iterations/neb0_image07_iter32_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:50:55
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.271 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.141 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.641 0.481- 52 1.10 53 1.10 13 1.86 12 1.86
5 0.550 0.583 0.492- 57 1.09 56 1.10 55 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.272 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.366- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.451 0.473 0.361- 45 1.49 44 1.51 25 1.73 27 1.74
11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.577 0.436- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.562 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.157- 40 0.97 8 1.68
20 0.137 0.596 0.278- 41 0.97 8 1.67
21 0.598 0.585 0.327- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.64 12 1.64
23 0.635 0.715 0.325- 61 0.97 13 1.68
24 0.687 0.768 0.451- 62 0.97 13 1.66
25 0.398 0.474 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.577- 49 1.02 48 1.02 11 1.72
27 0.466 0.556 0.359- 51 1.02 50 1.04 10 1.74
28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.640- 70 1.02 69 1.02 16 1.72
30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.227 0.577 0.356- 1 1.10
33 0.260 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.210- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.50
44 0.477 0.425 0.417- 10 1.51
45 0.454 0.452 0.266- 10 1.49
46 0.347 0.371 0.451- 11 1.49
47 0.418 0.387 0.530- 11 1.49
48 0.318 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.495 0.566 0.323- 27 1.04
51 0.468 0.578 0.420- 27 1.02
52 0.638 0.641 0.553- 4 1.10
53 0.678 0.622 0.469- 4 1.10
54 0.611 0.626 0.302- 21 0.98
55 0.550 0.576 0.565- 5 1.10
56 0.533 0.540 0.461- 5 1.10
57 0.533 0.630 0.475- 5 1.09
58 0.591 0.827 0.451- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.559 0.753 0.466- 6 1.10
61 0.643 0.753 0.287- 23 0.97
62 0.687 0.803 0.496- 24 0.97
63 0.644 0.418 0.332- 14 1.50
64 0.672 0.403 0.484- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.559 0.365 0.279- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.654- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.221 0.362- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.218673520 0.526270450 0.331772940
0.270685000 0.395978470 0.283209710
0.140501820 0.455036480 0.233129410
0.644198850 0.640715390 0.480836280
0.550048650 0.583206440 0.492216960
0.591588860 0.776615430 0.480670990
0.272477030 0.489178130 0.289850710
0.172007670 0.534770500 0.250924310
0.363716820 0.538502540 0.365735790
0.450697150 0.472860490 0.360701210
0.378046260 0.420798210 0.491212470
0.604821740 0.576961470 0.436315230
0.639562170 0.726854440 0.435596060
0.632524160 0.422815790 0.429555930
0.567537850 0.321593170 0.359013160
0.562333180 0.367600490 0.554111030
0.285132340 0.521875050 0.191811170
0.312159010 0.510115240 0.361129720
0.196443120 0.560935540 0.156679020
0.136586300 0.595672340 0.278208640
0.598446260 0.584810560 0.326791820
0.622943710 0.500922980 0.457009440
0.634836560 0.715446970 0.325330870
0.686947020 0.768467620 0.451088710
0.397708370 0.474444710 0.406877310
0.349136550 0.458923500 0.576593970
0.466295150 0.556441410 0.358556440
0.586969680 0.370873210 0.447312190
0.597870040 0.386315380 0.640436260
0.602283390 0.258791960 0.321119920
0.207102380 0.497656860 0.390267970
0.226626240 0.577065490 0.355924870
0.259730480 0.542431960 0.161320460
0.265495240 0.372922400 0.348976110
0.302398050 0.376952890 0.256412520
0.243908020 0.379000140 0.238416620
0.113966190 0.461244220 0.183079830
0.124939840 0.437368110 0.295355340
0.162858840 0.415125500 0.209587490
0.177915830 0.583729540 0.113418370
0.108249360 0.583183570 0.304118550
0.380140850 0.558275160 0.275925020
0.363109710 0.597312500 0.427362050
0.477220720 0.424633680 0.417100340
0.454326320 0.451625580 0.265716770
0.346653880 0.371395450 0.450675370
0.417986100 0.387013440 0.529777560
0.317575470 0.475701150 0.565100560
0.365186630 0.489659150 0.620149450
0.495094800 0.566441920 0.322819960
0.468187640 0.578152180 0.420013610
0.637998570 0.641147180 0.553333700
0.678404570 0.622448220 0.468986130
0.611292870 0.625846070 0.301856190
0.549851530 0.575975610 0.565119420
0.532934520 0.540264300 0.461377790
0.532754950 0.629636120 0.475187540
0.590850990 0.827051030 0.451213630
0.593629100 0.782282570 0.553599190
0.559460760 0.752632790 0.465500500
0.642800320 0.752800290 0.287193380
0.687134170 0.803103270 0.496330420
0.643850870 0.418069450 0.332382810
0.671709370 0.402675140 0.484271100
0.525704420 0.289703640 0.391887970
0.559281760 0.364715290 0.279328130
0.525339020 0.416948800 0.561476190
0.545134840 0.298046040 0.565718720
0.604008490 0.434988110 0.656010130
0.624774480 0.357190070 0.654236670
0.626996840 0.270016780 0.277190270
0.611914570 0.221076940 0.362291740
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)
0.21867352 0.52627045 0.33177294
0.27068500 0.39597847 0.28320971
0.14050182 0.45503648 0.23312941
0.64419885 0.64071539 0.48083628
0.55004865 0.58320644 0.49221696
0.59158886 0.77661543 0.48067099
0.27247703 0.48917813 0.28985071
0.17200767 0.53477050 0.25092431
0.36371682 0.53850254 0.36573579
0.45069715 0.47286049 0.36070121
0.37804626 0.42079821 0.49121247
0.60482174 0.57696147 0.43631523
0.63956217 0.72685444 0.43559606
0.63252416 0.42281579 0.42955593
0.56753785 0.32159317 0.35901316
0.56233318 0.36760049 0.55411103
0.28513234 0.52187505 0.19181117
0.31215901 0.51011524 0.36112972
0.19644312 0.56093554 0.15667902
0.13658630 0.59567234 0.27820864
0.59844626 0.58481056 0.32679182
0.62294371 0.50092298 0.45700944
0.63483656 0.71544697 0.32533087
0.68694702 0.76846762 0.45108871
0.39770837 0.47444471 0.40687731
0.34913655 0.45892350 0.57659397
0.46629515 0.55644141 0.35855644
0.58696968 0.37087321 0.44731219
0.59787004 0.38631538 0.64043626
0.60228339 0.25879196 0.32111992
0.20710238 0.49765686 0.39026797
0.22662624 0.57706549 0.35592487
0.25973048 0.54243196 0.16132046
0.26549524 0.37292240 0.34897611
0.30239805 0.37695289 0.25641252
0.24390802 0.37900014 0.23841662
0.11396619 0.46124422 0.18307983
0.12493984 0.43736811 0.29535534
0.16285884 0.41512550 0.20958749
0.17791583 0.58372954 0.11341837
0.10824936 0.58318357 0.30411855
0.38014085 0.55827516 0.27592502
0.36310971 0.59731250 0.42736205
0.47722072 0.42463368 0.41710034
0.45432632 0.45162558 0.26571677
0.34665388 0.37139545 0.45067537
0.41798610 0.38701344 0.52977756
0.31757547 0.47570115 0.56510056
