./iterations/neb0_image07_iter24_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 03:12:42
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 0.283- 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 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.488- 56 1.09 55 1.10 57 1.11 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 0.289- 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 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.604 0.576 0.435- 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 1.49 22 1.64 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
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 0.599 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 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 15 1.76 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 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 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 0.455 0.267- 10 1.49
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 0.496 0.568 0.325- 27 1.02
51 0.474 0.577 0.425- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.560- 5 1.10
56 0.530 0.543 0.457- 5 1.09
57 0.532 0.631 0.473- 5 1.11
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 1.49
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)
0.218342880 0.526300770 0.331287270
0.270327840 0.396110420 0.282519550
0.140126020 0.455061240 0.232574180
0.642890360 0.640096960 0.481307470
0.548410390 0.582943710 0.488233390
0.591917870 0.776618560 0.481250610
0.272271590 0.489305760 0.289493260
0.171668990 0.534786720 0.250321610
0.363622490 0.538607410 0.365367650
0.451560360 0.473227600 0.363739820
0.377898780 0.421097200 0.490394250
0.603957060 0.576400930 0.434820940
0.639580340 0.726407100 0.436371900
0.632713230 0.422858860 0.429811420
0.567819940 0.321543690 0.359360630
0.562622210 0.367507020 0.554377150
0.284848890 0.522231200 0.191580890
0.312122680 0.509765990 0.360411300
0.196150810 0.560765460 0.156095670
0.136298330 0.595831350 0.277384860
0.599408330 0.584291370 0.325091740
0.622391000 0.500870030 0.457647640
0.635152230 0.715371260 0.325971360
0.687119160 0.767752380 0.452074700
0.397842460 0.475117620 0.407252620
0.348869840 0.459145510 0.575709560
0.469819510 0.555217950 0.364414950
0.587347280 0.370925360 0.448120040
0.598025940 0.386333060 0.641056900
0.602731840 0.258798300 0.321861780
0.206745440 0.497676430 0.389766250
0.226224310 0.577124180 0.355451990
0.259360070 0.542503730 0.160882590
0.265163280 0.373080900 0.348329270
0.302043650 0.377057240 0.255760450
0.243555060 0.379037840 0.237811970
0.113611260 0.461265990 0.182529290
0.124585600 0.437347360 0.294773030
0.162523230 0.415235310 0.208986240
0.177618460 0.583743350 0.112802610
0.107904150 0.583438700 0.303411840
0.380054660 0.558436470 0.275609040
0.362674260 0.597324870 0.426658570
0.476926560 0.422842110 0.418081390
0.454793600 0.454860820 0.267413340
0.346589530 0.372087390 0.449794220
0.417605890 0.387147760 0.529160320
0.317305170 0.475695050 0.564423290
0.364950470 0.489641790 0.619477040
0.496353220 0.567614360 0.325257710
0.474227890 0.576735410 0.425272480
0.637798000 0.641001460 0.554140610
0.676794660 0.621223110 0.469012050
0.612137290 0.626106450 0.302144740
0.547311470 0.573343120 0.560237690
0.529523960 0.542584890 0.456514610
0.531911850 0.631130990 0.473231530
0.591166350 0.827037400 0.451816990
0.593957020 0.782191170 0.554183410
0.559824180 0.752544090 0.466059240
0.643186400 0.752760920 0.288037150
0.687449890 0.802677900 0.496776060
0.644189420 0.418085380 0.333146600
0.671905900 0.402786170 0.484728810
0.526077960 0.289725130 0.392374800
0.559632490 0.364534910 0.280047370
0.525547360 0.417003610 0.561368770
0.545468380 0.298109530 0.566269140
0.604405350 0.434918510 0.656466380
0.624981340 0.357188940 0.654651030
0.627410280 0.270048660 0.277818250
0.612323860 0.221112760 0.363224830
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)
0.21834288 0.52630077 0.33128727
0.27032784 0.39611042 0.28251955
0.14012602 0.45506124 0.23257418
0.64289036 0.64009696 0.48130747
0.54841039 0.58294371 0.48823339
0.59191787 0.77661856 0.48125061
0.27227159 0.48930576 0.28949326
0.17166899 0.53478672 0.25032161
0.36362249 0.53860741 0.36536765
0.45156036 0.47322760 0.36373982
0.37789878 0.42109720 0.49039425
0.60395706 0.57640093 0.43482094
0.63958034 0.72640710 0.43637190
0.63271323 0.42285886 0.42981142
0.56781994 0.32154369 0.35936063
