./iterations/neb0_image08_iter9_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:07:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.548 0.585 0.485- 55 1.09 56 1.09 57 1.11 12 1.80
6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.471 0.368- 45 1.45 44 1.51 25 1.70 27 1.75
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76
12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.85
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.99 12 1.67
22 0.619 0.501 0.453- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.70 9 1.75 11 1.76
26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.71
27 0.470 0.555 0.366- 51 1.02 50 1.04 10 1.75
28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73
30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.51
45 0.458 0.456 0.273- 10 1.45
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.01
49 0.368 0.489 0.624- 26 1.01
50 0.499 0.568 0.331- 27 1.04
51 0.476 0.576 0.426- 27 1.02
52 0.635 0.642 0.550- 4 1.10
53 0.673 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.99
55 0.544 0.573 0.556- 5 1.09
56 0.530 0.543 0.455- 5 1.09
57 0.529 0.631 0.469- 5 1.11
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.50
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.436 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.01
72 0.610 0.222 0.359- 30 1.01
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)
0.221026870 0.525814600 0.335698350
0.273005400 0.395627380 0.286811820
0.142791560 0.454564990 0.236943390
0.639577650 0.640206870 0.476787350
0.548104280 0.584937490 0.485451610
0.589243840 0.777155220 0.476850370
0.274991570 0.488779400 0.293879560
0.174368120 0.534264930 0.254615700
0.366460860 0.537885130 0.369865240
0.453067680 0.470877840 0.367504030
0.380582430 0.421163050 0.495063500
0.601305560 0.576756890 0.430607950
0.636898070 0.726655390 0.432215250
0.629878510 0.423318930 0.425612030
0.565350580 0.321639790 0.355150900
0.559796590 0.368067130 0.549474420
0.287537470 0.521841970 0.196077630
0.314967530 0.509228900 0.364735470
0.198865610 0.560221820 0.160425420
0.139008650 0.595278930 0.281602230
0.596720060 0.584552490 0.320103660
0.619381380 0.501455480 0.453201700
0.632529780 0.715827530 0.321586510
0.684400340 0.768100720 0.447811910
0.400856660 0.474947170 0.411877270
0.351606610 0.458674780 0.579882250
0.470075860 0.554608460 0.366069640
0.584675270 0.371562990 0.443892830
0.595178560 0.386762250 0.636697950
0.600097390 0.259273170 0.317534640
0.209432650 0.497166520 0.394116250
0.228894260 0.576626170 0.359820940
0.262037550 0.542009910 0.165263090
0.267847640 0.372626510 0.352622040
0.304712600 0.376555620 0.260085960
0.246230580 0.378521570 0.242144050
0.116283960 0.460768460 0.186862410
0.127253390 0.436815280 0.299136680
0.165200320 0.414759450 0.213312960
0.180323200 0.583213600 0.117166600
0.110605690 0.583020830 0.307692720
0.382777900 0.557999400 0.280159380
0.365321610 0.596778160 0.430886190
0.479660800 0.422221520 0.422688750
0.457836270 0.455597190 0.273175030
0.349381020 0.371792860 0.453997520
0.420290930 0.386669260 0.533401720
0.320156450 0.475128350 0.568749600
0.367598850 0.488988770 0.623560990
0.498819880 0.567743200 0.331387460
0.475648290 0.576390760 0.426253750
0.634994410 0.641508440 0.549838280
0.673422180 0.621417010 0.464536870
0.609614760 0.626782980 0.297741970
0.543884290 0.572899320 0.555654550
0.530481570 0.543256570 0.454913700
0.529385800 0.631350250 0.468517090
0.588452990 0.827578260 0.447462890
0.591269060 0.782664120 0.549815870
0.557143320 0.753028630 0.461699300
0.640519040 0.753304970 0.283707650
0.684772070 0.803087000 0.492396360
0.641522860 0.418603250 0.328730000
0.669187700 0.403335000 0.480345430
0.523353610 0.290287240 0.388016790
0.556903580 0.365082850 0.275701990
0.522947100 0.417455240 0.557132770
0.542764710 0.298592040 0.561995330
0.601782830 0.435567920 0.652186700
0.622402180 0.357610440 0.650392160
0.624638210 0.270579300 0.273673920
0.609571040 0.221867030 0.358833850
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)
0.22102687 0.52581460 0.33569835
0.27300540 0.39562738 0.28681182
0.14279156 0.45456499 0.23694339
0.63957765 0.64020687 0.47678735
0.54810428 0.58493749 0.48545161
0.58924384 0.77715522 0.47685037
0.27499157 0.48877940 0.29387956
0.17436812 0.53426493 0.25461570
0.36646086 0.53788513 0.36986524
0.45306768 0.47087784 0.36750403
0.38058243 0.42116305 0.49506350
0.60130556 0.57675689 0.43060795
0.63689807 0.72665539 0.43221525
0.62987851 0.42331893 0.42561203
0.56535058 0.32163979 0.35515090
0.55979659 0.36806713 0.54947442
0.28753747 0.52184197 0.19607763
0.31496753 0.50922890 0.36473547
0.19886561 0.56022182 0.16042542
0.13900865 0.59527893 0.28160223
0.59672006 0.58455249 0.32010366
0.61938138 0.50145548 0.45320170
0.63252978 0.71582753 0.32158651
0.68440034 0.76810072 0.44781191
0.40085666 0.47494717 0.41187727
0.35160661 0.45867478 0.57988225
0.47007586 0.55460846 0.36606964
0.58467527 0.37156299 0.44389283
0.59517856 0.38676225 0.63669795
0.60009739 0.25927317 0.31753464
0.20943265 0.49716652 0.39411625
0.22889426 0.57662617 0.35982094
0.26203755 0.54200991 0.16526309
0.26784764 0.37262651 0.35262204
0.30471260 0.37655562 0.26008596
0.24623058 0.37852157 0.24214405
0.11628396 0.46076846 0.18686241
0.12725339 0.43681528 0.29913668
0.16520032 0.41475945 0.21331296
0.18032320 0.58321360 0.11716660
0.11060569 0.58302083 0.30769272
0.38277790 0.55799940 0.28015938
0.36532161 0.59677816 0.43088619
0.47966080 0.42222152 0.42268875
0.45783627 0.45559719 0.27317503
0.34938102 0.37179286 0.45399752
0.42029093 0.38666926 0.53340172
0.32015645 0.47512835 0.56874960
0.36759885 0.48898877 0.62356099
0.49881988 0.56774320 0.33138746
0.47564829 0.57639076 0.42625375
0.63499441 0.64150844 0.54983828
0.67342218 0.62141701 0.46453687
0.60961476 0.62678298 0.29774197
0.54388429 0.57289932 0.55565455
0.53048157 0.54325657 0.45491370
0.52938580 0.63135025 0.46851709
0.58845299 0.82757826 0.44746289
0.59126906 0.78266412 0.54981587
0.55714332 0.75302863 0.46169930
0.64051904 0.75330497 0.28370765
0.68477207 0.80308700 0.49239636
0.64152286 0.41860325 0.32873000
0.66918770 0.40333500 0.48034543
0.52335361 0.29028724 0.38801679
0.55690358 0.36508285 0.27570199
0.52294710 0.41745524 0.55713277
0.54276471 0.29859204 0.56199533
0.60178283 0.43556792 0.65218670
0.62240218 0.35761044 0.65039216
0.62463821 0.27057930 0.27367392
0.60957104 0.22186703 0.35883385
position of ions in cartesian coordinates (Angst):