0.36518663 0.48965915 0.62014945
0.49509480 0.56644192 0.32281996
0.46818764 0.57815218 0.42001361
0.63799857 0.64114718 0.55333370
0.67840457 0.62244822 0.46898613
0.61129287 0.62584607 0.30185619
0.54985153 0.57597561 0.56511942
0.53293452 0.54026430 0.46137779
0.53275495 0.62963612 0.47518754
0.59085099 0.82705103 0.45121363
0.59362910 0.78228257 0.55359919
0.55946076 0.75263279 0.46550050
0.64280032 0.75280029 0.28719338
0.68713417 0.80310327 0.49633042
0.64385087 0.41806945 0.33238281
0.67170937 0.40267514 0.48427110
0.52570442 0.28970364 0.39188797
0.55928176 0.36471529 0.27932813
0.52533902 0.41694880 0.56147619
0.54513484 0.29804604 0.56571872
0.60400849 0.43498811 0.65601013
0.62477448 0.35719007 0.65423667
0.62699684 0.27001678 0.27719027
0.61191457 0.22107694 0.36229174
position of ions in cartesian coordinates (Angst):
6.56020560 10.52540900 4.97659410
8.12055000 7.91956940 4.24814565
4.21505460 9.10072960 3.49694115
19.32596550 12.81430780 7.21254420
16.50145950 11.66412880 7.38325440
17.74766580 15.53230860 7.21006485
8.17431090 9.78356260 4.34776065
5.16023010 10.69541000 3.76386465
10.91150460 10.77005080 5.48603685
13.52091450 9.45720980 5.41051815
11.34138780 8.41596420 7.36818705
18.14465220 11.53922940 6.54472845
19.18686510 14.53708880 6.53394090
18.97572480 8.45631580 6.44333895
17.02613550 6.43186340 5.38519740
16.86999540 7.35200980 8.31166545
8.55397020 10.43750100 2.87716755
9.36477030 10.20230480 5.41694580
5.89329360 11.21871080 2.35018530
4.09758900 11.91344680 4.17312960
17.95338780 11.69621120 4.90187730
18.68831130 10.01845960 6.85514160
19.04509680 14.30893940 4.87996305
20.60841060 15.36935240 6.76633065
11.93125110 9.48889420 6.10315965
10.47409650 9.17847000 8.64890955
13.98885450 11.12882820 5.37834660
17.60909040 7.41746420 6.70968285
17.93610120 7.72630760 9.60654390
18.06850170 5.17583920 4.81679880
6.21307140 9.95313720 5.85401955
6.79878720 11.54130980 5.33887305
7.79191440 10.84863920 2.41980690
7.96485720 7.45844800 5.23464165
9.07194150 7.53905780 3.84618780
7.31724060 7.58000280 3.57624930
3.41898570 9.22488440 2.74619745
3.74819520 8.74736220 4.43033010
4.88576520 8.30251000 3.14381235
5.33747490 11.67459080 1.70127555
3.24748080 11.66367140 4.56177825
11.40422550 11.16550320 4.13887530
10.89329130 11.94625000 6.41043075
14.31662160 8.49267360 6.25650510
13.62978960 9.03251160 3.98575155
10.39961640 7.42790900 6.76013055
12.53958300 7.74026880 7.94666340
9.52726410 9.51402300 8.47650840
10.95559890 9.79318300 9.30224175
14.85284400 11.32883840 4.84229940
14.04562920 11.56304360 6.30020415
19.13995710 12.82294360 8.30000550
20.35213710 12.44896440 7.03479195
18.33878610 12.51692140 4.52784285
16.49554590 11.51951220 8.47679130
15.98803560 10.80528600 6.92066685
15.98264850 12.59272240 7.12781310
17.72552970 16.54102060 6.76820445
17.80887300 15.64565140 8.30398785
16.78382280 15.05265580 6.98250750
19.28400960 15.05600580 4.30790070
20.61402510 16.06206540 7.44495630
19.31552610 8.36138900 4.98574215
20.15128110 8.05350280 7.26406650
15.77113260 5.79407280 5.87831955
16.77845280 7.29430580 4.18992195
15.76017060 8.33897600 8.42214285
16.35404520 5.96092080 8.48578080
18.12025470 8.69976220 9.84015195
18.74323440 7.14380140 9.81355005
18.80990520 5.40033560 4.15785405
18.35743710 4.42153880 5.43437610
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2383
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) : 0.1449657E+04 (-0.4423211E+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 = 15062.38514790
-Hartree energ DENC = -20579.13245113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22592430
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00110782
eigenvalues EBANDS = -1103.67092453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.65654090 eV
energy without entropy = 1449.65764873 energy(sigma->0) = 1449.65691018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1214006E+04 (-0.1138274E+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 = 15062.38514790
-Hartree energ DENC = -20579.13245113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22592430
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05520639
eigenvalues EBANDS = -2317.73287364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.65090601 eV
energy without entropy = 235.59569962 energy(sigma->0) = 235.63250388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6027841E+03 (-0.5993476E+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 = 15062.38514790
-Hartree energ DENC = -20579.13245113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22592430
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02106685
eigenvalues EBANDS = -2920.48279588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.13315578 eV
energy without entropy = -367.15422263 energy(sigma->0) = -367.14017807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6600293E+02 (-0.6575539E+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 = 15062.38514790
-Hartree energ DENC = -20579.13245113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22592430
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03858446
eigenvalues EBANDS = -2986.50324232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13608460 eV
energy without entropy = -433.17466906 energy(sigma->0) = -433.14894609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1412882E+01 (-0.1410478E+01)
number of electron 183.9999981 magnetization
augmentation part 8.2825321 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01
rms(prec ) = 0.44240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -20579.13245113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22592430
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03900207
eigenvalues EBANDS = -2987.91654193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54896660 eV
energy without entropy = -434.58796867 energy(sigma->0) = -434.56196729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575415E+02 (-0.1492358E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3768044 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21007.14306848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46065166
PAW double counting = 10132.47714072 -9986.98777988
entropy T*S EENTRO = 0.03859455
eigenvalues EBANDS = -2534.26720951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79481745 eV
energy without entropy = -388.83341200 energy(sigma->0) = -388.80768230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3419418E+01 (-0.1295744E+01)
