./neb0_image04_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:12:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.628 0.631 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.340 0.535 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.425 0.571 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.622 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.645 0.341 0.316- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.354 0.591 0.599- 33 0.98 7 1.66
18 0.286 0.533 0.516- 9 1.64 7 1.65
19 0.438 0.606 0.508- 40 0.97 8 1.69
20 0.438 0.623 0.326- 41 0.98 8 1.66
21 0.535 0.608 0.382- 54 0.99 12 1.67
22 0.584 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.770 0.317- 62 0.97 13 1.66
25 0.216 0.460 0.592- 9 1.74 10 1.75 11 1.76
26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.76
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.266 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.360- 1 1.10
32 0.348 0.610 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.436 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.500 0.391- 3 1.10
38 0.446 0.466 0.331- 3 1.10
39 0.449 0.455 0.449- 3 1.10
40 0.469 0.620 0.513- 19 0.97
41 0.470 0.622 0.312- 20 0.98
42 0.234 0.582 0.638- 9 1.50
43 0.206 0.566 0.486- 9 1.49
44 0.187 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.428 0.371- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.540 0.734- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.661 0.613 0.368- 4 1.10
53 0.626 0.632 0.276- 4 1.10
54 0.539 0.657 0.378- 21 0.99
55 0.627 0.510 0.506- 5 1.10
56 0.569 0.502 0.522- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.725 0.513- 6 1.10
60 0.620 0.706 0.551- 6 1.10
61 0.556 0.780 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.530 0.442 0.219- 14 1.49
64 0.607 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363654370 0.561173750 0.412908740
0.359460020 0.449400000 0.558220040
0.455856100 0.490593690 0.394004020
0.627550330 0.631474400 0.350067260
0.594830400 0.537061500 0.502475500
0.639531530 0.736937190 0.503858920
0.340424260 0.534605270 0.523486230
0.425178610 0.571430520 0.408916510
0.235149250 0.537476920 0.557691770
0.193166960 0.451202070 0.699290050
0.216052010 0.391798450 0.516789080
0.584312880 0.569429120 0.387680070
0.621665660 0.719994570 0.386579440
0.578072780 0.444299570 0.247719720
0.547090340 0.309662380 0.314019950
0.645265180 0.340797720 0.315884490
0.353723180 0.591431160 0.599399660
0.285597650 0.532839200 0.516323180
0.438378580 0.606240180 0.507803790
0.438018130 0.622853160 0.325658820
0.534959220 0.607772780 0.382425570
0.584121200 0.504989180 0.320225390
0.566758850 0.734867510 0.375403020
0.648981080 0.769660000 0.316533780
0.215555080 0.459538350 0.591833530
0.210000720 0.412764750 0.406280290
0.142735960 0.490121430 0.719681680
0.590676310 0.366127720 0.290835280
0.686234260 0.387015590 0.264582230
0.523224530 0.266489230 0.226922240
0.353805500 0.525457180 0.360499680
0.348266190 0.609632060 0.395815600
0.383649430 0.609662220 0.589853500
0.350769000 0.410870170 0.508831190
0.343696440 0.435581060 0.621863870
0.395779740 0.448161650 0.568277170
0.491893710 0.500018220 0.391165700
0.446239090 0.466362190 0.330966470
0.449395610 0.455249490 0.448613900
0.469362120 0.619776550 0.513477570
0.469842240 0.622376550 0.312378740
0.233638630 0.581891040 0.637830270
0.206348100 0.565737560 0.485943850
0.186557040 0.378077450 0.713607290
0.224750220 0.480405080 0.765332000
0.259342340 0.355162420 0.522682360
0.178427360 0.347277240 0.543528080
0.237029540 0.427646430 0.370500940
0.182074620 0.436478970 0.384323480
0.141971330 0.539764950 0.734478120
0.114708700 0.476361880 0.686122820
0.661037570 0.613332110 0.368343040
0.626412150 0.632178130 0.276447960
0.538707710 0.656826220 0.378161360
0.626844790 0.510284040 0.505756170
0.568550320 0.501724330 0.522470560
0.595665230 0.577595720 0.552079350
0.634191980 0.789694590 0.522063460
0.675096440 0.725494130 0.513438570
0.620449100 0.706326070 0.551433040
0.555886660 0.780463230 0.372133220
0.666998620 0.805173100 0.341572910
0.530488020 0.441994920 0.218758700
0.607309020 0.460153450 0.170234660
0.567011410 0.258898720 0.375256710
0.510213870 0.347535770 0.357250010
0.654575080 0.346816600 0.413320780
0.649143830 0.269381070 0.287642110
0.699759010 0.427658400 0.294928150
0.689277130 0.389837570 0.197196940
0.500898240 0.289523480 0.186301350
0.540633730 0.231046850 0.193169700
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)
0.36365437 0.56117375 0.41290874
0.35946002 0.44940000 0.55822004
0.45585610 0.49059369 0.39400402
0.62755033 0.63147440 0.35006726
0.59483040 0.53706150 0.50247550
0.63953153 0.73693719 0.50385892
0.34042426 0.53460527 0.52348623
0.42517861 0.57143052 0.40891651
0.23514925 0.53747692 0.55769177
0.19316696 0.45120207 0.69929005
0.21605201 0.39179845 0.51678908
0.58431288 0.56942912 0.38768007
0.62166566 0.71999457 0.38657944
0.57807278 0.44429957 0.24771972
0.54709034 0.30966238 0.31401995
0.64526518 0.34079772 0.31588449
0.35372318 0.59143116 0.59939966
0.28559765 0.53283920 0.51632318
0.43837858 0.60624018 0.50780379
0.43801813 0.62285316 0.32565882
0.53495922 0.60777278 0.38242557
0.58412120 0.50498918 0.32022539
0.56675885 0.73486751 0.37540302
0.64898108 0.76966000 0.31653378
0.21555508 0.45953835 0.59183353
0.21000072 0.41276475 0.40628029
0.14273596 0.49012143 0.71968168
0.59067631 0.36612772 0.29083528
0.68623426 0.38701559 0.26458223
0.52322453 0.26648923 0.22692224
0.35380550 0.52545718 0.36049968
0.34826619 0.60963206 0.39581560
0.38364943 0.60966222 0.58985350
0.35076900 0.41087017 0.50883119
0.34369644 0.43558106 0.62186387
0.39577974 0.44816165 0.56827717
0.49189371 0.50001822 0.39116570
0.44623909 0.46636219 0.33096647
0.44939561 0.45524949 0.44861390
0.46936212 0.61977655 0.51347757
0.46984224 0.62237655 0.31237874
0.23363863 0.58189104 0.63783027
0.20634810 0.56573756 0.48594385
0.18655704 0.37807745 0.71360729
0.22475022 0.48040508 0.76533200
0.25934234 0.35516242 0.52268236
0.17842736 0.34727724 0.54352808
0.23702954 0.42764643 0.37050094
0.18207462 0.43647897 0.38432348
0.14197133 0.53976495 0.73447812
0.11470870 0.47636188 0.68612282
0.66103757 0.61333211 0.36834304
0.62641215 0.63217813 0.27644796
0.53870771 0.65682622 0.37816136
0.62684479 0.51028404 0.50575617
0.56855032 0.50172433 0.52247056
0.59566523 0.57759572 0.55207935
0.63419198 0.78969459 0.52206346
0.67509644 0.72549413 0.51343857
0.62044910 0.70632607 0.55143304
0.55588666 0.78046323 0.37213322
0.66699862 0.80517310 0.34157291
0.53048802 0.44199492 0.21875870
0.60730902 0.46015345 0.17023466
0.56701141 0.25889872 0.37525671
0.51021387 0.34753577 0.35725001
0.65457508 0.34681660 0.41332078
0.64914383 0.26938107 0.28764211
0.69975901 0.42765840 0.29492815