6.63080610 10.51629200 5.03547525
8.19016200 7.91254760 4.30217730
4.28374680 9.09129980 3.55415085
19.18732950 12.80413740 7.15181025
16.44312840 11.69874980 7.28177415
17.67731520 15.54310440 7.15275555
8.24974710 9.77558800 4.40819340
5.23104360 10.68529860 3.81923550
10.99382580 10.75770260 5.54797860
13.59203040 9.41755680 5.51256045
11.41747290 8.42326100 7.42595250
18.03916680 11.53513780 6.45911925
19.10694210 14.53310780 6.48322875
18.89635530 8.46637860 6.38418045
16.96051740 6.43279580 5.32726350
16.79389770 7.36134260 8.24211630
8.62612410 10.43683940 2.94116445
9.44902590 10.18457800 5.47103205
5.96596830 11.20443640 2.40638130
4.17025950 11.90557860 4.22403345
17.90160180 11.69104980 4.80155490
18.58144140 10.02910960 6.79802550
18.97589340 14.31655060 4.82379765
20.53201020 15.36201440 6.71717865
12.02569980 9.49894340 6.17815905
10.54819830 9.17349560 8.69823375
14.10227580 11.09216920 5.49104460
17.54025810 7.43125980 6.65839245
17.85535680 7.73524500 9.55046925
18.00292170 5.18546340 4.76301960
6.28297950 9.94333040 5.91174375
6.86682780 11.53252340 5.39731410
7.86112650 10.84019820 2.47894635
8.03542920 7.45253020 5.28933060
9.14137800 7.53111240 3.90128940
7.38691740 7.57043140 3.63216075
3.48851880 9.21536920 2.80293615
3.81760170 8.73630560 4.48705020
4.95600960 8.29518900 3.19969440
5.40969600 11.66427200 1.75749900
3.31817070 11.66041660 4.61539080
11.48333700 11.15998800 4.20239070
10.95964830 11.93556320 6.46329285
14.38982400 8.44443040 6.34033125
13.73508810 9.11194380 4.09762545
10.48143060 7.43585720 6.80996280
12.60872790 7.73338520 8.00102580
9.60469350 9.50256700 8.53124400
11.02796550 9.77977540 9.35341485
14.96459640 11.35486400 4.97081190
14.26944870 11.52781520 6.39380625
19.04983230 12.83016880 8.24757420
20.20266540 12.42834020 6.96805305
18.28844280 12.53565960 4.46612955
16.31652870 11.45798640 8.33481825
15.91444710 10.86513140 6.82370550
15.88157400 12.62700500 7.02775635
17.65358970 16.55156520 6.71194335
17.73807180 15.65328240 8.24723805
16.71429960 15.06057260 6.92548950
19.21557120 15.06609940 4.25561475
20.54316210 16.06174000 7.38594540
19.24568580 8.37206500 4.93095000
20.07563100 8.06670000 7.20518145
15.70060830 5.80574480 5.82025185
16.70710740 7.30165700 4.13552985
15.68841300 8.34910480 8.35699155
16.28294130 5.97184080 8.42992995
18.05348490 8.71135840 9.78280050
18.67206540 7.15220880 9.75588240
18.73914630 5.41158600 4.10510880
18.28713120 4.43734060 5.38250775
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1453548E+04 (-0.4426486E+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 = 15353.09784435
-Hartree energ DENC = -20864.83349690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73071469
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03375934
eigenvalues EBANDS = -1105.26356030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.54769469 eV
energy without entropy = 1453.58145403 energy(sigma->0) = 1453.55894780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223131E+04 (-0.1147529E+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 = 15353.09784435
-Hartree energ DENC = -20864.83349690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73071469
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06214831
eigenvalues EBANDS = -2328.49003889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.41712375 eV
energy without entropy = 230.35497543 energy(sigma->0) = 230.39640764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5908285E+03 (-0.5874390E+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 = 15353.09784435
-Hartree energ DENC = -20864.83349690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73071469
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03009550
eigenvalues EBANDS = -2919.28647833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.41136850 eV
energy without entropy = -360.44146400 energy(sigma->0) = -360.42140034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7228785E+02 (-0.7200156E+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 = 15353.09784435
-Hartree energ DENC = -20864.83349690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73071469
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03879286
eigenvalues EBANDS = -2991.58302804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69922085 eV
energy without entropy = -432.73801371 energy(sigma->0) = -432.71215181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1644130E+01 (-0.1641336E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2743610 magnetization
Broyden mixing:
rms(total) = 0.42761E+01 rms(broyden)= 0.42737E+01
rms(prec ) = 0.44356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -20864.83349690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73071469
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917257
eigenvalues EBANDS = -2993.22753770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34335080 eV
energy without entropy = -434.38252337 energy(sigma->0) = -434.35640833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590213E+02 (-0.1472972E+02)
number of electron 184.0000001 magnetization
augmentation part 6.3815802 magnetization
Broyden mixing:
rms(total) = 0.20877E+01 rms(broyden)= 0.20870E+01
rms(prec ) = 0.21261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21293.27666675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.93632201
PAW double counting = 10172.78744671 -10027.30752221
entropy T*S EENTRO = 0.05278604
eigenvalues EBANDS = -2538.97313725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.44122150 eV
energy without entropy = -388.49400754 energy(sigma->0) = -388.45881685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3476905E+01 (-0.1344753E+01)
number of electron 184.0000002 magnetization
augmentation part 6.0973790 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21437.31983588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.11479583
PAW double counting = 15141.37199500 -14996.62733039
entropy T*S EENTRO = 0.03786244
eigenvalues EBANDS = -2398.88135352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.96431656 eV
energy without entropy = -385.00217900 energy(sigma->0) = -384.97693737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1427501E+01 (-0.2890002E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1895872 magnetization
Broyden mixing:
rms(total) = 0.43921E+00 rms(broyden)= 0.43913E+00