0.56262221 0.36750702 0.55437715
0.28484889 0.52223120 0.19158089
0.31212268 0.50976599 0.36041130
0.19615081 0.56076546 0.15609567
0.13629833 0.59583135 0.27738486
0.59940833 0.58429137 0.32509174
0.62239100 0.50087003 0.45764764
0.63515223 0.71537126 0.32597136
0.68711916 0.76775238 0.45207470
0.39784246 0.47511762 0.40725262
0.34886984 0.45914551 0.57570956
0.46981951 0.55521795 0.36441495
0.58734728 0.37092536 0.44812004
0.59802594 0.38633306 0.64105690
0.60273184 0.25879830 0.32186178
0.20674544 0.49767643 0.38976625
0.22622431 0.57712418 0.35545199
0.25936007 0.54250373 0.16088259
0.26516328 0.37308090 0.34832927
0.30204365 0.37705724 0.25576045
0.24355506 0.37903784 0.23781197
0.11361126 0.46126599 0.18252929
0.12458560 0.43734736 0.29477303
0.16252323 0.41523531 0.20898624
0.17761846 0.58374335 0.11280261
0.10790415 0.58343870 0.30341184
0.38005466 0.55843647 0.27560904
0.36267426 0.59732487 0.42665857
0.47692656 0.42284211 0.41808139
0.45479360 0.45486082 0.26741334
0.34658953 0.37208739 0.44979422
0.41760589 0.38714776 0.52916032
0.31730517 0.47569505 0.56442329
0.36495047 0.48964179 0.61947704
0.49635322 0.56761436 0.32525771
0.47422789 0.57673541 0.42527248
0.63779800 0.64100146 0.55414061
0.67679466 0.62122311 0.46901205
0.61213729 0.62610645 0.30214474
0.54731147 0.57334312 0.56023769
0.52952396 0.54258489 0.45651461
0.53191185 0.63113099 0.47323153
0.59116635 0.82703740 0.45181699
0.59395702 0.78219117 0.55418341
0.55982418 0.75254409 0.46605924
0.64318640 0.75276092 0.28803715
0.68744989 0.80267790 0.49677606
0.64418942 0.41808538 0.33314660
0.67190590 0.40278617 0.48472881
0.52607796 0.28972513 0.39237480
0.55963249 0.36453491 0.28004737
0.52554736 0.41700361 0.56136877
0.54546838 0.29810953 0.56626914
0.60440535 0.43491851 0.65646638
0.62498134 0.35718894 0.65465103
0.62741028 0.27004866 0.27781825
0.61232386 0.22111276 0.36322483
position of ions in cartesian coordinates (Angst):
6.55028640 10.52601540 4.96930905
8.10983520 7.92220840 4.23779325
4.20378060 9.10122480 3.48861270
19.28671080 12.80193920 7.21961205
16.45231170 11.65887420 7.32350085
17.75753610 15.53237120 7.21875915
8.16814770 9.78611520 4.34239890
5.15006970 10.69573440 3.75482415
10.90867470 10.77214820 5.48051475
13.54681080 9.46455200 5.45609730
11.33696340 8.42194400 7.35591375
18.11871180 11.52801860 6.52231410
19.18741020 14.52814200 6.54557850
18.98139690 8.45717720 6.44717130
17.03459820 6.43087380 5.39040945
16.87866630 7.35014040 8.31565725
8.54546670 10.44462400 2.87371335
9.36368040 10.19531980 5.40616950
5.88452430 11.21530920 2.34143505
4.08894990 11.91662700 4.16077290
17.98224990 11.68582740 4.87637610
18.67173000 10.01740060 6.86471460
19.05456690 14.30742520 4.88957040
20.61357480 15.35504760 6.78112050
11.93527380 9.50235240 6.10878930
10.46609520 9.18291020 8.63564340
14.09458530 11.10435900 5.46622425
17.62041840 7.41850720 6.72180060
17.94077820 7.72666120 9.61585350
18.08195520 5.17596600 4.82792670
6.20236320 9.95352860 5.84649375
6.78672930 11.54248360 5.33177985
7.78080210 10.85007460 2.41323885
7.95489840 7.46161800 5.22493905
9.06130950 7.54114480 3.83640675
7.30665180 7.58075680 3.56717955
3.40833780 9.22531980 2.73793935
3.73756800 8.74694720 4.42159545
4.87569690 8.30470620 3.13479360
5.32855380 11.67486700 1.69203915
3.23712450 11.66877400 4.55117760
11.40163980 11.16872940 4.13413560
10.88022780 11.94649740 6.39987855
14.30779680 8.45684220 6.27122085
13.64380800 9.09721640 4.01120010
10.39768590 7.44174780 6.74691330
12.52817670 7.74295520 7.93740480
9.51915510 9.51390100 8.46634935
10.94851410 9.79283580 9.29215560
14.89059660 11.35228720 4.87886565
14.22683670 11.53470820 6.37908720
19.13394000 12.82002920 8.31210915
20.30383980 12.42446220 7.03518075
18.36411870 12.52212900 4.53217110
16.41934410 11.46686240 8.40356535
15.88571880 10.85169780 6.84771915
15.95735550 12.62261980 7.09847295
17.73499050 16.54074800 6.77725485
17.81871060 15.64382340 8.31275115
16.79472540 15.05088180 6.99088860
19.29559200 15.05521840 4.32055725
20.62349670 16.05355800 7.45164090
19.32568260 8.36170760 4.99719900
20.15717700 8.05572340 7.27093215
15.78233880 5.79450260 5.88562200
16.78897470 7.29069820 4.20071055
15.76642080 8.34007220 8.42053155
16.36405140 5.96219060 8.49403710
18.13216050 8.69837020 9.84699570
18.74944020 7.14377880 9.81976545
18.82230840 5.40097320 4.16727375
18.36971580 4.42225520 5.44837245
