iterations/neb0_image03_iter69_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 12:57:44
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.653 0.638 0.499- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.603 0.775 0.498- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.64 17 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88
9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.67 25 1.76
10 0.442 0.476 0.348- 45 1.49 44 1.52 27 1.73 25 1.75
11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.579 0.320 0.378- 65 1.49 66 1.51 30 1.70 28 1.73
16 0.574 0.366 0.573- 67 1.49 68 1.49 29 1.77 28 1.78
17 0.274 0.524 0.174- 33 0.99 7 1.66
18 0.301 0.511 0.343- 7 1.64 9 1.67
19 0.185 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.260- 41 0.97 8 1.66
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.714 0.343- 61 0.96 13 1.68
24 0.698 0.766 0.469- 62 0.98 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77
26 0.338 0.461 0.558- 49 1.01 48 1.03 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.03 10 1.73
28 0.598 0.369 0.465- 15 1.73 14 1.74 16 1.78
29 0.610 0.386 0.661- 69 0.90 70 0.92 16 1.77
30 0.613 0.258 0.340- 72 1.03 71 1.06 15 1.70
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.99
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.095- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.370 0.561 0.258- 9 1.50
43 0.352 0.599 0.409- 9 1.48
44 0.467 0.423 0.402- 10 1.52
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.389 0.512- 11 1.47
48 0.306 0.477 0.547- 26 1.03
49 0.354 0.491 0.602- 26 1.01
50 0.487 0.571 0.308- 27 1.03
51 0.470 0.578 0.415- 27 1.02
52 0.649 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.320- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.469- 5 1.10
57 0.541 0.630 0.489- 5 1.11
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.750 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.96
62 0.698 0.801 0.514- 24 0.98
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.51
67 0.536 0.415 0.577- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.429 0.673- 29 0.90
70 0.634 0.358 0.671- 29 0.92
71 0.639 0.268 0.294- 30 1.06
72 0.623 0.219 0.381- 30 1.03
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)
0.207795670 0.528216220 0.314132230
0.259610960 0.397798350 0.265212510
0.129366500 0.457083090 0.215198150
0.652682340 0.637891170 0.498769460
0.556058070 0.579691230 0.500417600
0.602690630 0.774684500 0.498460690
0.261522760 0.491066300 0.272234920
0.160998390 0.536819580 0.233080910
0.353060480 0.540908220 0.348427170
0.442183770 0.475919960 0.348274950
0.367309280 0.422634780 0.473318930
0.613025090 0.573674310 0.450871950
0.650240180 0.724377670 0.453785040
0.643303270 0.421048710 0.447576070
0.578553330 0.319894020 0.377604730
0.573649320 0.365792760 0.572953550
0.274376510 0.524348110 0.174467400
0.301020980 0.511155400 0.342826510
0.185442930 0.562627260 0.138851160
0.125646980 0.597703930 0.259913670
0.610776930 0.582152650 0.341178900
0.632856070 0.498672370 0.474962300
0.645860090 0.713764420 0.343136800
0.697722400 0.765578540 0.469180670
0.387647310 0.477230400 0.389847550
0.338488690 0.461315680 0.557797440
0.464343000 0.555862000 0.355003050
0.597837960 0.368831460 0.464594270
0.610254380 0.385760470 0.661231070
0.612619440 0.257710950 0.340320250
0.196123060 0.499569270 0.372482470
0.215618000 0.579202510 0.338003600
0.248561600 0.544231680 0.143382330
0.254459200 0.375154730 0.331133810
0.291321480 0.378754530 0.238578970
0.232893950 0.380896880 0.220708950
0.102838750 0.463287330 0.165065450
0.113840530 0.439323660 0.277478950
0.151879800 0.417257850 0.191658950
0.166988710 0.585764830 0.095443110
0.097174360 0.585515530 0.286115260
0.369526540 0.560659810 0.257818970
0.351914020 0.599188690 0.409470190
0.466537780 0.423149930 0.401981280
0.444033050 0.458212660 0.251614850
0.336049780 0.374296260 0.432463570
0.406756100 0.389364720 0.511753470
0.306449500 0.477474420 0.546944270
0.354350060 0.491420460 0.601961900
0.487269590 0.570670690 0.308293030
0.469622780 0.578312780 0.414896430
0.648834430 0.639449040 0.571911870
0.686586210 0.618860150 0.486346570
0.622958240 0.624413140 0.319565310
0.556479680 0.570057380 0.572350510
0.533761440 0.542756270 0.469375920
0.541388800 0.629837430 0.489252000
0.601870010 0.825104290 0.468833030
0.604732330 0.780213130 0.571437390
0.570683510 0.750440550 0.483085640
0.653931190 0.750764330 0.305487800
0.698113950 0.801075880 0.514494430
0.655018290 0.416054320 0.350267670
0.682538290 0.400503580 0.501818930
0.536630980 0.287769620 0.409531580
0.570191880 0.362915080 0.296627960
0.536253370 0.414624160 0.577430100
0.556310160 0.296287810 0.583053390
0.614896270 0.429379500 0.672615080
0.633883990 0.357726100 0.670751060
0.638553860 0.268246800 0.293977830
0.622908650 0.218900640 0.380714370
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)
0.20779567 0.52821622 0.31413223
0.25961096 0.39779835 0.26521251
0.12936650 0.45708309 0.21519815
0.65268234 0.63789117 0.49876946
0.55605807 0.57969123 0.50041760
0.60269063 0.77468450 0.49846069
0.26152276 0.49106630 0.27223492
0.16099839 0.53681958 0.23308091
0.35306048 0.54090822 0.34842717
0.44218377 0.47591996 0.34827495
0.36730928 0.42263478 0.47331893
0.61302509 0.57367431 0.45087195
0.65024018 0.72437767 0.45378504
0.64330327 0.42104871 0.44757607
0.57855333 0.31989402 0.37760473
0.57364932 0.36579276 0.57295355
0.27437651 0.52434811 0.17446740
0.30102098 0.51115540 0.34282651
0.18544293 0.56262726 0.13885116
0.12564698 0.59770393 0.25991367
0.61077693 0.58215265 0.34117890
0.63285607 0.49867237 0.47496230
0.64586009 0.71376442 0.34313680
0.69772240 0.76557854 0.46918067
0.38764731 0.47723040 0.38984755
0.33848869 0.46131568 0.55779744
0.46434300 0.55586200 0.35500305
0.59783796 0.36883146 0.46459427
0.61025438 0.38576047 0.66123107
0.61261944 0.25771095 0.34032025
0.19612306 0.49956927 0.37248247
0.21561800 0.57920251 0.33800360
0.24856160 0.54423168 0.14338233
0.25445920 0.37515473 0.33113381
0.29132148 0.37875453 0.23857897
0.23289395 0.38089688 0.22070895
0.10283875 0.46328733 0.16506545
0.11384053 0.43932366 0.27747895
0.15187980 0.41725785 0.19165895
0.16698871 0.58576483 0.09544311
0.09717436 0.58551553 0.28611526
0.36952654 0.56065981 0.25781897
0.35191402 0.59918869 0.40947019
0.46653778 0.42314993 0.40198128
0.44403305 0.45821266 0.25161485
0.33604978 0.37429626 0.43246357
0.40675610 0.38936472 0.51175347
0.30644950 0.47747442 0.54694427
0.35435006 0.49142046 0.60196190
0.48726959 0.57067069 0.30829303
0.46962278 0.57831278 0.41489643
0.64883443 0.63944904 0.57191187
