356908790 0.491085030 0.606454710
0.489592430 0.569545050 0.312908500
0.470933920 0.577599170 0.417497540
0.645819570 0.639636700 0.567277130
0.684280000 0.619655060 0.481840070
0.620237420 0.624727370 0.314964280
0.554042690 0.571071910 0.569574500
0.532875150 0.542622660 0.465512210
0.539197360 0.630043580 0.485319580
0.599137590 0.825691720 0.464691120
0.601960770 0.780785850 0.567006620
0.567785300 0.751143200 0.478967480
0.651232190 0.751370140 0.300875560
0.695436360 0.801271120 0.509810190
0.652206940 0.416638850 0.346155740
0.679904800 0.401252170 0.497729940
0.534000140 0.288312280 0.405170690
0.567575020 0.363123580 0.292744370
0.533394530 0.415368820 0.573850140
0.553527670 0.296578580 0.579068820
0.612414540 0.433460650 0.669174980
0.632889270 0.355858100 0.667527640
0.635355650 0.268584460 0.290626380
0.620228880 0.219674990 0.376063240
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)
0.21040650 0.52775454 0.31828634
0.26230970 0.39746243 0.26965420
0.13213760 0.45652762 0.21967016
0.65020698 0.63830767 0.49427102
0.55409857 0.58058543 0.49732276
0.59988596 0.77524003 0.49406216
0.26426508 0.49064238 0.27646193
0.16370748 0.53621527 0.23738215
0.35567801 0.54007364 0.35268471
0.44451629 0.47530543 0.35240475
0.37006524 0.42276324 0.47719875
0.61079257 0.57447526 0.44700165
0.64754265 0.72487170 0.44929779
0.64071798 0.42162254 0.44292399
0.57575425 0.32030649 0.37233709
0.57064730 0.36607672 0.56743260
0.27678751 0.52341615 0.17838516
0.30418088 0.51115486 0.34742422
0.18812718 0.56212700 0.14303842
0.12833598 0.59723336 0.26459571
0.60759341 0.58271217 0.33736291
0.63037493 0.49956497 0.47075158
0.64340491 0.71387218 0.33885633
0.69507009 0.76631467 0.46498073
0.39033338 0.47697832 0.39425740
0.34092933 0.46059334 0.56256870
0.46553690 0.55563841 0.35721147
0.59531448 0.36954238 0.46093220
0.60588242 0.38491038 0.65438466
0.61072757 0.25755512 0.33498405
0.19876110 0.49917038 0.37677186
0.21826960 0.57860014 0.34240729
0.25135298 0.54395223 0.14788307
0.25711997 0.37443178 0.33545519
0.29402456 0.37844662 0.24286989
0.23553317 0.38049942 0.22486620
0.10562689 0.46279627 0.16961601
0.11656890 0.43885867 0.28187530
0.15449047 0.41664397 0.19606746
0.16962571 0.58522521 0.09993288
0.09996396 0.58480600 0.29049903
0.37214407 0.56001595 0.26285687
0.35460754 0.59887637 0.41382906
0.46893803 0.42344013 0.40563859
0.44682097 0.45731618 0.25588712
0.33864105 0.37361970 0.43675553
0.40962114 0.38857857 0.51622662
0.30929960 0.47708059 0.55143314
0.35690879 0.49108503 0.60645471
0.48959243 0.56954505 0.31290850
0.47093392 0.57759917 0.41749754
0.64581957 0.63963670 0.56727713
0.68428000 0.61965506 0.48184007
0.62023742 0.62472737 0.31496428
0.55404269 0.57107191 0.56957450
0.53287515 0.54262266 0.46551221
0.53919736 0.63004358 0.48531958
0.59913759 0.82569172 0.46469112
0.60196077 0.78078585 0.56700662
0.56778530 0.75114320 0.47896748
0.65123219 0.75137014 0.30087556
0.69543636 0.80127112 0.50981019
0.65220694 0.41663885 0.34615574
0.67990480 0.40125217 0.49772994
0.53400014 0.28831228 0.40517069
0.56757502 0.36312358 0.29274437
0.53339453 0.41536882 0.57385014
0.55352767 0.29657858 0.57906882
0.61241454 0.43346065 0.66917498
0.63288927 0.35585810 0.66752764
0.63535565 0.26858446 0.29062638
0.62022888 0.21967499 0.37606324
position of ions in cartesian coordinates (Angst):
6.31219500 10.55509080 4.77429510
7.86929100 7.94924860 4.04481300
3.96412800 9.13055240 3.29505240
19.50620940 12.76615340 7.41406530
16.62295710 11.61170860 7.45984140
17.99657880 15.50480060 7.41093240
7.92795240 9.81284760 4.14692895
4.91122440 10.72430540 3.56073225
10.67034030 10.80147280 5.29027065
13.33548870 9.50610860 5.28607125
11.10195720 8.45526480 7.15798125
18.32377710 11.48950520 6.70502475
19.42627950 14.49743400 6.73946685
19.22153940 8.43245080 6.64385985
17.27262750 6.40612980 5.58505635
17.11941900 7.32153440 8.51148900
8.30362530 10.46832300 2.67577740
9.12542640 10.22309720 5.21136330
5.64381540 11.24254000 2.14557630
3.85007940 11.94466720 3.96893565
18.22780230 11.65424340 5.06044365
18.91124790 9.99129940 7.06127370
19.30214730 14.27744360 5.08284495
20.85210270 15.32629340 6.97471095
11.71000140 9.53956640 5.91386100
10.22787990 9.21186680 8.43853050
13.96610700 11.11276820 5.35817205
17.85943440 7.39084760 6.91398300
18.17647260 7.69820760 9.81576990
18.32182710 5.15110240 5.02476075
5.96283300 9.98340760 5.65157790
6.54808800 11.57200280 5.13610935
7.54058940 10.87904460 2.21824605
7.71359910 7.48863560 5.03182785
8.82073680 7.56893240 3.64304835
7.06599510 7.60998840 3.37299300
3.16880670 9.25592540 2.54424015
3.49706700 8.77717340 4.22812950
4.63471410 8.33287940 2.94101190
5.08877130 11.70450420 1.49899320
2.99891880 11.69612000 4.35748545
11.16432210 11.20031900 3.94285305
10.63822620 11.97752740 6.20743590
14.06814090 8.46880260 6.08457885
13.40462910 9.14632360 3.83830680
10.15923150 7.47239400 6.55133295
12.28863420 7.77157140 7.74339930
9.27898800 9.54161180 8.27149710
10.70726370 9.82170060 9.09682065
14.68777290 11.39090100 4.69362750
14.12801760 11.55198340 6.26246310
19.37458710 12.79273400 8.50915695
20.52840000 12.39310120 7.22760105
18.60712260 12.49454740 4.72446420
16.62128070 11.42143820 8.54361750
15.98625450 10.85245320 6.98268315
16.17592080 12.60087160 7.27979370
17.97412770 16.51383440 6.97036680
18.05882310 15.61571700 8.50509930
17.03355900 15.02286400 7.18451220
19.53696570 15.02740280 4.51313340
20.86309080 16.02542240 7.64715285
19.56620820 8.33277700 5.19233610
20.39714400 8.02504340 7.46594910
16.02000420 5.76624560 6.07756035
17.02725060 7.26247160 4.39116555
16.00183590 8.30737640 8.60775210
16.60583010 5.93157160 8.68603230
18.37243620 8.66921300 10.03762470
18.98667810 7.11716200 10.01291460
19.06066950 5.37168920 4.35939570
18.60686640 4.39349980 5.64094860
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1422 (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) : 0.1449311E+04 (-0.4420129E+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 = 14400.13177245
-Hartree energ DENC = -19918.05866248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92857343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01007903