--------------------------------------------------------------------------------------------------------
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 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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 2402
Maximum index for augmentation-charges 1424 (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) : 0.1451318E+04 (-0.4423730E+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 = 15085.68295125
-Hartree energ DENC = -20600.93529281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37638376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02337104
eigenvalues EBANDS = -1103.63237671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.31824664 eV
energy without entropy = 1451.34161768 energy(sigma->0) = 1451.32603698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223206E+04 (-0.1147039E+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 = 15085.68295125
-Hartree energ DENC = -20600.93529281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37638376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065103
eigenvalues EBANDS = -2326.91278232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.11186311 eV
energy without entropy = 228.06121208 energy(sigma->0) = 228.09497943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5895152E+03 (-0.5860430E+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 = 15085.68295125
-Hartree energ DENC = -20600.93529281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37638376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02852282
eigenvalues EBANDS = -2916.40584998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.40333277 eV
energy without entropy = -361.43185559 energy(sigma->0) = -361.41284038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7154985E+02 (-0.7128406E+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 = 15085.68295125
-Hartree energ DENC = -20600.93529281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37638376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03877987
eigenvalues EBANDS = -2987.96595656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95318230 eV
energy without entropy = -432.99196216 energy(sigma->0) = -432.96610892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1619034E+01 (-0.1616382E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2790418 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -20600.93529281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.37638376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923389
eigenvalues EBANDS = -2989.58544420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57221592 eV
energy without entropy = -434.61144980 energy(sigma->0) = -434.58529388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4578449E+02 (-0.1474168E+02)
number of electron 183.9999971 magnetization
augmentation part 6.3866222 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21028.85049780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.59551226
PAW double counting = 10137.59391707 -9992.10224360
entropy T*S EENTRO = 0.04002868
eigenvalues EBANDS = -2535.98910376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78773029 eV
energy without entropy = -388.82775897 energy(sigma->0) = -388.80107318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454972E+01 (-0.1305403E+01)
number of electron 183.9999971 magnetization
augmentation part 6.0982691 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21171.89978520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76501589
PAW double counting = 15060.43449981 -14915.67090622
entropy T*S EENTRO = 0.02340087
eigenvalues EBANDS = -2396.90964043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33275843 eV
energy without entropy = -385.35615930 energy(sigma->0) = -385.34055872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461946E+01 (-0.1858880E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1908093 magnetization
Broyden mixing:
rms(total) = 0.43354E+00 rms(broyden)= 0.43347E+00
rms(prec ) = 0.45383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.2378 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21246.13716750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.74705230
PAW double counting = 17303.52402950 -17158.97627297
entropy T*S EENTRO = 0.05585077
eigenvalues EBANDS = -2325.00896137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87081243 eV