rms(prec ) = 0.45824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.2313 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21512.07087348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.09392540
PAW double counting = 17412.11115776 -17267.59151320
entropy T*S EENTRO = 0.03860573
eigenvalues EBANDS = -2326.45766763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53681546 eV
energy without entropy = -383.57542119 energy(sigma->0) = -383.54968404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5268259E+00 (-0.1466737E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1630950 magnetization
Broyden mixing:
rms(total) = 0.13973E+00 rms(broyden)= 0.13957E+00
rms(prec ) = 0.15870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.2795 1.1186 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21592.02064941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08370631
PAW double counting = 19074.48784415 -18930.26566948
entropy T*S EENTRO = 0.02866814
eigenvalues EBANDS = -2249.66343926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00998961 eV
energy without entropy = -383.03865775 energy(sigma->0) = -383.01954565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9632686E-01 (-0.2562209E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1539155 magnetization
Broyden mixing:
rms(total) = 0.12260E+00 rms(broyden)= 0.12242E+00
rms(prec ) = 0.14222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.2743 1.1817 0.8245 0.8245 0.7342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21611.34115886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62048111
PAW double counting = 19180.52500311 -19036.28203521
entropy T*S EENTRO = 0.05240481
eigenvalues EBANDS = -2230.82790765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91366275 eV
energy without entropy = -382.96606756 energy(sigma->0) = -382.93113102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1642939E-01 (-0.3382045E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1537060 magnetization
Broyden mixing:
rms(total) = 0.90620E-01 rms(broyden)= 0.90330E-01
rms(prec ) = 0.10586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
2.2528 1.3876 1.0179 1.0179 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21619.45586384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76842290
PAW double counting = 19191.61741983 -19047.34977017
entropy T*S EENTRO = 0.04953776
eigenvalues EBANDS = -2222.86652978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89723336 eV
energy without entropy = -382.94677111 energy(sigma->0) = -382.91374594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2523001E-01 (-0.7231019E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1490378 magnetization
Broyden mixing:
rms(total) = 0.74807E-01 rms(broyden)= 0.74610E-01
rms(prec ) = 0.89003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.2757 1.3124 1.0979 1.0979 0.9472 0.4319 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21632.00486049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02235237
PAW double counting = 19202.26304608 -19057.96125166
entropy T*S EENTRO = 0.04957035
eigenvalues EBANDS = -2210.58040995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87200334 eV
energy without entropy = -382.92157369 energy(sigma->0) = -382.88852679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6200568E-02 (-0.2278937E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1507781 magnetization
Broyden mixing:
rms(total) = 0.85788E-01 rms(broyden)= 0.85582E-01
rms(prec ) = 0.98665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.1914 2.1914 1.1361 1.1361 0.8266 0.6419 0.4659 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21640.98933970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17285064
PAW double counting = 19208.09366887 -19063.77099544
entropy T*S EENTRO = 0.05553800
eigenvalues EBANDS = -2201.76707509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86580278 eV
energy without entropy = -382.92134078 energy(sigma->0) = -382.88431544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2456861E-01 (-0.2217797E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1478345 magnetization
Broyden mixing:
rms(total) = 0.48086E-01 rms(broyden)= 0.48058E-01
rms(prec ) = 0.57096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.5883 2.5883 1.1019 1.1019 0.9129 0.8113 0.8113 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21661.78072821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50033761
PAW double counting = 19188.84386849 -19044.46914910
entropy T*S EENTRO = 0.05268977
eigenvalues EBANDS = -2181.32780267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84123416 eV
energy without entropy = -382.89392393 energy(sigma->0) = -382.85879742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2332345E-02 (-0.2002356E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1451336 magnetization
Broyden mixing:
rms(total) = 0.26705E-01 rms(broyden)= 0.26592E-01
rms(prec ) = 0.34002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
2.6064 2.6064 1.1237 1.1237 0.9724 0.7791 0.7791 0.4361 0.4361 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21675.61207015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68305720
PAW double counting = 19160.27588437 -19015.87543260
entropy T*S EENTRO = 0.05086226
eigenvalues EBANDS = -2167.70075285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83890182 eV
energy without entropy = -382.88976408 energy(sigma->0) = -382.85585591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3747112E-02 (-0.6763790E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1435787 magnetization
Broyden mixing:
rms(total) = 0.25320E-01 rms(broyden)= 0.25222E-01
rms(prec ) = 0.31850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
3.0019 2.5661 0.8768 0.8768 1.1171 1.1171 0.9177 0.9177 0.4247 0.4247
0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21679.70234335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73154258
PAW double counting = 19158.34998413 -19013.94761599
entropy T*S EENTRO = 0.04948519
eigenvalues EBANDS = -2163.66325144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84264893 eV
energy without entropy = -382.89213412 energy(sigma->0) = -382.85914399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4498524E-02 (-0.3278212E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1435955 magnetization
Broyden mixing:
rms(total) = 0.12310E-01 rms(broyden)= 0.12301E-01
rms(prec ) = 0.17958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
3.5322 2.5127 1.3295 1.3295 1.0120 1.0120 0.9922 0.8537 0.8537 0.4250