eigenvalues EBANDS = -1102.55092311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.31079151 eV
energy without entropy = 1449.30071247 energy(sigma->0) = 1449.30743183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224304E+04 (-0.1149340E+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 = 14400.13177245
-Hartree energ DENC = -19918.05866248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92857343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05542768
eigenvalues EBANDS = -2326.90065079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.00641247 eV
energy without entropy = 224.95098479 energy(sigma->0) = 224.98793658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874988E+03 (-0.5842268E+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 = 14400.13177245
-Hartree energ DENC = -19918.05866248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92857343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02221248
eigenvalues EBANDS = -2914.36622359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49237553 eV
energy without entropy = -362.51458801 energy(sigma->0) = -362.49977969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7081932E+02 (-0.7056855E+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 = 14400.13177245
-Hartree energ DENC = -19918.05866248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92857343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926985
eigenvalues EBANDS = -2985.20260203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31169660 eV
energy without entropy = -433.35096645 energy(sigma->0) = -433.32478655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1594569E+01 (-0.1591980E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2834209 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -19918.05866248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92857343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950819
eigenvalues EBANDS = -2986.79740954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90626577 eV
energy without entropy = -434.94577396 energy(sigma->0) = -434.91943517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587241E+02 (-0.1476707E+02)
number of electron 184.0000063 magnetization
augmentation part 6.3900620 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20346.40195136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20848493
PAW double counting = 10122.89874078 -9977.40546129
entropy T*S EENTRO = 0.04838497
eigenvalues EBANDS = -2532.75552918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03385310 eV
energy without entropy = -389.08223807 energy(sigma->0) = -389.04998142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452493E+01 (-0.1347404E+01)
number of electron 184.0000062 magnetization
augmentation part 6.0993817 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20489.26653040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40006964
PAW double counting = 15016.50585321 -14871.73406346
entropy T*S EENTRO = 0.02878822
eigenvalues EBANDS = -2393.88895521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58135995 eV
energy without entropy = -385.61014817 energy(sigma->0) = -385.59095602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463780E+01 (-0.2253284E+00)
number of electron 184.0000063 magnetization
augmentation part 6.1950146 magnetization
Broyden mixing:
rms(total) = 0.43535E+00 rms(broyden)= 0.43528E+00
rms(prec ) = 0.45463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.2662 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20562.79560177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37903539
PAW double counting = 17233.70549127 -17089.14494173
entropy T*S EENTRO = 0.03685765
eigenvalues EBANDS = -2322.67189902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11758015 eV
energy without entropy = -384.15443780 energy(sigma->0) = -384.12986604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5402767E+00 (-0.1601648E+00)
number of electron 184.0000061 magnetization
augmentation part 6.1683349 magnetization
Broyden mixing:
rms(total) = 0.13038E+00 rms(broyden)= 0.13024E+00
rms(prec ) = 0.14887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.2907 1.1047 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20645.01059560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53139768
PAW double counting = 18917.66200463 -18773.40675541
entropy T*S EENTRO = 0.02022730
eigenvalues EBANDS = -2243.74706006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57730341 eV
energy without entropy = -383.59753071 energy(sigma->0) = -383.58404584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7821278E-01 (-0.1941774E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1590551 magnetization
Broyden mixing:
rms(total) = 0.92667E-01 rms(broyden)= 0.92570E-01
rms(prec ) = 0.10923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.3029 1.1452 0.9928 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20662.68760235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99874026
PAW double counting = 18989.38056122 -18845.09735552
entropy T*S EENTRO = 0.03694942
eigenvalues EBANDS = -2226.50386171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49909063 eV
energy without entropy = -383.53604005 energy(sigma->0) = -383.51140710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2472815E-01 (-0.1574042E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1544762 magnetization
Broyden mixing:
rms(total) = 0.89987E-01 rms(broyden)= 0.89850E-01
rms(prec ) = 0.10729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.2297 1.3647 1.1129 1.1129 0.8887 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20674.15905637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23685875
PAW double counting = 19010.09595975 -18865.77880736
entropy T*S EENTRO = 0.04534963
eigenvalues EBANDS = -2215.28814492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47436247 eV
energy without entropy = -383.51971210 energy(sigma->0) = -383.48947901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8554828E-02 (-0.3444027E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1583572 magnetization
Broyden mixing:
rms(total) = 0.93856E-01 rms(broyden)= 0.93621E-01