energy without entropy = -383.92666320 energy(sigma->0) = -383.88942936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5110977E+00 (-0.1849388E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1688204 magnetization
Broyden mixing:
rms(total) = 0.12051E+00 rms(broyden)= 0.12032E+00
rms(prec ) = 0.14035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.3363 1.0721 1.0721 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21327.92727655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73209137
PAW double counting = 18928.97927802 -18784.72382966
entropy T*S EENTRO = 0.02808701
eigenvalues EBANDS = -2246.37272175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35971471 eV
energy without entropy = -383.38780172 energy(sigma->0) = -383.36907705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7854934E-01 (-0.1905123E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1568731 magnetization
Broyden mixing:
rms(total) = 0.95923E-01 rms(broyden)= 0.95851E-01
rms(prec ) = 0.11204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.3016 1.1419 0.9274 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21349.21023700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40603037
PAW double counting = 19081.52976921 -18937.26933745
entropy T*S EENTRO = 0.03056316
eigenvalues EBANDS = -2225.69261051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28116537 eV
energy without entropy = -383.31172853 energy(sigma->0) = -383.29135309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2390205E-01 (-0.1395207E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1519890 magnetization
Broyden mixing:
rms(total) = 0.78054E-01 rms(broyden)= 0.77930E-01
rms(prec ) = 0.94591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2240 1.4377 1.0943 1.0943 0.8625 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21358.19942499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53406500
PAW double counting = 19064.18832030 -18919.88826283
entropy T*S EENTRO = 0.03843588
eigenvalues EBANDS = -2216.85505353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25726332 eV
energy without entropy = -383.29569920 energy(sigma->0) = -383.27007528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3680638E-01 (-0.8009508E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1539896 magnetization
Broyden mixing:
rms(total) = 0.46912E-01 rms(broyden)= 0.46813E-01
rms(prec ) = 0.61083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.1113 2.1113 1.0566 1.0566 0.9128 0.9128 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21373.66924191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76885874
PAW double counting = 19047.34221357 -18902.98308900
entropy T*S EENTRO = 0.04744869
eigenvalues EBANDS = -2201.65130388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22045694 eV
energy without entropy = -383.26790563 energy(sigma->0) = -383.23627317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1569828E-01 (-0.1724367E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1505182 magnetization
Broyden mixing:
rms(total) = 0.45196E-01 rms(broyden)= 0.45155E-01
rms(prec ) = 0.55791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.2646 2.2646 1.0010 1.0010 1.0867 1.0867 0.7430 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21389.50493181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05234712
PAW double counting = 19044.90547532 -18900.51546172
entropy T*S EENTRO = 0.05036586
eigenvalues EBANDS = -2186.11721028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20475866 eV
energy without entropy = -383.25512452 energy(sigma->0) = -383.22154728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1822304E-02 (-0.2848906E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1491117 magnetization
Broyden mixing:
rms(total) = 0.43789E-01 rms(broyden)= 0.43653E-01
rms(prec ) = 0.54923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.5288 2.5288 0.9700 0.9700 1.1539 1.1539 0.9424 0.4567 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21399.41320213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18871282
PAW double counting = 19030.83877872 -18886.43157498
entropy T*S EENTRO = 0.05429942
eigenvalues EBANDS = -2176.36460706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20293635 eV
energy without entropy = -383.25723577 energy(sigma->0) = -383.22103616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8210923E-03 (-0.2090647E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1470067 magnetization