0.68927713 0.38983757 0.19719694
0.50089824 0.28952348 0.18630135
0.54063373 0.23104685 0.19316970
position of ions in cartesian coordinates (Angst):
10.90963110 11.22347500 6.19363110
10.78380060 8.98800000 8.37330060
13.67568300 9.81187380 5.91006030
18.82650990 12.62948800 5.25100890
17.84491200 10.74123000 7.53713250
19.18594590 14.73874380 7.55788380
10.21272780 10.69210540 7.85229345
12.75535830 11.42861040 6.13374765
7.05447750 10.74953840 8.36537655
5.79500880 9.02404140 10.48935075
6.48156030 7.83596900 7.75183620
17.52938640 11.38858240 5.81520105
18.64996980 14.39989140 5.79869160
17.34218340 8.88599140 3.71579580
16.41271020 6.19324760 4.71029925
19.35795540 6.81595440 4.73826735
10.61169540 11.82862320 8.99099490
8.56792950 10.65678400 7.74484770
13.15135740 12.12480360 7.61705685
13.14054390 12.45706320 4.88488230
16.04877660 12.15545560 5.73638355
17.52363600 10.09978360 4.80338085
17.00276550 14.69735020 5.63104530
19.46943240 15.39320000 4.74800670
6.46665240 9.19076700 8.87750295
6.30002160 8.25529500 6.09420435
4.28207880 9.80242860 10.79522520
17.72028930 7.32255440 4.36252920
20.58702780 7.74031180 3.96873345
15.69673590 5.32978460 3.40383360
10.61416500 10.50914360 5.40749520
10.44798570 12.19264120 5.93723400
11.50948290 12.19324440 8.84780250
10.52307000 8.21740340 7.63246785
10.31089320 8.71162120 9.32795805
11.87339220 8.96323300 8.52415755
14.75681130 10.00036440 5.86748550
13.38717270 9.32724380 4.96449705
13.48186830 9.10498980 6.72920850
14.08086360 12.39553100 7.70216355
14.09526720 12.44753100 4.68568110
7.00915890 11.63782080 9.56745405
6.19044300 11.31475120 7.28915775
5.59671120 7.56154900 10.70410935
6.74250660 9.60810160 11.47998000
7.78027020 7.10324840 7.84023540
5.35282080 6.94554480 8.15292120
7.11088620 8.55292860 5.55751410
5.46223860 8.72957940 5.76485220
4.25913990 10.79529900 11.01717180
3.44126100 9.52723760 10.29184230
19.83112710 12.26664220 5.52514560
18.79236450 12.64356260 4.14671940
16.16123130 13.13652440 5.67242040
18.80534370 10.20568080 7.58634255
17.05650960 10.03448660 7.83705840
17.86995690 11.55191440 8.28119025
19.02575940 15.79389180 7.83095190
20.25289320 14.50988260 7.70157855
18.61347300 14.12652140 8.27149560
16.67659980 15.60926460 5.58199830
20.00995860 16.10346200 5.12359365
15.91464060 8.83989840 3.28138050
18.21927060 9.20306900 2.55351990
17.01034230 5.17797440 5.62885065
15.30641610 6.95071540 5.35875015
19.63725240 6.93633200 6.19981170
19.47431490 5.38762140 4.31463165
20.99277030 8.55316800 4.42392225
20.67831390 7.79675140 2.95795410
15.02694720 5.79046960 2.79452025
16.21901190 4.62093700 2.89754550
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2382
Maximum index for augmentation-charges 4252 (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 : 322
total energy-change (2. order) : 0.1511410E+04 (-0.4353497E+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 = 15960.70516016
-Hartree energ DENC = -21477.75858435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05528366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04646757
eigenvalues EBANDS = -1041.48834092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.40993830 eV
energy without entropy = 1511.36347073 energy(sigma->0) = 1511.39444911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256879E+04 (-0.1180092E+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 = 15960.70516016
-Hartree energ DENC = -21477.75858435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05528366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05092221
eigenvalues EBANDS = -2298.37155156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.53118230 eV
energy without entropy = 254.48026009 energy(sigma->0) = 254.51420823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087396E+03 (-0.6050821E+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 = 15960.70516016
-Hartree energ DENC = -21477.75858435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05528366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02597794
eigenvalues EBANDS = -2907.08619961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.20841001 eV
energy without entropy = -354.23438795 energy(sigma->0) = -354.21706932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7890802E+02 (-0.7856534E+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 = 15960.70516016
-Hartree energ DENC = -21477.75858435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05528366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03372493
eigenvalues EBANDS = -2986.00196184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11642526 eV
energy without entropy = -433.15015019 energy(sigma->0) = -433.12766690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1860740E+01 (-0.1857398E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2867073 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -21477.75858435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05528366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407499
eigenvalues EBANDS = -2987.86305180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97716516 eV
energy without entropy = -435.01124015 energy(sigma->0) = -434.98852349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580360E+02 (-0.1484510E+02)
number of electron 184.0000012 magnetization
augmentation part 6.4078390 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -21903.02944489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32675706
PAW double counting = 10130.03431986 -9984.53908570
entropy T*S EENTRO = 0.04307467
eigenvalues EBANDS = -2536.95604976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17356300 eV
energy without entropy = -389.21663768 energy(sigma->0) = -389.18792123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458881E+01 (-0.1259213E+01)
number of electron 184.0000013 magnetization
augmentation part 6.1094522 magnetization
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10356E+01
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915 1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22043.66818933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55128509
PAW double counting = 15062.63667544 -14917.88242105
entropy T*S EENTRO = 0.04687087
eigenvalues EBANDS = -2400.34576843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.71468166 eV
energy without entropy = -385.76155253 energy(sigma->0) = -385.73030528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425279E+01 (-0.1904351E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2085362 magnetization
Broyden mixing:
rms(total) = 0.41943E+00 rms(broyden)= 0.41938E+00
rms(prec ) = 0.43814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.3102 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22115.03028943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.48830387