0.4250 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21687.33089519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80836760
PAW double counting = 19148.71370369 -19004.30017309
entropy T*S EENTRO = 0.04964263
eigenvalues EBANDS = -2156.12734304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84714745 eV
energy without entropy = -382.89679008 energy(sigma->0) = -382.86369500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1067816E-01 (-0.3648191E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1431873 magnetization
Broyden mixing:
rms(total) = 0.93830E-02 rms(broyden)= 0.93542E-02
rms(prec ) = 0.12716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.2388 2.5190 1.7227 1.3636 0.9035 0.9035 1.0390 1.0390 0.9268 0.9268
0.4250 0.4250 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21696.45843792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87695493
PAW double counting = 19136.10189452 -18991.68242812
entropy T*S EENTRO = 0.05008508
eigenvalues EBANDS = -2147.08544406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85782561 eV
energy without entropy = -382.90791069 energy(sigma->0) = -382.87452064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1024520E-01 (-0.2670571E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1424450 magnetization
Broyden mixing:
rms(total) = 0.64036E-02 rms(broyden)= 0.63928E-02
rms(prec ) = 0.82136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
5.0574 2.3677 2.3677 1.1931 1.1931 0.8428 0.8428 1.1744 1.0071 1.0071
0.8780 0.4251 0.4251 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21702.97435485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90972588
PAW double counting = 19127.39179882 -18982.97100889
entropy T*S EENTRO = 0.04988971
eigenvalues EBANDS = -2140.61367143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86807081 eV
energy without entropy = -382.91796052 energy(sigma->0) = -382.88470072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6715039E-02 (-0.1040881E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1425464 magnetization
Broyden mixing:
rms(total) = 0.96930E-02 rms(broyden)= 0.96859E-02
rms(prec ) = 0.10949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
5.3583 2.4848 2.4848 1.1726 1.1726 0.9043 0.9043 1.0627 1.0179 1.0179
0.9202 0.9202 0.4250 0.4250 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21705.71784675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91670114
PAW double counting = 19127.20275575 -18982.78131552
entropy T*S EENTRO = 0.04960513
eigenvalues EBANDS = -2137.88423555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87478585 eV
energy without entropy = -382.92439099 energy(sigma->0) = -382.89132090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4475834E-02 (-0.2329171E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1425791 magnetization
Broyden mixing:
rms(total) = 0.37373E-02 rms(broyden)= 0.37248E-02
rms(prec ) = 0.45965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
6.4349 2.8167 2.5004 1.6337 1.1026 1.1026 1.2614 1.2614 0.8781 0.8781
0.8641 0.8853 0.8853 0.4250 0.4250 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21706.85797406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91453190
PAW double counting = 19131.26036256 -18986.83944245
entropy T*S EENTRO = 0.05000399
eigenvalues EBANDS = -2136.74629359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87926169 eV
energy without entropy = -382.92926568 energy(sigma->0) = -382.89592968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5987763E-02 (-0.4386690E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1428710 magnetization
Broyden mixing:
rms(total) = 0.30543E-02 rms(broyden)= 0.30363E-02
rms(prec ) = 0.35252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
6.8629 3.1622 2.3884 1.7172 1.0693 1.0693 1.2036 1.2036 1.0539 1.0539
0.8729 0.8729 0.8325 0.8325 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.15658267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90744003
PAW double counting = 19136.67327905 -18992.25148041
entropy T*S EENTRO = 0.05022539
eigenvalues EBANDS = -2135.44768080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88524945 eV
energy without entropy = -382.93547484 energy(sigma->0) = -382.90199125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1956395E-02 (-0.7790149E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1426760 magnetization
Broyden mixing:
rms(total) = 0.15588E-02 rms(broyden)= 0.15536E-02
rms(prec ) = 0.19135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
7.1575 3.4106 2.2849 1.7373 1.4849 1.4849 1.1326 1.1326 1.0927 1.0927
0.8760 0.8760 0.8706 0.8340 0.8340 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.42786454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90464594
PAW double counting = 19137.10666965 -18992.68490907
entropy T*S EENTRO = 0.05005120
eigenvalues EBANDS = -2135.17534898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88720585 eV
energy without entropy = -382.93725705 energy(sigma->0) = -382.90388958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2071200E-02 (-0.1199406E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1427000 magnetization
Broyden mixing:
rms(total) = 0.29676E-02 rms(broyden)= 0.29616E-02
rms(prec ) = 0.33340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
7.4351 3.7219 2.3432 2.3432 1.3770 1.3770 1.0495 1.0495 0.8729 0.8729
1.0446 1.0446 1.0210 0.8497 0.8497 0.8305 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.58124662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90016848
PAW double counting = 19137.76184462 -18993.33974247
entropy T*S EENTRO = 0.05029625
eigenvalues EBANDS = -2135.02014726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88927704 eV
energy without entropy = -382.93957330 energy(sigma->0) = -382.90604246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8990027E-03 (-0.5111154E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1425591 magnetization
Broyden mixing:
rms(total) = 0.10384E-02 rms(broyden)= 0.10307E-02
rms(prec ) = 0.11805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.5997 4.0608 2.4572 2.4572 1.3774 1.3774 1.1280 1.1280 1.1513 1.1513
1.0723 0.8770 0.8770 0.8607 0.8607 0.8014 0.8014 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.68745899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89904314
PAW double counting = 19138.06484407 -18993.64280588
entropy T*S EENTRO = 0.05010830