Broyden mixing:
rms(total) = 0.51977E-01 rms(broyden)= 0.51784E-01
rms(prec ) = 0.59510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.6556 2.6556 0.9713 0.9713 1.1360 1.1360 0.9380 0.6275 0.3826 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21410.19317749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33766856
PAW double counting = 19022.87399314 -18878.44819467
entropy T*S EENTRO = 0.04913693
eigenvalues EBANDS = -2165.74619858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20211526 eV
energy without entropy = -383.25125220 energy(sigma->0) = -383.21849424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9609159E-03 (-0.5917750E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1469481 magnetization
Broyden mixing:
rms(total) = 0.41578E-01 rms(broyden)= 0.41528E-01
rms(prec ) = 0.48121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.8997 2.6217 1.0373 1.0373 1.1840 1.1840 0.9520 0.9520 0.3801 0.3422
0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21414.88063027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39855425
PAW double counting = 19018.79840235 -18874.36428746
entropy T*S EENTRO = 0.05074403
eigenvalues EBANDS = -2161.12859410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20115435 eV
energy without entropy = -383.25189838 energy(sigma->0) = -383.21806902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6505251E-02 (-0.2470009E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1470250 magnetization
Broyden mixing:
rms(total) = 0.21486E-01 rms(broyden)= 0.21320E-01
rms(prec ) = 0.25664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
3.6245 2.5184 1.0245 1.0245 1.2883 1.1939 1.1939 0.9017 0.9017 0.3834
0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21423.10588969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47656858
PAW double counting = 19008.74138782 -18864.30069461
entropy T*S EENTRO = 0.05055857
eigenvalues EBANDS = -2152.99424712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20765960 eV
energy without entropy = -383.25821817 energy(sigma->0) = -383.22451245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7308710E-02 (-0.3441675E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1464032 magnetization
Broyden mixing:
rms(total) = 0.16137E-01 rms(broyden)= 0.16125E-01
rms(prec ) = 0.18829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
3.6749 2.4876 1.1362 1.1362 1.1782 1.1782 1.1437 0.8792 0.8792 0.8488
0.3840 0.3233 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21430.50281634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53627441
PAW double counting = 18995.49241512 -18851.04534633
entropy T*S EENTRO = 0.05042443
eigenvalues EBANDS = -2145.67057644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21496831 eV
energy without entropy = -383.26539274 energy(sigma->0) = -383.23177645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5207023E-02 (-0.2341355E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1462378 magnetization
Broyden mixing:
rms(total) = 0.82595E-02 rms(broyden)= 0.82158E-02
rms(prec ) = 0.11186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
4.1240 2.4177 1.7526 1.3037 1.3037 0.8987 0.8987 1.0951 1.0951 0.8421
0.8421 0.3845 0.3251 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21432.60364966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54779719
PAW double counting = 18996.79787191 -18852.35111147
entropy T*S EENTRO = 0.05042344
eigenvalues EBANDS = -2143.58616359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22017533 eV
energy without entropy = -383.27059877 energy(sigma->0) = -383.23698314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9775731E-02 (-0.9484594E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1459192 magnetization
Broyden mixing:
rms(total) = 0.47665E-02 rms(broyden)= 0.47602E-02
rms(prec ) = 0.65797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
5.5873 2.6519 2.4423 1.1943 1.1943 1.2000 1.0208 1.0208 0.9721 0.9721
0.8073 0.8073 0.3844 0.3250 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21437.56348250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56936374
PAW double counting = 18996.65695354 -18852.20916002
entropy T*S EENTRO = 0.05064773
eigenvalues EBANDS = -2138.65893041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22995106 eV