PAW double counting = 17270.89525609 -17126.35757852
entropy T*S EENTRO = 0.04524207
eigenvalues EBANDS = -2331.27720219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.28940235 eV
energy without entropy = -384.33464442 energy(sigma->0) = -384.30448304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5255656E+00 (-0.1060985E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1751213 magnetization
Broyden mixing:
rms(total) = 0.11741E+00 rms(broyden)= 0.11724E+00
rms(prec ) = 0.13695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.3076 1.0425 1.0425 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22200.31730950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81328539
PAW double counting = 18981.32091703 -18837.10319951
entropy T*S EENTRO = 0.02799162
eigenvalues EBANDS = -2249.45238749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76383671 eV
energy without entropy = -383.79182833 energy(sigma->0) = -383.77316725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.7200553E-01 (-0.1395107E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1681405 magnetization
Broyden mixing:
rms(total) = 0.81855E-01 rms(broyden)= 0.81627E-01
rms(prec ) = 0.98686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.2501 1.4024 1.0366 1.0366 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22213.99346997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13903537
PAW double counting = 19010.52871572 -18866.27388217
entropy T*S EENTRO = 0.05054844
eigenvalues EBANDS = -2236.08964433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69183118 eV
energy without entropy = -383.74237962 energy(sigma->0) = -383.70868066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2456740E-01 (-0.1218163E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1657078 magnetization
Broyden mixing:
rms(total) = 0.80420E-01 rms(broyden)= 0.80140E-01
rms(prec ) = 0.95340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.1758 1.7166 1.0714 1.0714 0.6312 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22228.72398801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39984760
PAW double counting = 19003.08322048 -18858.76947036
entropy T*S EENTRO = 0.04957312
eigenvalues EBANDS = -2221.65331237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66726378 eV
energy without entropy = -383.71683690 energy(sigma->0) = -383.68378815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1940793E-01 (-0.1090704E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1647779 magnetization
Broyden mixing:
rms(total) = 0.44576E-01 rms(broyden)= 0.44266E-01
rms(prec ) = 0.59395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.3227 2.3227 1.1313 1.1313 0.9876 0.5829 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22238.92752172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58221420
PAW double counting = 19000.67594716 -18856.32892127
entropy T*S EENTRO = 0.05147143
eigenvalues EBANDS = -2211.64791140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64785585 eV
energy without entropy = -383.69932728 energy(sigma->0) = -383.66501299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1713511E-01 (-0.2126202E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1648354 magnetization
Broyden mixing:
rms(total) = 0.36230E-01 rms(broyden)= 0.36154E-01
rms(prec ) = 0.47101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.5044 2.5044 1.0914 1.0914 1.0248 1.0248 0.4689 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22259.81302557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94893542
PAW double counting = 19000.33683462 -18855.93918819
entropy T*S EENTRO = 0.05374741
eigenvalues EBANDS = -2191.16489017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63072073 eV
energy without entropy = -383.68446814 energy(sigma->0) = -383.64863654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7160734E-03 (-0.4799503E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1602929 magnetization
Broyden mixing:
rms(total) = 0.46757E-01 rms(broyden)= 0.46531E-01
rms(prec ) = 0.55921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
3.0192 2.5031 1.1165 1.1165 1.1015 0.8536 0.8536 0.3522 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22271.23774125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11578614
PAW double counting = 18987.80890871 -18843.39958725
entropy T*S EENTRO = 0.05472008
eigenvalues EBANDS = -2179.92038899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63143681 eV
energy without entropy = -383.68615689 energy(sigma->0) = -383.64967684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2750185E-02 (-0.7554967E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1610701 magnetization
Broyden mixing:
rms(total) = 0.39096E-01 rms(broyden)= 0.38822E-01
rms(prec ) = 0.45833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
3.3679 2.4918 1.2279 1.2279 1.0146 1.0146 0.7787 0.7787 0.3340 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22281.19109692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23200144
PAW double counting = 18972.42700887 -18827.99840929
entropy T*S EENTRO = 0.05762813
eigenvalues EBANDS = -2170.10818498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63418699 eV
energy without entropy = -383.69181513 energy(sigma->0) = -383.65339637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5269476E-02 (-0.1466000E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1604786 magnetization
Broyden mixing:
rms(total) = 0.11570E-01 rms(broyden)= 0.11482E-01
rms(prec ) = 0.16686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
3.7587 2.4846 1.6960 1.1347 1.1347 0.9070 0.9070 0.9508 0.6870 0.3331
0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22289.03529718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29402508
PAW double counting = 18957.26421998 -18812.82927881
entropy T*S EENTRO = 0.05950005
eigenvalues EBANDS = -2162.33949135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63945647 eV
energy without entropy = -383.69895652 energy(sigma->0) = -383.65928982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1020330E-01 (-0.5265008E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1596883 magnetization
Broyden mixing:
rms(total) = 0.16811E-01 rms(broyden)= 0.16750E-01
rms(prec ) = 0.20505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
3.8616 2.4682 1.7738 1.1170 1.1170 0.9305 0.9305 0.8112 0.6720 0.6720
0.3348 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22296.95549481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34710548
PAW double counting = 18948.56908488 -18804.13476559
entropy T*S EENTRO = 0.06336782
eigenvalues EBANDS = -2154.48582331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64965977 eV
