./iterations/neb0_image07_iter17_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:47:58
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.549 0.583 0.488- 56 1.09 55 1.10 57 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.364- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.604 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.726 0.436- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.72
27 0.470 0.555 0.365- 51 1.02 50 1.03 10 1.73
28 0.587 0.371 0.448- 14 1.73 15 1.75 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 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 0.182- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.456 0.268- 10 1.48
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.03
51 0.475 0.577 0.425- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.559- 5 1.10
56 0.530 0.543 0.456- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 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 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218300280 0.526308840 0.331245040
0.270298310 0.396148780 0.282440880
0.140092380 0.455066640 0.232534730
0.642481560 0.639847570 0.481306690
0.548571370 0.583414270 0.487909130
0.591949780 0.776629380 0.481308550
0.272245870 0.489343710 0.289512420
0.171627190 0.534781180 0.250235810
0.363684960 0.538581900 0.365366960
0.451452490 0.472821510 0.364044990
0.377923190 0.421295840 0.490325390
0.603825670 0.576263380 0.434387660
0.639555340 0.726234080 0.436491410
0.632708520 0.422970720 0.429974960
0.567922930 0.321547290 0.359528290
0.562659220 0.367550810 0.554490310
0.284809850 0.522273590 0.191593880
0.312199750 0.509717820 0.360336430
0.196128500 0.560754670 0.156018110
0.136275950 0.595813650 0.277306490
0.599504470 0.584220270 0.324696080
0.622232050 0.500881600 0.457706130
0.635173920 0.715364290 0.326045050
0.687102730 0.767625600 0.452173030
0.397885380 0.475285160 0.407487980
0.348883150 0.459144480 0.575518410
0.469756440 0.554806380 0.364773840
0.587369640 0.370847520 0.447920520
0.598036370 0.386328450 0.641054000
0.602768540 0.258791010 0.321916580
0.206716940 0.497668590 0.389718070
0.226192230 0.577128580 0.355409840
0.259337220 0.542505110 0.160856690
0.265137780 0.373105940 0.348227330
0.302008620 0.377054820 0.255704990
0.243522220 0.379031020 0.237760340
0.113578660 0.461270160 0.182477630
0.124549200 0.437334750 0.294727960
0.162495310 0.415251810 0.208929540
0.177603400 0.583727320 0.112770380
0.107887030 0.583485180 0.303325240
0.380062160 0.558468860 0.275679610
0.362626670 0.597267640 0.426520350
0.476914010 0.422605860 0.418279320
0.454970630 0.455657080 0.268134550
0.346632120 0.372245500 0.449673680
0.417557300 0.387171520 0.529059970
0.317302050 0.475688040 0.564351440
0.364922590 0.489603470 0.619343840
0.496629390 0.568020860 0.326182210
0.475010770 0.576522490 0.425120170
0.637754860 0.641007860 0.554233500
0.676345090 0.621001490 0.468970830
0.612267880 0.626140260 0.302189780
0.546743980 0.572713260 0.559428480
0.529768820 0.543063610 0.456480980
0.531848510 0.631110370 0.472869000
0.591183880 0.827053690 0.451864570
0.593983560 0.782180910 0.554254090
0.559865120 0.752542180 0.466107060
0.643227830 0.752772600 0.288118600
0.687482720 0.802634650 0.496832820
0.644219350 0.418090170 0.333187570
0.671900110 0.402825800 0.484730300
0.526117560 0.289756610 0.392403750
0.559660740 0.364505100 0.280163760
0.525536640 0.417038720 0.561356600
0.545491120 0.298083350 0.566341780
0.604447960 0.434820160 0.656482840
0.624949330 0.357270020 0.654672780
0.627451280 0.270084560 0.277859530
0.612349420 0.221132570 0.363356580
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)
0.21830028 0.52630884 0.33124504
0.27029831 0.39614878 0.28244088
0.14009238 0.45506664 0.23253473
0.64248156 0.63984757 0.48130669
0.54857137 0.58341427 0.48790913
0.59194978 0.77662938 0.48130855
0.27224587 0.48934371 0.28951242
0.17162719 0.53478118 0.25023581
0.36368496 0.53858190 0.36536696
0.45145249 0.47282151 0.36404499
0.37792319 0.42129584 0.49032539
0.60382567 0.57626338 0.43438766
0.63955534 0.72623408 0.43649141
0.63270852 0.42297072 0.42997496
0.56792293 0.32154729 0.35952829
0.56265922 0.36755081 0.55449031
0.28480985 0.52227359 0.19159388
0.31219975 0.50971782 0.36033643
0.19612850 0.56075467 0.15601811
0.13627595 0.59581365 0.27730649
0.59950447 0.58422027 0.32469608
0.62223205 0.50088160 0.45770613
0.63517392 0.71536429 0.32604505
0.68710273 0.76762560 0.45217303
0.39788538 0.47528516 0.40748798
0.34888315 0.45914448 0.57551841
0.46975644 0.55480638 0.36477384
0.58736964 0.37084752 0.44792052
0.59803637 0.38632845 0.64105400
0.60276854 0.25879101 0.32191658
0.20671694 0.49766859 0.38971807
0.22619223 0.57712858 0.35540984
0.25933722 0.54250511 0.16085669
0.26513778 0.37310594 0.34822733
0.30200862 0.37705482 0.25570499
0.24352222 0.37903102 0.23776034
0.11357866 0.46127016 0.18247763
0.12454920 0.43733475 0.29472796
0.16249531 0.41525181 0.20892954
0.17760340 0.58372732 0.11277038
0.10788703 0.58348518 0.30332524
0.38006216 0.55846886 0.27567961
0.36262667 0.59726764 0.42652035
0.47691401 0.42260586 0.41827932
0.45497063 0.45565708 0.26813455
0.34663212 0.37224550 0.44967368
0.41755730 0.38717152 0.52905997
0.31730205 0.47568804 0.56435144
0.36492259 0.48960347 0.61934384
0.49662939 0.56802086 0.32618221
0.47501077 0.57652249 0.42512017
0.63775486 0.64100786 0.55423350
0.67634509 0.62100149 0.46897083
0.61226788 0.62614026 0.30218978
0.54674398 0.57271326 0.55942848
0.52976882 0.54306361 0.45648098
0.53184851 0.63111037 0.47286900
0.59118388 0.82705369 0.45186457
0.59398356 0.78218091 0.55425409
0.55986512 0.75254218 0.46610706
0.64322783 0.75277260 0.28811860
0.68748272 0.80263465 0.49683282
0.64421935 0.41809017 0.33318757
0.67190011 0.40282580 0.48473030
0.52611756 0.28975661 0.39240375
0.55966074 0.36450510 0.28016376
0.52553664 0.41703872 0.56135660
0.54549112 0.29808335 0.56634178
0.60444796 0.43482016 0.65648284
0.62494933 0.35727002 0.65467278
0.62745128 0.27008456 0.27785953
0.61234942 0.22113257 0.36335658