number of electron 183.9999980 magnetization
augmentation part 6.0941891 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21148.78986509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55336205
PAW double counting = 15025.03699865 -14880.25483084
entropy T*S EENTRO = 0.01873614
eigenvalues EBANDS = -2396.56665406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37539966 eV
energy without entropy = -385.39413579 energy(sigma->0) = -385.38164503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475914E+01 (-0.1816754E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1845131 magnetization
Broyden mixing:
rms(total) = 0.43206E+00 rms(broyden)= 0.43199E+00
rms(prec ) = 0.45197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.2513 1.0677 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21223.53355660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56874241
PAW double counting = 17275.95636658 -17131.39419997
entropy T*S EENTRO = 0.05122038
eigenvalues EBANDS = -2324.17491151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89948522 eV
energy without entropy = -383.95070560 energy(sigma->0) = -383.91655868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5182661E+00 (-0.1679721E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1628935 magnetization
Broyden mixing:
rms(total) = 0.11637E+00 rms(broyden)= 0.11618E+00
rms(prec ) = 0.13662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.3328 1.0695 1.0695 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21305.85002940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58869662
PAW double counting = 18925.26272339 -18780.99134688
entropy T*S EENTRO = 0.03096344
eigenvalues EBANDS = -2245.04907980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38121913 eV
energy without entropy = -383.41218257 energy(sigma->0) = -383.39154028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7720790E-01 (-0.1742736E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1522488 magnetization
Broyden mixing:
rms(total) = 0.93250E-01 rms(broyden)= 0.93187E-01
rms(prec ) = 0.10958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.3012 1.1479 0.9185 0.8195 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21326.35238355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21817632
PAW double counting = 19054.51514903 -18910.23448134
entropy T*S EENTRO = 0.04082203
eigenvalues EBANDS = -2225.11814720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30401123 eV
energy without entropy = -383.34483325 energy(sigma->0) = -383.31761857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3226988E-01 (-0.9208782E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1471016 magnetization
Broyden mixing:
rms(total) = 0.83322E-01 rms(broyden)= 0.83216E-01
rms(prec ) = 0.10097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
2.2510 1.3275 1.0883 1.0883 0.9089 0.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21336.01651591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36537883
PAW double counting = 19043.06778509 -18898.74643019
entropy T*S EENTRO = 0.05583807
eigenvalues EBANDS = -2215.62465075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27174135 eV
energy without entropy = -383.32757942 energy(sigma->0) = -383.29035404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.6128935E-02 (-0.2860106E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1469079 magnetization
Broyden mixing:
rms(total) = 0.11190E+00 rms(broyden)= 0.11161E+00
rms(prec ) = 0.12696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.0057 2.0057 1.0683 1.0683 0.6721 0.6721 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21348.38908502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55738124
PAW double counting = 19029.53087805 -18885.16316419
entropy T*S EENTRO = 0.05169470
eigenvalues EBANDS = -2203.48017069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26561241 eV
energy without entropy = -383.31730712 energy(sigma->0) = -383.28284398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3360343E-01 (-0.8807275E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1486110 magnetization
Broyden mixing:
rms(total) = 0.40048E-01 rms(broyden)= 0.39736E-01
rms(prec ) = 0.53430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.3092 2.3092 1.1024 1.1024 0.8174 0.5524 0.5232 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21359.19415392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73886357
PAW double counting = 19022.47863739 -18878.08388002
entropy T*S EENTRO = 0.05263487
eigenvalues EBANDS = -2192.85096437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23200898 eV
energy without entropy = -383.28464385 energy(sigma->0) = -383.24955394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5454314E-02 (-0.6123645E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1429547 magnetization
Broyden mixing:
rms(total) = 0.55551E-01 rms(broyden)= 0.55458E-01
rms(prec ) = 0.66388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.5967 2.5967 1.1312 1.1312 0.9589 0.7407 0.7407 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21374.80575163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99901572
PAW double counting = 19017.88598104 -18873.46103051
entropy T*S EENTRO = 0.05022926
eigenvalues EBANDS = -2177.52185205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22655467 eV
energy without entropy = -383.27678393 energy(sigma->0) = -383.24329776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2187101E-02 (-0.1181035E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1415114 magnetization
Broyden mixing:
rms(total) = 0.57387E-01 rms(broyden)= 0.57362E-01
rms(prec ) = 0.65645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.7168 2.7168 1.1234 1.1234 0.9690 0.8187 0.8187 0.4526 0.4306 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21387.13361078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16525943
PAW double counting = 19001.16440969 -18856.71712266
entropy T*S EENTRO = 0.05249293
eigenvalues EBANDS = -2165.38264967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22436757 eV
energy without entropy = -383.27686049 energy(sigma->0) = -383.24186521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3153624E-03 (-0.3935997E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1413739 magnetization
Broyden mixing:
rms(total) = 0.22641E-01 rms(broyden)= 0.22377E-01
rms(prec ) = 0.28512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.0142 2.5733 1.1531 1.1531 1.0036 0.8139 0.8139 0.6414 0.6414 0.4352