energy without entropy = -383.71302759 energy(sigma->0) = -383.67078237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2988381E-02 (-0.3260525E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1599273 magnetization
Broyden mixing:
rms(total) = 0.10549E-01 rms(broyden)= 0.10497E-01
rms(prec ) = 0.13828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
3.8688 2.4710 1.6988 1.1335 1.1335 1.0009 1.0009 0.8935 0.6420 0.5665
0.5665 0.3342 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22298.65292030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35168223
PAW double counting = 18949.34565933 -18804.91095220
entropy T*S EENTRO = 0.06554439
eigenvalues EBANDS = -2152.79852736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65264815 eV
energy without entropy = -383.71819254 energy(sigma->0) = -383.67449628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3093618E-02 (-0.5367187E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1599393 magnetization
Broyden mixing:
rms(total) = 0.90798E-02 rms(broyden)= 0.90715E-02
rms(prec ) = 0.12062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
4.4132 2.6369 1.9286 1.6914 1.0976 1.0976 1.0757 1.0757 0.9092 0.9092
0.6002 0.6002 0.3349 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22299.95535661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35202706
PAW double counting = 18950.72451249 -18806.28934615
entropy T*S EENTRO = 0.06542168
eigenvalues EBANDS = -2151.49986599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65574177 eV
energy without entropy = -383.72116345 energy(sigma->0) = -383.67754899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9565681E-02 (-0.1684814E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1588679 magnetization
Broyden mixing:
rms(total) = 0.21706E-01 rms(broyden)= 0.21653E-01
rms(prec ) = 0.24093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
4.9261 2.5195 2.3197 1.0021 1.0021 1.3139 1.0708 1.0708 1.0003 1.0003
0.5893 0.5535 0.5535 0.3346 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22304.30101283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35771116
PAW double counting = 18950.67088343 -18806.23341336
entropy T*S EENTRO = 0.06423966
eigenvalues EBANDS = -2147.17058126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66530745 eV
energy without entropy = -383.72954711 energy(sigma->0) = -383.68672067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9722308E-03 (-0.2901966E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1589802 magnetization
Broyden mixing:
rms(total) = 0.10722E-01 rms(broyden)= 0.10706E-01
rms(prec ) = 0.12121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
5.3213 2.5701 2.4112 1.2401 1.2401 1.3100 1.0359 1.0359 0.9617 0.9617
0.6015 0.6015 0.5861 0.5861 0.3347 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22304.63482124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36514242
PAW double counting = 18949.83194085 -18805.39455724
entropy T*S EENTRO = 0.06489169
eigenvalues EBANDS = -2146.84379746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66433522 eV
energy without entropy = -383.72922690 energy(sigma->0) = -383.68596578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2785157E-02 (-0.1565363E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1596136 magnetization
Broyden mixing:
rms(total) = 0.70167E-02 rms(broyden)= 0.69866E-02
rms(prec ) = 0.83805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
6.2679 2.8700 2.4172 1.5014 0.9485 0.9485 1.1464 1.1464 0.9395 0.9395
0.8148 0.8148 0.6622 0.6622 0.5540 0.3347 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22305.26902830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36232485
PAW double counting = 18948.82878725 -18804.38993812
entropy T*S EENTRO = 0.06554759
eigenvalues EBANDS = -2146.21167940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66712037 eV
energy without entropy = -383.73266797 energy(sigma->0) = -383.68896957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5097774E-02 (-0.6080368E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1590188 magnetization
Broyden mixing:
rms(total) = 0.70049E-02 rms(broyden)= 0.69651E-02
rms(prec ) = 0.78284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
6.5914 2.9032 2.4298 1.0799 1.0799 1.3197 1.1949 1.1949 1.0857 1.0857
0.7650 0.7650 0.6421 0.6421 0.5425 0.5425 0.3347 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22306.70162328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35756096
PAW double counting = 18952.49004511 -18808.05065016
entropy T*S EENTRO = 0.06513639
eigenvalues EBANDS = -2144.77955291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67221815 eV
energy without entropy = -383.73735454 energy(sigma->0) = -383.69393028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1426092E-02 (-0.2607906E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1588964 magnetization
Broyden mixing:
rms(total) = 0.46156E-02 rms(broyden)= 0.46121E-02
rms(prec ) = 0.51897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
7.1327 3.2430 2.3750 1.8527 1.8527 1.0441 1.0441 1.0797 1.0482 1.0482
0.8296 0.8296 0.6547 0.6547 0.6383 0.5843 0.5843 0.3347 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22306.82865415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35432350
PAW double counting = 18952.76377446 -18808.32413632
entropy T*S EENTRO = 0.06500820
eigenvalues EBANDS = -2144.65082569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67364424 eV
energy without entropy = -383.73865244 energy(sigma->0) = -383.69531364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3462262E-02 (-0.9236869E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1591739 magnetization
Broyden mixing:
rms(total) = 0.27377E-02 rms(broyden)= 0.27140E-02
rms(prec ) = 0.31436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
7.2541 3.6459 2.2764 2.2764 1.1032 1.1032 1.4447 1.0830 1.0830 0.9599
0.9599 0.8969 0.8969 0.6386 0.6386 0.3347 0.3347 0.6003 0.6003 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.02785059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34506064
PAW double counting = 18953.33423185 -18808.89411646
entropy T*S EENTRO = 0.06537244
eigenvalues EBANDS = -2144.44667014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67710650 eV
energy without entropy = -383.74247894 energy(sigma->0) = -383.69889731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1339019E-02 (-0.1991801E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1590932 magnetization
Broyden mixing:
rms(total) = 0.27164E-02 rms(broyden)= 0.27152E-02
rms(prec ) = 0.29149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
7.2664 3.6879 2.2766 2.2766 1.1211 1.1211 1.3491 1.0618 1.0618 1.0882