position of ions in cartesian coordinates (Angst):
6.54900840 10.52617680 4.96867560
8.10894930 7.92297560 4.23661320
4.20277140 9.10133280 3.48802095
19.27444680 12.79695140 7.21960035
16.45714110 11.66828540 7.31863695
17.75849340 15.53258760 7.21962825
8.16737610 9.78687420 4.34268630
5.14881570 10.69562360 3.75353715
10.91054880 10.77163800 5.48050440
13.54357470 9.45643020 5.46067485
11.33769570 8.42591680 7.35488085
18.11477010 11.52526760 6.51581490
19.18666020 14.52468160 6.54737115
18.98125560 8.45941440 6.44962440
17.03768790 6.43094580 5.39292435
16.87977660 7.35101620 8.31735465
8.54429550 10.44547180 2.87390820
9.36599250 10.19435640 5.40504645
5.88385500 11.21509340 2.34027165
4.08827850 11.91627300 4.15959735
17.98513410 11.68440540 4.87044120
18.66696150 10.01763200 6.86559195
19.05521760 14.30728580 4.89067575
20.61308190 15.35251200 6.78259545
11.93656140 9.50570320 6.11231970
10.46649450 9.18288960 8.63277615
14.09269320 11.09612760 5.47160760
17.62108920 7.41695040 6.71880780
17.94109110 7.72656900 9.61581000
18.08305620 5.17582020 4.82874870
6.20150820 9.95337180 5.84577105
6.78576690 11.54257160 5.33114760
7.78011660 10.85010220 2.41285035
7.95413340 7.46211880 5.22340995
9.06025860 7.54109640 3.83557485
7.30566660 7.58062040 3.56640510
3.40735980 9.22540320 2.73716445
3.73647600 8.74669500 4.42091940
4.87485930 8.30503620 3.13394310
5.32810200 11.67454640 1.69155570
3.23661090 11.66970360 4.54987860
11.40186480 11.16937720 4.13519415
10.87880010 11.94535280 6.39780525
14.30742030 8.45211720 6.27418980
13.64911890 9.11314160 4.02201825
10.39896360 7.44491000 6.74510520
12.52671900 7.74343040 7.93589955
9.51906150 9.51376080 8.46527160
10.94767770 9.79206940 9.29015760
14.89888170 11.36041720 4.89273315
14.25032310 11.53044980 6.37680255
19.13264580 12.82015720 8.31350250
20.29035270 12.42002980 7.03456245
18.36803640 12.52280520 4.53284670
16.40231940 11.45426520 8.39142720
15.89306460 10.86127220 6.84721470
15.95545530 12.62220740 7.09303500
17.73551640 16.54107380 6.77796855
17.81950680 15.64361820 8.31381135
16.79595360 15.05084360 6.99160590
19.29683490 15.05545200 4.32177900
20.62448160 16.05269300 7.45249230
19.32658050 8.36180340 4.99781355
20.15700330 8.05651600 7.27095450
15.78352680 5.79513220 5.88605625
16.78982220 7.29010200 4.20245640
15.76609920 8.34077440 8.42034900
16.36473360 5.96166700 8.49512670
18.13343880 8.69640320 9.84724260
18.74847990 7.14540040 9.82009170
18.82353840 5.40169120 4.16789295
18.37048260 4.42265140 5.45034870
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2397
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452235E+04 (-0.4424465E+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 = 15096.48174684
-Hartree energ DENC = -20610.30749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46549766
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02633755
eigenvalues EBANDS = -1104.22797814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.23538887 eV
energy without entropy = 1452.26172643 energy(sigma->0) = 1452.24416806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223578E+04 (-0.1147458E+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 = 15096.48174684
-Hartree energ DENC = -20610.30749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46549766
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05307319
eigenvalues EBANDS = -2327.88502558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.65775218 eV
energy without entropy = 228.60467899 energy(sigma->0) = 228.64006112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5900319E+03 (-0.5865918E+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 = 15096.48174684
-Hartree energ DENC = -20610.30749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46549766
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02747319
eigenvalues EBANDS = -2917.89135762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.37417986 eV
energy without entropy = -361.40165305 energy(sigma->0) = -361.38333759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7163036E+02 (-0.7136547E+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 = 15096.48174684
-Hartree energ DENC = -20610.30749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46549766
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03865148
eigenvalues EBANDS = -2989.53289447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.00453842 eV
energy without entropy = -433.04318990 energy(sigma->0) = -433.01742225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1619828E+01 (-0.1617166E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2807907 magnetization
Broyden mixing:
rms(total) = 0.42692E+01 rms(broyden)= 0.42668E+01
rms(prec ) = 0.44287E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -20610.30749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46549766
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910297
eigenvalues EBANDS = -2991.15317408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62436654 eV
energy without entropy = -434.66346951 energy(sigma->0) = -434.63740086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585953E+02 (-0.1475474E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3878337 magnetization
Broyden mixing:
rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21038.60211184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.69873762
PAW double counting = 10150.56044740 -10005.07591576
entropy T*S EENTRO = 0.04036117
eigenvalues EBANDS = -2537.10980784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76483680 eV
energy without entropy = -388.80519798 energy(sigma->0) = -388.77829053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469034E+01 (-0.1311004E+01)
number of electron 183.9999971 magnetization
augmentation part 6.0997946 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21181.99173079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88714206
PAW double counting = 15092.24779409 -14947.49622475
entropy T*S EENTRO = 0.02278763