0.68658621 0.61886015 0.48634657
0.62295824 0.62441314 0.31956531
0.55647968 0.57005738 0.57235051
0.53376144 0.54275627 0.46937592
0.54138880 0.62983743 0.48925200
0.60187001 0.82510429 0.46883303
0.60473233 0.78021313 0.57143739
0.57068351 0.75044055 0.48308564
0.65393119 0.75076433 0.30548780
0.69811395 0.80107588 0.51449443
0.65501829 0.41605432 0.35026767
0.68253829 0.40050358 0.50181893
0.53663098 0.28776962 0.40953158
0.57019188 0.36291508 0.29662796
0.53625337 0.41462416 0.57743010
0.55631016 0.29628781 0.58305339
0.61489627 0.42937950 0.67261508
0.63388399 0.35772610 0.67075106
0.63855386 0.26824680 0.29397783
0.62290865 0.21890064 0.38071437
position of ions in cartesian coordinates (Angst):
6.23387010 10.56432440 4.71198345
7.78832880 7.95596700 3.97818765
3.88099500 9.14166180 3.22797225
19.58047020 12.75782340 7.48154190
16.68174210 11.59382460 7.50626400
18.08071890 15.49369000 7.47691035
7.84568280 9.82132600 4.08352380
4.82995170 10.73639160 3.49621365
10.59181440 10.81816440 5.22640755
13.26551310 9.51839920 5.22412425
11.01927840 8.45269560 7.09978395
18.39075270 11.47348620 6.76307925
19.50720540 14.48755340 6.80677560
19.29909810 8.42097420 6.71364105
17.35659990 6.39788040 5.66407095
17.20947960 7.31585520 8.59430325
8.23129530 10.48696220 2.61701100
9.03062940 10.22310800 5.14239765
5.56328790 11.25254520 2.08276740
3.76940940 11.95407860 3.89870505
18.32330790 11.64305300 5.11768350
18.98568210 9.97344740 7.12443450
19.37580270 14.27528840 5.14705200
20.93167200 15.31157080 7.03771005
11.62941930 9.54460800 5.84771325
10.15466070 9.22631360 8.36696160
13.93029000 11.11724000 5.32504575
17.93513880 7.37662920 6.96891405
18.30763140 7.71520940 9.91846605
18.37858320 5.15421900 5.10480375
5.88369180 9.99138540 5.58723705
6.46854000 11.58405020 5.07005400
7.45684800 10.88463360 2.15073495
7.63377600 7.50309460 4.96700715
8.73964440 7.57509060 3.57868455
6.98681850 7.61793760 3.31063425
3.08516250 9.26574660 2.47598175
3.41521590 8.78647320 4.16218425
4.55639400 8.34515700 2.87488425
5.00966130 11.71529660 1.43164665
2.91523080 11.71031060 4.29172890
11.08579620 11.21319620 3.86728455
10.55742060 11.98377380 6.14205285
13.99613340 8.46299860 6.02971920
13.32099150 9.16425320 3.77422275
10.08149340 7.48592520 6.48695355
12.20268300 7.78729440 7.67630205
9.19348500 9.54948840 8.20416405
10.63050180 9.82840920 9.02942850
14.61808770 11.41341380 4.62439545
14.08868340 11.56625560 6.22344645
19.46503290 12.78898080 8.57867805
20.59758630 12.37720300 7.29519855
18.68874720 12.48826280 4.79347965
16.69439040 11.40114760 8.58525765
16.01284320 10.85512540 7.04063880
16.24166400 12.59674860 7.33878000
18.05610030 16.50208580 7.03249545
18.14196990 15.60426260 8.57156085
17.12050530 15.00881100 7.24628460
19.61793570 15.01528660 4.58231700
20.94341850 16.02151760 7.71741645
19.65054870 8.32108640 5.25401505
20.47614870 8.01007160 7.52728395
16.09892940 5.75539240 6.14297370
17.10575640 7.25830160 4.44941940
16.08760110 8.29248320 8.66145150
16.68930480 5.92575620 8.74580085
18.44688810 8.58759000 10.08922620
19.01651970 7.15452200 10.06126590
19.15661580 5.36493600 4.40966745
18.68725950 4.37801280 5.71071555
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2381
Maximum index for augmentation-charges 1421 (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) : 0.1452948E+04 (-0.4420814E+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 = 14191.29452183
-Hartree energ DENC = -19704.11245772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98010738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00256731
eigenvalues EBANDS = -1104.06119796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.94835840 eV
energy without entropy = 1452.95092572 energy(sigma->0) = 1452.94921418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1226376E+04 (-0.1151138E+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 = 14191.29452183
-Hartree energ DENC = -19704.11245772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98010738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03245872
eigenvalues EBANDS = -2330.47187233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.57271006 eV
energy without entropy = 226.54025134 energy(sigma->0) = 226.56189049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5884656E+03 (-0.5846901E+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 = 14191.29452183
-Hartree energ DENC = -19704.11245772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98010738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01716921
eigenvalues EBANDS = -2918.92220368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.89291080 eV
energy without entropy = -361.91008001 energy(sigma->0) = -361.89863387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7132120E+02 (-0.7107286E+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 = 14191.29452183
-Hartree energ DENC = -19704.11245772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98010738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04182220
eigenvalues EBANDS = -2990.26805969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21411381 eV
energy without entropy = -433.25593602 energy(sigma->0) = -433.22805455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1603034E+01 (-0.1600302E+01)
number of electron 184.0000010 magnetization
augmentation part 8.3219558 magnetization
Broyden mixing:
rms(total) = 0.42802E+01 rms(broyden)= 0.42777E+01
rms(prec ) = 0.44411E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -19704.11245772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98010738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04213260
eigenvalues EBANDS = -2991.87140385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81714758 eV
energy without entropy = -434.85928018 energy(sigma->0) = -434.83119178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4652645E+02 (-0.1491607E+02)
number of electron 184.0000014 magnetization
augmentation part 6.4213160 magnetization
Broyden mixing:
rms(total) = 0.20898E+01 rms(broyden)= 0.20890E+01
rms(prec ) = 0.21282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20134.43357501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41384547
PAW double counting = 10118.53653464 -9973.07745491
entropy T*S EENTRO = 0.03917038
eigenvalues EBANDS = -2535.30544499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.29069701 eV
energy without entropy = -388.32986739 energy(sigma->0) = -388.30375380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3493174E+01 (-0.1363101E+01)
number of electron 184.0000014 magnetization