rms(prec ) = 0.10672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.0916 1.8288 1.0618 1.0618 0.7443 0.7443 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20687.14445772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42487735
PAW double counting = 18989.32340831 -18844.95696140
entropy T*S EENTRO = 0.04210078
eigenvalues EBANDS = -2202.52825302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46580764 eV
energy without entropy = -383.50790843 energy(sigma->0) = -383.47984124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1879220E-01 (-0.1582624E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1533880 magnetization
Broyden mixing:
rms(total) = 0.73956E-01 rms(broyden)= 0.73688E-01
rms(prec ) = 0.86654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.0868 2.0868 1.0892 1.0892 0.8381 0.8381 0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20695.91993580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58911586
PAW double counting = 18984.44250639 -18840.05802539
entropy T*S EENTRO = 0.04652068
eigenvalues EBANDS = -2193.92067524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44701545 eV
energy without entropy = -383.49353613 energy(sigma->0) = -383.46252234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1178811E-01 (-0.8172775E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1528837 magnetization
Broyden mixing:
rms(total) = 0.59793E-01 rms(broyden)= 0.59655E-01
rms(prec ) = 0.70193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.5562 2.5562 1.0666 1.0666 0.9834 0.9834 0.7126 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20706.75353017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76585289
PAW double counting = 18980.47849335 -18836.07033597
entropy T*S EENTRO = 0.04704189
eigenvalues EBANDS = -2183.27622738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43522733 eV
energy without entropy = -383.48226922 energy(sigma->0) = -383.45090796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6470776E-02 (-0.2504940E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1498281 magnetization
Broyden mixing:
rms(total) = 0.42539E-01 rms(broyden)= 0.42282E-01
rms(prec ) = 0.49741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.7977 2.6594 0.9343 0.9343 1.0912 1.0912 0.9849 0.4442 0.4442 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20724.51982342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01869774
PAW double counting = 18951.03911723 -18806.59309775
entropy T*S EENTRO = 0.04823220
eigenvalues EBANDS = -2165.79536061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42875656 eV
energy without entropy = -383.47698876 energy(sigma->0) = -383.44483396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1603705E-02 (-0.2228999E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1489526 magnetization
Broyden mixing:
rms(total) = 0.17259E-01 rms(broyden)= 0.17184E-01
rms(prec ) = 0.23629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.1043 2.5669 0.9394 0.9394 1.1030 1.1030 0.9652 0.9652 0.4502 0.4502
0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20731.84008137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11687073
PAW double counting = 18946.76041651 -18802.30736847
entropy T*S EENTRO = 0.04915480
eigenvalues EBANDS = -2158.58283051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43036026 eV
energy without entropy = -383.47951506 energy(sigma->0) = -383.44674519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5785609E-02 (-0.3795670E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1480583 magnetization
Broyden mixing:
rms(total) = 0.16016E-01 rms(broyden)= 0.16004E-01
rms(prec ) = 0.21007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
3.3068 2.5227 1.0419 1.0419 1.1935 1.1935 0.9848 0.8771 0.8771 0.4448
0.4448 0.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20737.47600298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16168875
PAW double counting = 18935.90538870 -18791.44765293
entropy T*S EENTRO = 0.05113395
eigenvalues EBANDS = -2153.00417941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43614587 eV
energy without entropy = -383.48727982 energy(sigma->0) = -383.45319052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8348319E-02 (-0.4970561E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1472374 magnetization
Broyden mixing:
rms(total) = 0.15559E-01 rms(broyden)= 0.15520E-01
rms(prec ) = 0.18563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.5245 2.5085 1.2495 1.2495 1.0755 1.0755 0.9440 0.8553 0.8553 0.4493
0.4493 0.5772 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20743.31447345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20347241
PAW double counting = 18930.49995539 -18786.04073093
entropy T*S EENTRO = 0.04982113
eigenvalues EBANDS = -2147.21601678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44449419 eV
energy without entropy = -383.49431532 energy(sigma->0) = -383.46110123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3414284E-02 (-0.1535639E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1476732 magnetization
Broyden mixing:
rms(total) = 0.10266E-01 rms(broyden)= 0.10263E-01
rms(prec ) = 0.13001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
4.0427 2.5225 1.7846 1.2696 1.0628 1.0628 0.9032 0.9032 0.8555 0.8555
0.5761 0.4478 0.4478 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20746.05697264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22013380
PAW double counting = 18926.48781347 -18782.02586191
entropy T*S EENTRO = 0.05015608
eigenvalues EBANDS = -2144.49665532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44790848 eV
energy without entropy = -383.49806455 energy(sigma->0) = -383.46462717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8155175E-02 (-0.1472982E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1472047 magnetization
Broyden mixing:
rms(total) = 0.13571E-01 rms(broyden)= 0.13557E-01
rms(prec ) = 0.15192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
4.6580 2.4719 2.2029 1.1047 1.1047 1.0574 1.0574 1.1219 1.0424 0.8269
0.8269 0.4472 0.4472 0.4303 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20751.05723036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24650580