0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21393.70649772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24305558
PAW double counting = 18992.06337587 -18847.60962712
entropy T*S EENTRO = 0.05183751
eigenvalues EBANDS = -2158.89304983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22405220 eV
energy without entropy = -383.27588971 energy(sigma->0) = -383.24133137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7090446E-02 (-0.1010169E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1412425 magnetization
Broyden mixing:
rms(total) = 0.20671E-01 rms(broyden)= 0.20622E-01
rms(prec ) = 0.26057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.6986 2.5082 1.6128 1.1577 1.1577 0.9065 0.9065 0.7504 0.6707 0.6707
0.4314 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21399.34717756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28850581
PAW double counting = 18984.57824331 -18840.11876451
entropy T*S EENTRO = 0.05030925
eigenvalues EBANDS = -2153.30911245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23114265 eV
energy without entropy = -383.28145190 energy(sigma->0) = -383.24791240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1202644E-01 (-0.6200074E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1411382 magnetization
Broyden mixing:
rms(total) = 0.10075E-01 rms(broyden)= 0.10039E-01
rms(prec ) = 0.12566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
4.2039 2.5155 2.0133 1.1518 1.1518 0.9534 0.8767 0.8767 0.6442 0.6442
0.6097 0.4323 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21410.50298007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37047496
PAW double counting = 18965.91995418 -18821.45294550
entropy T*S EENTRO = 0.05138989
eigenvalues EBANDS = -2142.25591604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24316909 eV
energy without entropy = -383.29455898 energy(sigma->0) = -383.26029905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5494827E-02 (-0.1857547E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1411731 magnetization
Broyden mixing:
rms(total) = 0.87697E-02 rms(broyden)= 0.87575E-02
rms(prec ) = 0.10459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
4.8681 2.3606 2.3606 0.9454 0.9454 1.1187 1.1187 1.0553 0.6796 0.6796
0.6861 0.6861 0.4337 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21414.08848824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39118407
PAW double counting = 18960.85854219 -18816.39101972
entropy T*S EENTRO = 0.05134532
eigenvalues EBANDS = -2138.69708103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24866391 eV
energy without entropy = -383.30000923 energy(sigma->0) = -383.26577902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6716130E-02 (-0.8356625E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1409078 magnetization
Broyden mixing:
rms(total) = 0.11850E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.13411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
5.3540 2.5478 2.5478 1.3000 1.3000 1.1512 0.8620 0.8620 0.9332 0.9332
0.6587 0.6587 0.6692 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21416.90415256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40037338
PAW double counting = 18963.12710019 -18818.65954032
entropy T*S EENTRO = 0.05178986
eigenvalues EBANDS = -2135.89780409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25538004 eV
energy without entropy = -383.30716990 energy(sigma->0) = -383.27264333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8549879E-02 (-0.9119043E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1405441 magnetization
Broyden mixing:
rms(total) = 0.36060E-02 rms(broyden)= 0.35677E-02
rms(prec ) = 0.43643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
6.3104 2.8544 2.4525 1.7368 1.1448 1.1448 0.9188 0.9188 0.9552 0.8916
0.8916 0.6663 0.6663 0.6694 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21418.94303571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39439872
PAW double counting = 18970.11446833 -18825.64734014
entropy T*S EENTRO = 0.05116968
eigenvalues EBANDS = -2133.86044429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26392992 eV
energy without entropy = -383.31509960 energy(sigma->0) = -383.28098648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4128666E-02 (-0.3309933E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1404017 magnetization
Broyden mixing:
rms(total) = 0.29426E-02 rms(broyden)= 0.29337E-02
rms(prec ) = 0.34376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
6.5960 3.0733 2.3833 1.4476 1.2374 1.2374 1.0601 1.0601 0.9515 0.9515
0.6656 0.6656 0.7522 0.7522 0.6757 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.00022622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39149986
PAW double counting = 18970.21815589 -18825.75022227
entropy T*S EENTRO = 0.05122236
eigenvalues EBANDS = -2132.80534170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26805859 eV
energy without entropy = -383.31928095 energy(sigma->0) = -383.28513271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1680114E-02 (-0.1383135E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1405593 magnetization
Broyden mixing:
rms(total) = 0.31168E-02 rms(broyden)= 0.31095E-02
rms(prec ) = 0.35933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
6.9103 3.3375 2.4079 1.4850 1.3726 1.3726 1.1464 1.1464 0.8851 0.8851
0.9332 0.9332 0.6680 0.6680 0.7408 0.6765 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.27062030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38887322
PAW double counting = 18969.70519370 -18825.23716394
entropy T*S EENTRO = 0.05146854
eigenvalues EBANDS = -2132.53434342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26973870 eV
energy without entropy = -383.32120724 energy(sigma->0) = -383.28689488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2289818E-02 (-0.1726513E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1404702 magnetization
Broyden mixing:
rms(total) = 0.17793E-02 rms(broyden)= 0.17686E-02
rms(prec ) = 0.21137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
7.6467 3.9066 2.3976 2.3976 1.3899 1.3899 1.2008 1.2008 0.9256 0.9256
0.9581 0.8219 0.8219 0.6690 0.6690 0.7130 0.7130 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.52830332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38551353
PAW double counting = 18971.47627457 -18827.00826222
entropy T*S EENTRO = 0.05124620