augmentation part 6.1245063 magnetization
Broyden mixing:
rms(total) = 0.10479E+01 rms(broyden)= 0.10476E+01
rms(prec ) = 0.10730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
1.2823 1.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20278.01373569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66674617
PAW double counting = 15021.78791024 -14877.07134411
entropy T*S EENTRO = 0.02619957
eigenvalues EBANDS = -2395.72952651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.79752291 eV
energy without entropy = -384.82372247 energy(sigma->0) = -384.80625609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1456718E+01 (-0.2251380E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2171526 magnetization
Broyden mixing:
rms(total) = 0.43970E+00 rms(broyden)= 0.43963E+00
rms(prec ) = 0.45896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.2665 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20351.05407651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61715407
PAW double counting = 17203.33459717 -17058.83866753
entropy T*S EENTRO = 0.03170026
eigenvalues EBANDS = -2324.96773986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34080497 eV
energy without entropy = -383.37250523 energy(sigma->0) = -383.35137172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5635704E+00 (-0.1395654E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1903366 magnetization
Broyden mixing:
rms(total) = 0.12735E+00 rms(broyden)= 0.12721E+00
rms(prec ) = 0.14633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.2844 1.1146 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20434.42376881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83529189
PAW double counting = 18896.57871141 -18752.39403091
entropy T*S EENTRO = 0.02198582
eigenvalues EBANDS = -2244.93165135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77723453 eV
energy without entropy = -382.79922035 energy(sigma->0) = -382.78456313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7312475E-01 (-0.2333967E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1831138 magnetization
Broyden mixing:
rms(total) = 0.98558E-01 rms(broyden)= 0.98386E-01
rms(prec ) = 0.11541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.3056 1.1337 0.9725 0.7973 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20451.80418064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28664924
PAW double counting = 18961.86020672 -18817.64409323
entropy T*S EENTRO = 0.03885929
eigenvalues EBANDS = -2227.97777859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70410978 eV
energy without entropy = -382.74296907 energy(sigma->0) = -382.71706288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2115234E-01 (-0.2289735E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1781359 magnetization
Broyden mixing:
rms(total) = 0.89388E-01 rms(broyden)= 0.89210E-01
rms(prec ) = 0.10669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.2217 1.4569 1.1343 1.1343 0.8796 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20461.30438073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50309133
PAW double counting = 18990.27628631 -18846.03585682
entropy T*S EENTRO = 0.03838606
eigenvalues EBANDS = -2218.69671101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68295744 eV
energy without entropy = -382.72134350 energy(sigma->0) = -382.69575279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1122104E-01 (-0.3484001E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1807175 magnetization
Broyden mixing:
rms(total) = 0.79312E-01 rms(broyden)= 0.79149E-01
rms(prec ) = 0.91770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.0035 2.0035 1.0707 1.0707 0.7465 0.7465 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20478.46190376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77123112
PAW double counting = 18979.46206758 -18835.15715912
entropy T*S EENTRO = 0.03042124
eigenvalues EBANDS = -2201.85262089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67173640 eV
energy without entropy = -382.70215764 energy(sigma->0) = -382.68187682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2351328E-01 (-0.6661901E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1777737 magnetization
Broyden mixing:
rms(total) = 0.56661E-01 rms(broyden)= 0.56568E-01
rms(prec ) = 0.68392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.1663 2.1663 1.0826 1.0826 0.7408 0.7408 0.5246 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20487.14038171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92931440
PAW double counting = 18974.71233352 -18830.39051618
entropy T*S EENTRO = 0.04040060
eigenvalues EBANDS = -2193.33560119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64822313 eV
energy without entropy = -382.68862373 energy(sigma->0) = -382.66168999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9472747E-02 (-0.2152124E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1747227 magnetization
Broyden mixing:
rms(total) = 0.40647E-01 rms(broyden)= 0.40621E-01
rms(prec ) = 0.51472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.5380 2.5380 1.1344 1.1344 0.8602 0.8602 0.7141 0.7141 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20497.99513987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10019163
PAW double counting = 18962.66886515 -18818.32271501
entropy T*S EENTRO = 0.03993777
eigenvalues EBANDS = -2182.66611748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63875038 eV
energy without entropy = -382.67868815 energy(sigma->0) = -382.65206297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2937637E-02 (-0.3444483E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1734150 magnetization
Broyden mixing:
rms(total) = 0.29043E-01 rms(broyden)= 0.28892E-01
rms(prec ) = 0.35794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
3.1141 2.5485 0.9824 0.9824 1.0563 1.0563 0.9342 0.6291 0.6291 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20514.63839838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34192867
PAW double counting = 18947.78296481 -18803.40432479
entropy T*S EENTRO = 0.03798016
eigenvalues EBANDS = -2166.29219065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63581274 eV
energy without entropy = -382.67379291 energy(sigma->0) = -382.64847280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3392779E-02 (-0.6087535E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1719011 magnetization
Broyden mixing:
rms(total) = 0.16314E-01 rms(broyden)= 0.16264E-01
rms(prec ) = 0.21804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.3603 2.4868 1.0107 1.0107 1.1198 1.1198 1.0623 0.7465 0.6407 0.6407