eigenvalues EBANDS = -2397.68902330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.29580262 eV
energy without entropy = -385.31859025 energy(sigma->0) = -385.30339850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1465586E+01 (-0.1823125E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1927396 magnetization
Broyden mixing:
rms(total) = 0.43000E+00 rms(broyden)= 0.42993E+00
rms(prec ) = 0.44987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2516 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21256.39607741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.87882524
PAW double counting = 17349.54910679 -17205.01425501
entropy T*S EENTRO = 0.05311437
eigenvalues EBANDS = -2325.62438330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83021689 eV
energy without entropy = -383.88333126 energy(sigma->0) = -383.84792168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5160023E+00 (-0.1546263E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1694324 magnetization
Broyden mixing:
rms(total) = 0.11677E+00 rms(broyden)= 0.11658E+00
rms(prec ) = 0.13695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.3356 1.0714 1.0714 0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21338.80928811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90764071
PAW double counting = 18998.24473372 -18854.00668959
entropy T*S EENTRO = 0.02744115
eigenvalues EBANDS = -2246.40150491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31421460 eV
energy without entropy = -383.34165574 energy(sigma->0) = -383.32336164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7114334E-01 (-0.2199961E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1581295 magnetization
Broyden mixing:
rms(total) = 0.97045E-01 rms(broyden)= 0.96933E-01
rms(prec ) = 0.11329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.3094 1.1260 0.9086 0.7278 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21359.28118061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53328349
PAW double counting = 19131.31213245 -18987.06477657
entropy T*S EENTRO = 0.03028650
eigenvalues EBANDS = -2226.49626897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24307126 eV
energy without entropy = -383.27335776 energy(sigma->0) = -383.25316676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2241168E-01 (-0.1371921E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1534774 magnetization
Broyden mixing:
rms(total) = 0.78313E-01 rms(broyden)= 0.78171E-01
rms(prec ) = 0.94955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.2260 1.4527 1.0925 1.0925 0.8656 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21367.01005749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64901921
PAW double counting = 19118.35437084 -18974.07426339
entropy T*S EENTRO = 0.03725261
eigenvalues EBANDS = -2218.90043378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22065958 eV
energy without entropy = -383.25791219 energy(sigma->0) = -383.23307712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3710949E-01 (-0.7673336E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1557754 magnetization
Broyden mixing:
rms(total) = 0.46951E-01 rms(broyden)= 0.46847E-01
rms(prec ) = 0.61120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.1880 2.1880 1.0637 1.0637 0.9064 0.9064 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21383.54773099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89553103
PAW double counting = 19097.88122050 -18953.53603626
entropy T*S EENTRO = 0.04364347
eigenvalues EBANDS = -2202.64363027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18355008 eV
energy without entropy = -383.22719355 energy(sigma->0) = -383.19809791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1697455E-01 (-0.1843577E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1521338 magnetization
Broyden mixing:
rms(total) = 0.30644E-01 rms(broyden)= 0.30628E-01
rms(prec ) = 0.42680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.5377 2.5377 1.1259 1.1259 0.9106 0.9773 0.9773 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21401.70984180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21828375
PAW double counting = 19094.83286968 -18950.45069935
entropy T*S EENTRO = 0.04486510
eigenvalues EBANDS = -2184.82550534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16657553 eV
energy without entropy = -383.21144063 energy(sigma->0) = -383.18153056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3843588E-02 (-0.1678725E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1487781 magnetization
Broyden mixing:
rms(total) = 0.23395E-01 rms(broyden)= 0.23367E-01
rms(prec ) = 0.31310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
2.6142 2.6142 1.3353 1.3353 0.9724 0.9724 0.9526 0.9526 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21418.54624576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45341941
PAW double counting = 19074.32166355 -18929.91152785
entropy T*S EENTRO = 0.04754064
eigenvalues EBANDS = -2168.25103437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16273194 eV
energy without entropy = -383.21027258 energy(sigma->0) = -383.17857882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1011851E-01 (-0.2053210E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1494987 magnetization
Broyden mixing:
rms(total) = 0.40435E-01 rms(broyden)= 0.40341E-01
rms(prec ) = 0.47410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.8877 2.6463 1.3191 1.3191 0.9924 0.9924 0.9860 0.9860 0.3525 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21428.05739954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54080456
PAW double counting = 19054.92809857 -18910.50877975
entropy T*S EENTRO = 0.05177188
eigenvalues EBANDS = -2158.85079861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17285045 eV
energy without entropy = -383.22462233 energy(sigma->0) = -383.19010775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8735611E-03 (-0.4522354E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1488559 magnetization
Broyden mixing:
rms(total) = 0.16865E-01 rms(broyden)= 0.16805E-01
rms(prec ) = 0.21738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
3.0462 2.6125 1.0769 1.0769 1.2400 1.2400 1.0515 1.0515 0.8303 0.3519
0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21433.32340622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60338449
PAW double counting = 19051.78322188 -18907.35809683
entropy T*S EENTRO = 0.05140053
eigenvalues EBANDS = -2153.65193318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17197689 eV
energy without entropy = -383.22337742 energy(sigma->0) = -383.18911040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6137977E-02 (-0.6748403E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1475836 magnetization
Broyden mixing:
rms(total) = 0.19168E-01 rms(broyden)= 0.19092E-01
rms(prec ) = 0.22740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
3.4800 2.4908 1.3982 1.3982 0.9940 0.9940 1.0651 1.0651 0.9755 0.3525
0.4590 0.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21437.33637930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63595683
PAW double counting = 19050.15261543 -18905.72622317
entropy T*S EENTRO = 0.05003920
eigenvalues EBANDS = -2149.67757629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17811487 eV
energy without entropy = -383.22815407 energy(sigma->0) = -383.19479460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4261587E-02 (-0.1429635E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1474412 magnetization
Broyden mixing:
rms(total) = 0.21893E-01 rms(broyden)= 0.21880E-01
rms(prec ) = 0.25318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
4.1996 2.5198 1.7947 1.7947 1.1290 1.1290 0.9499 0.9499 0.8923 0.7326
0.7326 0.3523 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21441.11680305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66417607
PAW double counting = 19048.77007563 -18904.33869992
entropy T*S EENTRO = 0.05041801
eigenvalues EBANDS = -2145.93499562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18237646 eV
energy without entropy = -383.23279447 energy(sigma->0) = -383.19918246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1003217E-01 (-0.9272715E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1479243 magnetization
Broyden mixing:
rms(total) = 0.14005E-01 rms(broyden)= 0.13887E-01
rms(prec ) = 0.15938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
4.7470 2.5644 1.6450 1.6450 1.2503 1.2503 0.9854 0.9854 0.9705 0.8020
0.6448 0.6448 0.3524 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21447.32554499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68902044
PAW double counting = 19043.66776676 -18899.23214594
entropy T*S EENTRO = 0.05117634
eigenvalues EBANDS = -2139.76613367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19240862 eV
energy without entropy = -383.24358496 energy(sigma->0) = -383.20946740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3375326E-02 (-0.1340492E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1481518 magnetization
Broyden mixing:
rms(total) = 0.80778E-02 rms(broyden)= 0.80729E-02
rms(prec ) = 0.91920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
4.7493 2.4816 1.9258 1.4028 1.4028 1.0773 1.0773 0.9664 0.9664 0.8523
0.7294 0.6029 0.6029 0.3523 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21449.07838918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69674882
PAW double counting = 19041.16973839 -18896.73369734
entropy T*S EENTRO = 0.05047979
eigenvalues EBANDS = -2138.02411687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19578395 eV
energy without entropy = -383.24626374 energy(sigma->0) = -383.21261055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2518034E-02 (-0.2763089E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1476722 magnetization
Broyden mixing:
rms(total) = 0.55183E-02 rms(broyden)= 0.55160E-02
rms(prec ) = 0.66548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
5.6468 2.5233 2.5233 1.4521 1.4521 1.0112 1.0112 1.1549 0.9759 0.9759
0.8603 0.8603 0.6287 0.6287 0.3523 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21449.56863813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70085513
PAW double counting = 19044.99758195 -18900.56316740
entropy T*S EENTRO = 0.05063070
eigenvalues EBANDS = -2137.53901667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19830198 eV
energy without entropy = -383.24893269 energy(sigma->0) = -383.21517889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6216055E-02 (-0.7373695E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1472616 magnetization
Broyden mixing:
rms(total) = 0.54002E-02 rms(broyden)= 0.53794E-02
rms(prec ) = 0.62663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
6.3933 2.9777 2.4106 1.7918 1.7918 0.9827 0.9827 1.1395 1.1395 0.9542
0.9542 0.7057 0.7057 0.6725 0.6725 0.3523 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21451.68183540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70181701
PAW double counting = 19048.30575102 -18903.87119137
entropy T*S EENTRO = 0.05013290
eigenvalues EBANDS = -2135.43264464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20451804 eV
energy without entropy = -383.25465094 energy(sigma->0) = -383.22122901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4469248E-02 (-0.5859084E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1472597 magnetization
Broyden mixing:
rms(total) = 0.70897E-02 rms(broyden)= 0.70783E-02
rms(prec ) = 0.78139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
6.9888 3.0869 2.3453 1.8084 1.8084 1.2814 0.9187 0.9187 1.0560 1.0560
0.8249 0.8249 0.7734 0.7734 0.6454 0.6454 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21452.53272847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69633339
PAW double counting = 19049.45073418 -18905.01590751
entropy T*S EENTRO = 0.05051423
eigenvalues EBANDS = -2134.58138554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20898729 eV