eigenvalues EBANDS = -2134.91345663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89017605 eV
energy without entropy = -382.94028434 energy(sigma->0) = -382.90687881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6246852E-03 (-0.3962869E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1425824 magnetization
Broyden mixing:
rms(total) = 0.95738E-03 rms(broyden)= 0.95386E-03
rms(prec ) = 0.10795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
7.8395 4.4209 2.4992 2.4992 1.5255 1.1247 1.1247 1.2937 1.2937 1.0339
1.0339 0.8712 0.8712 0.8484 0.8352 0.8352 0.8163 0.8163 0.4250 0.4250
0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.73184829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89805210
PAW double counting = 19138.57425070 -18994.15228490
entropy T*S EENTRO = 0.05005508
eigenvalues EBANDS = -2134.86857537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89080073 eV
energy without entropy = -382.94085581 energy(sigma->0) = -382.90748576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2571587E-03 (-0.9821515E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1425879 magnetization
Broyden mixing:
rms(total) = 0.59744E-03 rms(broyden)= 0.59589E-03
rms(prec ) = 0.67681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
8.2173 4.9486 2.6405 2.6405 1.5663 1.5663 1.0334 1.0334 1.1005 1.1005
1.1176 1.1176 0.8803 0.8803 0.9203 0.9203 0.8665 0.7962 0.7962 0.4250
0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.76320887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89780269
PAW double counting = 19138.53895193 -18994.11711286
entropy T*S EENTRO = 0.05011381
eigenvalues EBANDS = -2134.83715454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89105789 eV
energy without entropy = -382.94117171 energy(sigma->0) = -382.90776250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2415704E-03 (-0.9291346E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1425679 magnetization
Broyden mixing:
rms(total) = 0.32587E-03 rms(broyden)= 0.32566E-03
rms(prec ) = 0.38397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.3226 5.3157 2.8121 2.5550 1.8870 1.8870 1.0646 1.0646 1.1648 1.1648
1.0122 1.0122 1.1022 0.8798 0.8798 0.8849 0.8849 0.8227 0.8074 0.8074
0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.78758778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89727006
PAW double counting = 19138.05769589 -18993.63585336
entropy T*S EENTRO = 0.05010000
eigenvalues EBANDS = -2134.81247423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89129946 eV
energy without entropy = -382.94139947 energy(sigma->0) = -382.90799946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1441769E-03 (-0.5529531E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1425701 magnetization
Broyden mixing:
rms(total) = 0.25198E-03 rms(broyden)= 0.25128E-03
rms(prec ) = 0.28524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
8.5318 5.5480 3.2104 2.6233 2.1147 2.0165 1.0338 1.0338 1.0842 1.0842
1.2065 1.1056 1.1056 0.8759 0.8759 1.0099 0.8898 0.8898 0.8574 0.8068
0.8068 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.80602272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89736871
PAW double counting = 19137.78615277 -18993.36433160
entropy T*S EENTRO = 0.05008395
eigenvalues EBANDS = -2134.79424469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89144364 eV
energy without entropy = -382.94152759 energy(sigma->0) = -382.90813829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8026054E-04 (-0.2532892E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1425683 magnetization
Broyden mixing:
rms(total) = 0.23035E-03 rms(broyden)= 0.23028E-03
rms(prec ) = 0.24851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
8.6216 5.8052 3.3845 2.4239 2.4239 1.6243 1.0728 1.0728 1.1935 1.1935
1.2125 1.2125 1.1195 1.1195 0.8758 0.8758 0.8246 0.8246 0.8630 0.8630
0.8371 0.8371 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.82719835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89752443
PAW double counting = 19137.36995074 -18992.94818781
entropy T*S EENTRO = 0.05008656
eigenvalues EBANDS = -2134.77324942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89152390 eV
energy without entropy = -382.94161046 energy(sigma->0) = -382.90821942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1912804E-04 (-0.1214806E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1425654 magnetization
Broyden mixing:
rms(total) = 0.17688E-03 rms(broyden)= 0.17684E-03
rms(prec ) = 0.19444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
8.6044 6.0006 3.5599 2.5019 2.5019 1.5694 1.5694 1.0739 1.0739 1.1915
1.1915 1.1720 1.1720 0.9578 0.9578 0.8798 0.8798 1.0143 0.8848 0.8848
0.8386 0.8106 0.8106 0.4250 0.4250 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.83266905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89757905
PAW double counting = 19137.41190391 -18992.99013415
entropy T*S EENTRO = 0.05008678
eigenvalues EBANDS = -2134.76785952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89154303 eV
energy without entropy = -382.94162981 energy(sigma->0) = -382.90823862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1952819E-04 (-0.8160100E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1425707 magnetization
Broyden mixing:
rms(total) = 0.11420E-03 rms(broyden)= 0.11366E-03
rms(prec ) = 0.12667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.6842 6.4284 3.8616 2.5826 2.5826 1.8699 1.8699 1.0762 1.0762 1.2264
1.2264 1.1480 1.0917 1.0917 1.0342 1.0342 0.8752 0.8752 0.4250 0.4250
0.8082 0.8082 0.8712 0.8712 0.8485 0.8485 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.83682103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89759622
PAW double counting = 19137.48982062 -18993.06801548
entropy T*S EENTRO = 0.05009854
eigenvalues EBANDS = -2134.76379137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89156256 eV
energy without entropy = -382.94166110 energy(sigma->0) = -382.90826207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1296741E-04 (-0.5518421E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1425689 magnetization
Broyden mixing:
rms(total) = 0.66490E-04 rms(broyden)= 0.66342E-04
rms(prec ) = 0.73062E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
8.7629 6.5814 4.0048 2.6018 2.6018 1.9884 1.9884 1.0903 1.0903 1.2293
1.2293 0.4250 0.4250 0.3384 1.1539 1.1539 1.0039 1.0039 0.8781 0.8781
1.1211 0.8092 0.8092 0.9305 0.9305 0.9026 0.9026 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.83961759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89757548