0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20523.88333231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45248901
PAW double counting = 18930.98906825 -18786.59839398
entropy T*S EENTRO = 0.03811931
eigenvalues EBANDS = -2157.17338322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63920552 eV
energy without entropy = -382.67732483 energy(sigma->0) = -382.65191196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7526318E-02 (-0.2521872E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1713250 magnetization
Broyden mixing:
rms(total) = 0.10795E-01 rms(broyden)= 0.10779E-01
rms(prec ) = 0.15433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
3.7931 2.4745 1.4952 1.2969 1.0009 1.0009 1.0476 1.0476 0.6362 0.6362
0.4096 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20529.72927267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50105677
PAW double counting = 18924.88650921 -18780.49398194
entropy T*S EENTRO = 0.03854113
eigenvalues EBANDS = -2151.38581175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64673184 eV
energy without entropy = -382.68527297 energy(sigma->0) = -382.65957888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1202313E-01 (-0.2160531E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1706956 magnetization
Broyden mixing:
rms(total) = 0.10432E-01 rms(broyden)= 0.10410E-01
rms(prec ) = 0.12860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
4.3924 2.4569 2.2182 1.0131 1.0131 1.1191 1.1191 0.9332 0.9332 0.6434
0.6434 0.4098 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20537.52255096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54537631
PAW double counting = 18914.02520200 -18769.63070092
entropy T*S EENTRO = 0.03817144
eigenvalues EBANDS = -2143.65048027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65875497 eV
energy without entropy = -382.69692642 energy(sigma->0) = -382.67147879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7813776E-02 (-0.1458008E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1712621 magnetization
Broyden mixing:
rms(total) = 0.98690E-02 rms(broyden)= 0.98360E-02
rms(prec ) = 0.11405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
5.2782 2.4604 2.4604 1.0494 1.0494 1.1489 1.1489 1.1474 0.9073 0.9073
0.6382 0.6382 0.4103 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20541.76832999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56254689
PAW double counting = 18910.26087141 -18765.86549783
entropy T*S EENTRO = 0.03883488
eigenvalues EBANDS = -2139.43122153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66656875 eV
energy without entropy = -382.70540363 energy(sigma->0) = -382.67951371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6892812E-02 (-0.9268879E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1713047 magnetization
Broyden mixing:
rms(total) = 0.59147E-02 rms(broyden)= 0.58979E-02
rms(prec ) = 0.67645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
5.9017 2.5442 2.5442 1.2660 1.2660 1.1206 1.1206 1.1131 0.9123 0.8025
0.8025 0.6395 0.6395 0.4102 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20544.35112862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56663625
PAW double counting = 18910.81639201 -18766.41982623
entropy T*S EENTRO = 0.03833455
eigenvalues EBANDS = -2136.86009694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67346156 eV
energy without entropy = -382.71179611 energy(sigma->0) = -382.68623975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4292645E-02 (-0.3546801E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1708670 magnetization
Broyden mixing:
rms(total) = 0.47473E-02 rms(broyden)= 0.47254E-02
rms(prec ) = 0.54202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
6.3427 2.9179 2.4516 1.3080 1.3080 1.1966 1.0231 1.0231 0.9895 0.9895
0.6407 0.6407 0.7950 0.7950 0.4102 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20545.32675551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56562229
PAW double counting = 18913.92211155 -18769.52552731
entropy T*S EENTRO = 0.03827898
eigenvalues EBANDS = -2135.88771164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67775421 eV
energy without entropy = -382.71603319 energy(sigma->0) = -382.69051387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3253733E-02 (-0.1476457E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1710056 magnetization
Broyden mixing:
rms(total) = 0.21232E-02 rms(broyden)= 0.21166E-02
rms(prec ) = 0.26743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
6.9596 3.1578 2.3457 1.5555 1.3500 1.3500 1.0655 1.0655 1.1158 1.1158
0.6406 0.6406 0.8121 0.8121 0.8327 0.4102 0.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20545.84090536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55941194
PAW double counting = 18916.93600674 -18772.53910675
entropy T*S EENTRO = 0.03842554
eigenvalues EBANDS = -2135.37106748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68100794 eV
energy without entropy = -382.71943348 energy(sigma->0) = -382.69381646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3613441E-02 (-0.2001672E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1710151 magnetization
Broyden mixing:
rms(total) = 0.14399E-02 rms(broyden)= 0.14372E-02
rms(prec ) = 0.17764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
7.4476 3.6161 2.3552 2.3552 1.1763 1.1763 1.0465 1.0465 1.1825 1.1825
0.6408 0.6408 0.8602 0.8602 0.8660 0.8660 0.4102 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.28053769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55360144
PAW double counting = 18920.16842473 -18775.77059168
entropy T*S EENTRO = 0.03839778
eigenvalues EBANDS = -2134.93014338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68462138 eV
energy without entropy = -382.72301916 energy(sigma->0) = -382.69742064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1848662E-02 (-0.8930334E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1708550 magnetization
Broyden mixing:
rms(total) = 0.11916E-02 rms(broyden)= 0.11898E-02
rms(prec ) = 0.13788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
7.6559 3.9259 2.4072 2.4072 1.6028 1.3870 1.1263 1.1263 1.0927 1.0927
0.6406 0.6406 0.9579 0.9080 0.9080 0.8336 0.8336 0.4102 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.43676569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55039460
PAW double counting = 18921.70970297 -18777.31197397
entropy T*S EENTRO = 0.03832490
eigenvalues EBANDS = -2134.77238028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68647004 eV