eigenvalues EBANDS = -2132.27535078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27202852 eV
energy without entropy = -383.32327472 energy(sigma->0) = -383.28911059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2069850E-02 (-0.1338867E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1405086 magnetization
Broyden mixing:
rms(total) = 0.14942E-02 rms(broyden)= 0.14938E-02
rms(prec ) = 0.16719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
7.9478 4.3245 2.5267 2.5267 1.3389 1.3389 1.2066 1.1153 1.1153 0.9118
0.9118 0.9009 0.9009 0.6685 0.6685 0.7752 0.7752 0.6948 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.70773962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38127781
PAW double counting = 18972.44384464 -18827.97527912
entropy T*S EENTRO = 0.05127699
eigenvalues EBANDS = -2132.09433256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27409837 eV
energy without entropy = -383.32537536 energy(sigma->0) = -383.29119070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5087815E-03 (-0.2443902E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1404662 magnetization
Broyden mixing:
rms(total) = 0.61080E-03 rms(broyden)= 0.60696E-03
rms(prec ) = 0.70940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
8.0937 4.5727 2.6020 2.6020 1.5179 1.5179 1.2296 1.2296 1.0648 0.9005
0.9005 0.9490 0.9490 0.6691 0.6691 0.8289 0.8289 0.4328 0.4328 0.7278
0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.74954724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38089404
PAW double counting = 18972.69610345 -18828.22766549
entropy T*S EENTRO = 0.05133878
eigenvalues EBANDS = -2132.05258419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27460715 eV
energy without entropy = -383.32594593 energy(sigma->0) = -383.29172008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3188323E-03 (-0.1092596E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1404388 magnetization
Broyden mixing:
rms(total) = 0.64845E-03 rms(broyden)= 0.64675E-03
rms(prec ) = 0.75846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
8.1818 5.0551 2.6579 2.6579 1.5474 1.5474 1.3468 1.3468 1.3473 0.9098
0.9098 0.9842 0.9842 0.8815 0.8815 0.6688 0.6688 0.4328 0.4328 0.7704
0.7704 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.76447930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38041204
PAW double counting = 18972.37228218 -18827.90394542
entropy T*S EENTRO = 0.05136247
eigenvalues EBANDS = -2132.03741145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27492598 eV
energy without entropy = -383.32628845 energy(sigma->0) = -383.29204681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2093291E-03 (-0.7349419E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1404176 magnetization
Broyden mixing:
rms(total) = 0.29299E-03 rms(broyden)= 0.29164E-03
rms(prec ) = 0.34428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.3869 5.3561 2.8504 2.6461 1.9372 1.5444 1.5444 1.4309 1.1190 0.9151
0.9151 1.0268 1.0268 0.6688 0.6688 0.4328 0.4328 0.8708 0.8708 0.8825
0.8825 0.7449 0.7170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.78895057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38046519
PAW double counting = 18972.09603785 -18827.62785580
entropy T*S EENTRO = 0.05131482
eigenvalues EBANDS = -2132.01300030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27513531 eV
energy without entropy = -383.32645013 energy(sigma->0) = -383.29224025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1036348E-03 (-0.3876076E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1404235 magnetization
Broyden mixing:
rms(total) = 0.17706E-03 rms(broyden)= 0.17601E-03
rms(prec ) = 0.20973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
8.5495 5.7264 3.1361 2.5443 2.3128 1.5081 1.5081 1.4950 1.1237 1.1237
0.9180 0.9180 0.4328 0.4328 0.6688 0.6688 1.0997 0.8803 0.8803 0.9419
0.9419 0.7128 0.7565 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.80417873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38039392
PAW double counting = 18971.74002212 -18827.27185744
entropy T*S EENTRO = 0.05131616
eigenvalues EBANDS = -2131.99778847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27523895 eV
energy without entropy = -383.32655511 energy(sigma->0) = -383.29234433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5372332E-04 (-0.2014907E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1404308 magnetization
Broyden mixing:
rms(total) = 0.15185E-03 rms(broyden)= 0.15176E-03
rms(prec ) = 0.17519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
8.6054 6.0245 3.4446 2.4742 2.4742 1.5233 1.5233 1.3507 1.2475 1.2475
1.1297 1.1297 0.9187 0.9187 0.6688 0.6688 0.4328 0.4328 0.8777 0.8777
0.9155 0.9155 0.7498 0.7498 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.81447992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38038238
PAW double counting = 18971.64034734 -18827.17220531
entropy T*S EENTRO = 0.05131087
eigenvalues EBANDS = -2131.98750154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27529267 eV
energy without entropy = -383.32660355 energy(sigma->0) = -383.29239630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2559322E-04 (-0.1053918E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1404341 magnetization
Broyden mixing:
rms(total) = 0.11736E-03 rms(broyden)= 0.11728E-03
rms(prec ) = 0.13190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
8.7209 6.2388 3.8572 2.5916 2.5916 2.0738 1.5733 1.5733 1.2857 1.2857
1.1772 1.1772 0.9152 0.9152 0.4328 0.4328 0.6688 0.6688 0.8756 0.8756
0.9646 0.9646 0.8204 0.7153 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.82059810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38041538
PAW double counting = 18971.65709645 -18827.18895678
entropy T*S EENTRO = 0.05131507
eigenvalues EBANDS = -2131.98144378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27531826 eV
energy without entropy = -383.32663333 energy(sigma->0) = -383.29242329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2542158E-04 (-0.1060246E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1404282 magnetization
Broyden mixing:
rms(total) = 0.73698E-04 rms(broyden)= 0.73526E-04
rms(prec ) = 0.79499E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
8.8194 6.5977 4.3455 2.7318 2.5335 2.0259 1.4267 1.4267 1.4351 1.4351
1.2299 1.2299 0.9162 0.9162 0.6688 0.6688 0.4328 0.4328 0.8807 0.8807
0.9654 0.9654 0.8136 0.8136 0.7153 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.83130891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38050742