1.0882 0.8618 0.8618 0.6127 0.6127 0.6231 0.6231 0.3347 0.3347 0.5089
0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.20846843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34248798
PAW double counting = 18954.49336262 -18810.05286543
entropy T*S EENTRO = 0.06532444
eigenvalues EBANDS = -2144.26515246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67844552 eV
energy without entropy = -383.74376996 energy(sigma->0) = -383.70022033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3187284E-03 (-0.2376007E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1590622 magnetization
Broyden mixing:
rms(total) = 0.21102E-02 rms(broyden)= 0.21097E-02
rms(prec ) = 0.22700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
7.4902 3.9263 2.4461 2.4461 1.3522 1.3522 1.1087 1.1087 1.1667 1.0648
1.0648 0.8611 0.8611 0.7674 0.7674 0.6571 0.6571 0.3347 0.3347 0.5775
0.5775 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.24144725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34160973
PAW double counting = 18954.16193078 -18809.72143571
entropy T*S EENTRO = 0.06531924
eigenvalues EBANDS = -2144.23160679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67876425 eV
energy without entropy = -383.74408349 energy(sigma->0) = -383.70053733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8105535E-03 (-0.6166713E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1590077 magnetization
Broyden mixing:
rms(total) = 0.11297E-02 rms(broyden)= 0.11260E-02
rms(prec ) = 0.12893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.9615 4.4755 2.5654 2.5654 1.6831 1.6831 1.1352 1.1352 1.0648 1.0648
0.8526 0.8526 0.9795 0.8701 0.8701 0.6336 0.6336 0.7442 0.7442 0.3347
0.3347 0.5706 0.5706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.32487738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34022811
PAW double counting = 18953.68704811 -18809.24656019
entropy T*S EENTRO = 0.06526617
eigenvalues EBANDS = -2144.14754538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67957480 eV
energy without entropy = -383.74484097 energy(sigma->0) = -383.70133019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4939130E-03 (-0.2769227E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1589892 magnetization
Broyden mixing:
rms(total) = 0.54311E-03 rms(broyden)= 0.54108E-03
rms(prec ) = 0.61857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
8.3051 4.6384 2.6858 2.6858 1.7615 1.7615 1.1194 1.1194 1.1282 1.1282
0.9747 0.9747 1.0175 0.8041 0.8041 0.6411 0.6411 0.7592 0.7592 0.3347
0.3347 0.6785 0.5717 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.34765990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33955046
PAW double counting = 18953.23683713 -18808.79655925
entropy T*S EENTRO = 0.06525619
eigenvalues EBANDS = -2144.12435910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68006872 eV
energy without entropy = -383.74532490 energy(sigma->0) = -383.70182078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1836496E-03 (-0.1330899E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1589613 magnetization
Broyden mixing:
rms(total) = 0.51749E-03 rms(broyden)= 0.51595E-03
rms(prec ) = 0.56892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
8.4548 5.1824 2.8147 2.4835 1.8795 1.8795 1.1182 1.1182 1.3524 1.0982
1.0982 0.9174 0.9174 0.9389 0.8691 0.8691 0.8226 0.8226 0.6387 0.6387
0.3347 0.3347 0.6738 0.5719 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.40018047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33976650
PAW double counting = 18953.10287011 -18808.66264721
entropy T*S EENTRO = 0.06521922
eigenvalues EBANDS = -2144.07214627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68025237 eV
energy without entropy = -383.74547158 energy(sigma->0) = -383.70199210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1246277E-03 (-0.7554189E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1589100 magnetization
Broyden mixing:
rms(total) = 0.70578E-03 rms(broyden)= 0.70549E-03
rms(prec ) = 0.76427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
8.4816 5.3150 2.9671 2.4716 2.0868 2.0868 1.1229 1.1229 1.3688 1.1691
0.9394 0.9394 0.9973 0.9973 0.8186 0.8186 0.6402 0.6402 0.3347 0.3347
0.8117 0.8117 0.7526 0.7526 0.5731 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.42176201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34002297
PAW double counting = 18953.41795586 -18808.97790164
entropy T*S EENTRO = 0.06521836
eigenvalues EBANDS = -2144.05077627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68037699 eV
energy without entropy = -383.74559535 energy(sigma->0) = -383.70211644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5403517E-04 (-0.2043571E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1589016 magnetization
Broyden mixing:
rms(total) = 0.56711E-03 rms(broyden)= 0.56709E-03
rms(prec ) = 0.61546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
8.5470 5.6258 3.1750 2.5147 2.3661 2.3661 1.1183 1.1183 1.2252 1.2252
1.0881 1.0881 1.1082 0.9075 0.9075 0.8630 0.8630 0.6404 0.6404 0.8919
0.7857 0.7857 0.3347 0.3347 0.6761 0.5720 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.43389902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34010823
PAW double counting = 18953.48118898 -18809.04111204
entropy T*S EENTRO = 0.06522837
eigenvalues EBANDS = -2144.03881131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68043103 eV
energy without entropy = -383.74565940 energy(sigma->0) = -383.70217382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3678714E-04 (-0.2831769E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1589242 magnetization
Broyden mixing:
rms(total) = 0.25833E-03 rms(broyden)= 0.25757E-03
rms(prec ) = 0.28060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
8.5502 5.8509 3.1597 2.5270 2.3696 2.3696 1.1168 1.1168 1.4264 1.1691
1.1691 1.0018 1.0018 1.0689 1.0689 0.9807 0.8243 0.8243 0.6401 0.6401
0.7805 0.7805 0.3347 0.3347 0.7295 0.6945 0.5722 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.43800121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34001765
PAW double counting = 18953.43742718 -18808.99731284
entropy T*S EENTRO = 0.06523310
eigenvalues EBANDS = -2144.03469745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68046782 eV
energy without entropy = -383.74570092 energy(sigma->0) = -383.70221218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1011141E-04 (-0.9934490E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1589215 magnetization
Broyden mixing:
rms(total) = 0.21680E-03 rms(broyden)= 0.21642E-03
rms(prec ) = 0.23906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
8.5691 5.9429 3.0858 2.4918 2.3592 2.3592 1.1173 1.1173 1.4029 1.4029
1.1627 1.1627 1.0779 1.0779 1.0006 1.0006 0.8629 0.8629 0.8258 0.8258