PAW double counting = 19137.55914565 -18993.13730927
entropy T*S EENTRO = 0.05009141
eigenvalues EBANDS = -2134.76101115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89157552 eV
energy without entropy = -382.94166693 energy(sigma->0) = -382.90827266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5061494E-05 (-0.2153188E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1425689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15353.09784435
-Hartree energ DENC = -21708.84085617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89756678
PAW double counting = 19137.58005719 -18993.15822352
entropy T*S EENTRO = 0.05009199
eigenvalues EBANDS = -2134.75976680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89158058 eV
energy without entropy = -382.94167257 energy(sigma->0) = -382.90827791
--------------------------------------------------------------------------------------------------------
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 -57.5493 2 -57.3949 3 -57.9443 4 -57.5978 5 -57.5546
6 -58.0297 7 -93.0278 8 -93.4927 9 -92.9864 10 -92.7058
11 -92.7374 12 -93.1417 13 -93.5938 14 -93.1679 15 -92.8327
16 -92.7961 17 -79.3279 18 -79.6546 19 -80.4091 20 -80.2208
21 -79.6015 22 -79.8826 23 -80.5059 24 -80.3070 25 -71.9677
26 -72.1856 27 -72.1553 28 -71.9643 29 -72.1947 30 -72.3087
31 -41.6701 32 -41.5755 33 -43.3722 34 -41.1933 35 -41.1511
36 -41.2558 37 -41.7416 38 -41.7766 39 -41.7093 40 -44.7289
41 -44.6661 42 -39.6482 43 -39.6773 44 -39.8047 45 -39.8767
46 -39.6498 47 -39.7671 48 -42.9457 49 -42.9619 50 -42.5727
51 -42.8767 52 -41.7866 53 -41.7343 54 -43.5296 55 -41.6419
56 -41.6677 57 -41.5743 58 -41.8212 59 -41.8460 60 -41.7900
61 -44.8220 62 -44.7614 63 -39.9301 64 -39.8579 65 -39.8507
66 -39.7862 67 -39.7734 68 -39.8090 69 -42.8752 70 -42.8627
71 -43.0805 72 -43.1076
E-fermi : -5.2055 XC(G=0): -1.0176 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0686 2.00000
2 -24.9845 2.00000
3 -24.5301 2.00000
4 -24.4264 2.00000
5 -24.2197 2.00000
6 -24.0187 2.00000
7 -23.6992 2.00000
8 -23.4856 2.00000
9 -20.5875 2.00000
10 -20.5539 2.00000
11 -20.3449 2.00000
12 -20.3241 2.00000
13 -19.6026 2.00000
14 -19.5911 2.00000
15 -17.3996 2.00000
16 -17.1996 2.00000
17 -16.9938 2.00000
18 -16.6716 2.00000
19 -16.5419 2.00000
20 -16.2476 2.00000
21 -13.7580 2.00000
22 -13.5708 2.00000
23 -13.4134 2.00000
24 -13.2092 2.00000
25 -12.8513 2.00000
26 -12.7810 2.00000
27 -12.5762 2.00000
28 -12.4918 2.00000
29 -12.2923 2.00000
30 -12.1118 2.00000
31 -11.7284 2.00000
32 -11.5789 2.00000
33 -11.4935 2.00000
34 -11.3575 2.00000
35 -11.2714 2.00000
36 -10.8394 2.00000
37 -10.6135 2.00000
38 -10.5474 2.00000
39 -10.2900 2.00000
40 -10.1602 2.00000
41 -10.1358 2.00000
42 -9.8999 2.00000
43 -9.8762 2.00000
44 -9.7610 2.00000
45 -9.7336 2.00000
46 -9.7005 2.00000
47 -9.5972 2.00000
48 -9.5317 2.00000
49 -9.4883 2.00000
50 -9.4056 2.00000
51 -9.3608 2.00000
52 -9.2765 2.00000
53 -9.1492 2.00000
54 -9.0743 2.00000
55 -9.0605 2.00000
56 -8.9084 2.00000
57 -8.8651 2.00000
58 -8.7034 2.00000
59 -8.6563 2.00000
60 -8.6137 2.00000
61 -8.5335 2.00000
62 -8.4399 2.00000
63 -8.2046 2.00000
64 -8.1666 2.00000
65 -8.1458 2.00000
66 -8.0344 2.00000
67 -7.9017 2.00000
68 -7.8956 2.00000
69 -7.8351 2.00000
70 -7.7623 2.00000
71 -7.5789 2.00000
72 -7.4688 2.00000
73 -7.4518 2.00000
74 -7.3332 2.00000
75 -7.2372 2.00000
76 -7.1335 2.00000
77 -7.0366 2.00000
78 -6.9914 2.00000
79 -6.8984 2.00000
80 -6.8499 2.00000
81 -6.8114 2.00000
82 -6.7229 2.00000
83 -6.6785 2.00000
84 -6.5126 2.00000
85 -6.1726 2.00000
86 -6.0932 2.00000
87 -5.8960 2.00001
88 -5.8374 2.00007
89 -5.4099 2.05448
90 -5.4009 2.04515
91 -5.3795 2.01171
92 -5.3371 1.88858
93 -0.8323 -0.00000
94 -0.7436 -0.00000
95 -0.4165 -0.00000
96 -0.2799 -0.00000
97 -0.1867 -0.00000
98 -0.1007 -0.00000
99 -0.0277 -0.00000
100 0.0134 -0.00000
101 0.1699 0.00000
102 0.2434 0.00000
103 0.2672 0.00000
104 0.3506 0.00000
105 0.3863 0.00000
106 0.4227 0.00000
107 0.5192 0.00000
108 0.5613 0.00000
109 0.5848 0.00000
110 0.6224 0.00000
111 0.6737 0.00000
112 0.6756 0.00000
113 0.7031 0.00000
114 0.7258 0.00000
115 0.7659 0.00000
116 0.8063 0.00000
117 0.8146 0.00000
118 0.8378 0.00000
119 0.8500 0.00000
120 0.8826 0.00000
121 0.9105 0.00000
122 0.9337 0.00000
123 0.9757 0.00000
124 1.0590 0.00000
125 1.0803 0.00000
126 1.0883 0.00000
127 1.1212 0.00000
128 1.1339 0.00000
129 1.1512 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.100 0.203 -0.040 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4827.82385 4662.62489 5862.63664 713.55441 -477.66024 1201.02507
Hartree 6769.63624 6796.89907 8142.30792 624.37165 -407.15224 1167.35998
E(xc) -724.37559 -724.79616 -724.66973 0.28088 -0.32376 0.06605
Local -13584.76139-13449.90002-15977.06265 -1332.22206 863.60271 -2371.59197
n-local -64.16011 -62.29689 -63.14661 -1.58794 0.06843 -3.52912
augment 10.71604 10.13949 9.99573 -0.26891 1.39601 0.07325
Kinetic 2748.39638 2744.30084 2728.57409 -2.82625 21.40128 7.15794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9618154 -10.2660257 -8.6018624 1.3017803 1.3321802 0.5611959
in kB -0.7052812 -1.8275549 -1.5313010 0.2317425 0.2371543 0.0999039
external PRESSURE = -1.3547123 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.116E+01 0.135E+01 0.328E+01 -.414E-04 -.189E-04 0.376E-04
0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.307E+00 -.306E+01 -.263E+00 -.600E-06 -.738E-04 -.363E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.263E+00 -.205E-04 0.181E-07 0.430E-05
-.143E+03 -.369E+02 -.105E+03 0.140E+03 0.372E+02 0.102E+03 0.317E+01 -.689E-01 0.259E+01 0.164E-04 -.662E-04 0.164E-04
0.496E+02 -.844E+02 -.118E+03 -.461E+02 0.854E+02 0.118E+03 -.480E+01 -.862E+00 0.306E+00 0.108E-03 -.422E-04 0.927E-04
0.494E+02 -.156E+03 -.626E+02 -.473E+02 0.154E+03 0.613E+02 -.219E+01 0.163E+01 0.125E+01 -.287E-08 -.973E-04 0.836E-04
0.912E+02 0.554E+02 -.851E+00 -.933E+02 -.572E+02 -.755E+00 0.214E+01 0.180E+01 0.163E+01 -.419E-04 -.433E-04 -.666E-04
0.122E+03 0.233E+02 -.213E+02 -.122E+03 -.261E+02 0.230E+02 0.175E+00 0.282E+01 -.166E+01 -.545E-04 -.267E-04 0.250E-04
-.813E+01 -.160E+03 0.253E+02 0.958E+01 0.162E+03 -.268E+02 -.150E+01 -.239E+01 0.144E+01 0.177E-04 0.838E-04 -.467E-04
-.388E+02 0.107E+03 0.782E+02 0.397E+02 -.107E+03 -.795E+02 -.101E+00 0.431E+00 0.142E+01 0.138E-03 -.150E-03 -.540E-04