energy without entropy = -383.25950151 energy(sigma->0) = -383.22582536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7360783E-03 (-0.3894313E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1474134 magnetization
Broyden mixing:
rms(total) = 0.21699E-02 rms(broyden)= 0.21304E-02
rms(prec ) = 0.25137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
7.0416 3.1693 2.2932 1.8590 1.8590 0.9787 0.9787 1.1463 1.1463 1.0801
0.9231 0.9231 0.7576 0.7388 0.7388 0.6000 0.6000 0.3523 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21452.78208155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69520753
PAW double counting = 19047.96150607 -18903.52645694
entropy T*S EENTRO = 0.05065043
eigenvalues EBANDS = -2134.33200135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20972337 eV
energy without entropy = -383.26037379 energy(sigma->0) = -383.22660684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1260158E-02 (-0.7961465E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1472530 magnetization
Broyden mixing:
rms(total) = 0.19612E-02 rms(broyden)= 0.19581E-02
rms(prec ) = 0.22659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
7.3761 3.7716 2.3555 2.1253 1.8668 1.8668 1.1934 1.1934 0.8999 0.8999
0.8509 0.8509 0.9072 0.9072 0.7754 0.7754 0.6190 0.6190 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21452.88601819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69364661
PAW double counting = 19047.92457116 -18903.48980839
entropy T*S EENTRO = 0.05060126
eigenvalues EBANDS = -2134.22742841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21098352 eV
energy without entropy = -383.26158478 energy(sigma->0) = -383.22785061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1618561E-02 (-0.9388557E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1472162 magnetization
Broyden mixing:
rms(total) = 0.85678E-03 rms(broyden)= 0.85392E-03
rms(prec ) = 0.96895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
7.8716 4.3902 2.3839 2.3839 1.8715 1.8715 1.1194 1.1194 1.1147 0.9221
0.9221 0.8484 0.8484 0.8462 0.8462 0.7802 0.7802 0.6156 0.6156 0.3523
0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.03696079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68997045
PAW double counting = 19048.92016085 -18904.48526478
entropy T*S EENTRO = 0.05052229
eigenvalues EBANDS = -2134.07448254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21260209 eV
energy without entropy = -383.26312437 energy(sigma->0) = -383.22944285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4032784E-03 (-0.2170039E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1472508 magnetization
Broyden mixing:
rms(total) = 0.96114E-03 rms(broyden)= 0.95759E-03
rms(prec ) = 0.10956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
7.9540 4.4503 2.4244 2.4244 1.9051 1.9051 1.1366 1.1366 1.0985 1.0985
0.9225 0.9225 0.9119 0.9119 0.8710 0.8710 0.7676 0.7676 0.6216 0.6216
0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.07795282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68837788
PAW double counting = 19048.81248150 -18904.37739750
entropy T*S EENTRO = 0.05047632
eigenvalues EBANDS = -2134.03244320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21300536 eV
energy without entropy = -383.26348169 energy(sigma->0) = -383.22983080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2182995E-03 (-0.1265558E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1472876 magnetization
Broyden mixing:
rms(total) = 0.41125E-03 rms(broyden)= 0.40957E-03
rms(prec ) = 0.48540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
8.3775 5.1458 2.6184 2.6184 1.9397 1.9397 1.4083 1.4083 1.1742 1.1742
0.9139 0.9139 0.9154 0.9154 0.9726 0.8785 0.8785 0.7391 0.7391 0.6217
0.6217 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.09178360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68787396
PAW double counting = 19048.70243128 -18904.26727830
entropy T*S EENTRO = 0.05054581
eigenvalues EBANDS = -2134.01846526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21322366 eV
energy without entropy = -383.26376948 energy(sigma->0) = -383.23007227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2406868E-03 (-0.1204295E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1473260 magnetization
Broyden mixing:
rms(total) = 0.35313E-03 rms(broyden)= 0.35155E-03
rms(prec ) = 0.39505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6255
8.4637 5.3806 2.8092 2.5396 1.8719 1.8719 1.3808 1.3808 1.1504 1.1504
0.9116 0.9116 1.0263 1.0263 0.9319 0.9319 0.8532 0.8532 0.7769 0.7769
0.6218 0.6218 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.11412914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68753398
PAW double counting = 19048.71152890 -18904.27631566
entropy T*S EENTRO = 0.05053880
eigenvalues EBANDS = -2133.99607366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21346435 eV
energy without entropy = -383.26400315 energy(sigma->0) = -383.23031061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4132150E-04 (-0.2519092E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1473312 magnetization
Broyden mixing:
rms(total) = 0.46547E-03 rms(broyden)= 0.46511E-03
rms(prec ) = 0.52224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
8.4520 5.4323 2.7068 2.6342 2.2048 2.2048 1.4646 1.4646 1.2574 1.1334
1.1334 0.9189 0.9189 1.1077 0.8919 0.8919 0.9125 0.9125 0.6217 0.6217
0.7343 0.7343 0.7345 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.12232069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68769411
PAW double counting = 19048.78299811 -18904.34783351
entropy T*S EENTRO = 0.05054453
eigenvalues EBANDS = -2133.98804066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21350567 eV
energy without entropy = -383.26405020 energy(sigma->0) = -383.23035385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5049347E-04 (-0.2280451E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1472995 magnetization
Broyden mixing:
rms(total) = 0.16910E-03 rms(broyden)= 0.16778E-03
rms(prec ) = 0.19147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
8.5989 6.0247 3.3563 2.5716 2.1741 1.9230 1.9230 1.4135 1.4135 1.3685