PAW double counting = 18971.71686757 -18827.24871560
entropy T*S EENTRO = 0.05131807
eigenvalues EBANDS = -2131.97086574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27534369 eV
energy without entropy = -383.32666175 energy(sigma->0) = -383.29244971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4548503E-05 (-0.3839353E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1404282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.38514790
-Hartree energ DENC = -21420.83307535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38047442
PAW double counting = 18971.65558534 -18827.18740856
entropy T*S EENTRO = 0.05131770
eigenvalues EBANDS = -2131.96909528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27534823 eV
energy without entropy = -383.32666594 energy(sigma->0) = -383.29245414
--------------------------------------------------------------------------------------------------------
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 -57.5521 2 -57.4004 3 -57.9478 4 -57.6553 5 -57.5378
6 -58.0621 7 -93.0279 8 -93.4930 9 -92.9809 10 -92.7315
11 -92.7741 12 -93.1515 13 -93.6080 14 -93.1422 15 -92.8095
16 -92.7921 17 -79.3397 18 -79.6450 19 -80.4044 20 -80.2206
21 -79.5729 22 -79.8397 23 -80.5226 24 -80.3143 25 -71.9407
26 -72.2359 27 -72.1616 28 -71.9514 29 -72.1764 30 -72.3182
31 -41.6785 32 -41.5808 33 -43.3983 34 -41.1977 35 -41.1523
36 -41.2558 37 -41.7420 38 -41.7786 39 -41.7123 40 -44.7500
41 -44.6844 42 -39.6554 43 -39.7017 44 -39.6577 45 -39.7660
46 -39.6837 47 -39.7908 48 -42.9058 49 -42.9393 50 -42.6344
51 -42.8558 52 -41.8301 53 -41.7153 54 -43.5978 55 -41.4139
56 -41.3870 57 -41.5626 58 -41.8472 59 -41.8714 60 -41.8165
61 -44.8372 62 -44.7501 63 -39.8843 64 -39.8449 65 -39.8202
66 -39.7825 67 -39.7514 68 -39.7845 69 -42.9226 70 -42.9378
71 -43.0292 72 -43.0503
E-fermi : -5.1927 XC(G=0): -1.0227 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0876 2.00000
2 -24.9869 2.00000
3 -24.5440 2.00000
4 -24.4341 2.00000
5 -24.1999 2.00000
6 -24.0225 2.00000
7 -23.6837 2.00000
8 -23.4920 2.00000
9 -20.5246 2.00000
10 -20.5193 2.00000
11 -20.3393 2.00000
12 -20.3089 2.00000
13 -19.5551 2.00000
14 -19.4776 2.00000
15 -17.3494 2.00000
16 -17.2068 2.00000
17 -16.8841 2.00000
18 -16.6763 2.00000
19 -16.4439 2.00000
20 -16.2530 2.00000
21 -13.7386 2.00000
22 -13.5669 2.00000
23 -13.4019 2.00000
24 -13.1752 2.00000
25 -12.7764 2.00000
26 -12.7613 2.00000
27 -12.5790 2.00000
28 -12.4866 2.00000
29 -12.2827 2.00000
30 -12.0582 2.00000
31 -11.7360 2.00000
32 -11.5499 2.00000
33 -11.4328 2.00000
34 -11.3465 2.00000
35 -11.3271 2.00000
36 -11.1715 2.00000
37 -10.5636 2.00000
38 -10.5015 2.00000
39 -10.3096 2.00000
40 -10.1562 2.00000
41 -10.0598 2.00000
42 -9.9048 2.00000
43 -9.8914 2.00000
44 -9.7596 2.00000
45 -9.6999 2.00000
46 -9.6524 2.00000
47 -9.5477 2.00000
48 -9.5327 2.00000
49 -9.4519 2.00000
50 -9.3913 2.00000
51 -9.2880 2.00000
52 -9.2311 2.00000
53 -9.1259 2.00000
54 -9.0615 2.00000
55 -9.0508 2.00000
56 -8.8862 2.00000
57 -8.8488 2.00000
58 -8.6733 2.00000
59 -8.6398 2.00000
60 -8.6042 2.00000
61 -8.4991 2.00000
62 -8.3944 2.00000
63 -8.1966 2.00000
64 -8.1571 2.00000
65 -8.1505 2.00000
66 -8.0344 2.00000
67 -7.9163 2.00000
68 -7.8903 2.00000
69 -7.8635 2.00000
70 -7.7635 2.00000
71 -7.5314 2.00000
72 -7.4528 2.00000
73 -7.4440 2.00000
74 -7.3319 2.00000
75 -7.1974 2.00000
76 -7.1184 2.00000
77 -7.0570 2.00000
78 -7.0027 2.00000
79 -6.8933 2.00000
80 -6.8122 2.00000
81 -6.8055 2.00000
82 -6.6818 2.00000
83 -6.6728 2.00000
84 -6.5108 2.00000
85 -6.1082 2.00000
86 -6.0524 2.00000
87 -5.8989 2.00001
88 -5.8234 2.00008
89 -5.4289 2.07028
90 -5.3984 2.05563
91 -5.3564 1.98927
92 -5.3233 1.88472
93 -0.8400 -0.00000
94 -0.7433 -0.00000
95 -0.3973 -0.00000
96 -0.2871 -0.00000
97 -0.1951 -0.00000
98 -0.1120 -0.00000
99 -0.0241 -0.00000
100 0.0035 -0.00000
101 0.1635 0.00000
102 0.2482 0.00000
103 0.2606 0.00000
104 0.3434 0.00000
105 0.3903 0.00000
106 0.4119 0.00000
107 0.5203 0.00000
108 0.5579 0.00000
109 0.5676 0.00000
110 0.6226 0.00000
111 0.6557 0.00000
112 0.6794 0.00000
113 0.6992 0.00000
114 0.7156 0.00000
115 0.7671 0.00000
116 0.7968 0.00000
117 0.8135 0.00000
118 0.8305 0.00000
119 0.8533 0.00000
120 0.8806 0.00000
121 0.9119 0.00000
122 0.9278 0.00000
123 0.9709 0.00000
124 1.0578 0.00000
125 1.0746 0.00000
126 1.0878 0.00000
127 1.1147 0.00000
128 1.1488 0.00000
129 1.1548 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 17.996 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 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 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -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 -18.633
total augmentation occupancy for first ion, spin component: 1
7.261 -3.078 0.099 0.200 -0.036 0.015 0.031 -0.006
-3.078 1.332 -0.075 -0.158 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4823.80806 4484.27632 5754.28809 677.37159 -473.03355 1239.09276
Hartree 6789.23891 6611.53003 8020.06779 593.40990 -406.40642 1203.35156
E(xc) -723.87623 -724.27624 -724.06794 0.20121 -0.30816 -0.08390
Local -13601.88257-13085.47249-15744.73610 -1266.66980 859.23997 -2446.60970
n-local -65.18726 -61.80928 -63.81292 -0.67605 0.56020 -1.95036
augment 10.83428 10.15729 10.00545 -0.29372 1.37909 0.01528
Kinetic 2746.65179 2742.12247 2723.44583 -2.19456 18.77681 7.79641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6502801 -10.7091582 -12.0470619 1.1485777 0.2079352 1.6120584
in kB -1.3619006 -1.9064412 -2.1446144 0.2044695 0.0370166 0.2869782
external PRESSURE = -1.8043187 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.311E+02 -.106E+03 -.102E+03 0.298E+02 0.103E+03 -.117E+01 0.135E+01 0.326E+01 -.344E-04 -.461E-04 -.183E-04
0.621E+02 0.184E+03 0.278E+02 -.617E+02 -.181E+03 -.275E+02 -.340E+00 -.302E+01 -.306E+00 -.242E-04 -.180E-04 -.335E-04
0.158E+03 0.112E+03 0.252E+02 -.156E+03 -.109E+03 -.250E+02 -.168E+01 -.260E+01 -.242E+00 0.296E-04 0.343E-04 0.126E-04
-.146E+03 -.324E+02 -.102E+03 0.143E+03 0.328E+02 0.991E+02 0.217E+01 -.511E+00 0.265E+01 0.951E-05 -.317E-04 -.526E-04
0.608E+02 -.711E+02 -.114E+03 -.579E+02 0.711E+02 0.114E+03 -.288E+01 -.401E+00 0.588E+00 0.179E-03 -.413E-04 0.607E-05
0.510E+02 -.153E+03 -.626E+02 -.488E+02 0.151E+03 0.614E+02 -.209E+01 0.167E+01 0.120E+01 0.719E-04 -.983E-04 0.390E-04
0.892E+02 0.559E+02 -.139E-01 -.914E+02 -.576E+02 -.141E+01 0.217E+01 0.176E+01 0.146E+01 -.108E-03 -.481E-04 -.420E-04