PAW double counting = 18922.72673658 -18778.26401663
entropy T*S EENTRO = 0.04998758
eigenvalues EBANDS = -2139.53152468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45606365 eV
energy without entropy = -383.50605123 energy(sigma->0) = -383.47272618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4942146E-02 (-0.9227549E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1474046 magnetization
Broyden mixing:
rms(total) = 0.56472E-02 rms(broyden)= 0.56219E-02
rms(prec ) = 0.67997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
5.1893 2.4556 2.4556 1.2395 1.2395 0.9998 0.9998 1.0809 1.0799 1.0799
0.8202 0.8202 0.4469 0.4469 0.4442 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20753.50491465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25659104
PAW double counting = 18922.33991041 -18777.87644449
entropy T*S EENTRO = 0.05045130
eigenvalues EBANDS = -2137.10007746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46100580 eV
energy without entropy = -383.51145710 energy(sigma->0) = -383.47782290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6628929E-02 (-0.8179225E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1468275 magnetization
Broyden mixing:
rms(total) = 0.81950E-02 rms(broyden)= 0.81776E-02
rms(prec ) = 0.91546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
5.8705 2.8842 2.4244 1.3631 1.3631 1.1024 1.1024 1.1986 1.0233 1.0233
0.8197 0.8197 0.8569 0.4468 0.4468 0.4453 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20755.33240882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25706229
PAW double counting = 18924.75876985 -18780.29540717
entropy T*S EENTRO = 0.05033521
eigenvalues EBANDS = -2135.27946413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46763472 eV
energy without entropy = -383.51796993 energy(sigma->0) = -383.48441313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4316929E-02 (-0.3755942E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1470909 magnetization
Broyden mixing:
rms(total) = 0.48143E-02 rms(broyden)= 0.47962E-02
rms(prec ) = 0.53496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
6.7883 3.2095 2.4185 1.9656 1.1320 1.1320 1.0269 1.0269 1.0997 1.0997
0.9151 0.9151 0.8080 0.8080 0.4467 0.4467 0.4409 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20756.41063930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25127270
PAW double counting = 18926.75582935 -18782.29131029
entropy T*S EENTRO = 0.05012294
eigenvalues EBANDS = -2134.20070509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47195165 eV
energy without entropy = -383.52207459 energy(sigma->0) = -383.48865930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2920360E-02 (-0.1911310E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1473177 magnetization
Broyden mixing:
rms(total) = 0.35686E-02 rms(broyden)= 0.35536E-02
rms(prec ) = 0.40018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
6.9854 3.1785 2.3521 1.5906 1.1008 1.1008 1.1664 1.1664 1.1949 1.1949
0.8495 0.8495 0.8797 0.8797 0.7870 0.4468 0.4468 0.4418 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.03721661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24880515
PAW double counting = 18928.65767206 -18784.19242483
entropy T*S EENTRO = 0.05032148
eigenvalues EBANDS = -2133.57550731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47487201 eV
energy without entropy = -383.52519350 energy(sigma->0) = -383.49164584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4884694E-03 (-0.6868312E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1471943 magnetization
Broyden mixing:
rms(total) = 0.22927E-02 rms(broyden)= 0.22871E-02
rms(prec ) = 0.26137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
7.1100 3.1615 2.3281 1.2885 1.2885 1.3572 1.3572 1.3396 1.0317 1.0317
0.8272 0.8272 0.8565 0.8565 0.8354 0.8354 0.4467 0.4467 0.4403 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.15023065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24885342
PAW double counting = 18927.81349194 -18783.34827697
entropy T*S EENTRO = 0.05020890
eigenvalues EBANDS = -2133.46288516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47536048 eV
energy without entropy = -383.52556938 energy(sigma->0) = -383.49209678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1082001E-02 (-0.3399460E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1471592 magnetization
Broyden mixing:
rms(total) = 0.13186E-02 rms(broyden)= 0.13176E-02
rms(prec ) = 0.15786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
7.5259 3.7103 2.3195 2.3195 1.3324 1.3324 1.0858 1.0858 1.2082 1.2082
0.9856 0.9856 1.0416 0.8158 0.8158 0.7921 0.7921 0.4468 0.4468 0.4407
0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.23345908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24734409
PAW double counting = 18928.19002473 -18783.72462593
entropy T*S EENTRO = 0.05029991
eigenvalues EBANDS = -2133.37950424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47644248 eV
energy without entropy = -383.52674239 energy(sigma->0) = -383.49320912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1498833E-02 (-0.7951156E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1471489 magnetization
Broyden mixing:
rms(total) = 0.10104E-02 rms(broyden)= 0.10068E-02
rms(prec ) = 0.11607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
7.7926 4.1381 2.5106 2.5106 1.3448 1.3448 1.3609 1.0676 1.0676 1.1543
1.1543 0.9554 0.9554 0.8196 0.8196 0.8770 0.8207 0.8207 0.4468 0.4468
0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.35856296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24404627
PAW double counting = 18929.09558112 -18784.63026218
entropy T*S EENTRO = 0.05038609
eigenvalues EBANDS = -2133.25260771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47794132 eV
energy without entropy = -383.52832741 energy(sigma->0) = -383.49473668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5362753E-03 (-0.2518486E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1470875 magnetization
Broyden mixing:
rms(total) = 0.10068E-02 rms(broyden)= 0.10044E-02
rms(prec ) = 0.11142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