0.6403 0.6403 0.3347 0.3347 0.7424 0.7424 0.6744 0.5722 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.43393095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33998756
PAW double counting = 18953.39802063 -18808.95790883
entropy T*S EENTRO = 0.06523356
eigenvalues EBANDS = -2144.03874565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68047793 eV
energy without entropy = -383.74571148 energy(sigma->0) = -383.70222245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6550745E-05 (-0.3285313E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1589215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15960.70516016
-Hartree energ DENC = -22307.43189455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33988381
PAW double counting = 18953.35748283 -18808.91734664
entropy T*S EENTRO = 0.06523390
eigenvalues EBANDS = -2144.04070959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68048448 eV
energy without entropy = -383.74571838 energy(sigma->0) = -383.70222911
--------------------------------------------------------------------------------------------------------
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 -57.1280 2 -57.1770 3 -57.2663 4 -57.9608 5 -57.8563
6 -58.2963 7 -92.7987 8 -92.8501 9 -93.1859 10 -93.0434
11 -93.0155 12 -93.5673 13 -93.8843 14 -93.3617 15 -93.0485
16 -93.0452 17 -79.0325 18 -79.7050 19 -79.8156 20 -79.4260
21 -80.0070 22 -80.1108 23 -80.8684 24 -80.5632 25 -72.2317
26 -72.4165 27 -72.5864 28 -72.1150 29 -72.4734 30 -72.5398
31 -41.2676 32 -41.1797 33 -43.1540 34 -41.0121 35 -40.9801
36 -41.0301 37 -41.0938 38 -41.0914 39 -41.0978 40 -44.1318
41 -43.6538 42 -39.9456 43 -39.8595 44 -40.0525 45 -40.0350
46 -39.9597 47 -40.0345 48 -43.1033 49 -43.1227 50 -43.2473
51 -43.2632 52 -42.0578 53 -41.9891 54 -43.8490 55 -41.6504
56 -41.6047 57 -41.6935 58 -42.1088 59 -42.0812 60 -42.0588
61 -45.1682 62 -44.9914 63 -40.1164 64 -40.0778 65 -40.1031
66 -40.0572 67 -40.0060 68 -39.9588 69 -43.2386 70 -43.2102
71 -43.2384 72 -43.2556
E-fermi : -5.4297 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3920 2.00000
2 -24.8450 2.00000
3 -24.5315 2.00000
4 -24.3150 2.00000
5 -24.0080 2.00000
6 -23.9279 2.00000
7 -23.7132 2.00000
8 -23.3268 2.00000
9 -20.7459 2.00000
10 -20.7366 2.00000
11 -20.5844 2.00000
12 -20.5606 2.00000
13 -19.7819 2.00000
14 -19.7624 2.00000
15 -17.5824 2.00000
16 -17.0976 2.00000
17 -16.7244 2.00000
18 -16.6940 2.00000
19 -16.2337 2.00000
20 -15.9215 2.00000
21 -14.1392 2.00000
22 -13.7564 2.00000
23 -13.5222 2.00000
24 -12.9774 2.00000
25 -12.9722 2.00000
26 -12.9418 2.00000
27 -12.6618 2.00000
28 -12.5635 2.00000
29 -12.2540 2.00000
30 -12.0284 2.00000
31 -11.6727 2.00000
32 -11.6703 2.00000
33 -11.6342 2.00000
34 -11.6295 2.00000
35 -11.5181 2.00000
36 -11.4354 2.00000
37 -10.8884 2.00000
38 -10.5261 2.00000
39 -10.4946 2.00000
40 -10.3561 2.00000
41 -10.1459 2.00000
42 -10.0370 2.00000
43 -9.8436 2.00000
44 -9.8174 2.00000
45 -9.7463 2.00000
46 -9.7214 2.00000
47 -9.6185 2.00000
48 -9.5462 2.00000
49 -9.4544 2.00000
50 -9.4413 2.00000
51 -9.3355 2.00000
52 -9.2290 2.00000
53 -9.1352 2.00000
54 -9.0805 2.00000
55 -8.9929 2.00000
56 -8.8947 2.00000
57 -8.7880 2.00000
58 -8.7746 2.00000
59 -8.6902 2.00000
60 -8.5840 2.00000
61 -8.5287 2.00000
62 -8.4799 2.00000
63 -8.3769 2.00000
64 -8.2739 2.00000
65 -8.2187 2.00000
66 -8.1850 2.00000
67 -8.0492 2.00000
68 -7.8708 2.00000
69 -7.7790 2.00000
70 -7.6723 2.00000
71 -7.5586 2.00000
72 -7.4905 2.00000
73 -7.4744 2.00000
74 -7.3985 2.00000
75 -7.3163 2.00000
76 -7.2794 2.00000
77 -7.1876 2.00000
78 -7.1490 2.00000
79 -6.9823 2.00000
80 -6.8606 2.00000
81 -6.7586 2.00000
82 -6.5505 2.00000
83 -6.4123 2.00000
84 -6.3895 2.00000
85 -6.2885 2.00000
86 -6.2395 2.00000
87 -6.1747 2.00000
88 -5.6537 2.06702
89 -5.6429 2.06138
90 -5.6276 2.04800
91 -5.5884 1.97675
92 -5.5512 1.84685
93 -1.0473 -0.00000
94 -0.5644 -0.00000
95 -0.4645 -0.00000
96 -0.3765 -0.00000
97 -0.3431 -0.00000
98 -0.2256 -0.00000
99 -0.1173 -0.00000
100 0.1112 0.00000
101 0.1563 0.00000
102 0.1764 0.00000
103 0.2242 0.00000
104 0.2862 0.00000
105 0.3581 0.00000
106 0.3899 0.00000
107 0.4037 0.00000
108 0.4671 0.00000
109 0.4840 0.00000
110 0.5030 0.00000
111 0.5717 0.00000
112 0.5738 0.00000
113 0.6221 0.00000
114 0.6595 0.00000
115 0.7201 0.00000
116 0.7287 0.00000
117 0.7577 0.00000
118 0.7729 0.00000
119 0.8168 0.00000
120 0.8822 0.00000
121 0.8948 0.00000
122 0.9258 0.00000
123 0.9556 0.00000
124 0.9644 0.00000
125 1.0000 0.00000
126 1.0325 0.00000
127 1.0672 0.00000
128 1.0759 0.00000
129 1.0981 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
10.152 13.499 0.001 -0.003 -0.001 -0.002 0.010 0.004
13.499 17.949 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.292 -0.002 0.001 8.399 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.390 0.004
-0.001 -0.002 0.001 -0.002 -4.286 -0.002 0.004 8.388
-0.002 -0.003 8.399 0.004 -0.002 -18.569 -0.008 0.004
0.010 0.013 0.004 8.390 0.004 -0.008 -18.552 -0.007
0.004 0.006 -0.002 0.004 8.388 0.004 -0.007 -18.547
total augmentation occupancy for first ion, spin component: 1
7.296 -3.097 0.058 -0.173 -0.101 0.008 -0.027 -0.016
-3.097 1.340 -0.042 0.140 0.078 -0.004 0.015 0.009
0.058 -0.042 1.593 -0.003 0.002 0.139 0.005 -0.003
-0.173 0.140 -0.003 1.602 -0.011 0.005 0.130 0.003
-0.101 0.078 0.002 -0.011 1.603 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.126 -0.000 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 4748.84891 5454.84879 5756.99505 1834.69807 955.60183 -2180.51346
Hartree 6500.43163 7530.15978 8276.81578 1566.66228 783.69612 -1998.53582
E(xc) -723.11990 -723.88062 -725.10130 0.69164 0.41253 -0.19711
Local -13182.82745-14962.89145-16069.95948 -3375.23174 -1711.75657 4183.29393
n-local -65.20847 -62.93601 -66.46292 0.82293 0.46829 0.52067
augment 8.16767 9.82328 13.53656 -1.37785 -1.10242 -0.12309
Kinetic 2690.72639 2730.76133 2789.86141 -25.53067 -27.28965 -4.40821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2184769 -11.3521504 -11.5521622 0.7346552 0.0301294 0.0368925
in kB -1.8190902 -2.0209065 -2.0565125 0.1307831 0.0053636 0.0065676
external PRESSURE = -1.9655031 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
-----------------------------------------------------------------------------------------------
0.115E+03 -.309E+02 0.114E+03 -.114E+03 0.302E+02 -.110E+03 -.147E+01 0.648E+00 -.307E+01 0.562E-03 -.165E-03 0.822E-03
-.178E+01 0.156E+03 -.755E+02 0.673E+00 -.153E+03 0.745E+02 0.105E+01 -.303E+01 0.902E+00 0.722E-03 0.120E-02 -.316E-03
0.219E+02 0.131E+03 0.269E+02 -.233E+02 -.129E+03 -.264E+02 0.140E+01 -.262E+01 -.480E+00 0.376E-04 0.676E-04 0.573E-04
-.184E+03 -.194E+02 0.540E+02 0.181E+03 0.196E+02 -.518E+02 0.290E+01 -.124E+00 -.221E+01 -.256E-03 -.318E-03 -.109E-03