energy without entropy = -382.72479495 energy(sigma->0) = -382.69924501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1003196E-02 (-0.4552527E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1707667 magnetization
Broyden mixing:
rms(total) = 0.15045E-02 rms(broyden)= 0.15019E-02
rms(prec ) = 0.16751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
7.8310 4.4223 2.5323 2.5323 1.5936 1.0843 1.0843 1.2869 1.2869 1.0774
1.0774 0.6407 0.6407 0.9491 0.9491 0.8174 0.8174 0.8237 0.4102 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.49364299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54856106
PAW double counting = 18920.68641498 -18776.28880664
entropy T*S EENTRO = 0.03829314
eigenvalues EBANDS = -2134.71452022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68747324 eV
energy without entropy = -382.72576638 energy(sigma->0) = -382.70023762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4025605E-03 (-0.1093035E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1707880 magnetization
Broyden mixing:
rms(total) = 0.42712E-03 rms(broyden)= 0.42196E-03
rms(prec ) = 0.51160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
8.1786 4.8829 2.6732 2.6732 1.7246 1.7246 1.1606 1.1606 1.0946 1.0946
0.6407 0.6407 1.1158 1.1158 1.0538 0.8562 0.8562 0.8306 0.8306 0.4102
0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.53224185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54802625
PAW double counting = 18920.68682974 -18776.28925343
entropy T*S EENTRO = 0.03835162
eigenvalues EBANDS = -2134.67581555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68787580 eV
energy without entropy = -382.72622742 energy(sigma->0) = -382.70065967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3127099E-03 (-0.2589184E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1708824 magnetization
Broyden mixing:
rms(total) = 0.77476E-03 rms(broyden)= 0.77322E-03
rms(prec ) = 0.84179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
8.3063 5.1754 2.6368 2.6368 1.8073 1.8073 1.1030 1.1030 1.0911 1.0911
0.6407 0.6407 1.1106 1.0294 1.0294 0.8636 0.8636 0.8568 0.8568 0.4102
0.5482 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.57732617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54773488
PAW double counting = 18919.94947367 -18775.55188047
entropy T*S EENTRO = 0.03837948
eigenvalues EBANDS = -2134.63079733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68818851 eV
energy without entropy = -382.72656799 energy(sigma->0) = -382.70098167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4391665E-04 (-0.1639558E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1708567 magnetization
Broyden mixing:
rms(total) = 0.38676E-03 rms(broyden)= 0.38618E-03
rms(prec ) = 0.42447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
8.4304 5.1787 2.7154 2.5995 2.0062 2.0062 1.0857 1.0857 1.0250 1.0250
1.0428 1.0428 0.6407 0.6407 1.0944 1.0944 0.8516 0.8516 0.9334 0.8707
0.8707 0.4102 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.58197159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54779273
PAW double counting = 18920.02643323 -18775.62897003
entropy T*S EENTRO = 0.03835847
eigenvalues EBANDS = -2134.62610267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68823243 eV
energy without entropy = -382.72659090 energy(sigma->0) = -382.70101858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6101293E-04 (-0.4063645E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1708144 magnetization
Broyden mixing:
rms(total) = 0.16171E-03 rms(broyden)= 0.16083E-03
rms(prec ) = 0.19933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
8.5123 5.6907 2.9793 2.5322 2.1598 2.1598 1.0310 1.0310 1.0708 1.0708
1.1025 1.1025 0.6407 0.6407 1.1564 1.1564 0.8764 0.8764 0.9534 0.8834
0.8530 0.8530 0.4102 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.59552224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54785982
PAW double counting = 18919.93439514 -18775.53696048
entropy T*S EENTRO = 0.03834879
eigenvalues EBANDS = -2134.61264189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68829344 eV
energy without entropy = -382.72664223 energy(sigma->0) = -382.70107637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6823800E-04 (-0.1393711E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1708141 magnetization
Broyden mixing:
rms(total) = 0.11471E-03 rms(broyden)= 0.11466E-03
rms(prec ) = 0.13907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7037
8.7232 5.8782 3.4873 2.3866 2.3866 1.7662 1.7662 1.0354 1.0354 1.0625
1.0625 1.1075 1.1075 0.6407 0.6407 1.1486 0.4102 1.0350 1.0350 0.8632
0.8632 0.8720 0.8720 0.8594 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.60377959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54783332
PAW double counting = 18919.76337934 -18775.36593712
entropy T*S EENTRO = 0.03834939
eigenvalues EBANDS = -2134.60443445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68836168 eV
energy without entropy = -382.72671106 energy(sigma->0) = -382.70114481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3868704E-04 (-0.1144795E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1708244 magnetization
Broyden mixing:
rms(total) = 0.70924E-04 rms(broyden)= 0.70887E-04
rms(prec ) = 0.86467E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.7296 6.3606 3.8432 2.5299 2.5299 2.0608 2.0608 1.0189 1.0189 1.0796
1.0796 1.1065 1.1065 1.1905 1.1905 0.6407 0.6407 0.4102 0.8971 0.8971
0.8403 0.8403 0.9541 0.8741 0.8741 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.61357911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54792148
PAW double counting = 18919.71502738 -18775.31755174
entropy T*S EENTRO = 0.03835009
eigenvalues EBANDS = -2134.59479589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68840036 eV
energy without entropy = -382.72675046 energy(sigma->0) = -382.70118373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2087248E-04 (-0.6440808E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1708258 magnetization
Broyden mixing:
rms(total) = 0.73517E-04 rms(broyden)= 0.73328E-04
rms(prec ) = 0.84608E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
8.8149 6.7330 4.3843 2.7127 2.5034 1.8908 1.8908 1.0422 1.0422 1.4176
1.2671 1.2671 1.0660 1.0660 1.1066 1.1066 0.6407 0.6407 0.4102 0.9722
0.9722 0.8514 0.8514 0.8692 0.8692 0.8579 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.61788330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54793861
PAW double counting = 18919.81790728 -18775.42044091
entropy T*S EENTRO = 0.03835445
eigenvalues EBANDS = -2134.59052479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68842124 eV