8.0450 4.5434 2.5732 2.5732 1.4320 1.4320 1.0571 1.0571 1.2342 1.2342
1.0240 1.0240 1.1071 0.8206 0.8206 0.8654 0.8654 0.8226 0.8226 0.4468
0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.41693317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24330340
PAW double counting = 18928.71640947 -18784.25114819
entropy T*S EENTRO = 0.05036686
eigenvalues EBANDS = -2133.19395403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47847759 eV
energy without entropy = -383.52884446 energy(sigma->0) = -383.49526655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1945175E-03 (-0.5681834E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1470562 magnetization
Broyden mixing:
rms(total) = 0.81972E-03 rms(broyden)= 0.81930E-03
rms(prec ) = 0.90605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
8.1796 4.9518 2.5474 2.5474 1.6219 1.6219 1.0882 1.0882 1.2696 1.2227
1.2227 1.0636 1.0636 0.9473 0.9473 0.8221 0.8221 0.8609 0.8609 0.8525
0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.43876521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24304383
PAW double counting = 18928.57393739 -18784.10873412
entropy T*S EENTRO = 0.05036089
eigenvalues EBANDS = -2133.17199293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47867211 eV
energy without entropy = -383.52903300 energy(sigma->0) = -383.49545907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1846763E-03 (-0.6862117E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1470601 magnetization
Broyden mixing:
rms(total) = 0.28926E-03 rms(broyden)= 0.28563E-03
rms(prec ) = 0.33160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
8.3403 5.2933 2.5642 2.5642 1.8726 1.8726 1.3152 1.3152 1.0652 1.0652
1.0619 1.0619 0.8188 0.8188 0.9758 0.9758 0.9920 0.9656 0.9656 0.8279
0.8279 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.47255047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24313443
PAW double counting = 18928.40278948 -18783.93765297
entropy T*S EENTRO = 0.05032001
eigenvalues EBANDS = -2133.13837533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47885679 eV
energy without entropy = -383.52917680 energy(sigma->0) = -383.49563013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7122384E-04 (-0.3521530E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1470805 magnetization
Broyden mixing:
rms(total) = 0.40969E-03 rms(broyden)= 0.40837E-03
rms(prec ) = 0.44971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
8.4329 5.4266 2.7637 2.5562 1.7797 1.7797 1.3847 1.3847 1.1356 1.1356
1.0669 1.0669 1.0896 0.9631 0.9631 0.8168 0.8168 0.9466 0.9466 0.8132
0.7894 0.7894 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.47807576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24292315
PAW double counting = 18928.35442314 -18783.88928329
entropy T*S EENTRO = 0.05032074
eigenvalues EBANDS = -2133.13271405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47892801 eV
energy without entropy = -383.52924876 energy(sigma->0) = -383.49570159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3164872E-04 (-0.1174424E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1470743 magnetization
Broyden mixing:
rms(total) = 0.22220E-03 rms(broyden)= 0.22187E-03
rms(prec ) = 0.25152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
8.6154 5.7932 3.3157 2.5472 2.1607 1.4102 1.4102 1.4517 1.4517 1.0632
1.0632 1.2661 1.0644 1.0644 0.8194 0.8194 1.0447 1.0447 0.9551 0.9551
0.8234 0.8234 0.7987 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.48171289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24291206
PAW double counting = 18928.30703329 -18783.84189030
entropy T*S EENTRO = 0.05033336
eigenvalues EBANDS = -2133.12911322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47895966 eV
energy without entropy = -383.52929302 energy(sigma->0) = -383.49573744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5264422E-04 (-0.2116326E-06)
number of electron 184.0000062 magnetization
augmentation part 6.1470720 magnetization
Broyden mixing:
rms(total) = 0.20439E-03 rms(broyden)= 0.20382E-03
rms(prec ) = 0.22445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
8.6801 6.0378 3.3688 2.5337 1.9072 1.9072 1.3016 1.3016 1.3694 1.3694
1.0683 1.0683 1.2125 1.2125 1.0245 1.0245 0.8202 0.8202 0.9676 0.9676
0.8355 0.8355 0.8291 0.8291 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.49161879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24292452
PAW double counting = 18928.17493788 -18783.70981404
entropy T*S EENTRO = 0.05034062
eigenvalues EBANDS = -2133.11926054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47901230 eV
energy without entropy = -383.52935293 energy(sigma->0) = -383.49579251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1434885E-04 (-0.6225476E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1470719 magnetization
Broyden mixing:
rms(total) = 0.10014E-03 rms(broyden)= 0.99875E-04
rms(prec ) = 0.10915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
8.7455 6.2226 3.6169 2.4705 2.2401 2.2401 1.3140 1.3140 1.5767 1.0631
1.0631 1.2464 1.2464 1.0282 1.0282 0.8198 0.8198 1.0843 0.9061 0.9061
0.9728 0.9728 0.8573 0.8097 0.8097 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.49420730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24289214
PAW double counting = 18928.24589665 -18783.78077528
entropy T*S EENTRO = 0.05033113
eigenvalues EBANDS = -2133.11664204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47902665 eV
energy without entropy = -383.52935778 energy(sigma->0) = -383.49580370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1168289E-04 (-0.5087305E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1470763 magnetization
Broyden mixing:
rms(total) = 0.90251E-04 rms(broyden)= 0.89931E-04
rms(prec ) = 0.99735E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
8.7809 6.3901 3.8226 2.5238 2.1853 1.9765 1.9765 1.3979 1.3979 1.0641
1.0641 1.2202 1.2202 1.0570 1.0570 1.0740 1.0740 1.0628 0.8194 0.8194
0.9527 0.9527 0.8320 0.8320 0.8098 0.8098 0.4468 0.4468 0.4407 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.49637909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24287785
PAW double counting = 18928.28749314 -18783.82235235
entropy T*S EENTRO = 0.05032518