0.121E+03 0.230E+02 -.209E+02 -.121E+03 -.259E+02 0.226E+02 0.117E+00 0.287E+01 -.175E+01 -.258E-05 -.839E-04 0.449E-05
-.118E+02 -.160E+03 0.235E+02 0.132E+02 0.162E+03 -.251E+02 -.146E+01 -.212E+01 0.155E+01 -.102E-03 0.706E-04 -.395E-04
-.438E+02 0.104E+03 0.800E+02 0.450E+02 -.104E+03 -.803E+02 -.111E+01 -.167E+00 0.500E+00 0.159E-03 -.246E-03 -.582E-04
0.232E+02 0.164E+03 -.816E+02 -.234E+02 -.166E+03 0.828E+02 0.236E+00 0.211E+01 -.132E+01 0.129E-04 -.170E-03 0.110E-05
-.580E+02 -.537E+02 -.458E+02 0.560E+02 0.570E+02 0.473E+02 0.199E+01 -.327E+01 -.166E+01 0.140E-03 -.139E-03 -.931E-04
-.436E+02 -.934E+02 -.538E+02 0.421E+02 0.929E+02 0.565E+02 0.156E+01 0.435E+00 -.265E+01 -.270E-04 -.735E-04 -.331E-05
-.215E+03 0.106E+03 0.517E+02 0.217E+03 -.108E+03 -.532E+02 -.214E+01 0.207E+01 0.138E+01 0.467E-04 -.195E-03 -.171E-03
0.462E+02 0.107E+03 0.916E+02 -.481E+02 -.107E+03 -.932E+02 0.177E+01 0.389E+00 0.144E+01 0.491E-03 -.558E-03 -.218E-03
0.652E+02 0.117E+03 -.104E+03 -.667E+02 -.117E+03 0.106E+03 0.153E+01 0.317E-02 -.218E+01 0.922E-05 -.134E-03 -.353E-03
-.777E+02 -.627E+02 0.264E+03 0.114E+03 0.595E+02 -.275E+03 -.360E+02 0.317E+01 0.106E+02 -.100E-03 -.933E-04 0.258E-04
0.881E+02 -.583E+02 -.106E+03 -.952E+02 0.558E+02 0.124E+03 0.701E+01 0.250E+01 -.178E+02 -.181E-03 -.334E-04 -.160E-03
0.705E+02 -.113E+03 0.243E+03 -.365E+02 0.104E+03 -.241E+03 -.339E+02 0.843E+01 -.185E+01 0.155E-04 -.143E-03 0.334E-04
0.240E+03 -.228E+03 -.525E+02 -.224E+03 0.261E+03 0.440E+02 -.159E+02 -.333E+02 0.842E+01 0.668E-05 -.127E-03 0.892E-04
-.327E+02 0.131E+02 0.294E+03 0.151E+02 -.413E+02 -.310E+03 0.177E+02 0.281E+02 0.165E+02 0.197E-03 -.182E-03 -.450E-04
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-.887E+02 -.121E+03 0.254E+03 0.778E+02 0.881E+02 -.260E+03 0.109E+02 0.330E+02 0.553E+01 0.545E-04 -.189E-03 -.187E-04
-.314E+03 -.177E+03 -.250E+02 0.340E+03 0.164E+03 0.152E+01 -.266E+02 0.136E+02 0.235E+02 -.967E-04 -.191E-03 0.293E-05
0.831E+01 0.593E+02 -.147E+02 -.879E+01 -.609E+02 0.158E+02 0.293E+00 0.153E+01 -.115E+01 -.117E-03 -.152E-03 -.249E-04
0.103E+03 0.420E+02 -.207E+03 -.102E+03 -.573E+02 0.211E+03 -.991E+00 0.154E+02 -.354E+01 -.449E-04 -.324E-04 0.481E-04
0.263E+02 -.136E+03 0.934E+02 -.425E+02 0.139E+03 -.104E+03 0.168E+02 -.323E+01 0.101E+02 0.408E-03 -.436E-04 0.612E-04
-.507E+02 0.134E+03 0.124E+01 0.495E+02 -.135E+03 -.745E+00 0.122E+01 0.688E+00 -.358E+00 0.146E-03 -.391E-03 -.473E-03
-.776E+02 0.825E+02 -.214E+03 0.647E+02 -.877E+02 0.219E+03 0.129E+02 0.526E+01 -.536E+01 0.172E-03 -.580E-04 -.393E-03
-.766E+02 0.186E+03 0.103E+03 0.625E+02 -.188E+03 -.109E+03 0.141E+02 0.134E+01 0.618E+01 -.137E-03 0.109E-04 -.820E-04
0.451E+02 0.278E+02 -.720E+02 -.467E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.422E+01 -.160E-04 0.736E-06 0.113E-05
0.103E+02 -.739E+02 -.428E+02 -.911E+01 0.787E+02 0.445E+02 -.115E+01 -.485E+01 -.178E+01 -.165E-04 -.149E-04 0.361E-05
0.465E+02 -.471E+02 0.776E+02 -.527E+02 0.506E+02 -.815E+02 0.614E+01 -.344E+01 0.393E+01 -.182E-04 -.889E-05 -.672E-05
0.278E+02 0.635E+02 -.495E+02 -.285E+02 -.658E+02 0.543E+02 0.722E+00 0.230E+01 -.482E+01 -.575E-05 -.173E-04 -.291E-05
-.349E+02 0.603E+02 0.340E+02 0.395E+02 -.622E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.193E-05 -.248E-04 -.959E-05
0.505E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.170E+01 0.327E+01 -.314E-05 -.942E-05 -.904E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.366E+01 0.112E-04 0.229E-05 0.682E-05
0.576E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.391E-05 0.138E-04 0.373E-06
0.395E+01 0.678E+02 0.277E+02 -.710E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.576E-05 0.177E-04 0.258E-05
0.655E+02 -.599E+02 0.936E+02 -.702E+02 0.639E+02 -.994E+02 0.462E+01 -.399E+01 0.571E+01 0.247E-05 -.193E-04 -.328E-05
0.114E+03 0.632E+00 -.450E+02 -.122E+03 -.256E+01 0.484E+02 0.740E+01 0.190E+01 -.337E+01 -.406E-04 -.239E-04 0.376E-04
-.838E+01 -.346E+02 0.500E+02 0.937E+01 0.355E+02 -.529E+02 -.107E+01 -.878E+00 0.287E+01 -.225E-04 0.160E-04 -.354E-04
0.106E+02 -.630E+02 -.283E+02 -.106E+02 0.654E+02 0.301E+02 0.357E-01 -.242E+01 -.188E+01 -.197E-04 0.334E-04 0.912E-05
-.899E+01 0.381E+02 -.978E+01 0.105E+02 -.399E+02 0.113E+02 -.155E+01 0.190E+01 -.167E+01 0.890E-04 -.840E-04 0.915E-05
-.448E+01 0.257E+02 0.575E+02 0.461E+01 -.267E+02 -.605E+02 -.241E+00 0.865E+00 0.296E+01 0.403E-04 -.608E-04 -.511E-04
0.278E+02 0.604E+02 -.230E+01 -.297E+02 -.624E+02 0.112E+01 0.192E+01 0.204E+01 0.126E+01 -.469E-05 -.542E-04 -.193E-04
-.146E+02 0.440E+02 -.331E+02 0.170E+02 -.454E+02 0.343E+02 -.249E+01 0.143E+01 -.121E+01 0.333E-04 -.498E-04 -.118E-05
0.870E+02 -.194E+02 -.264E+02 -.937E+02 0.217E+02 0.252E+02 0.669E+01 -.227E+01 0.117E+01 -.427E-04 0.804E-05 0.138E-04
-.176E+02 -.436E+02 -.792E+02 0.210E+02 0.478E+02 0.838E+02 -.338E+01 -.425E+01 -.468E+01 0.846E-05 0.240E-04 0.384E-04
-.445E+02 -.312E+02 0.617E+02 0.496E+02 0.327E+02 -.651E+02 -.560E+01 -.136E+01 0.362E+01 0.110E-03 0.175E-04 -.572E-04
0.940E+01 -.573E+02 -.608E+02 -.903E+01 0.606E+02 0.671E+02 -.285E+00 -.310E+01 -.641E+01 0.436E-04 0.472E-04 0.720E-04
-.209E+02 -.110E+02 -.860E+02 0.202E+02 0.111E+02 0.913E+02 0.876E+00 -.295E-02 -.520E+01 0.365E-05 0.699E-06 -.282E-05
-.961E+02 0.155E+02 -.745E+01 0.101E+03 -.172E+02 0.671E+01 -.493E+01 0.179E+01 0.827E+00 -.993E-05 -.150E-04 -.153E-04
-.383E+02 -.617E+02 0.790E+02 0.413E+02 0.683E+02 -.822E+02 -.309E+01 -.666E+01 0.326E+01 0.827E-05 -.503E-04 -.769E-06
0.104E+02 -.858E+01 -.849E+02 -.104E+02 0.790E+01 0.900E+02 0.937E-01 0.727E+00 -.529E+01 0.250E-04 -.390E-05 0.250E-04
0.320E+02 0.287E+02 0.688E-03 -.349E+02 -.328E+02 -.201E+01 0.249E+01 0.423E+01 0.224E+01 0.669E-04 -.356E-04 0.851E-05
0.409E+02 -.666E+02 -.893E+01 -.436E+02 0.713E+02 0.767E+01 0.258E+01 -.462E+01 0.126E+01 0.322E-04 0.193E-04 0.115E-04
0.106E+02 -.826E+02 0.141E+02 -.107E+02 0.875E+02 -.162E+02 0.168E+00 -.492E+01 0.213E+01 0.110E-04 -.494E-04 0.220E-04
0.349E+01 -.365E+02 -.735E+02 -.325E+01 0.370E+02 0.789E+02 -.226E+00 -.572E+00 -.533E+01 0.103E-04 -.174E-04 0.167E-05
0.614E+02 -.163E+02 -.814E-01 -.662E+02 0.140E+02 -.103E+01 0.476E+01 0.230E+01 0.111E+01 0.434E-04 -.221E-05 0.141E-04
-.361E+02 -.891E+02 0.875E+02 0.381E+02 0.953E+02 -.925E+02 -.203E+01 -.625E+01 0.506E+01 0.509E-05 -.317E-04 -.182E-04
-.377E+02 -.901E+02 -.718E+02 0.380E+02 0.961E+02 0.775E+02 -.296E+00 -.596E+01 -.575E+01 -.103E-04 -.328E-05 0.366E-04
-.481E+02 0.153E+02 0.521E+02 0.488E+02 -.154E+02 -.550E+02 -.702E+00 0.137E+00 0.296E+01 -.127E-04 -.748E-04 0.119E-04