energy without entropy = -382.72677569 energy(sigma->0) = -382.70120605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9121912E-05 (-0.4161806E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1708258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.29452183
-Hartree energ DENC = -20546.62087308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54794871
PAW double counting = 18919.84403930 -18775.44659419
entropy T*S EENTRO = 0.03834859
eigenvalues EBANDS = -2134.58752712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68843036 eV
energy without entropy = -382.72677895 energy(sigma->0) = -382.70121322
--------------------------------------------------------------------------------------------------------
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 -57.5402 2 -57.3622 3 -57.9375 4 -57.6675 5 -57.6063
6 -58.0336 7 -92.9689 8 -93.4860 9 -93.0854 10 -92.7917
11 -92.7294 12 -93.2403 13 -93.5742 14 -93.1430 15 -92.7111
16 -93.0367 17 -79.2934 18 -79.6367 19 -80.4093 20 -80.2287
21 -79.5398 22 -79.8588 23 -80.4941 24 -80.3180 25 -71.9030
26 -72.1926 27 -72.2252 28 -71.9615 29 -72.4186 30 -72.2570
31 -41.6660 32 -41.5591 33 -43.2673 34 -41.1868 35 -41.1329
36 -41.2595 37 -41.7249 38 -41.7577 39 -41.6841 40 -44.7147
41 -44.6484 42 -39.7306 43 -39.8328 44 -39.5856 45 -39.7775
46 -39.7739 47 -39.8717 48 -42.8063 49 -42.9603 50 -42.8145
51 -42.9638 52 -41.7802 53 -41.7117 54 -43.6157 55 -41.4561
56 -41.3492 57 -41.4542 58 -41.8205 59 -41.8590 60 -41.8116
61 -44.9245 62 -44.6038 63 -39.8289 64 -39.8941 65 -39.7451
66 -39.6251 67 -39.9156 68 -39.9834 69 -44.8972 70 -44.5881
71 -42.5555 72 -42.8504
E-fermi : -5.1201 XC(G=0): -1.0336 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0784 2.00000
2 -24.9819 2.00000
3 -24.4977 2.00000
4 -24.4224 2.00000
5 -24.2032 2.00000
6 -23.9729 2.00000
7 -23.7038 2.00000
8 -23.4183 2.00000
9 -21.3153 2.00000
10 -20.4353 2.00000
11 -20.2976 2.00000
12 -20.2662 2.00000
13 -19.6044 2.00000
14 -19.4182 2.00000
15 -17.3116 2.00000
16 -17.1784 2.00000
17 -16.8269 2.00000
18 -16.6514 2.00000
19 -16.4265 2.00000
20 -16.2333 2.00000
21 -13.7383 2.00000
22 -13.5608 2.00000
23 -13.3953 2.00000
24 -13.1761 2.00000
25 -12.8605 2.00000
26 -12.7619 2.00000
27 -12.5619 2.00000
28 -12.5584 2.00000
29 -12.4909 2.00000
30 -12.2793 2.00000
31 -12.0581 2.00000
32 -11.7441 2.00000
33 -11.5822 2.00000
34 -11.3276 2.00000
35 -11.2888 2.00000
36 -11.1206 2.00000
37 -10.5638 2.00000
38 -10.4664 2.00000
39 -10.2600 2.00000
40 -10.1313 2.00000
41 -10.0251 2.00000
42 -9.8826 2.00000
43 -9.8694 2.00000
44 -9.7456 2.00000
45 -9.6907 2.00000
46 -9.6580 2.00000
47 -9.5085 2.00000
48 -9.4959 2.00000
49 -9.4066 2.00000
50 -9.3532 2.00000
51 -9.2956 2.00000
52 -9.1990 2.00000
53 -9.1515 2.00000
54 -9.0939 2.00000
55 -9.0604 2.00000
56 -8.9112 2.00000
57 -8.8245 2.00000
58 -8.6933 2.00000
59 -8.6763 2.00000
60 -8.6058 2.00000
61 -8.4544 2.00000
62 -8.4038 2.00000
63 -8.2458 2.00000
64 -8.1493 2.00000
65 -8.1412 2.00000
66 -8.0460 2.00000
67 -7.9835 2.00000
68 -7.8812 2.00000
69 -7.8653 2.00000
70 -7.7599 2.00000
71 -7.5955 2.00000
72 -7.4550 2.00000
73 -7.4294 2.00000
74 -7.3163 2.00000
75 -7.2249 2.00000
76 -7.0950 2.00000
77 -7.0407 2.00000
78 -6.9993 2.00000
79 -6.8852 2.00000
80 -6.8120 2.00000
81 -6.7769 2.00000
82 -6.7101 2.00000
83 -6.7030 2.00000
84 -6.4956 2.00000
85 -6.1406 2.00000
86 -6.0847 2.00000
87 -5.8886 2.00000
88 -5.8542 2.00000
89 -5.6356 2.00162
90 -5.3443 2.06712
91 -5.2978 2.01884
92 -5.2580 1.91241
93 -0.8502 -0.00000
94 -0.7493 -0.00000
95 -0.3756 -0.00000
96 -0.3298 -0.00000
97 -0.1972 -0.00000
98 -0.1026 -0.00000
99 -0.0405 -0.00000
100 -0.0203 -0.00000
101 0.1592 -0.00000
102 0.2383 0.00000
103 0.2777 0.00000
104 0.3501 0.00000
105 0.3733 0.00000
106 0.4003 0.00000
107 0.5111 0.00000
108 0.5251 0.00000
109 0.5488 0.00000
110 0.6076 0.00000
111 0.6291 0.00000
112 0.6623 0.00000
113 0.6762 0.00000
114 0.7091 0.00000
115 0.7523 0.00000
116 0.7696 0.00000
117 0.8099 0.00000
118 0.8233 0.00000
119 0.8355 0.00000
120 0.8547 0.00000
121 0.9029 0.00000
122 0.9270 0.00000
123 0.9334 0.00000
124 1.0488 0.00000
125 1.0626 0.00000
126 1.0789 0.00000
127 1.0881 0.00000
128 1.1158 0.00000
129 1.1629 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.098 0.202 -0.036 0.015 0.031 -0.006
-3.068 1.327 -0.075 -0.158 0.038 -0.008 -0.017 0.004
0.098 -0.075 1.589 -0.001 -0.006 0.137 -0.003 0.005
0.202 -0.158 -0.001 1.584 -0.002 -0.003 0.131 -0.002
-0.036 0.038 -0.006 -0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 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 5007.95332 3855.74296 5327.58557 616.70665 -443.58017 1369.68217
Hartree 7001.06779 5969.94844 7575.60770 525.60943 -379.57955 1320.02080
E(xc) -724.20071 -724.46320 -724.22298 0.27619 -0.34470 -0.10361
Local -14000.78976-11807.18665-14872.70449 -1137.12337 803.12975 -2691.30735
n-local -66.80287 -64.73534 -66.18857 -0.28167 0.66363 -1.44816
augment 11.02760 10.12443 10.18783 -0.30129 1.39780 -0.05377
Kinetic 2749.32301 2744.48821 2723.26045 -6.67871 20.38658 4.46155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6588812 -3.3184048 -13.7117443 -1.7927694 2.0733382 1.2516310
in kB -1.7194712 -0.5907414 -2.4409607 -0.3191483 0.3690950 0.2228150
external PRESSURE = -1.5837244 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
-----------------------------------------------------------------------------------------------
0.970E+02 -.314E+02 -.107E+03 -.958E+02 0.301E+02 0.103E+03 -.133E+01 0.140E+01 0.321E+01 -.862E-04 -.104E-04 0.455E-04
0.550E+02 0.183E+03 0.279E+02 -.546E+02 -.180E+03 -.277E+02 -.330E+00 -.300E+01 -.229E+00 -.443E-04 -.931E-04 -.426E-04
0.152E+03 0.112E+03 0.250E+02 -.151E+03 -.109E+03 -.248E+02 -.163E+01 -.263E+01 -.239E+00 -.665E-04 -.734E-05 0.658E-05
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0.772E+02 -.575E+02 -.909E+02 -.745E+02 0.569E+02 0.894E+02 -.281E+01 0.740E+00 0.130E+01 0.231E-03 -.913E-04 0.102E-03
0.544E+02 -.149E+03 -.637E+02 -.522E+02 0.148E+03 0.624E+02 -.224E+01 0.168E+01 0.123E+01 0.471E-04 -.433E-04 0.678E-04
0.837E+02 0.561E+02 0.158E+01 -.854E+02 -.577E+02 -.277E+01 0.161E+01 0.153E+01 0.948E+00 0.121E-04 0.166E-04 0.568E-04
0.114E+03 0.234E+02 -.221E+02 -.114E+03 -.263E+02 0.238E+02 0.264E+00 0.271E+01 -.159E+01 -.339E-04 -.465E-04 0.174E-04
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-.512E+02 0.943E+02 0.760E+02 0.526E+02 -.953E+02 -.769E+02 -.138E+01 0.889E+00 0.114E+01 0.421E-03 -.287E-03 -.168E-03
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-.315E+02 -.490E+02 -.474E+02 0.296E+02 0.519E+02 0.478E+02 0.200E+01 -.290E+01 -.332E+00 0.253E-03 -.404E-03 0.136E-03