eigenvalues EBANDS = -2133.11448111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47903834 eV
energy without entropy = -383.52936351 energy(sigma->0) = -383.49581339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5655826E-05 (-0.2589893E-07)
number of electron 184.0000062 magnetization
augmentation part 6.1470763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.13177245
-Hartree energ DENC = -20757.49799565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24289614
PAW double counting = 18928.27676196 -18783.81161612
entropy T*S EENTRO = 0.05032476
eigenvalues EBANDS = -2133.11289314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47904399 eV
energy without entropy = -383.52936875 energy(sigma->0) = -383.49581891
--------------------------------------------------------------------------------------------------------
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 -57.5796 2 -57.4201 3 -57.9627 4 -57.6531 5 -57.5611
6 -58.0348 7 -93.0616 8 -93.5160 9 -93.0445 10 -92.7767
11 -92.7701 12 -93.1777 13 -93.5853 14 -93.1325 15 -92.8231
16 -92.7893 17 -79.3639 18 -79.7032 19 -80.4265 20 -80.2391
21 -79.5323 22 -79.8155 23 -80.5113 24 -80.3036 25 -71.9690
26 -72.2239 27 -72.2310 28 -71.9375 29 -72.1502 30 -72.3299
31 -41.6971 32 -41.6023 33 -43.4120 34 -41.2166 35 -41.1736
36 -41.2759 37 -41.7594 38 -41.7948 39 -41.7283 40 -44.7613
41 -44.6960 42 -39.7410 43 -39.7331 44 -39.6865 45 -39.7581
46 -39.7173 47 -39.8014 48 -42.9102 49 -42.9387 50 -42.8751
51 -42.9448 52 -41.7835 53 -41.6935 54 -43.5574 55 -41.3910
56 -41.3436 57 -41.4958 58 -41.8251 59 -41.8557 60 -41.8035
61 -44.8274 62 -44.7338 63 -39.9134 64 -39.8401 65 -39.8436
66 -39.8309 67 -39.7317 68 -39.7939 69 -42.9258 70 -42.9210
71 -43.0231 72 -43.0556
E-fermi : -5.1824 XC(G=0): -1.0310 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0720 2.00000
2 -25.0051 2.00000
3 -24.5206 2.00000
4 -24.4502 2.00000
5 -24.1694 2.00000
6 -24.0540 2.00000
7 -23.6601 2.00000
8 -23.5242 2.00000
9 -20.5134 2.00000
10 -20.5129 2.00000
11 -20.3336 2.00000
12 -20.3199 2.00000
13 -19.5466 2.00000
14 -19.5246 2.00000
15 -17.3095 2.00000
16 -17.2244 2.00000
17 -16.8255 2.00000
18 -16.6961 2.00000
19 -16.4176 2.00000
20 -16.2727 2.00000
21 -13.7213 2.00000
22 -13.5908 2.00000
23 -13.3777 2.00000
24 -13.2214 2.00000
25 -12.7993 2.00000
26 -12.7595 2.00000
27 -12.5697 2.00000
28 -12.5097 2.00000
29 -12.2709 2.00000
30 -12.1235 2.00000
31 -11.7130 2.00000
32 -11.6131 2.00000
33 -11.4400 2.00000
34 -11.3439 2.00000
35 -11.3189 2.00000
36 -11.2925 2.00000
37 -10.5625 2.00000
38 -10.5139 2.00000
39 -10.2586 2.00000
40 -10.1714 2.00000
41 -10.0228 2.00000
42 -9.9208 2.00000
43 -9.8628 2.00000
44 -9.7790 2.00000
45 -9.6588 2.00000
46 -9.6442 2.00000
47 -9.5496 2.00000
48 -9.5047 2.00000
49 -9.4417 2.00000
50 -9.3827 2.00000
51 -9.2955 2.00000
52 -9.2042 2.00000
53 -9.1533 2.00000
54 -9.0940 2.00000
55 -9.0759 2.00000
56 -8.9338 2.00000
57 -8.8173 2.00000
58 -8.7069 2.00000
59 -8.6361 2.00000
60 -8.6346 2.00000
61 -8.4812 2.00000
62 -8.4408 2.00000
63 -8.2217 2.00000
64 -8.1801 2.00000
65 -8.1120 2.00000
66 -8.0652 2.00000
67 -7.9200 2.00000
68 -7.9179 2.00000
69 -7.8661 2.00000
70 -7.7855 2.00000
71 -7.5335 2.00000
72 -7.4618 2.00000
73 -7.4430 2.00000
74 -7.3468 2.00000
75 -7.2000 2.00000
76 -7.1124 2.00000
77 -7.0673 2.00000
78 -7.0308 2.00000
79 -6.8838 2.00000
80 -6.8442 2.00000
81 -6.7812 2.00000
82 -6.7234 2.00000
83 -6.7080 2.00000
84 -6.5579 2.00000
85 -6.1021 2.00000
86 -6.0502 2.00000
87 -5.9421 2.00000
88 -5.8856 2.00001
89 -5.3949 2.06089
90 -5.3902 2.05746
91 -5.3426 1.98066
92 -5.3172 1.90099
93 -0.8366 -0.00000
94 -0.7592 -0.00000
95 -0.3742 -0.00000
96 -0.3134 -0.00000
97 -0.1977 -0.00000
98 -0.1108 -0.00000
99 -0.0425 -0.00000
100 -0.0158 -0.00000
101 0.1510 0.00000
102 0.2515 0.00000
103 0.2848 0.00000
104 0.3406 0.00000
105 0.3857 0.00000
106 0.4070 0.00000
107 0.5239 0.00000
108 0.5357 0.00000
109 0.5589 0.00000
110 0.6146 0.00000
111 0.6484 0.00000
112 0.6702 0.00000
113 0.6796 0.00000
114 0.7048 0.00000
115 0.7538 0.00000
116 0.7816 0.00000
117 0.8062 0.00000
118 0.8219 0.00000
119 0.8407 0.00000
120 0.8576 0.00000
121 0.9114 0.00000
122 0.9231 0.00000
123 0.9374 0.00000
124 1.0521 0.00000
125 1.0666 0.00000
126 1.0843 0.00000
127 1.0948 0.00000
128 1.1177 0.00000
129 1.1616 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
7.252 -3.073 0.102 0.202 -0.038 0.015 0.031 -0.006
-3.073 1.329 -0.077 -0.159 0.036 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.005 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 4985.82540 3987.13196 5427.16161 643.32425 -455.59730 1343.24234
Hartree 6964.75590 6119.47067 7673.27901 545.57444 -384.84593 1296.00728
E(xc) -723.84198 -724.13675 -723.93385 0.26190 -0.30053 -0.07832
Local -13941.73662-12095.67902-15068.21265 -1181.58692 819.01846 -2641.53772
n-local -65.33903 -62.83310 -64.56761 -0.03971 -0.10367 -1.37308
augment 10.94061 10.19630 10.06995 -0.34975 1.45116 -0.04503
Kinetic 2746.27572 2742.13191 2722.08860 -6.77538 20.41381 4.26514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3572579 -10.9552827 -11.3521968 0.4088125 0.0359996 0.4806207
in kB -1.8437960 -1.9502562 -2.0209147 0.0727767 0.0064086 0.0855600
external PRESSURE = -1.9383223 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.311E+02 -.107E+03 -.966E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 -.117E-03 0.909E-05 0.339E-04
0.567E+02 0.183E+03 0.273E+02 -.564E+02 -.180E+03 -.271E+02 -.319E+00 -.301E+01 -.288E+00 -.539E-04 -.128E-03 -.826E-04
0.153E+03 0.112E+03 0.249E+02 -.152E+03 -.109E+03 -.246E+02 -.167E+01 -.259E+01 -.244E+00 -.948E-04 0.296E-05 -.134E-04
-.131E+03 -.302E+02 -.104E+03 0.128E+03 0.304E+02 0.102E+03 0.261E+01 -.232E+00 0.258E+01 0.366E-04 -.934E-04 0.772E-04
0.725E+02 -.605E+02 -.963E+02 -.696E+02 0.600E+02 0.951E+02 -.284E+01 0.511E+00 0.117E+01 0.155E-03 -.665E-04 0.183E-03
0.532E+02 -.150E+03 -.629E+02 -.510E+02 0.148E+03 0.617E+02 -.219E+01 0.167E+01 0.124E+01 0.309E-04 -.463E-04 0.987E-04
0.830E+02 0.549E+02 -.110E+01 -.852E+02 -.567E+02 -.431E+00 0.221E+01 0.182E+01 0.154E+01 -.152E-03 -.528E-04 -.128E-03