0.9180 0.9180 1.0287 1.0287 0.9090 0.9090 0.9154 0.9154 0.8140 0.8140
0.7397 0.7397 0.6218 0.6218 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.14004799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68816435
PAW double counting = 19048.97052651 -18904.53549744
entropy T*S EENTRO = 0.05053882
eigenvalues EBANDS = -2133.97069285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21355616 eV
energy without entropy = -383.26409498 energy(sigma->0) = -383.23040244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3307686E-04 (-0.1530050E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1472841 magnetization
Broyden mixing:
rms(total) = 0.99215E-04 rms(broyden)= 0.98972E-04
rms(prec ) = 0.11038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
8.6148 6.0449 3.4237 2.5010 2.2748 1.9302 1.9302 1.5493 1.5493 0.9202
0.9202 1.1279 1.1279 0.9966 0.9966 0.9001 0.9001 0.6218 0.6218 0.9258
0.8443 0.8443 0.7402 0.7402 0.7685 0.3523 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.14647161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68818746
PAW double counting = 19048.95132101 -18904.51631911
entropy T*S EENTRO = 0.05053030
eigenvalues EBANDS = -2133.96428972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21358924 eV
energy without entropy = -383.26411954 energy(sigma->0) = -383.23043267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6830653E-05 (-0.5081194E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1472841 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.48174684
-Hartree energ DENC = -21453.14811120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68813433
PAW double counting = 19048.84896651 -18904.41394568
entropy T*S EENTRO = 0.05052418
eigenvalues EBANDS = -2133.96261665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21359607 eV
energy without entropy = -383.26412025 energy(sigma->0) = -383.23043746
--------------------------------------------------------------------------------------------------------
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 -57.5576 2 -57.3926 3 -57.9496 4 -57.6411 5 -57.5174
6 -58.0414 7 -93.0303 8 -93.4995 9 -92.9992 10 -92.7401
11 -92.7331 12 -93.1744 13 -93.6015 14 -93.1472 15 -92.8005
16 -92.7850 17 -79.3340 18 -79.6643 19 -80.4111 20 -80.2273
21 -79.6313 22 -79.8636 23 -80.5313 24 -80.3078 25 -71.9558
26 -72.2010 27 -72.1748 28 -71.9355 29 -72.1539 30 -72.3093
31 -41.6762 32 -41.5815 33 -43.3858 34 -41.1903 35 -41.1445
36 -41.2506 37 -41.7478 38 -41.7824 39 -41.7159 40 -44.7376
41 -44.6759 42 -39.7003 43 -39.7076 44 -39.7594 45 -39.7486
46 -39.6895 47 -39.7866 48 -42.9022 49 -42.9232 50 -42.7536
51 -42.9180 52 -41.8132 53 -41.7508 54 -43.6315 55 -41.4720
56 -41.4961 57 -41.5706 58 -41.8326 59 -41.8612 60 -41.8090
61 -44.8481 62 -44.7503 63 -39.9254 64 -39.8563 65 -39.8261
66 -39.8138 67 -39.7265 68 -39.7874 69 -42.9275 70 -42.9308
71 -43.0159 72 -43.0333
E-fermi : -5.1788 XC(G=0): -1.0235 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0900 2.00000
2 -24.9889 2.00000
3 -24.5381 2.00000
4 -24.4335 2.00000
5 -24.2449 2.00000
6 -24.0271 2.00000
7 -23.7319 2.00000
8 -23.4941 2.00000
9 -20.5676 2.00000
10 -20.5096 2.00000
11 -20.3332 2.00000
12 -20.3316 2.00000
13 -19.5517 2.00000
14 -19.5434 2.00000
15 -17.3597 2.00000
16 -17.2069 2.00000
17 -16.9018 2.00000
18 -16.6750 2.00000
19 -16.4920 2.00000
20 -16.2477 2.00000
21 -13.7550 2.00000
22 -13.5731 2.00000
23 -13.4085 2.00000
24 -13.2043 2.00000
25 -12.8174 2.00000
26 -12.7590 2.00000
27 -12.5934 2.00000
28 -12.4936 2.00000
29 -12.2944 2.00000
30 -12.1053 2.00000
31 -11.7444 2.00000
32 -11.5845 2.00000
33 -11.4329 2.00000
34 -11.3240 2.00000
35 -11.3231 2.00000
36 -11.0974 2.00000
37 -10.5931 2.00000
38 -10.5216 2.00000
39 -10.2936 2.00000
40 -10.1606 2.00000
41 -10.0777 2.00000
42 -9.9040 2.00000
43 -9.8832 2.00000
44 -9.7651 2.00000
45 -9.6978 2.00000
46 -9.6770 2.00000
47 -9.5718 2.00000
48 -9.5260 2.00000
49 -9.4447 2.00000
50 -9.4081 2.00000
51 -9.3459 2.00000
52 -9.2679 2.00000
53 -9.1518 2.00000
54 -9.0690 2.00000
55 -9.0570 2.00000
56 -8.9006 2.00000
57 -8.8603 2.00000
58 -8.6894 2.00000
59 -8.6574 2.00000
60 -8.6117 2.00000
61 -8.5038 2.00000
62 -8.4441 2.00000
63 -8.2028 2.00000
64 -8.1638 2.00000
65 -8.1483 2.00000
66 -8.0421 2.00000
67 -7.9081 2.00000
68 -7.8946 2.00000
69 -7.8603 2.00000
70 -7.7682 2.00000
71 -7.5453 2.00000
72 -7.4787 2.00000
73 -7.4558 2.00000
74 -7.3355 2.00000
75 -7.2314 2.00000
76 -7.1279 2.00000
77 -7.0453 2.00000
78 -7.0014 2.00000
79 -6.9113 2.00000
80 -6.8385 2.00000
81 -6.8188 2.00000
82 -6.7258 2.00000
83 -6.6949 2.00000
84 -6.5217 2.00000
85 -6.1399 2.00000
86 -6.0660 2.00000
87 -5.9053 2.00000
88 -5.8526 2.00002
89 -5.3931 2.06209
90 -5.3834 2.05476
91 -5.3431 1.99082
92 -5.3113 1.89230
93 -0.8374 -0.00000
94 -0.7475 -0.00000
95 -0.3902 -0.00000
96 -0.2811 -0.00000
97 -0.1876 -0.00000
98 -0.1108 -0.00000
99 -0.0301 -0.00000
100 0.0199 -0.00000
101 0.1672 0.00000
102 0.2556 0.00000
103 0.2750 0.00000
104 0.3507 0.00000
105 0.3862 0.00000
106 0.4171 0.00000
107 0.5209 0.00000
108 0.5577 0.00000
109 0.5853 0.00000
110 0.6253 0.00000
111 0.6690 0.00000
112 0.6736 0.00000
113 0.6954 0.00000
114 0.7181 0.00000
115 0.7619 0.00000
116 0.7953 0.00000
117 0.8127 0.00000
118 0.8312 0.00000
119 0.8490 0.00000
120 0.8761 0.00000
121 0.9099 0.00000
122 0.9285 0.00000
123 0.9653 0.00000
124 1.0659 0.00000
125 1.0770 0.00000
126 1.0849 0.00000
127 1.1072 0.00000
128 1.1468 0.00000
129 1.1758 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 -0.006 -0.014 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 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.071 1.328 -0.075 -0.160 0.034 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4871.45316 4481.78914 5743.22672 699.65405 -470.56794 1260.40127
Hartree 6828.61819 6612.93609 8011.60786 604.08113 -399.26640 1214.09874
E(xc) -724.17499 -724.60702 -724.41609 0.25420 -0.30893 -0.00606
Local -13689.42445-13083.90793-15725.08194 -1297.28432 848.52307 -2476.90212