-.732E+02 0.262E+02 -.191E+02 0.756E+02 -.271E+02 0.209E+02 -.245E+01 0.823E+00 -.172E+01 -.181E-04 -.409E-04 -.572E-04
0.357E+02 0.465E+02 0.895E+00 -.383E+02 -.478E+02 0.817E-01 0.263E+01 0.133E+01 -.982E+00 0.126E-03 -.267E-04 -.473E-04
0.496E+01 0.271E+01 0.541E+02 -.549E+01 -.984E+00 -.565E+02 0.540E+00 -.178E+01 0.246E+01 0.860E-04 -.111E-03 0.532E-04
0.325E+02 -.109E+01 -.309E+02 -.349E+02 0.315E+01 0.312E+02 0.234E+01 -.203E+01 -.233E+00 0.401E-04 -.335E-04 -.441E-04
0.164E+02 0.591E+02 -.257E+02 -.175E+02 -.619E+02 0.261E+02 0.110E+01 0.285E+01 -.385E+00 0.309E-04 -.215E-04 -.917E-04
-.295E+02 -.573E+02 -.567E+02 0.307E+02 0.641E+02 0.584E+02 -.123E+01 -.685E+01 -.172E+01 0.327E-04 0.738E-04 -.229E-04
-.772E+02 0.580E+02 -.459E+02 0.829E+02 -.621E+02 0.475E+02 -.566E+01 0.416E+01 -.155E+01 0.880E-04 -.630E-04 -.488E-04
-.716E+02 0.120E+02 0.650E+02 0.768E+02 -.105E+02 -.698E+02 -.518E+01 -.156E+01 0.475E+01 -.269E-03 -.567E-04 0.255E-03
-.363E+02 0.839E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.197E+01 0.540E+01 -.432E+01 -.111E-03 0.304E-03 -.217E-03
-----------------------------------------------------------------------------------------------
0.333E+02 -.539E+02 -.322E+02 -.149E-12 -.142E-13 0.320E-12 -.334E+02 0.539E+02 0.322E+02 0.157E-02 -.411E-02 -.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.56021 10.52541 4.97659 -0.020214 0.002874 -0.012355
8.12055 7.91957 4.24815 -0.014141 -0.000052 -0.013883
4.21505 9.10073 3.49694 -0.009232 -0.006109 -0.006679
19.32597 12.81431 7.21254 0.048995 -0.098938 0.002987
16.50146 11.66413 7.38325 -0.014029 -0.398335 0.027451
17.74767 15.53231 7.21006 0.044536 -0.020842 -0.006291
8.17431 9.78356 4.34776 0.042018 0.022241 0.037277
5.16023 10.69541 3.76386 -0.007594 0.006112 -0.027762
10.91150 10.77005 5.48604 -0.009053 0.023776 -0.025756
13.52091 9.45721 5.41052 0.106085 -0.011081 0.167120
11.34139 8.41596 7.36819 0.034121 -0.028522 -0.155344
18.14465 11.53923 6.54473 0.049449 -0.003401 -0.155200
19.18687 14.53709 6.53394 0.017466 -0.053651 0.015339
18.97572 8.45632 6.44334 0.049926 -0.036363 -0.115811
17.02614 6.43186 5.38520 -0.106029 0.038081 -0.136503
16.87000 7.35201 8.31167 0.063047 -0.100201 -0.031777
8.55397 10.43750 2.87717 0.015550 -0.033913 0.016665
9.36477 10.20230 5.41695 -0.111801 0.000588 -0.011140
5.89329 11.21871 2.35019 0.035355 -0.043468 0.079226
4.09759 11.91345 4.17313 0.049202 0.020708 -0.025838
17.95339 11.69621 4.90188 -0.012986 -0.010556 0.105745
18.68831 10.01846 6.85514 0.081241 0.060529 0.070652
19.04510 14.30894 4.87996 0.034125 0.060655 -0.014129
20.60841 15.36935 6.76633 0.042864 0.162039 0.008831
11.93125 9.48889 6.10316 -0.180212 -0.071281 0.011780
10.47410 9.17847 8.64891 -0.051638 0.037081 -0.022724
13.98885 11.12883 5.37835 0.602963 -0.161898 -0.260844
17.60909 7.41746 6.70968 0.045059 0.097659 0.134140
17.93610 7.72631 9.60654 0.006905 0.056948 0.028170
18.06850 5.17584 4.81680 0.001142 0.015026 0.003428
6.21307 9.95314 5.85402 -0.002166 0.000669 0.000388
6.79879 11.54131 5.33887 0.004125 -0.001755 -0.005164
7.79191 10.84864 2.41981 -0.031966 0.016620 -0.029267
7.96486 7.45845 5.23464 -0.003765 0.000610 0.007966
9.07194 7.53906 3.84619 -0.000199 0.000860 0.001021
7.31724 7.58000 3.57625 0.003475 -0.010903 0.003619
3.41899 9.22488 2.74620 0.008605 -0.001423 0.005920
3.74820 8.74736 4.43033 0.002708 0.006447 -0.007089
4.88577 8.30251 3.14381 -0.005652 0.007102 0.000685
5.33747 11.67459 1.70128 -0.055902 0.044437 -0.057133
3.24748 11.66367 4.56178 -0.065631 -0.024496 0.032314
11.40423 11.16550 4.13888 -0.084605 -0.013078 -0.005668
10.89329 11.94625 6.41043 0.010220 -0.053315 -0.030462
14.31662 8.49267 6.25651 -0.017728 0.144330 -0.140776
13.62979 9.03251 3.98575 -0.112688 -0.114785 -0.051244
10.39962 7.42791 6.76013 0.018123 0.012620 0.076338
12.53958 7.74027 7.94666 -0.044753 0.020340 -0.008057
9.52726 9.51402 8.47651 0.051966 -0.021520 0.014565
10.95560 9.79318 9.30224 -0.002547 -0.014811 -0.011114
14.85284 11.32884 4.84230 -0.490465 0.090463 0.287317
14.04563 11.56304 6.30020 0.085317 0.116585 -0.093129
19.13996 12.82294 8.30001 0.197691 0.070162 0.037990
20.35214 12.44896 7.03479 0.040457 0.125629 0.082250
18.33879 12.51692 4.52784 -0.046198 -0.008696 0.068062
16.49555 11.51951 8.47679 0.122329 0.045361 -0.166143
15.98804 10.80529 6.92067 -0.364916 0.142966 0.235213
15.98265 12.59272 7.12781 -0.157549 0.087219 -0.002261
17.72553 16.54102 6.76820 0.002805 -0.008263 0.000806
17.80887 15.64565 8.30399 0.008482 -0.003295 -0.004253
16.78382 15.05266 6.98251 0.018253 -0.015376 -0.007511
19.28401 15.05601 4.30790 -0.012757 -0.015468 -0.006569
20.61403 16.06207 7.44496 0.020965 0.002951 -0.032013
19.31553 8.36139 4.98574 -0.005597 -0.023102 0.068113
20.15128 8.05350 7.26407 0.020602 -0.061809 0.007775
15.77113 5.79407 5.87832 0.018458 0.000008 -0.005031
16.77845 7.29431 4.18992 0.013135 -0.045808 0.055995
15.76017 8.33898 8.42214 -0.021676 0.027540 -0.005440
16.35405 5.96092 8.48578 0.016147 0.030499 -0.005460
18.12025 8.69976 9.84015 0.009268 -0.068758 0.000359
18.74323 7.14380 9.81355 0.011026 0.017979 0.000437
18.80991 5.40034 4.15785 0.009538 0.010737 -0.024740
18.35744 4.42154 5.43438 -0.000055 -0.041181 0.024615
-----------------------------------------------------------------------------------
total drift: -0.021306 -0.034326 -0.006828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2753482346 eV
energy without entropy= -383.3266659381 energy(sigma->0) = -383.29245414
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.673 1.515 0.017 2.206
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.961
8 0.672 0.959 0.318 1.949
9 0.678 0.961 0.267 1.906
10 0.682 0.987 0.237 1.906
11 0.679 0.979 0.233 1.891
12 0.668 0.971 0.342 1.981
13 0.672 0.961 0.319 1.952
14 0.673 0.965 0.276 1.914
15 0.679 0.981 0.237 1.896
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.241 2.954 0.010 4.206
20 1.245 2.945 0.010 4.200
21 1.243 2.947 0.010 4.200
22 1.233 2.982 0.004 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.197 0.006 3.177
26 0.964 2.233 0.014 3.210
27 0.974 2.209 0.015 3.198
28 0.975 2.194 0.006 3.175
29 0.961 2.242 0.014 3.216
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 716.068
User time (sec): 645.281
System time (sec): 70.787
Elapsed time (sec): 717.830
Maximum memory used (kb): 1303652.
Average memory used (kb): N/A
Minor page faults: 374033
Major page faults: 0
Voluntary context switches: 13509