-.109E+03 0.512E+02 -.175E+03 0.108E+03 -.504E+02 0.172E+03 0.661E+00 -.845E+00 0.278E+01 -.101E-03 -.281E-03 -.518E-04
-.124E+03 -.963E+02 -.138E+03 0.123E+03 0.956E+02 0.135E+03 0.915E+00 0.664E+00 0.265E+01 -.188E-03 -.236E-03 -.419E-04
0.337E+02 0.276E+02 -.141E+01 -.298E+02 -.286E+02 0.117E+01 -.358E+01 0.112E+01 0.307E+00 0.124E-02 0.254E-03 -.201E-05
0.689E+02 0.155E+02 0.466E+02 -.695E+02 -.184E+02 -.480E+02 0.649E+00 0.284E+01 0.134E+01 0.908E-04 -.175E-03 0.187E-03
0.173E+03 -.140E+03 -.223E+02 -.175E+03 0.142E+03 0.231E+02 0.226E+01 -.210E+01 -.905E+00 0.134E-02 0.145E-02 -.359E-03
0.606E+02 0.709E+02 -.137E+03 -.602E+02 -.719E+02 0.140E+03 -.421E+00 0.944E+00 -.229E+01 0.106E-02 -.545E-03 0.104E-02
0.886E+02 0.178E+03 0.119E+01 -.885E+02 -.180E+03 -.226E+01 -.758E-01 0.217E+01 0.107E+01 0.661E-03 -.975E-03 -.155E-04
-.127E+03 -.627E+01 -.467E+02 0.128E+03 0.787E+01 0.496E+02 -.177E+01 -.165E+01 -.289E+01 -.706E-04 -.317E-03 -.111E-03
-.130E+03 -.764E+02 -.324E+02 0.132E+03 0.749E+02 0.346E+02 -.221E+01 0.153E+01 -.228E+01 -.200E-03 -.289E-03 -.949E-04
-.153E+02 0.389E+02 0.189E+03 0.141E+02 -.403E+02 -.192E+03 0.125E+01 0.125E+01 0.353E+01 0.949E-04 -.671E-03 -.348E-06
0.307E+02 0.138E+03 -.671E+02 -.323E+02 -.139E+03 0.690E+02 0.169E+01 0.103E+01 -.177E+01 -.259E-03 -.404E-03 -.125E-02
-.144E+03 0.155E+03 -.509E+02 0.145E+03 -.156E+03 0.518E+02 -.175E+01 0.985E+00 -.955E+00 -.183E-03 0.554E-03 -.437E-03
0.897E+02 -.201E+03 -.276E+03 -.116E+03 0.208E+03 0.303E+03 0.264E+02 -.749E+01 -.265E+02 0.112E-02 -.118E-02 -.128E-02
0.170E+03 -.643E+02 0.666E+02 -.172E+03 0.625E+02 -.810E+02 0.768E+00 0.181E+01 0.145E+02 0.364E-02 0.128E-02 -.358E-03
-.224E+01 -.166E+03 -.228E+03 -.271E+02 0.167E+03 0.248E+03 0.293E+02 -.124E+01 -.203E+02 -.346E-03 -.724E-03 -.156E-03
0.138E+03 -.222E+03 0.260E+03 -.168E+03 0.241E+03 -.275E+03 0.305E+02 -.192E+02 0.151E+02 0.984E-04 -.667E-03 0.199E-03
0.751E+02 -.724E+02 0.126E+02 -.104E+03 0.515E+02 -.116E+02 0.289E+02 0.209E+02 -.106E+01 -.117E-03 -.396E-03 -.186E-03
-.124E+03 0.585E+02 0.972E+02 0.127E+03 -.602E+02 -.958E+02 -.340E+01 0.180E+01 -.133E+01 -.207E-04 -.609E-03 -.222E-03
0.954E+02 -.247E+03 0.309E+02 -.109E+03 0.217E+03 -.327E+02 0.135E+02 0.295E+02 0.180E+01 -.162E-03 -.422E-03 -.185E-03
-.220E+03 -.210E+03 0.189E+03 0.214E+03 0.199E+03 -.225E+03 0.669E+01 0.111E+02 0.359E+02 -.354E-03 -.352E-03 -.186E-03
0.130E+03 0.521E+02 -.529E+02 -.130E+03 -.531E+02 0.533E+02 -.751E+00 0.937E+00 -.391E+00 0.165E-02 0.279E-03 0.277E-03
0.143E+03 0.104E+03 0.162E+03 -.144E+03 -.119E+03 -.160E+03 0.132E+01 0.151E+02 -.125E+01 0.463E-03 0.393E-03 -.110E-02
0.193E+03 -.201E+02 -.108E+03 -.188E+03 0.111E+02 0.119E+03 -.410E+01 0.902E+01 -.114E+02 -.521E-03 0.627E-03 0.328E-03
-.679E+02 0.131E+03 0.327E+02 0.683E+02 -.132E+03 -.333E+02 -.469E+00 0.779E+00 0.567E+00 -.266E-03 -.350E-03 -.362E-03
-.252E+03 0.592E+02 0.566E+02 0.255E+03 -.704E+02 -.515E+02 -.308E+01 0.113E+02 -.510E+01 -.491E-03 -.301E-03 0.953E-04
0.687E+02 0.179E+03 0.809E+02 -.740E+02 -.183E+03 -.679E+02 0.534E+01 0.422E+01 -.130E+02 -.768E-04 -.148E-04 0.448E-03
0.408E+02 0.364E+02 0.706E+02 -.422E+02 -.397E+02 -.744E+02 0.145E+01 0.338E+01 0.378E+01 0.187E-03 0.192E-04 0.865E-04
0.534E+02 -.713E+02 0.390E+02 -.556E+02 0.760E+02 -.403E+02 0.222E+01 -.463E+01 0.126E+01 0.169E-03 -.882E-04 0.107E-03
-.589E+02 -.633E+02 -.349E+02 0.663E+02 0.664E+02 0.339E+02 -.737E+01 -.313E+01 0.101E+01 -.298E-04 -.207E-03 -.120E-03
0.146E+02 0.759E+02 0.287E+02 -.159E+02 -.798E+02 -.322E+02 0.127E+01 0.379E+01 0.358E+01 0.257E-03 0.165E-03 -.175E-04
0.195E+02 0.455E+02 -.701E+02 -.217E+02 -.469E+02 0.748E+02 0.229E+01 0.137E+01 -.466E+01 0.269E-03 0.159E-03 -.527E-04
-.502E+02 0.377E+02 -.330E+02 0.555E+02 -.379E+02 0.338E+02 -.530E+01 0.152E+00 -.779E+00 0.761E-04 0.157E-03 -.544E-04
-.365E+02 0.225E+02 0.429E+00 0.418E+02 -.216E+02 -.662E+00 -.534E+01 -.932E+00 0.236E+00 -.146E-04 -.333E-04 -.692E-05
0.264E+02 0.502E+02 0.628E+02 -.277E+02 -.526E+02 -.674E+02 0.136E+01 0.238E+01 0.460E+01 0.631E-04 0.886E-05 0.921E-05
0.698E+01 0.672E+02 -.418E+02 -.791E+01 -.707E+02 0.458E+02 0.922E+00 0.349E+01 -.400E+01 0.450E-04 0.438E-04 -.144E-04
-.797E+02 -.493E+02 -.475E+02 0.876E+02 0.516E+02 0.484E+02 -.785E+01 -.237E+01 -.888E+00 -.101E-03 -.125E-03 -.297E-04
-.592E+02 -.292E+02 0.598E+02 0.672E+02 0.292E+02 -.616E+02 -.796E+01 -.506E-01 0.181E+01 -.138E-04 -.850E-04 0.451E-05
0.263E+02 -.496E+02 -.381E+02 -.264E+02 0.515E+02 0.405E+02 0.332E-01 -.187E+01 -.245E+01 0.272E-03 0.275E-03 0.378E-04
0.540E+02 -.402E+02 0.319E+02 -.558E+02 0.414E+02 -.342E+02 0.178E+01 -.119E+01 0.224E+01 0.102E-03 0.303E-03 -.163E-03
0.225E+02 0.527E+02 -.278E+02 -.229E+02 -.558E+02 0.283E+02 0.416E+00 0.304E+01 -.494E+00 0.124E-03 -.321E-03 0.207E-03
-.695E+01 -.639E+01 -.515E+02 0.894E+01 0.759E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 0.371E-03 0.548E-04 0.297E-03
-.121E+02 0.555E+02 -.200E+01 0.147E+02 -.570E+02 0.220E+01 -.267E+01 0.153E+01 -.190E+00 0.397E-03 -.219E-03 0.319E-04
0.481E+02 0.504E+02 -.470E+01 -.504E+02 -.523E+02 0.551E+01 0.231E+01 0.188E+01 -.808E+00 -.109E-03 -.321E-03 0.216E-04
-.307E+02 -.314E+01 0.684E+02 0.364E+02 0.516E+01 -.723E+02 -.576E+01 -.202E+01 0.385E+01 0.520E-03 0.179E-03 -.430E-03
0.881E+02 -.228E+02 0.489E+02 -.941E+02 0.260E+02 -.513E+02 0.595E+01 -.327E+01 0.238E+01 -.378E-03 0.259E-03 -.361E-03
0.335E+02 -.794E+02 -.319E+02 -.337E+02 0.864E+02 0.336E+02 0.166E+00 -.700E+01 -.168E+01 -.696E-04 0.724E-03 0.218E-03
0.931E+02 0.174E+02 0.231E+02 -.991E+02 -.194E+02 -.266E+02 0.597E+01 0.199E+01 0.347E+01 -.656E-03 -.951E-04 -.262E-03
-.981E+02 0.150E+02 -.698E+01 0.103E+03 -.167E+02 0.824E+01 -.482E+01 0.176E+01 -.126E+01 -.852E-04 -.823E-04 -.173E-04
-.364E+02 -.889E+01 0.832E+02 0.363E+02 0.893E+01 -.885E+02 0.116E+00 -.337E-01 0.529E+01 -.705E-04 -.804E-04 -.304E-04
0.112E+02 -.907E+02 0.920E+01 -.105E+02 0.983E+02 -.971E+01 -.657E+00 -.765E+01 0.506E+00 -.135E-04 -.700E-04 -.352E-04
-.776E+02 0.376E+02 -.387E+02 0.822E+02 -.402E+02 0.390E+02 -.467E+01 0.265E+01 -.286E+00 -.358E-04 -.703E-04 -.146E-04
0.172E+02 0.497E+02 -.563E+02 -.210E+02 -.532E+02 0.578E+02 0.385E+01 0.349E+01 -.150E+01 -.106E-04 -.557E-04 -.114E-04
-.241E+02 -.304E+02 -.771E+02 0.242E+02 0.343E+02 0.807E+02 -.114E+00 -.390E+01 -.367E+01 -.288E-04 -.873E-04 -.953E-05
-.147E+02 -.766E+02 -.409E+02 0.139E+02 0.817E+02 0.424E+02 0.773E+00 -.511E+01 -.140E+01 -.446E-04 -.293E-04 0.562E-05
-.861E+02 -.592E+01 -.331E+02 0.913E+02 0.481E+01 0.338E+02 -.522E+01 0.112E+01 -.764E+00 -.446E-04 -.624E-04 0.708E-05
0.134E+01 0.624E+01 -.705E+02 -.412E+01 -.920E+01 0.740E+02 0.278E+01 0.297E+01 -.354E+01 -.352E-04 -.673E-04 0.133E-05