energy without entropy = -383.28059880 energy(sigma->0) = -383.24683364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7280960E-02 (-0.8648334E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1459037 magnetization
Broyden mixing:
rms(total) = 0.45791E-02 rms(broyden)= 0.45741E-02
rms(prec ) = 0.52913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
6.3790 2.8056 2.3526 1.4421 1.4421 1.2994 0.9014 0.9014 1.0702 1.0702
0.8830 0.8830 0.8169 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21441.26369637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57806689
PAW double counting = 18992.82569028 -18848.37619450
entropy T*S EENTRO = 0.05090918
eigenvalues EBANDS = -2134.97666436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23723202 eV
energy without entropy = -383.28814121 energy(sigma->0) = -383.25420175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4902996E-02 (-0.7275181E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1462518 magnetization
Broyden mixing:
rms(total) = 0.79937E-02 rms(broyden)= 0.79747E-02
rms(prec ) = 0.89217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
6.4239 2.8370 2.4497 1.5231 1.5231 0.9917 0.9917 1.0833 1.0833 1.0505
0.8339 0.8339 0.7839 0.7839 0.3844 0.3250 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21442.21857636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57248120
PAW double counting = 18992.26027665 -18847.81003947
entropy T*S EENTRO = 0.05098426
eigenvalues EBANDS = -2134.02191816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24213502 eV
energy without entropy = -383.29311928 energy(sigma->0) = -383.25912977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1856786E-02 (-0.1440059E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1458305 magnetization
Broyden mixing:
rms(total) = 0.49043E-02 rms(broyden)= 0.49030E-02
rms(prec ) = 0.54979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
7.1365 3.2194 2.3017 2.0704 1.1993 1.1993 1.3028 1.3028 1.0417 1.0417
0.8693 0.8693 0.8612 0.8181 0.8181 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21442.51383465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57346104
PAW double counting = 18995.61794975 -18851.16889915
entropy T*S EENTRO = 0.05083523
eigenvalues EBANDS = -2133.72816087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24399180 eV
energy without entropy = -383.29482704 energy(sigma->0) = -383.26093688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3196080E-02 (-0.3319739E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1456884 magnetization
Broyden mixing:
rms(total) = 0.23620E-02 rms(broyden)= 0.23292E-02
rms(prec ) = 0.26464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
7.5608 3.8192 2.4130 2.4130 1.2640 1.2640 1.0764 1.0764 1.2248 0.9101
0.9101 1.0358 1.0358 0.8229 0.8042 0.8042 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21442.93892057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56655171
PAW double counting = 18998.04612812 -18853.59676435
entropy T*S EENTRO = 0.05066624
eigenvalues EBANDS = -2133.29950587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24718788 eV
energy without entropy = -383.29785412 energy(sigma->0) = -383.26407663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1243157E-02 (-0.7474074E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1456240 magnetization
Broyden mixing:
rms(total) = 0.26155E-02 rms(broyden)= 0.26128E-02
rms(prec ) = 0.28802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
7.5734 4.0011 2.3257 2.3257 1.3991 1.3991 1.2187 1.2187 0.9828 0.9828
0.9985 0.9985 0.8276 0.8276 0.8915 0.8915 0.7231 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.04462761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56396514
PAW double counting = 18998.85570784 -18854.40622797
entropy T*S EENTRO = 0.05070843
eigenvalues EBANDS = -2133.19261371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24843104 eV
energy without entropy = -383.29913947 energy(sigma->0) = -383.26533385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4173077E-03 (-0.1827023E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1456969 magnetization
Broyden mixing:
rms(total) = 0.11410E-02 rms(broyden)= 0.11389E-02
rms(prec ) = 0.12847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
8.0401 4.6443 2.5681 2.5681 1.6022 1.6022 1.0460 1.0460 1.1587 1.1587
0.9764 0.9764 1.0574 0.8629 0.8629 0.8700 0.8700 0.8222 0.3844 0.3249
0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.06240199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56266964