n-local -65.42170 -62.20300 -63.88787 -0.58171 -0.10974 -1.97407
augment 10.85598 10.14446 10.04204 -0.33544 1.42699 -0.01643
Kinetic 2748.34460 2743.28320 2725.95195 -4.61044 20.98248 5.92597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9864601 -9.8023048 -9.7945834 1.1774744 0.6795221 1.5272939
in kB -1.2437276 -1.7450034 -1.7436288 0.2096137 0.1209683 0.2718884
external PRESSURE = -1.5774533 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 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 -.167E-03 0.166E-04 0.139E-03
0.618E+02 0.183E+03 0.282E+02 -.615E+02 -.180E+03 -.280E+02 -.318E+00 -.307E+01 -.261E+00 -.292E-04 -.275E-03 -.109E-03
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.247E+02 -.166E+01 -.259E+01 -.255E+00 -.161E-03 -.485E-04 -.364E-04
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0.543E+02 -.758E+02 -.111E+03 -.510E+02 0.758E+02 0.111E+03 -.339E+01 -.144E+00 0.722E+00 0.299E-03 -.915E-04 0.333E-03
0.503E+02 -.154E+03 -.631E+02 -.481E+02 0.152E+03 0.618E+02 -.218E+01 0.165E+01 0.123E+01 0.240E-04 -.733E-05 0.194E-03
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0.651E+02 0.117E+03 -.104E+03 -.665E+02 -.118E+03 0.106E+03 0.139E+01 0.130E+00 -.210E+01 0.768E-03 -.621E-04 0.148E-04
-.784E+02 -.645E+02 0.263E+03 0.114E+03 0.616E+02 -.274E+03 -.360E+02 0.283E+01 0.104E+02 0.809E-04 -.942E-04 -.446E-03
0.862E+02 -.562E+02 -.104E+03 -.929E+02 0.534E+02 0.121E+03 0.673E+01 0.284E+01 -.177E+02 -.354E-03 0.569E-04 -.261E-06
0.700E+02 -.112E+03 0.243E+03 -.362E+02 0.103E+03 -.241E+03 -.339E+02 0.859E+01 -.175E+01 -.125E-03 -.791E-04 -.282E-03
0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.852E+01 -.201E-03 0.188E-04 0.163E-03
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0.890E+01 0.535E+02 -.119E+02 -.927E+01 -.548E+02 0.129E+02 0.345E+00 0.119E+01 -.106E+01 0.121E-05 -.404E-03 -.992E-04
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0.395E+02 -.127E+03 0.890E+02 -.557E+02 0.129E+03 -.970E+02 0.165E+02 -.175E+01 0.782E+01 0.913E-03 -.436E-04 0.967E-04
-.518E+02 0.136E+03 0.733E+00 0.507E+02 -.136E+03 -.253E+00 0.116E+01 0.713E+00 -.413E+00 0.460E-03 -.589E-03 0.571E-04
-.769E+02 0.823E+02 -.215E+03 0.637E+02 -.876E+02 0.220E+03 0.131E+02 0.525E+01 -.555E+01 -.986E-04 -.205E-03 -.241E-03
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0.450E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.500E-04 0.161E-05 0.601E-04
0.102E+02 -.738E+02 -.428E+02 -.906E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.399E-04 0.136E-04 0.441E-04
0.464E+02 -.465E+02 0.777E+02 -.526E+02 0.499E+02 -.816E+02 0.614E+01 -.338E+01 0.395E+01 0.225E-04 -.129E-04 -.644E-04
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0.504E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.694E-05 -.593E-04 -.343E-04
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.152E-04 -.703E-05 -.783E-05
0.575E+02 0.406E+02 -.475E+02 -.597E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.362E-04 0.314E-05 0.176E-04
0.382E+01 0.677E+02 0.277E+02 -.563E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.278E-04 -.121E-04 -.243E-04
0.652E+02 -.600E+02 0.934E+02 -.698E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.567E+01 -.719E-05 -.109E-04 -.520E-04
0.114E+03 0.261E+00 -.450E+02 -.121E+03 -.214E+01 0.483E+02 0.737E+01 0.186E+01 -.336E+01 -.144E-05 0.136E-04 0.258E-04
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0.106E+02 -.632E+02 -.278E+02 -.107E+02 0.657E+02 0.297E+02 0.592E-01 -.245E+01 -.190E+01 -.363E-04 0.984E-04 0.396E-04
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0.279E+02 0.605E+02 -.196E+01 -.299E+02 -.626E+02 0.698E+00 0.194E+01 0.205E+01 0.127E+01 -.137E-05 -.131E-03 -.273E-04
-.142E+02 0.446E+02 -.333E+02 0.167E+02 -.460E+02 0.345E+02 -.248E+01 0.146E+01 -.122E+01 0.116E-03 -.112E-03 0.389E-04
0.875E+02 -.192E+02 -.266E+02 -.942E+02 0.214E+02 0.255E+02 0.674E+01 -.225E+01 0.114E+01 -.224E-03 0.715E-04 0.214E-04
-.174E+02 -.433E+02 -.796E+02 0.208E+02 0.475E+02 0.844E+02 -.339E+01 -.422E+01 -.472E+01 0.111E-03 0.138E-03 0.190E-03
-.403E+02 -.356E+02 0.659E+02 0.454E+02 0.373E+02 -.700E+02 -.543E+01 -.189E+01 0.399E+01 0.304E-03 0.647E-04 -.193E-03
0.837E+01 -.555E+02 -.599E+02 -.759E+01 0.587E+02 0.665E+02 -.108E+01 -.318E+01 -.641E+01 0.134E-03 0.133E-03 0.273E-03
-.221E+02 -.113E+02 -.864E+02 0.215E+02 0.113E+02 0.916E+02 0.643E+00 -.729E-01 -.523E+01 0.800E-05 -.301E-04 0.566E-04
-.960E+02 0.159E+02 -.764E+01 0.101E+03 -.177E+02 0.680E+01 -.494E+01 0.187E+01 0.859E+00 0.110E-05 -.505E-04 0.571E-05
-.389E+02 -.629E+02 0.764E+02 0.419E+02 0.696E+02 -.794E+02 -.307E+01 -.678E+01 0.295E+01 0.600E-04 -.737E-07 -.723E-04
0.126E+02 -.564E+01 -.848E+02 -.127E+02 0.470E+01 0.902E+02 0.358E+00 0.113E+01 -.531E+01 0.508E-04 -.479E-04 0.160E-03
0.304E+02 0.271E+02 0.125E+00 -.334E+02 -.314E+02 -.251E+01 0.284E+01 0.415E+01 0.236E+01 0.116E-03 -.106E-03 0.716E-04
0.390E+02 -.688E+02 -.101E+02 -.414E+02 0.734E+02 0.907E+01 0.242E+01 -.462E+01 0.108E+01 0.323E-04 0.721E-04 0.637E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 0.544E-05 -.321E-04 0.446E-04
0.337E+01 -.365E+02 -.737E+02 -.314E+01 0.370E+02 0.790E+02 -.226E+00 -.561E+00 -.532E+01 0.844E-05 -.614E-05 0.659E-04
0.613E+02 -.166E+02 -.223E+00 -.660E+02 0.143E+02 -.883E+00 0.475E+01 0.232E+01 0.111E+01 0.275E-04 0.773E-05 0.433E-04
-.366E+02 -.895E+02 0.871E+02 0.386E+02 0.957E+02 -.922E+02 -.206E+01 -.627E+01 0.504E+01 0.106E-04 -.398E-04 -.513E-04
-.383E+02 -.906E+02 -.711E+02 0.387E+02 0.967E+02 0.768E+02 -.347E+00 -.604E+01 -.569E+01 -.697E-06 -.533E-04 0.850E-05
-.486E+02 0.154E+02 0.519E+02 0.493E+02 -.156E+02 -.549E+02 -.723E+00 0.152E+00 0.298E+01 -.166E-04 -.102E-03 0.430E-04
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.834E+00 -.171E+01 -.852E-04 -.741E-04 -.627E-05
0.358E+02 0.467E+02 0.958E+00 -.384E+02 -.480E+02 0.315E-01 0.264E+01 0.133E+01 -.986E+00 0.175E-03 -.237E-04 -.132E-04
0.509E+01 0.293E+01 0.543E+02 -.563E+01 -.113E+01 -.568E+02 0.548E+00 -.179E+01 0.249E+01 0.120E-03 -.126E-03 0.848E-04