-.395E+02 -.874E+02 -.558E+02 0.376E+02 0.871E+02 0.585E+02 0.187E+01 0.241E+00 -.282E+01 0.506E-04 -.811E-04 0.482E-04
-.206E+03 0.103E+03 0.495E+02 0.208E+03 -.105E+03 -.511E+02 -.192E+01 0.187E+01 0.126E+01 -.256E-03 -.976E-04 0.687E-04
0.577E+02 0.979E+02 0.879E+02 -.591E+02 -.987E+02 -.893E+02 0.868E+00 0.106E+01 0.991E+00 0.527E-03 -.238E-03 0.922E-04
0.724E+02 0.109E+03 -.104E+03 -.750E+02 -.109E+03 0.105E+03 0.304E+01 0.544E+00 -.925E+00 0.260E-03 -.560E-04 -.415E-03
-.887E+02 -.660E+02 0.261E+03 0.124E+03 0.639E+02 -.272E+03 -.361E+02 0.222E+01 0.102E+02 -.635E-04 -.340E-04 -.122E-03
0.668E+02 -.558E+02 -.106E+03 -.721E+02 0.532E+02 0.124E+03 0.617E+01 0.293E+01 -.178E+02 -.344E-03 0.152E-04 -.242E-04
0.617E+02 -.111E+03 0.243E+03 -.281E+02 0.103E+03 -.241E+03 -.337E+02 0.870E+01 -.171E+01 -.499E-04 -.704E-04 -.626E-04
0.232E+03 -.228E+03 -.520E+02 -.216E+03 0.261E+03 0.435E+02 -.157E+02 -.330E+02 0.862E+01 -.119E-03 -.581E-04 0.113E-03
-.295E+02 0.236E+02 0.290E+03 0.144E+02 -.527E+02 -.309E+03 0.151E+02 0.289E+02 0.187E+02 0.281E-03 -.946E-04 0.393E-05
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-.822E+02 -.117E+03 0.249E+03 0.711E+02 0.840E+02 -.254E+03 0.110E+02 0.328E+02 0.536E+01 0.101E-03 -.912E-04 -.920E-04
-.308E+03 -.173E+03 -.287E+02 0.335E+03 0.160E+03 0.611E+01 -.265E+02 0.135E+02 0.231E+02 -.137E-04 -.119E-03 -.690E-05
-.992E+01 0.497E+02 -.544E+01 0.965E+01 -.516E+02 0.597E+01 0.310E+00 0.197E+01 -.562E+00 -.151E-03 -.198E-03 -.847E-04
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0.374E+01 -.120E+03 0.661E+02 -.169E+02 0.119E+03 -.708E+02 0.132E+02 -.504E-01 0.441E+01 0.487E-03 0.101E-03 -.476E-05
-.342E+02 0.125E+03 -.331E+01 0.329E+02 -.126E+03 0.384E+01 0.145E+01 0.703E+00 0.433E+00 0.252E-03 -.326E-03 -.178E-03
-.575E+02 0.811E+02 -.204E+03 0.393E+02 -.894E+02 0.208E+03 0.116E+02 0.446E+01 -.690E+01 0.585E-04 -.721E-04 -.342E-03
-.737E+02 0.184E+03 0.102E+03 0.613E+02 -.185E+03 -.109E+03 0.144E+02 0.742E+00 0.573E+01 -.751E-04 0.139E-03 0.579E-04
0.437E+02 0.278E+02 -.718E+02 -.453E+02 -.305E+02 0.761E+02 0.164E+01 0.271E+01 -.421E+01 -.257E-04 0.621E-05 0.114E-04
0.870E+01 -.739E+02 -.425E+02 -.757E+01 0.787E+02 0.443E+02 -.112E+01 -.484E+01 -.175E+01 -.218E-04 -.506E-05 0.139E-04
0.445E+02 -.452E+02 0.772E+02 -.503E+02 0.483E+02 -.809E+02 0.600E+01 -.321E+01 0.385E+01 -.209E-05 -.802E-05 -.122E-04
0.261E+02 0.630E+02 -.497E+02 -.268E+02 -.653E+02 0.546E+02 0.719E+00 0.227E+01 -.485E+01 -.119E-04 -.226E-04 -.974E-05
-.368E+02 0.599E+02 0.337E+02 0.415E+02 -.618E+02 -.357E+02 -.467E+01 0.190E+01 0.196E+01 -.945E-05 -.326E-04 -.147E-04
0.491E+02 0.582E+02 0.413E+02 -.531E+02 -.600E+02 -.446E+02 0.391E+01 0.172E+01 0.331E+01 -.282E-05 -.203E-04 -.907E-05
0.712E+02 0.143E+02 0.468E+02 -.751E+02 -.138E+02 -.505E+02 0.387E+01 -.550E+00 0.366E+01 -.139E-04 -.135E-05 -.298E-05
0.561E+02 0.405E+02 -.475E+02 -.583E+02 -.423E+02 0.519E+02 0.226E+01 0.178E+01 -.449E+01 -.174E-04 0.202E-05 0.133E-04
0.248E+01 0.676E+02 0.276E+02 0.726E+00 -.714E+02 -.293E+02 -.325E+01 0.390E+01 0.173E+01 -.126E-04 -.195E-05 -.308E-05
0.635E+02 -.601E+02 0.933E+02 -.680E+02 0.640E+02 -.988E+02 0.453E+01 -.399E+01 0.564E+01 -.670E-05 -.115E-04 -.119E-04
0.112E+03 -.813E-01 -.450E+02 -.120E+03 -.172E+01 0.483E+02 0.730E+01 0.182E+01 -.335E+01 -.439E-04 -.173E-04 0.357E-04
-.128E+02 -.341E+02 0.482E+02 0.137E+02 0.349E+02 -.509E+02 -.100E+01 -.827E+00 0.282E+01 -.217E-04 0.345E-04 -.591E-04
0.761E+01 -.625E+02 -.271E+02 -.770E+01 0.650E+02 0.291E+02 0.572E-01 -.248E+01 -.194E+01 -.356E-04 0.592E-04 0.111E-04
-.135E+02 0.407E+02 -.851E+01 0.148E+02 -.426E+02 0.989E+01 -.143E+01 0.205E+01 -.156E+01 0.107E-03 -.928E-04 0.192E-04
-.703E+01 0.227E+02 0.560E+02 0.715E+01 -.235E+02 -.590E+02 -.958E-01 0.752E+00 0.299E+01 0.532E-04 -.571E-04 -.823E-04
0.258E+02 0.598E+02 -.130E+01 -.279E+02 -.620E+02 -.511E-01 0.199E+01 0.206E+01 0.132E+01 -.178E-04 -.683E-04 -.153E-04
-.176E+02 0.437E+02 -.314E+02 0.204E+02 -.453E+02 0.328E+02 -.256E+01 0.146E+01 -.125E+01 0.491E-04 -.697E-04 0.249E-04
0.853E+02 -.184E+02 -.264E+02 -.914E+02 0.204E+02 0.254E+02 0.656E+01 -.211E+01 0.107E+01 -.951E-04 0.279E-04 0.113E-04
-.189E+02 -.432E+02 -.789E+02 0.223E+02 0.475E+02 0.839E+02 -.340E+01 -.423E+01 -.482E+01 0.297E-04 0.513E-04 0.848E-04
-.412E+02 -.380E+02 0.689E+02 0.456E+02 0.400E+02 -.735E+02 -.464E+01 -.206E+01 0.486E+01 0.142E-03 0.509E-04 -.103E-03
0.109E+00 -.545E+02 -.594E+02 0.956E+00 0.578E+02 0.657E+02 -.104E+01 -.324E+01 -.636E+01 0.788E-04 0.780E-04 0.116E-03
-.207E+02 -.102E+02 -.857E+02 0.202E+02 0.103E+02 0.909E+02 0.505E+00 -.102E+00 -.523E+01 0.296E-05 -.186E-04 0.563E-05
-.935E+02 0.164E+02 -.778E+01 0.985E+02 -.183E+02 0.689E+01 -.492E+01 0.186E+01 0.847E+00 -.815E-05 -.319E-04 -.516E-05
-.360E+02 -.633E+02 0.743E+02 0.391E+02 0.705E+02 -.773E+02 -.300E+01 -.700E+01 0.292E+01 0.475E-04 0.233E-04 -.304E-04
0.140E+02 -.424E+01 -.815E+02 -.140E+02 0.326E+01 0.870E+02 -.984E-02 0.982E+00 -.535E+01 0.418E-04 -.234E-04 0.387E-04
0.420E+02 0.248E+02 0.438E+01 -.452E+02 -.285E+02 -.669E+01 0.331E+01 0.366E+01 0.230E+01 0.695E-04 -.480E-04 0.249E-04
0.403E+02 -.649E+02 -.103E+02 -.423E+02 0.694E+02 0.955E+01 0.211E+01 -.472E+01 0.780E+00 0.347E-04 0.206E-04 0.233E-04
0.112E+02 -.819E+02 0.140E+02 -.114E+02 0.867E+02 -.162E+02 0.178E+00 -.490E+01 0.214E+01 0.892E-05 -.491E-05 0.100E-04
0.428E+01 -.354E+02 -.735E+02 -.406E+01 0.359E+02 0.788E+02 -.229E+00 -.556E+00 -.532E+01 0.917E-05 -.780E-05 0.417E-04
0.621E+02 -.146E+02 -.303E+00 -.668E+02 0.123E+02 -.808E+00 0.473E+01 0.233E+01 0.112E+01 0.569E-05 -.153E-04 0.118E-04
-.360E+02 -.895E+02 0.874E+02 0.383E+02 0.962E+02 -.929E+02 -.214E+01 -.646E+01 0.520E+01 0.244E-04 0.151E-04 -.496E-04
-.371E+02 -.891E+02 -.701E+02 0.374E+02 0.943E+02 0.750E+02 -.339E+00 -.575E+01 -.541E+01 -.387E-05 -.190E-04 0.131E-04
-.465E+02 0.150E+02 0.511E+02 0.471E+02 -.151E+02 -.539E+02 -.715E+00 0.152E+00 0.293E+01 -.292E-04 -.611E-04 0.372E-04
-.712E+02 0.257E+02 -.189E+02 0.737E+02 -.266E+02 0.207E+02 -.246E+01 0.852E+00 -.168E+01 -.567E-04 -.270E-04 -.305E-04
0.377E+02 0.436E+02 -.172E+00 -.403E+02 -.450E+02 0.116E+01 0.263E+01 0.135E+01 -.930E+00 0.134E-03 -.169E-05 -.189E-04
0.702E+01 0.145E+01 0.522E+02 -.749E+01 0.102E+00 -.543E+02 0.525E+00 -.170E+01 0.242E+01 0.892E-04 -.872E-04 0.669E-04
0.374E+02 -.243E+01 -.273E+02 -.398E+02 0.450E+01 0.275E+02 0.237E+01 -.201E+01 -.104E+00 0.864E-04 -.388E-04 -.328E-04
0.185E+02 0.567E+02 -.248E+02 -.196E+02 -.596E+02 0.252E+02 0.113E+01 0.287E+01 -.297E+00 0.650E-04 0.206E-04 -.743E-04