PAW double counting = 18998.77477766 -18854.32534287
entropy T*S EENTRO = 0.05075030
eigenvalues EBANDS = -2133.17395794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24884835 eV
energy without entropy = -383.29959864 energy(sigma->0) = -383.26576511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6721657E-03 (-0.3951778E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1457802 magnetization
Broyden mixing:
rms(total) = 0.53758E-03 rms(broyden)= 0.53567E-03
rms(prec ) = 0.61417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
8.2181 5.0758 2.5195 2.5195 1.8888 1.4992 1.0606 1.0606 1.2895 1.0089
1.0089 1.0816 1.0816 0.8546 0.8546 0.9436 0.8285 0.8285 0.7474 0.3844
0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.09042991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56102712
PAW double counting = 18998.66084748 -18854.21118242
entropy T*S EENTRO = 0.05074342
eigenvalues EBANDS = -2133.14518305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24952051 eV
energy without entropy = -383.30026393 energy(sigma->0) = -383.26643499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1360559E-03 (-0.4068560E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1457534 magnetization
Broyden mixing:
rms(total) = 0.36975E-03 rms(broyden)= 0.36828E-03
rms(prec ) = 0.41761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
8.2675 5.2795 2.7365 2.7365 2.2175 1.3134 1.3134 1.0628 1.0628 1.1238
1.1238 0.9307 0.9307 1.0721 1.0721 0.9357 0.8616 0.8616 0.7737 0.7737
0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.11496629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56140208
PAW double counting = 18998.95013303 -18854.50063862
entropy T*S EENTRO = 0.05075107
eigenvalues EBANDS = -2133.12099469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24965657 eV
energy without entropy = -383.30040764 energy(sigma->0) = -383.26657359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1309153E-03 (-0.3490996E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1457392 magnetization
Broyden mixing:
rms(total) = 0.32861E-03 rms(broyden)= 0.32800E-03
rms(prec ) = 0.36178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.4762 5.6871 3.0480 2.5269 1.8385 1.8385 1.4032 1.4032 1.0645 1.0645
1.1294 1.1294 0.9637 0.9637 1.0660 0.8503 0.8503 0.8634 0.8434 0.8115
0.8115 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.13254245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56150744
PAW double counting = 18998.70782124 -18854.25835592
entropy T*S EENTRO = 0.05074414
eigenvalues EBANDS = -2133.10361879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24978749 eV
energy without entropy = -383.30053163 energy(sigma->0) = -383.26670220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5465588E-04 (-0.2104818E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1457278 magnetization
Broyden mixing:
rms(total) = 0.32358E-03 rms(broyden)= 0.32334E-03
rms(prec ) = 0.35769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
8.4825 5.7083 3.0763 2.5844 2.2151 2.2151 1.0978 1.0978 1.2338 1.2338
1.2287 1.0694 1.0694 0.9712 0.9712 0.3249 0.3249 0.3844 0.9022 0.9022
0.8498 0.8498 0.8678 0.8678 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.14235173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56146514
PAW double counting = 18998.61111128 -18854.16163253
entropy T*S EENTRO = 0.05073912
eigenvalues EBANDS = -2133.09383028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24984214 eV
energy without entropy = -383.30058126 energy(sigma->0) = -383.26675518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3379118E-04 (-0.1305282E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1457310 magnetization
Broyden mixing:
rms(total) = 0.37665E-03 rms(broyden)= 0.37658E-03
rms(prec ) = 0.41335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
8.5731 5.9769 3.7326 2.6961 2.1266 2.1266 1.4332 1.4332 1.2275 1.2275
1.2958 1.0470 1.0470 0.9760 0.9760 0.8775 0.8775 0.9625 0.9625 0.8341
0.8341 0.8250 0.8250 0.3844 0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.15545787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56150269
PAW double counting = 18998.36078670 -18853.91130114
entropy T*S EENTRO = 0.05073792
eigenvalues EBANDS = -2133.08080108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24987593 eV