0.269E+02 0.165E+03 -.821E+02 -.273E+02 -.167E+03 0.835E+02 0.446E+00 0.192E+01 -.153E+01 0.940E-04 -.163E-03 -.819E-04
-.612E+02 -.541E+02 -.365E+02 0.595E+02 0.577E+02 0.392E+02 0.241E+01 -.342E+01 -.309E+01 0.872E-04 -.109E-03 0.835E-05
-.471E+02 -.939E+02 -.546E+02 0.452E+02 0.936E+02 0.572E+02 0.192E+01 0.408E+00 -.271E+01 0.172E-04 -.671E-04 0.238E-04
-.221E+03 0.104E+03 0.519E+02 0.223E+03 -.107E+03 -.534E+02 -.181E+01 0.255E+01 0.143E+01 -.204E-03 -.254E-03 0.984E-04
0.438E+02 0.109E+03 0.919E+02 -.457E+02 -.109E+03 -.938E+02 0.172E+01 0.828E+00 0.187E+01 0.153E-03 0.173E-03 0.270E-03
0.615E+02 0.120E+03 -.107E+03 -.629E+02 -.120E+03 0.109E+03 0.152E+01 0.758E-02 -.165E+01 0.356E-03 0.104E-04 -.151E-03
-.754E+02 -.649E+02 0.264E+03 0.111E+03 0.622E+02 -.274E+03 -.360E+02 0.266E+01 0.104E+02 -.757E-05 -.692E-04 -.447E-04
0.906E+02 -.561E+02 -.104E+03 -.975E+02 0.534E+02 0.121E+03 0.683E+01 0.264E+01 -.176E+02 -.532E-04 -.158E-04 -.115E-03
0.722E+02 -.112E+03 0.244E+03 -.384E+02 0.103E+03 -.242E+03 -.338E+02 0.857E+01 -.172E+01 -.313E-04 -.101E-03 -.103E-04
0.241E+03 -.228E+03 -.519E+02 -.226E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.857E+01 -.169E-04 -.590E-04 0.888E-04
-.455E+02 0.130E+02 0.303E+03 0.295E+02 -.413E+02 -.321E+03 0.161E+02 0.285E+02 0.183E+02 0.118E-03 -.108E-03 -.942E-04
-.229E+03 0.514E+02 -.799E+02 0.234E+03 -.508E+02 0.943E+02 -.454E+01 -.795E+00 -.144E+02 -.260E-04 -.383E-03 0.153E-05
-.929E+02 -.124E+03 0.254E+03 0.822E+02 0.917E+02 -.260E+03 0.107E+02 0.327E+02 0.554E+01 0.250E-04 -.179E-03 -.673E-04
-.316E+03 -.175E+03 -.270E+02 0.343E+03 0.162E+03 0.360E+01 -.264E+02 0.139E+02 0.234E+02 -.493E-04 -.211E-03 -.166E-04
0.164E+02 0.543E+02 -.163E+02 -.173E+02 -.551E+02 0.182E+02 0.129E+00 0.552E+00 -.169E+01 -.304E-04 -.125E-03 -.409E-04
0.106E+03 0.422E+02 -.209E+03 -.105E+03 -.575E+02 0.212E+03 -.928E+00 0.153E+02 -.338E+01 0.684E-05 0.115E-03 0.111E-04
0.465E+02 -.129E+03 0.964E+02 -.635E+02 0.130E+03 -.106E+03 0.179E+02 -.157E+01 0.938E+01 0.261E-03 -.194E-05 0.215E-04
-.562E+02 0.139E+03 0.232E+01 0.549E+02 -.140E+03 -.222E+01 0.116E+01 0.659E+00 -.298E+00 0.155E-03 -.127E-03 0.178E-03
-.799E+02 0.839E+02 -.217E+03 0.668E+02 -.892E+02 0.222E+03 0.134E+02 0.536E+01 -.549E+01 -.744E-04 -.671E-04 -.201E-03
-.789E+02 0.188E+03 0.104E+03 0.649E+02 -.190E+03 -.110E+03 0.139E+02 0.155E+01 0.631E+01 0.242E-04 0.235E-03 0.183E-03
0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.306E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.206E-04 -.484E-05 0.262E-04
0.106E+02 -.738E+02 -.428E+02 -.949E+01 0.787E+02 0.446E+02 -.114E+01 -.486E+01 -.178E+01 -.105E-04 0.666E-05 0.182E-04
0.468E+02 -.464E+02 0.778E+02 -.529E+02 0.497E+02 -.817E+02 0.613E+01 -.336E+01 0.395E+01 0.798E-05 -.110E-04 -.102E-04
0.281E+02 0.635E+02 -.495E+02 -.288E+02 -.658E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.732E-06 -.225E-04 -.291E-06
-.345E+02 0.604E+02 0.341E+02 0.391E+02 -.623E+02 -.361E+02 -.466E+01 0.190E+01 0.196E+01 0.113E-04 -.263E-04 -.870E-05
0.508E+02 0.585E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.308E-05 -.170E-04 -.905E-05
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.521E-05 -.945E-06 0.348E-05
0.578E+02 0.406E+02 -.475E+02 -.601E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.267E-05 0.848E-05 0.483E-05
0.416E+01 0.677E+02 0.278E+02 -.914E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.732E-05 0.617E-05 -.207E-05
0.656E+02 -.600E+02 0.934E+02 -.701E+02 0.640E+02 -.991E+02 0.458E+01 -.399E+01 0.566E+01 -.929E-05 -.579E-05 -.215E-04
0.114E+03 0.108E+00 -.450E+02 -.122E+03 -.196E+01 0.484E+02 0.736E+01 0.185E+01 -.337E+01 -.164E-05 -.587E-05 0.197E-04
-.791E+01 -.348E+02 0.502E+02 0.891E+01 0.357E+02 -.531E+02 -.105E+01 -.897E+00 0.287E+01 0.614E-05 0.113E-04 -.275E-04
0.116E+02 -.634E+02 -.281E+02 -.116E+02 0.659E+02 0.300E+02 0.656E-01 -.245E+01 -.188E+01 0.319E-05 0.281E-04 0.114E-04
-.680E+01 0.390E+02 -.983E+01 0.831E+01 -.409E+02 0.114E+02 -.158E+01 0.193E+01 -.166E+01 0.574E-04 -.553E-04 0.125E-04
-.383E+01 0.238E+02 0.600E+02 0.407E+01 -.249E+02 -.639E+02 -.364E+00 0.609E+00 0.322E+01 0.243E-04 -.322E-04 -.410E-04
0.284E+02 0.607E+02 -.212E+01 -.303E+02 -.627E+02 0.898E+00 0.191E+01 0.204E+01 0.127E+01 0.869E-05 -.398E-04 -.256E-04
-.134E+02 0.449E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.246E+01 0.146E+01 -.120E+01 0.377E-04 -.277E-04 -.141E-04
0.883E+02 -.193E+02 -.268E+02 -.953E+02 0.216E+02 0.256E+02 0.683E+01 -.228E+01 0.116E+01 -.872E-04 0.379E-04 -.166E-05
-.173E+02 -.435E+02 -.803E+02 0.208E+02 0.478E+02 0.852E+02 -.344E+01 -.427E+01 -.478E+01 0.454E-04 0.689E-04 0.641E-04
-.397E+02 -.347E+02 0.621E+02 0.445E+02 0.362E+02 -.657E+02 -.550E+01 -.180E+01 0.337E+01 0.570E-04 0.115E-04 -.331E-04
0.910E+01 -.560E+02 -.598E+02 -.843E+01 0.592E+02 0.665E+02 -.118E+01 -.320E+01 -.637E+01 0.303E-04 0.240E-04 0.379E-04
-.231E+02 -.118E+02 -.867E+02 0.225E+02 0.119E+02 0.918E+02 0.617E+00 -.885E-01 -.521E+01 -.396E-05 -.109E-04 0.171E-04
-.968E+02 0.157E+02 -.762E+01 0.102E+03 -.174E+02 0.679E+01 -.495E+01 0.188E+01 0.856E+00 -.766E-05 -.176E-04 -.359E-05
-.391E+02 -.626E+02 0.763E+02 0.420E+02 0.690E+02 -.791E+02 -.302E+01 -.663E+01 0.286E+01 0.175E-04 -.264E-05 -.257E-04
0.147E+02 -.521E+01 -.857E+02 -.150E+02 0.417E+01 0.915E+02 0.772E+00 0.132E+01 -.533E+01 0.181E-04 -.148E-04 0.488E-04
0.287E+02 0.282E+02 -.116E+01 -.318E+02 -.327E+02 -.132E+01 0.270E+01 0.432E+01 0.225E+01 0.371E-04 -.357E-04 0.142E-04
0.401E+02 -.686E+02 -.951E+01 -.423E+02 0.726E+02 0.855E+01 0.259E+01 -.430E+01 0.116E+01 0.990E-05 0.200E-04 0.160E-04
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.879E+02 -.163E+02 0.177E+00 -.493E+01 0.213E+01 0.819E-07 -.482E-04 0.249E-04
0.318E+01 -.368E+02 -.737E+02 -.295E+01 0.373E+02 0.790E+02 -.224E+00 -.555E+00 -.532E+01 -.837E-06 -.219E-04 0.143E-04
0.611E+02 -.171E+02 -.122E+00 -.659E+02 0.148E+02 -.977E+00 0.474E+01 0.231E+01 0.110E+01 0.227E-04 -.109E-04 0.189E-04
-.366E+02 -.897E+02 0.871E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.628E+01 0.503E+01 0.443E-05 -.226E-04 -.305E-04
-.386E+02 -.909E+02 -.711E+02 0.389E+02 0.970E+02 0.769E+02 -.345E+00 -.607E+01 -.571E+01 -.580E-05 -.437E-04 0.344E-06
-.492E+02 0.155E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.730E+00 0.141E+00 0.297E+01 -.128E-04 -.267E-04 0.283E-04
-.739E+02 0.260E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.825E+00 -.170E+01 -.474E-04 -.275E-04 -.946E-06