-.271E+02 -.679E+02 -.550E+02 0.299E+02 0.853E+02 0.587E+02 -.150E+01 -.102E+02 -.206E+01 0.125E-04 0.320E-05 -.492E-04
-.806E+02 0.651E+02 -.445E+02 0.931E+02 -.750E+02 0.472E+02 -.768E+01 0.624E+01 -.162E+01 0.168E-04 -.171E-04 -.618E-04
-.679E+02 0.134E+02 0.624E+02 0.711E+02 -.125E+02 -.654E+02 -.446E+01 -.118E+01 0.411E+01 -.180E-03 -.198E-04 0.189E-03
-.357E+02 0.828E+02 -.310E+02 0.375E+02 -.876E+02 0.347E+02 -.200E+01 0.521E+01 -.395E+01 -.746E-04 0.233E-03 -.132E-03
-----------------------------------------------------------------------------------------------
0.432E+02 -.555E+02 -.294E+02 -.426E-12 -.227E-12 0.497E-12 -.432E+02 0.555E+02 0.294E+02 0.163E-02 -.309E-02 -.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23387 10.56432 4.71198 -0.131642 0.048390 -0.077954
7.78833 7.95597 3.97819 0.037279 0.107495 0.029722
3.88100 9.14166 3.22797 0.031926 -0.026491 0.001596
19.58047 12.75782 7.48154 -0.139951 -0.136596 -0.007147
16.68174 11.59382 7.50626 -0.078013 0.192417 -0.112650
18.08072 15.49369 7.47691 -0.019288 0.052288 0.002662
7.84568 9.82133 4.08352 -0.118874 -0.066708 -0.243821
4.82995 10.73639 3.49621 0.040301 -0.118873 0.028961
10.59181 10.81816 5.22641 -0.295312 -0.524633 -0.183639
13.26551 9.51840 5.22412 0.000663 -0.071417 0.302760
11.01928 8.45270 7.09978 0.069463 0.432193 -0.318450
18.39075 11.47349 6.76308 0.125844 0.001110 0.024314
19.50721 14.48755 6.80678 -0.086228 -0.057240 -0.103792
19.29910 8.42097 6.71364 0.046737 -0.171000 -0.378492
17.35660 6.39788 5.66407 -0.531963 0.239323 -0.483834
17.20948 7.31586 8.59430 0.415859 0.093787 0.010961
8.23130 10.48696 2.61701 -0.301731 0.093311 -0.147413
9.03063 10.22311 5.14240 0.799598 0.325921 0.304778
5.56329 11.25255 2.08277 -0.008800 0.050189 -0.090499
3.76941 11.95408 3.89871 -0.159398 0.066439 0.082174
18.32331 11.64305 5.11768 -0.094902 -0.181381 0.120271
18.98568 9.97345 7.12443 -0.084682 0.323497 0.072609
19.37580 14.27529 5.14705 -0.093286 -0.341193 0.310219
20.93167 15.31157 7.03771 0.154646 0.564773 0.479465
11.62942 9.54461 5.84771 0.034318 0.067824 -0.032810
10.15466 9.22631 8.36696 -0.542518 0.031640 -0.046902
13.93029 11.11724 5.32505 0.025389 -0.141961 -0.345746
17.93514 7.37663 6.96891 0.162999 0.367531 0.955587
18.30763 7.71521 9.91847 -6.603477 -3.785959 -3.471008
18.37858 5.15422 5.10480 1.901294 -0.637814 -1.047527
5.88369 9.99139 5.58724 -0.001791 0.009784 0.020131
6.46854 11.58405 5.07005 0.006703 -0.049096 -0.000638
7.45685 10.88463 2.15073 0.249680 -0.125301 0.143084
7.63378 7.50309 4.96701 -0.017696 -0.041549 0.045395
8.73964 7.57509 3.57868 0.016338 -0.003683 -0.008868
6.98682 7.61794 3.31063 -0.094378 -0.066168 -0.074508
3.08516 9.26575 2.47598 0.028406 -0.003496 0.023575
3.41522 8.78647 4.16218 0.008221 0.012979 -0.034470
4.55639 8.34516 2.87488 -0.047714 0.033248 0.011802
5.00966 11.71530 1.43165 0.039043 -0.040467 0.062721
2.91523 11.71031 4.29173 0.111607 0.017131 -0.047729
11.08580 11.21320 3.86728 -0.064969 -0.016110 0.159424
10.55742 11.98377 6.14205 -0.032291 0.111844 0.074743
13.99613 8.46300 6.02972 -0.132437 0.187952 -0.176802
13.32099 9.16425 3.77422 0.023860 0.022994 0.006407
10.08149 7.48593 6.48695 -0.117287 -0.147806 -0.041136
12.20268 7.78729 7.67630 0.183840 -0.144014 0.105832
9.19348 9.54949 8.20416 0.389801 -0.119509 0.072504
10.63050 9.82841 9.02943 0.054447 0.094195 0.091924
14.61809 11.41341 4.62440 -0.191275 -0.050876 0.277528
14.08868 11.56626 6.22345 0.026422 0.012386 -0.043180
19.46503 12.78898 8.57868 -0.028797 0.006533 -0.001501
20.59759 12.37720 7.29520 0.089515 -0.009194 -0.041564
18.68875 12.48826 4.79348 0.078827 0.171894 -0.071653
16.69439 11.40115 8.58526 0.003861 0.003901 0.143741
16.01284 10.85513 7.04064 0.047068 -0.030200 -0.009303
16.24166 12.59675 7.33878 0.100903 -0.171715 0.046749
18.05610 16.50209 7.03250 0.003574 -0.030681 0.027095
18.14197 15.60426 8.57156 -0.010703 0.008061 -0.020381
17.12051 15.00881 7.24628 -0.015648 -0.000796 0.012411
19.61794 15.01529 4.58232 0.108794 0.327481 -0.253931
20.94342 16.02152 7.71742 -0.011589 -0.475048 -0.456178
19.65055 8.32109 5.25402 -0.026234 0.006962 0.145645
20.47615 8.01007 7.52728 0.014295 -0.015404 0.063898
16.09893 5.75539 6.14297 -0.020812 0.031173 0.054709
17.10576 7.25830 4.44942 0.046364 -0.144811 0.257033
16.08760 8.29248 8.66145 0.007784 0.054801 0.119772
16.68930 5.92576 8.74580 0.062802 0.021127 0.132961
18.44689 8.58759 10.08923 1.288378 7.167349 1.580100
19.01652 7.15452 10.06127 4.829190 -3.600674 1.142984
19.15662 5.36494 4.40967 -1.306776 -0.244703 1.100056
18.68726 4.37801 5.71072 -0.255576 0.432641 -0.274783
-----------------------------------------------------------------------------------
total drift: 0.030854 -0.059055 0.018353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6884303592 eV
energy without entropy= -382.7267789483 energy(sigma->0) = -382.70121322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.507 0.017 2.197
3 0.671 1.502 0.017 2.190
4 0.671 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.668 0.966 0.339 1.973
8 0.672 0.959 0.319 1.950
9 0.676 0.948 0.254 1.879
10 0.677 0.973 0.233 1.883
11 0.681 0.986 0.236 1.903
12 0.665 0.955 0.331 1.951
13 0.673 0.962 0.320 1.955
14 0.673 0.968 0.278 1.919
15 0.679 0.993 0.250 1.922
16 0.678 0.960 0.216 1.854
17 1.244 2.944 0.010 4.199
18 1.236 2.968 0.005 4.209
19 1.241 2.953 0.010 4.204
20 1.245 2.945 0.010 4.200
21 1.244 2.951 0.010 4.205
22 1.234 2.979 0.005 4.217
23 1.241 2.957 0.010 4.209
24 1.245 2.938 0.010 4.193
25 0.973 2.185 0.006 3.164
26 0.962 2.236 0.014 3.212
27 0.962 2.231 0.013 3.206
28 0.974 2.197 0.006 3.177
29 0.975 2.352 0.020 3.346
30 0.964 2.211 0.013 3.188
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.150 0.001 0.000 0.151
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.150
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
47 0.153 0.001 0.000 0.154
48 0.158 0.004 0.000 0.162
49 0.162 0.004 0.000 0.166
50 0.158 0.004 0.000 0.162
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.157 0.006 0.000 0.163
62 0.151 0.005 0.000 0.157
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.199 0.007 0.000 0.206
70 0.193 0.006 0.000 0.200
71 0.150 0.003 0.000 0.153
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.15 55.83 3.02 92.00
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 680.497
User time (sec): 612.415
System time (sec): 68.082
Elapsed time (sec): 681.129
Maximum memory used (kb): 1303092.
Average memory used (kb): N/A
Minor page faults: 373847
Major page faults: 0
Voluntary context switches: 11390