0.116E+03 0.229E+02 -.214E+02 -.116E+03 -.258E+02 0.231E+02 0.146E+00 0.288E+01 -.168E+01 -.128E-03 0.353E-04 -.668E-06
-.231E+02 -.160E+03 0.259E+02 0.248E+02 0.162E+03 -.271E+02 -.165E+01 -.244E+01 0.125E+01 -.102E-03 0.351E-03 -.191E-03
-.482E+02 0.971E+02 0.767E+02 0.497E+02 -.978E+02 -.775E+02 -.157E+01 0.706E+00 0.832E+00 0.472E-03 -.144E-03 -.144E-03
0.165E+02 0.163E+03 -.765E+02 -.167E+02 -.165E+03 0.778E+02 0.197E+00 0.218E+01 -.136E+01 0.140E-03 -.461E-03 0.216E-05
-.370E+02 -.503E+02 -.469E+02 0.352E+02 0.531E+02 0.475E+02 0.180E+01 -.289E+01 -.630E+00 0.510E-04 0.206E-04 0.269E-04
-.408E+02 -.894E+02 -.559E+02 0.389E+02 0.890E+02 0.585E+02 0.194E+01 0.402E+00 -.262E+01 0.889E-04 -.381E-04 0.133E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.105E+03 -.518E+02 -.197E+01 0.219E+01 0.149E+01 0.115E-04 -.319E-03 0.292E-03
0.529E+02 0.101E+03 0.883E+02 -.548E+02 -.101E+03 -.900E+02 0.187E+01 0.397E+00 0.162E+01 0.912E-04 0.128E-03 0.246E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.190E+00 -.194E+01 0.731E-03 0.121E-03 0.672E-03
-.863E+02 -.632E+02 0.262E+03 0.122E+03 0.601E+02 -.272E+03 -.359E+02 0.314E+01 0.106E+02 -.551E-04 -.216E-04 -.187E-03
0.751E+02 -.565E+02 -.103E+03 -.820E+02 0.537E+02 0.121E+03 0.694E+01 0.280E+01 -.176E+02 -.258E-03 0.102E-03 -.227E-03
0.641E+02 -.111E+03 0.243E+03 -.302E+02 0.103E+03 -.241E+03 -.338E+02 0.876E+01 -.165E+01 -.658E-04 -.262E-04 -.122E-03
0.233E+03 -.228E+03 -.523E+02 -.217E+03 0.261E+03 0.439E+02 -.159E+02 -.332E+02 0.842E+01 -.125E-03 0.450E-04 0.964E-04
-.307E+02 0.207E+02 0.292E+03 0.147E+02 -.492E+02 -.310E+03 0.160E+02 0.285E+02 0.182E+02 0.180E-03 -.101E-03 -.503E-04
-.208E+03 0.461E+02 -.829E+02 0.213E+03 -.443E+02 0.975E+02 -.540E+01 -.171E+01 -.146E+02 0.552E-04 -.423E-03 0.283E-03
-.863E+02 -.118E+03 0.251E+03 0.760E+02 0.854E+02 -.256E+03 0.104E+02 0.329E+02 0.560E+01 0.890E-04 -.129E-03 -.115E-03
-.309E+03 -.173E+03 -.278E+02 0.335E+03 0.159E+03 0.441E+01 -.264E+02 0.138E+02 0.234E+02 0.505E-04 -.138E-03 0.126E-04
-.554E+01 0.504E+02 -.732E+01 0.537E+01 -.520E+02 0.785E+01 0.152E+00 0.159E+01 -.525E+00 0.123E-03 -.110E-03 -.208E-03
0.970E+02 0.413E+02 -.203E+03 -.959E+02 -.566E+02 0.206E+03 -.112E+01 0.153E+02 -.320E+01 -.167E-05 0.114E-03 0.158E-03
0.122E+02 -.123E+03 0.718E+02 -.265E+02 0.124E+03 -.773E+02 0.144E+02 -.940E+00 0.547E+01 0.527E-03 0.104E-03 0.324E-04
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0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.389E-04 -.621E-06 0.265E-04
0.897E+01 -.738E+02 -.427E+02 -.784E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.286E-04 0.193E-04 0.167E-04
0.451E+02 -.470E+02 0.772E+02 -.513E+02 0.505E+02 -.811E+02 0.613E+01 -.342E+01 0.392E+01 -.196E-04 0.580E-05 -.356E-04
0.264E+02 0.632E+02 -.495E+02 -.272E+02 -.655E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 -.172E-04 -.376E-04 -.721E-05
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0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.328E+01 -.725E-05 -.291E-04 -.212E-04
0.717E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.558E+00 0.367E+01 -.333E-05 -.103E-05 0.647E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.157E-04 0.992E-05 -.413E-05
0.290E+01 0.677E+02 0.277E+02 0.338E+00 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.270E-04 0.100E-04 -.440E-05
0.643E+02 -.603E+02 0.932E+02 -.689E+02 0.643E+02 -.989E+02 0.460E+01 -.403E+01 0.567E+01 -.375E-05 -.928E-05 -.127E-04
0.113E+03 0.474E+00 -.449E+02 -.120E+03 -.238E+01 0.483E+02 0.739E+01 0.189E+01 -.336E+01 0.226E-04 0.142E-04 0.181E-05
-.120E+02 -.344E+02 0.487E+02 0.130E+02 0.353E+02 -.516E+02 -.103E+01 -.865E+00 0.286E+01 0.630E-06 0.408E-04 -.618E-04
0.833E+01 -.627E+02 -.272E+02 -.839E+01 0.651E+02 0.291E+02 0.557E-01 -.245E+01 -.190E+01 -.896E-05 0.776E-04 0.639E-05
-.125E+02 0.408E+02 -.868E+01 0.140E+02 -.429E+02 0.102E+02 -.149E+01 0.210E+01 -.160E+01 0.100E-03 -.651E-04 0.192E-04
-.640E+01 0.232E+02 0.566E+02 0.652E+01 -.240E+02 -.596E+02 -.135E+00 0.751E+00 0.299E+01 0.539E-04 -.398E-04 -.632E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.381E+00 0.194E+01 0.205E+01 0.126E+01 -.133E-04 -.990E-04 -.367E-04
-.165E+02 0.439E+02 -.318E+02 0.190E+02 -.454E+02 0.330E+02 -.248E+01 0.146E+01 -.123E+01 0.887E-04 -.788E-04 0.274E-04
0.861E+02 -.191E+02 -.261E+02 -.928E+02 0.213E+02 0.250E+02 0.672E+01 -.224E+01 0.114E+01 -.219E-03 0.789E-04 -.843E-06
-.184E+02 -.433E+02 -.787E+02 0.218E+02 0.476E+02 0.834E+02 -.338E+01 -.422E+01 -.473E+01 0.111E-03 0.143E-03 0.175E-03
-.421E+02 -.371E+02 0.684E+02 0.471E+02 0.391E+02 -.731E+02 -.500E+01 -.200E+01 0.472E+01 0.776E-04 0.225E-04 -.302E-04
0.166E+01 -.544E+02 -.596E+02 -.629E+00 0.576E+02 0.659E+02 -.106E+01 -.316E+01 -.636E+01 0.710E-04 0.359E-04 0.429E-04
-.206E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.592E+00 -.827E-01 -.523E+01 0.258E-06 -.236E-04 0.295E-04
-.941E+02 0.160E+02 -.771E+01 0.991E+02 -.178E+02 0.687E+01 -.490E+01 0.181E+01 0.848E+00 0.343E-06 -.239E-04 0.892E-05
-.372E+02 -.623E+02 0.753E+02 0.402E+02 0.691E+02 -.782E+02 -.304E+01 -.680E+01 0.294E+01 0.158E-04 -.283E-04 -.602E-05
0.136E+02 -.492E+01 -.821E+02 -.136E+02 0.398E+01 0.874E+02 0.615E-01 0.958E+00 -.529E+01 0.373E-04 -.321E-04 0.610E-04
0.390E+02 0.255E+02 0.390E+01 -.422E+02 -.292E+02 -.621E+01 0.314E+01 0.377E+01 0.235E+01 0.568E-04 -.262E-04 0.434E-04
0.400E+02 -.660E+02 -.103E+02 -.422E+02 0.708E+02 0.945E+01 0.219E+01 -.479E+01 0.857E+00 0.270E-04 0.555E-05 0.359E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 0.716E-05 -.385E-04 0.283E-04
0.400E+01 -.356E+02 -.735E+02 -.376E+01 0.362E+02 0.788E+02 -.231E+00 -.560E+00 -.532E+01 0.525E-05 -.152E-04 0.187E-04
0.618E+02 -.152E+02 -.409E+00 -.666E+02 0.128E+02 -.692E+00 0.475E+01 0.231E+01 0.110E+01 0.290E-04 -.206E-05 0.263E-04
-.352E+02 -.891E+02 0.868E+02 0.372E+02 0.953E+02 -.919E+02 -.200E+01 -.628E+01 0.504E+01 0.277E-05 -.464E-04 -.432E-05
-.374E+02 -.901E+02 -.712E+02 0.378E+02 0.961E+02 0.769E+02 -.341E+00 -.601E+01 -.568E+01 -.138E-05 -.713E-04 -.295E-04
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.544E+02 -.721E+00 0.154E+00 0.298E+01 0.168E-04 -.130E-04 0.369E-04
-.716E+02 0.257E+02 -.192E+02 0.740E+02 -.266E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 -.560E-04 -.308E-04 0.653E-04