0.324E+02 -.775E+00 -.311E+02 -.347E+02 0.277E+01 0.313E+02 0.232E+01 -.201E+01 -.213E+00 0.181E-03 -.878E-04 0.447E-04
0.164E+02 0.592E+02 -.258E+02 -.175E+02 -.620E+02 0.262E+02 0.110E+01 0.286E+01 -.396E+00 0.140E-03 0.621E-04 -.605E-04
-.302E+02 -.575E+02 -.567E+02 0.315E+02 0.644E+02 0.584E+02 -.130E+01 -.689E+01 -.173E+01 -.555E-04 -.336E-03 -.114E-03
-.774E+02 0.579E+02 -.459E+02 0.831E+02 -.621E+02 0.475E+02 -.569E+01 0.416E+01 -.154E+01 -.264E-03 0.176E-03 -.152E-03
-.715E+02 0.120E+02 0.650E+02 0.766E+02 -.105E+02 -.698E+02 -.515E+01 -.156E+01 0.475E+01 -.298E-03 -.470E-04 0.323E-03
-.362E+02 0.838E+02 -.329E+02 0.381E+02 -.892E+02 0.372E+02 -.195E+01 0.536E+01 -.433E+01 -.119E-03 0.379E-03 -.213E-03
-----------------------------------------------------------------------------------------------
0.353E+02 -.557E+02 -.321E+02 0.213E-13 -.156E-12 0.369E-12 -.353E+02 0.557E+02 0.321E+02 0.383E-02 -.605E-02 0.482E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54901 10.52618 4.96868 0.005786 0.001400 -0.003454
8.10895 7.92298 4.23661 -0.000539 -0.011876 0.005552
4.20277 9.10133 3.48802 -0.000316 -0.000300 -0.005366
19.27445 12.79695 7.21960 0.204931 0.081679 0.019186
16.45714 11.66829 7.31864 -0.144272 -0.146460 0.006899
17.75849 15.53259 7.21963 0.001172 -0.005568 0.000082
8.16738 9.78687 4.34269 -0.005884 -0.011283 -0.021414
5.14882 10.69562 3.75354 0.004853 0.004757 0.010552
10.91055 10.77164 5.48050 -0.044254 0.010532 -0.013537
13.54357 9.45643 5.46067 0.054984 0.127359 -0.054437
11.33770 8.42592 7.35488 -0.022938 -0.069334 0.000836
18.11477 11.52527 6.51581 0.024344 0.036349 0.110600
19.18666 14.52468 6.54737 0.025652 0.050151 -0.015692
18.98126 8.45941 6.44962 0.012260 -0.035130 -0.022802
17.03769 6.43095 5.39292 -0.043621 0.003919 -0.027826
16.87978 7.35102 8.31735 0.011314 -0.012592 0.000637
8.54430 10.44547 2.87391 0.007409 -0.010035 -0.011918
9.36599 10.19436 5.40505 -0.055015 0.015089 0.005894
5.88386 11.21509 2.34027 -0.003826 0.000213 0.009783
4.08828 11.91627 4.15960 -0.003575 0.010307 0.003438
17.98513 11.68441 4.87044 -0.017655 0.012694 0.101769
18.66696 10.01763 6.86559 0.091932 -0.014454 -0.004642
19.05522 14.30729 4.89068 0.004508 0.002982 -0.006743
20.61308 15.35251 6.78260 0.025819 0.041071 -0.006164
11.93656 9.50570 6.11232 -0.016338 -0.047724 -0.082327
10.46649 9.18289 8.63278 -0.031049 0.013530 0.036669
14.09269 11.09613 5.47161 0.291317 0.198514 -0.161580
17.62109 7.41695 6.71881 0.004894 0.027805 0.067473
17.94109 7.72657 9.61581 -0.019951 -0.008007 0.010300
18.08306 5.17582 4.82875 0.014107 -0.001975 0.002101
6.20151 9.95337 5.84577 -0.003131 0.004414 -0.000577
6.78577 11.54257 5.33115 -0.002599 -0.000465 -0.002553
7.78012 10.85010 2.41285 -0.008713 0.002888 -0.007554
7.95413 7.46212 5.22341 -0.004251 -0.005272 0.012347
9.06026 7.54110 3.83557 0.000036 0.004224 -0.000602
7.30567 7.58062 3.56641 -0.000826 0.004168 -0.001451
3.40736 9.22540 2.73716 -0.001070 -0.000036 -0.000891
3.73648 8.74669 4.42092 0.001187 0.005424 -0.002224
4.87486 8.30504 3.13394 -0.002824 -0.003202 0.000143
5.32810 11.67455 1.69156 -0.011010 0.009126 -0.009042
3.23661 11.66970 4.54988 -0.010331 -0.012272 0.007928
11.40186 11.16938 4.13519 -0.018866 -0.008590 -0.032740
10.87880 11.94535 6.39781 0.005881 0.024665 0.022681
14.30742 8.45212 6.27419 -0.011479 0.067114 -0.055920
13.64912 9.11314 4.02202 -0.101205 -0.238760 -0.168509
10.39896 7.44491 6.74511 -0.040042 -0.051212 0.014482
12.52672 7.74343 7.93590 0.006939 -0.006321 0.013627
9.51906 9.51376 8.46527 -0.006506 0.000758 0.006082
10.94768 9.79207 9.29016 -0.003156 0.011145 0.016561
14.89888 11.36042 4.89273 -0.283958 -0.175147 -0.114169
14.25032 11.53045 6.37680 -0.300483 0.071991 0.106818
19.13265 12.82016 8.31350 0.034897 -0.004634 -0.009044
20.29035 12.42003 7.03456 0.231601 0.064067 0.022165
18.36804 12.52281 4.53285 -0.041877 -0.004859 -0.001496
16.40232 11.45427 8.39143 0.262682 0.187894 0.171551
15.89306 10.86127 6.84721 -0.201538 -0.132416 -0.024758
15.95546 12.62221 7.09304 0.041536 -0.024857 0.095209
17.73552 16.54107 6.77797 0.008045 -0.006680 0.002120
17.81951 15.64362 8.31381 0.003631 0.000894 -0.004390
16.79595 15.05084 6.99161 -0.004016 -0.002905 0.001504
19.29683 15.05545 4.32178 -0.003981 -0.006898 -0.004509
20.62448 16.05269 7.45249 -0.000021 0.006974 -0.003787
19.32658 8.36180 4.99781 0.003000 -0.003856 0.002300
20.15700 8.05652 7.27095 0.020441 -0.017710 0.012993
15.78353 5.79513 5.88606 -0.004875 -0.015037 0.003556
16.78982 7.29010 4.20246 0.001317 0.009087 -0.023290
15.76610 8.34077 8.42035 0.024584 -0.017983 0.003252
16.36473 5.96167 8.49513 0.005500 0.008991 -0.010077
18.13344 8.69640 9.84724 0.000938 0.048569 0.009690
18.74848 7.14540 9.82009 0.045556 -0.038944 0.009344
18.82354 5.40169 4.16789 -0.010602 -0.017447 0.011183
18.37048 4.42265 5.45035 0.003542 -0.000501 -0.021827
-----------------------------------------------------------------------------------
total drift: -0.035235 -0.014467 -0.020581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2135960722 eV
energy without entropy= -383.2641202502 energy(sigma->0) = -383.23043746
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.504 0.013 2.191
5 0.675 1.522 0.018 2.215
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.681 0.992 0.240 1.913
11 0.680 0.986 0.238 1.903
12 0.667 0.974 0.345 1.987
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.275 1.916
15 0.679 0.983 0.237 1.899
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.980 0.005 4.219
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.201 0.006 3.181
26 0.963 2.236 0.014 3.213
27 0.974 2.222 0.015 3.211
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.163 0.002 0.000 0.166
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 722.428
User time (sec): 650.366
System time (sec): 72.062
Elapsed time (sec): 723.342
Maximum memory used (kb): 1305252.
Average memory used (kb): N/A
Minor page faults: 388135
Major page faults: 0
Voluntary context switches: 11797