0.426E+02 -.123E+03 0.874E+01 -.456E+02 0.130E+03 -.922E+01 0.300E+01 -.776E+01 0.479E+00 -.139E-04 -.667E-04 -.202E-04
-.822E+02 -.958E+02 -.179E+02 0.869E+02 0.102E+03 0.209E+02 -.473E+01 -.618E+01 -.299E+01 -.474E-04 -.380E-04 -.219E-04
0.340E+02 0.866E+01 0.468E+02 -.369E+02 -.871E+01 -.477E+02 0.295E+01 0.522E-01 0.907E+00 0.466E-04 -.121E-03 -.122E-04
-.320E+02 -.524E+01 0.641E+02 0.338E+02 0.592E+01 -.665E+02 -.182E+01 -.655E+00 0.242E+01 -.138E-04 -.948E-04 0.249E-04
-.134E+02 0.542E+02 -.348E+02 0.145E+02 -.563E+02 0.367E+02 -.118E+01 0.210E+01 -.191E+01 -.920E-04 0.911E-04 -.186E-03
0.318E+02 0.200E+02 -.225E+02 -.342E+02 -.184E+02 0.239E+02 0.232E+01 -.157E+01 -.138E+01 0.101E-03 -.115E-03 -.173E-03
-.376E+02 0.239E+02 -.495E+02 0.381E+02 -.236E+02 0.525E+02 -.574E+00 -.220E+00 -.300E+01 -.671E-04 0.459E-04 -.107E-03
-.325E+02 0.596E+02 0.882E+01 0.327E+02 -.625E+02 -.965E+01 -.282E+00 0.293E+01 0.849E+00 -.118E-03 0.175E-03 -.254E-04
-.756E+02 -.483E+02 -.251E+02 0.785E+02 0.540E+02 0.284E+02 -.295E+01 -.571E+01 -.326E+01 -.284E-03 -.385E-03 -.182E-03
-.474E+02 0.586E+01 0.875E+02 0.481E+02 -.551E+01 -.946E+02 -.702E+00 -.347E+00 0.717E+01 -.173E-03 -.378E-04 0.427E-03
0.595E+02 -.417E+01 0.614E+02 -.644E+02 0.742E+01 -.658E+02 0.485E+01 -.324E+01 0.428E+01 0.577E-03 -.319E-03 0.498E-03
-.317E+02 0.784E+02 0.508E+02 0.354E+02 -.835E+02 -.544E+02 -.367E+01 0.512E+01 0.355E+01 -.395E-03 0.618E-03 0.415E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.566E+02 0.614E+01 0.568E-13 0.227E-12 0.121E-12 0.104E+03 0.565E+02 -.612E+01 0.981E-02 -.328E-02 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.90963 11.22348 6.19363 -0.071301 -0.022085 0.046199
10.78380 8.98800 8.37330 -0.055315 0.033541 -0.026234
13.67568 9.81187 5.91006 -0.042143 0.001053 0.010518
18.82651 12.62949 5.25101 0.015777 0.029912 0.003236
17.84491 10.74123 7.53713 0.002777 0.008957 0.014434
19.18595 14.73874 7.55788 0.013304 0.009635 0.012501
10.21273 10.69211 7.85229 0.280155 0.057603 0.065941
12.75536 11.42861 6.13375 0.040103 -0.049189 -0.029521
7.05448 10.74954 8.36538 0.175242 0.169839 -0.093230
5.79501 9.02404 10.48935 0.048766 -0.037915 0.077067
6.48156 7.83597 7.75184 0.042995 -0.054545 0.010720
17.52939 11.38858 5.81520 0.016707 -0.052298 -0.044805
18.64997 14.39989 5.79869 0.001171 -0.006833 -0.009845
17.34218 8.88599 3.71580 0.013922 -0.126131 -0.002782
16.41271 6.19325 4.71030 0.083616 0.115124 0.110965
19.35796 6.81595 4.73827 0.094906 0.012743 -0.087964
10.61170 11.82862 8.99099 -0.042942 -0.029091 -0.028281
8.56793 10.65678 7.74485 -0.298865 -0.034133 0.036216
13.15136 12.12480 7.61706 -0.004888 -0.027208 -0.019676
13.14054 12.45706 4.88488 -0.010001 -0.016610 -0.008464
16.04878 12.15546 5.73638 0.000586 0.010990 0.009828
17.52364 10.09978 4.80338 -0.004997 0.116275 0.079870
17.00277 14.69735 5.63105 0.015857 0.001044 -0.000799
19.46943 15.39320 4.74801 -0.002755 -0.011970 -0.012561
6.46665 9.19077 8.87750 -0.044151 -0.076762 0.003792
6.30002 8.25530 6.09420 -0.027666 0.028470 -0.002527
4.28208 9.80243 10.79523 -0.021800 0.015907 -0.025107
17.72029 7.32255 4.36253 -0.117971 0.015402 -0.039246
20.58703 7.74031 3.96873 -0.002094 0.025098 0.042439
15.69674 5.32978 3.40383 0.012787 0.017679 0.032872
10.61416 10.50914 5.40750 -0.007061 -0.003216 -0.021258
10.44799 12.19264 5.93723 -0.009335 0.007624 -0.008858
11.50948 12.19324 8.84780 -0.022600 -0.021182 -0.001974
10.52307 8.21740 7.63247 0.005833 -0.026929 0.000109
10.31089 8.71162 9.32796 -0.002215 -0.014067 0.009076
11.87339 8.96323 8.52416 -0.000198 0.003252 0.001142
14.75681 10.00036 5.86749 -0.013562 -0.038758 0.002876
13.38717 9.32724 4.96450 -0.011551 -0.003459 0.014901
13.48187 9.10499 6.72921 -0.014879 -0.016930 0.001189
14.08086 12.39553 7.70216 0.021017 -0.021649 0.004595
14.09527 12.44753 4.68568 0.029420 -0.023264 -0.002494
7.00916 11.63782 9.56745 -0.016669 -0.016817 -0.004361
6.19044 11.31475 7.28916 -0.011298 -0.015457 0.012465
5.59671 7.56155 10.70411 0.001054 0.016806 -0.006867
6.74251 9.60810 11.47998 -0.004458 -0.000935 -0.025534
7.78027 7.10325 7.84024 -0.024242 0.018594 0.008220
5.35282 6.94554 8.15292 -0.005347 0.012365 -0.004412
7.11089 8.55293 5.55751 0.013608 0.000131 -0.007569
5.46224 8.72958 5.76485 0.001785 0.000103 -0.003767
4.25914 10.79530 11.01717 0.002318 0.006241 0.004328
3.44126 9.52724 10.29184 -0.001252 -0.001456 0.003770
19.83113 12.26664 5.52515 0.016710 0.003429 -0.000072
18.79236 12.64356 4.14672 0.011221 0.004278 -0.011156
16.16123 13.13652 5.67242 -0.020202 0.001552 -0.002207
18.80534 10.20568 7.58634 0.000129 -0.001134 -0.000382
17.05651 10.03449 7.83706 -0.013453 0.006360 -0.007216
17.86996 11.55191 8.28119 -0.002563 0.002307 0.002026
19.02576 15.79389 7.83095 0.006515 -0.003055 0.000763
20.25289 14.50988 7.70158 0.007415 0.004472 0.012313
18.61347 14.12652 8.27150 0.005274 0.003103 -0.015019
16.67660 15.60926 5.58200 0.014500 0.006149 -0.001943
20.00996 16.10346 5.12359 0.029601 0.042525 0.006952
15.91464 8.83990 3.28138 -0.014125 0.001437 -0.003786
18.21927 9.20307 2.55352 0.005276 0.015991 -0.005180
17.01034 5.17797 5.62885 -0.016758 -0.005170 -0.015983
15.30642 6.95072 5.35875 -0.014484 -0.023680 -0.014827
19.63725 6.93633 6.19981 0.005977 0.006801 0.025709
19.47431 5.38762 4.31463 -0.019297 0.007027 0.010730
20.99277 8.55317 4.42392 -0.026102 -0.025699 -0.022502
20.67831 7.79675 2.95795 -0.002310 0.001159 0.025374
15.02695 5.79047 2.79452 -0.048516 0.021437 -0.042274
16.21901 4.62094 2.89755 0.033043 -0.054787 -0.042450
-----------------------------------------------------------------------------------
total drift: -0.003998 -0.043351 0.016128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6804844774 eV
energy without entropy= -383.7457183814 energy(sigma->0) = -383.70222911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.673 0.961 0.316 1.951
9 0.673 0.966 0.275 1.914
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.896
12 0.664 0.957 0.334 1.955
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.914
15 0.678 0.982 0.236 1.896
16 0.678 0.979 0.240 1.897
17 1.243 2.949 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.244 2.945 0.010 4.199
20 1.247 2.940 0.011 4.198
21 1.244 2.948 0.010 4.202
22 1.230 2.990 0.004 4.223
23 1.239 2.959 0.009 4.208
24 1.245 2.945 0.011 4.201
25 0.977 2.188 0.006 3.171
26 0.962 2.238 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.958 2.246 0.013 3.217
30 0.964 2.236 0.014 3.214
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.80 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 323.197
User time (sec): 316.756
System time (sec): 6.441
Elapsed time (sec): 323.254
Maximum memory used (kb): 2863912.
Average memory used (kb): N/A
Minor page faults: 261349
Major page faults: 0
Voluntary context switches: 4165