0.354E+02 0.474E+02 0.144E+01 -.381E+02 -.487E+02 -.453E+00 0.264E+01 0.131E+01 -.979E+00 0.460E-04 0.200E-04 0.122E-04
0.469E+01 0.333E+01 0.548E+02 -.521E+01 -.162E+01 -.571E+02 0.552E+00 -.178E+01 0.245E+01 0.322E-04 -.126E-04 0.472E-04
0.310E+02 -.318E+00 -.323E+02 -.333E+02 0.240E+01 0.326E+02 0.234E+01 -.204E+01 -.244E+00 0.882E-04 -.359E-04 -.311E-05
0.158E+02 0.599E+02 -.262E+02 -.169E+02 -.628E+02 0.266E+02 0.109E+01 0.286E+01 -.424E+00 0.647E-04 0.495E-04 -.354E-04
-.310E+02 -.567E+02 -.569E+02 0.322E+02 0.632E+02 0.585E+02 -.130E+01 -.673E+01 -.169E+01 -.192E-04 -.983E-04 -.519E-04
-.775E+02 0.575E+02 -.459E+02 0.828E+02 -.614E+02 0.473E+02 -.555E+01 0.403E+01 -.149E+01 -.785E-04 0.531E-04 -.654E-04
-.721E+02 0.121E+02 0.655E+02 0.775E+02 -.105E+02 -.705E+02 -.523E+01 -.160E+01 0.482E+01 0.255E-04 0.456E-04 0.161E-04
-.366E+02 0.845E+02 -.331E+02 0.386E+02 -.901E+02 0.377E+02 -.197E+01 0.546E+01 -.442E+01 0.924E-05 0.292E-04 0.451E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.563E+02 -.320E+02 0.853E-13 0.853E-13 -.782E-13 -.325E+02 0.563E+02 0.320E+02 0.129E-02 -.220E-02 0.207E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63081 10.51629 5.03548 0.017648 -0.021326 -0.026317
8.19016 7.91255 4.30218 0.000925 -0.016629 0.007273
4.28375 9.09130 3.55415 0.002639 -0.002837 -0.009068
19.18733 12.80414 7.15181 0.480276 0.238426 0.095292
16.44313 11.69875 7.28177 -1.319772 0.121602 0.028797
17.67732 15.54310 7.15276 -0.000880 -0.033077 0.004263
8.24975 9.77559 4.40819 0.001119 0.031091 0.026012
5.23104 10.68530 3.81924 0.014238 -0.014941 0.023869
10.99383 10.75770 5.54798 -0.050337 0.186605 -0.099721
13.59203 9.41756 5.51256 0.784553 0.696433 0.189850
11.41747 8.42326 7.42595 0.042849 -0.243625 -0.156061
18.03917 11.53514 6.45912 0.694996 0.180967 -0.440133
19.10694 14.53311 6.48323 -0.024686 0.042508 -0.090618
18.89636 8.46638 6.38418 0.148804 0.126074 -0.034774
16.96052 6.43280 5.32726 -0.148132 0.258362 -0.015676
16.79390 7.36134 8.24212 0.115601 -0.054637 0.284769
8.62612 10.43684 2.94116 -0.013294 -0.001408 -0.035973
9.44903 10.18458 5.47103 -0.095180 -0.034294 0.006737
5.96597 11.20444 2.40638 -0.005894 0.019525 -0.021192
4.17026 11.90558 4.22403 -0.028335 0.018325 0.016371
17.90160 11.69105 4.80155 0.042648 0.180271 0.352685
18.58144 10.02911 6.79803 0.165501 -0.263726 0.006872
18.97589 14.31655 4.82380 0.028871 0.006073 0.042208
20.53201 15.36201 6.71718 0.042363 0.002352 -0.034116
12.02570 9.49894 6.17816 -0.697545 -0.237216 0.225812
10.54820 9.17350 8.69823 0.008750 -0.047296 0.044613
14.10228 11.09217 5.49104 0.869980 0.161846 -0.285782
17.54026 7.43126 6.65839 -0.082894 -0.158446 -0.195336
17.85536 7.73524 9.55047 0.263540 0.051446 0.087278
18.00292 5.18546 4.76302 -0.133727 0.059910 -0.017705
6.28298 9.94333 5.91174 -0.008511 -0.001371 0.011576
6.86683 11.53252 5.39731 0.003530 0.011262 0.002178
7.86113 10.84020 2.47895 0.012758 -0.008270 0.007876
8.03543 7.45253 5.28933 -0.005336 -0.007383 0.011487
9.14138 7.53111 3.90129 0.004271 -0.003016 -0.004003
7.38692 7.57043 3.63216 -0.005773 0.002764 -0.005743
3.48852 9.21537 2.80294 -0.000018 0.001316 0.002069
3.81760 8.73631 4.48705 0.000989 0.008038 -0.005296
4.95601 8.29519 3.19969 -0.007423 -0.003177 0.000959
5.40970 11.66427 1.75750 0.004652 -0.004152 0.008790
3.31817 11.66042 4.61539 0.010601 -0.008411 -0.002413
11.48334 11.15999 4.20239 -0.046545 -0.029887 -0.021468
10.95965 11.93556 6.46329 0.010912 -0.017279 0.019805
14.38982 8.44443 6.34033 -0.073444 0.106494 -0.135649
13.73509 9.11194 4.09763 -0.128299 -0.492793 -0.673155
10.48143 7.43586 6.80996 0.003387 0.012324 0.045694
12.60873 7.73339 8.00103 -0.022629 0.029095 0.003708
9.60469 9.50257 8.53124 -0.179638 0.056972 -0.021154
11.02797 9.77978 9.35341 0.064962 0.106176 0.133537
14.96460 11.35486 4.97081 -0.715468 -0.383326 -0.157935
14.26945 11.52782 6.39381 -0.513488 0.052539 0.271807
19.04983 12.83017 8.24757 0.018638 -0.018550 -0.056650
20.20267 12.42834 6.96805 0.302850 0.085825 0.017048
18.28844 12.53566 4.46613 -0.154705 -0.206911 0.101862
16.31653 11.45799 8.33482 0.462978 0.286508 0.508389
15.91445 10.86513 6.82371 -0.394446 -0.258741 -0.230763
15.88157 12.62700 7.02776 0.321029 -0.318563 0.199321
17.65359 16.55157 6.71194 0.010754 0.000089 -0.003664
17.73807 15.65328 8.24724 0.001729 0.004872 -0.007613
16.71430 15.06057 6.92549 0.014527 0.005279 0.000452
19.21557 15.06610 4.25561 -0.005541 -0.011649 0.001493
20.54316 16.06174 7.38595 0.001669 0.047890 0.034965
19.24569 8.37206 4.93095 -0.019388 -0.010814 0.038184
20.07563 8.06670 7.20518 -0.003738 -0.004634 0.000206
15.70061 5.80574 5.82025 0.024947 -0.020205 0.009959
16.70711 7.30166 4.13553 0.029139 -0.062722 0.077122
15.68841 8.34910 8.35699 -0.048825 0.044825 0.014330
16.28294 5.97184 8.42993 -0.006881 0.010414 -0.030030
18.05348 8.71136 9.78280 -0.065547 -0.230321 -0.066177
18.67207 7.15221 9.75588 -0.241269 0.154081 -0.074125
18.73915 5.41159 4.10511 0.136819 0.025204 -0.125673
18.28713 4.43734 5.38251 0.081148 -0.202153 0.118466
-----------------------------------------------------------------------------------
total drift: 0.050159 -0.046931 0.017409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8915805845 eV
energy without entropy= -382.9416725711 energy(sigma->0) = -382.90827791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.508 0.014 2.196
5 0.679 1.536 0.018 2.232
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.268 1.909
10 0.685 1.004 0.245 1.934
11 0.679 0.986 0.239 1.904
12 0.669 0.989 0.355 2.013
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.236 1.894
16 0.680 0.982 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.938 0.010 4.192
22 1.234 2.982 0.005 4.221
23 1.242 2.952 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.974 2.213 0.006 3.193
26 0.963 2.244 0.014 3.222
27 0.980 2.200 0.015 3.194
28 0.975 2.199 0.006 3.179
29 0.961 2.231 0.014 3.206
30 0.964 2.241 0.014 3.220
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.156 0.001 0.000 0.157
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.156 0.004 0.000 0.160
51 0.163 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.163 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.14 55.87 3.07 92.08
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 721.916
User time (sec): 641.823
System time (sec): 80.093
Elapsed time (sec): 725.138
Maximum memory used (kb): 1304684.
Average memory used (kb): N/A
Minor page faults: 374624
Major page faults: 0
Voluntary context switches: 12945