0.369E+02 0.444E+02 0.545E-02 -.396E+02 -.457E+02 0.983E+00 0.263E+01 0.134E+01 -.984E+00 0.331E-04 0.109E-04 0.426E-04
0.648E+01 0.170E+01 0.527E+02 -.702E+01 0.913E-01 -.552E+02 0.540E+00 -.179E+01 0.249E+01 0.284E-04 0.547E-05 0.336E-04
0.364E+02 -.227E+01 -.284E+02 -.387E+02 0.427E+01 0.286E+02 0.232E+01 -.201E+01 -.200E+00 0.166E-03 -.538E-04 0.855E-04
0.180E+02 0.575E+02 -.251E+02 -.191E+02 -.603E+02 0.255E+02 0.109E+01 0.286E+01 -.388E+00 0.121E-03 0.104E-03 0.469E-04
-.287E+02 -.580E+02 -.552E+02 0.300E+02 0.650E+02 0.569E+02 -.132E+01 -.691E+01 -.166E+01 -.779E-04 -.438E-03 -.987E-04
-.761E+02 0.574E+02 -.450E+02 0.818E+02 -.615E+02 0.465E+02 -.568E+01 0.415E+01 -.148E+01 -.356E-03 0.258E-03 -.106E-03
-.704E+02 0.118E+02 0.648E+02 0.755E+02 -.103E+02 -.696E+02 -.513E+01 -.152E+01 0.477E+01 0.324E-04 0.382E-04 0.194E-04
-.352E+02 0.835E+02 -.328E+02 0.371E+02 -.889E+02 0.372E+02 -.194E+01 0.541E+01 -.430E+01 0.141E-04 0.242E-04 0.572E-04
-----------------------------------------------------------------------------------------------
0.382E+02 -.578E+02 -.318E+02 0.142E-12 -.682E-12 -.639E-13 -.382E+02 0.578E+02 0.318E+02 0.205E-02 -.157E-02 0.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31219 10.55509 4.77430 -0.006240 -0.001057 -0.001459
7.86929 7.94925 4.04481 -0.005475 0.003186 -0.001304
3.96413 9.13055 3.29505 -0.002368 -0.001926 0.003055
19.50621 12.76615 7.41407 0.016950 0.001131 -0.005631
16.62296 11.61171 7.45984 0.022472 -0.055405 0.037229
17.99658 15.50480 7.41093 0.006569 0.007211 -0.011695
7.92795 9.81285 4.14693 0.008158 0.007094 -0.000879
4.91122 10.72431 3.56073 -0.007382 0.007861 -0.008029
10.67034 10.80147 5.29027 -0.002798 -0.018978 -0.007555
13.33549 9.50611 5.28607 -0.006120 -0.039213 0.008708
11.10196 8.45526 7.15798 0.008080 0.014071 -0.032079
18.32378 11.48951 6.70502 0.008633 -0.024635 0.011746
19.42628 14.49743 6.73947 -0.012005 -0.016652 0.006036
19.22154 8.43245 6.64386 0.017242 -0.004894 0.001052
17.27263 6.40613 5.58506 0.009794 0.010615 0.008415
17.11942 7.32153 8.51149 0.013727 0.003146 0.024993
8.30363 10.46832 2.67578 0.010227 -0.022733 0.015081
9.12543 10.22310 5.21136 0.005908 0.010264 -0.003558
5.64382 11.24254 2.14558 0.021797 -0.021192 0.037067
3.85008 11.94467 3.96894 0.042954 0.009568 -0.016453
18.22780 11.65424 5.06044 0.002142 0.027657 0.000533
18.91125 9.99130 7.06127 0.008140 0.034443 0.006516
19.30215 14.27744 5.08284 0.009314 0.018894 -0.011779
20.85210 15.32629 6.97471 0.024540 0.071614 0.037877
11.71000 9.53957 5.91386 -0.025153 -0.000503 -0.002463
10.22788 9.21187 8.43853 -0.038765 -0.002751 -0.019635
13.96611 11.11277 5.35817 0.014370 0.002892 -0.033419
17.85943 7.39085 6.91398 -0.005160 -0.004200 -0.011396
18.17647 7.69821 9.81577 -0.054216 -0.055219 -0.039307
18.32183 5.15110 5.02476 0.032859 0.022957 -0.041934
5.96283 9.98341 5.65158 0.004114 0.004920 -0.003105
6.54809 11.57200 5.13611 0.002759 -0.004703 -0.004242
7.54059 10.87904 2.21825 -0.014751 0.001303 -0.009345
7.71360 7.48864 5.03183 -0.003132 -0.001780 -0.000387
8.82074 7.56893 3.64305 -0.000600 -0.006861 0.000793
7.06600 7.60999 3.37299 0.001391 -0.006224 0.003019
3.16881 9.25593 2.54424 0.000108 0.000147 -0.000480
3.49707 8.77717 4.22813 0.001456 0.003192 -0.004585
4.63471 8.33288 2.94101 -0.004916 0.000061 0.001197
5.08877 11.70450 1.49899 -0.029972 0.024045 -0.029765
2.99892 11.69612 4.35749 -0.041466 -0.017980 0.020697
11.16432 11.20032 3.94285 -0.009999 0.002954 0.002516
10.63823 11.97753 6.20744 -0.004285 -0.002646 0.002029
14.06814 8.46880 6.08458 -0.008537 0.035209 -0.031694
13.40463 9.14632 3.83831 -0.022056 -0.024494 -0.005984
10.15923 7.47239 6.55133 -0.004872 -0.005579 0.008060
12.28863 7.77157 7.74340 -0.002051 -0.000928 0.004467
9.27899 9.54161 8.27150 0.029784 -0.011998 0.007051
10.70726 9.82170 9.09682 0.001304 0.009489 0.008817
14.68777 11.39090 4.69363 -0.031055 -0.000378 0.026183
14.12802 11.55198 6.26246 -0.031228 0.020359 -0.052609
19.37459 12.79273 8.50916 0.028098 0.013131 0.010500
20.52840 12.39310 7.22760 0.027891 0.017897 0.009682
18.60712 12.49455 4.72446 -0.020988 -0.026936 0.018137
16.62128 11.42144 8.54362 0.036599 0.017148 -0.008674
15.98625 10.85245 6.98268 -0.022032 0.000377 0.048079
16.17592 12.60087 7.27979 -0.016796 0.014594 0.004917
17.97413 16.51383 6.97037 0.000299 -0.006592 0.001246
18.05882 15.61572 8.50510 0.005270 -0.000358 -0.003468
17.03356 15.02286 7.18451 0.001567 -0.000831 -0.003123
19.53697 15.02740 4.51313 -0.002527 -0.013919 0.004837
20.86309 16.02542 7.64715 0.000714 -0.031698 -0.034287
19.56621 8.33278 5.19234 0.003996 -0.004316 -0.001546
20.39714 8.02504 7.46595 0.000512 -0.009856 0.000054
16.02000 5.76625 6.07756 -0.007339 0.000449 0.004673
17.02725 7.26247 4.39117 0.001078 0.006132 -0.001629
16.00184 8.30738 8.60775 0.002080 -0.008216 0.000021
16.60583 5.93157 8.68603 0.006440 0.000489 -0.000438
18.37244 8.66921 10.03762 0.015057 0.067580 0.017034
18.98668 7.11716 10.01291 0.028312 -0.015326 0.008330
19.06067 5.37169 4.35940 -0.036561 -0.009376 0.027575
18.60687 4.39350 5.64095 -0.001860 -0.011730 0.005711
-----------------------------------------------------------------------------------
total drift: -0.003092 -0.019294 -0.007791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4790439912 eV
energy without entropy= -383.5293687497 energy(sigma->0) = -383.49581891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.960 0.265 1.903
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.965
13 0.672 0.960 0.318 1.950
14 0.673 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.966 2.232 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.242 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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
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 0.165
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 0.166
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 725.563
User time (sec): 646.147
System time (sec): 79.416
Elapsed time (sec): 727.553
Maximum memory used (kb): 1304804.
Average memory used (kb): N/A
Minor page faults: 400557
Major page faults: 0
Voluntary context switches: 12064