energy without entropy = -383.30061385 energy(sigma->0) = -383.26678857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2076868E-04 (-0.9916634E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1457215 magnetization
Broyden mixing:
rms(total) = 0.16500E-03 rms(broyden)= 0.16444E-03
rms(prec ) = 0.17789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
8.7485 6.1436 4.0424 2.5178 2.4334 1.7477 1.7477 1.7709 1.3834 1.3834
1.0658 1.0658 0.9790 0.9790 1.0721 1.0721 0.3249 0.3249 0.3844 0.8952
0.8952 0.9669 0.8958 0.8958 0.7945 0.7945 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.16320847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56156003
PAW double counting = 18998.19760732 -18853.74811998
entropy T*S EENTRO = 0.05073871
eigenvalues EBANDS = -2133.07313116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24989670 eV
energy without entropy = -383.30063541 energy(sigma->0) = -383.26680960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9526015E-05 (-0.5738490E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1457215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15085.68295125
-Hartree energ DENC = -21443.16409054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56146218
PAW double counting = 18998.18516104 -18853.73563967
entropy T*S EENTRO = 0.05074085
eigenvalues EBANDS = -2133.07219695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24990623 eV
energy without entropy = -383.30064708 energy(sigma->0) = -383.26681985
--------------------------------------------------------------------------------------------------------
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 -57.3974 3 -57.9490 4 -57.6491 5 -57.5244
6 -58.0486 7 -93.0319 8 -93.4989 9 -93.0083 10 -92.7532
11 -92.7482 12 -93.1691 13 -93.6006 14 -93.1346 15 -92.8145
16 -92.7710 17 -79.3388 18 -79.6721 19 -80.4114 20 -80.2250
21 -79.6042 22 -79.8313 23 -80.5303 24 -80.3093 25 -71.9533
26 -72.2053 27 -72.1862 28 -71.9285 29 -72.1492 30 -72.3061
31 -41.6770 32 -41.5822 33 -43.3850 34 -41.1941 35 -41.1492
36 -41.2558 37 -41.7476 38 -41.7820 39 -41.7158 40 -44.7305
41 -44.6673 42 -39.7028 43 -39.7147 44 -39.7389 45 -39.7079
46 -39.7107 47 -39.7949 48 -42.9049 49 -42.9208 50 -42.8417
51 -42.9258 52 -41.8151 53 -41.7417 54 -43.6091 55 -41.4408
56 -41.4516 57 -41.5087 58 -41.8413 59 -41.8683 60 -41.8145
61 -44.8516 62 -44.7615 63 -39.9360 64 -39.8344 65 -39.8409
66 -39.8344 67 -39.7130 68 -39.7896 69 -42.9042 70 -42.9032
71 -43.0173 72 -43.0329
E-fermi : -5.1718 XC(G=0): -1.0222 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0931 2.00000
2 -24.9851 2.00000
3 -24.5436 2.00000
4 -24.4287 2.00000
5 -24.2123 2.00000
6 -24.0335 2.00000
7 -23.6958 2.00000
8 -23.4998 2.00000
9 -20.5703 2.00000
10 -20.5008 2.00000
11 -20.3311 2.00000
12 -20.3165 2.00000
13 -19.5402 2.00000
14 -19.5244 2.00000
15 -17.3510 2.00000
16 -17.2068 2.00000
17 -16.8782 2.00000
18 -16.6763 2.00000
19 -16.4624 2.00000
20 -16.2507 2.00000
21 -13.7416 2.00000
22 -13.5703 2.00000
23 -13.3977 2.00000
24 -13.2002 2.00000
25 -12.7990 2.00000
26 -12.7540 2.00000
27 -12.5906 2.00000
28 -12.4891 2.00000
29 -12.2858 2.00000
30 -12.0929 2.00000
31 -11.7308 2.00000
32 -11.5803 2.00000
33 -11.4277 2.00000
34 -11.3275 2.00000
35 -11.3083 2.00000
36 -11.2273 2.00000
37 -10.5775 2.00000
38 -10.5131 2.00000
39 -10.2944 2.00000
40 -10.1591 2.00000
41 -10.0619 2.00000
42 -9.9051 2.00000
43 -9.8865 2.00000
44 -9.7644 2.00000
45 -9.6798 2.00000
46 -9.6672 2.00000
47 -9.5666 2.00000
48 -9.5265 2.00000
49 -9.4405 2.00000
50 -9.4065 2.00000
51 -9.3301 2.00000
52 -9.2411 2.00000
53 -9.1487 2.00000
54 -9.0644 2.00000
55 -9.0578 2.00000
56 -8.8972 2.00000
57 -8.8509 2.00000
58 -8.6806 2.00000
59 -8.6421 2.00000
60 -8.6138 2.00000
61 -8.4965 2.00000
62 -8.4297 2.00000
63 -8.2019 2.00000
64 -8.1632 2.00000
65 -8.1484 2.00000
66 -8.0421 2.00000
67 -7.9082 2.00000
68 -7.8938 2.00000
69 -7.8611 2.00000
70 -7.7686 2.00000
71 -7.5399 2.00000
72 -7.4703 2.00000
73 -7.4509 2.00000
74 -7.3343 2.00000
75 -7.2146 2.00000
76 -7.1330 2.00000
77 -7.0495 2.00000
78 -7.0050 2.00000
79 -6.8989 2.00000
80 -6.8286 2.00000
81 -6.8176 2.00000
82 -6.7123 2.00000
83 -6.6956 2.00000
84 -6.5250 2.00000
85 -6.1220 2.00000
86 -6.0542 2.00000
87 -5.9070 2.00000
88 -5.8534 2.00002
89 -5.3910 2.06485
90 -5.3751 2.05352
91 -5.3371 1.99313
92 -5.3034 1.88848
93 -0.8365 -0.00000
94 -0.7488 -0.00000
95 -0.3892 -0.00000
96 -0.2829 -0.00000
97 -0.1887 -0.00000
98 -0.1090 -0.00000
99 -0.0319 -0.00000
100 0.0177 -0.00000
101 0.1649 0.00000
102 0.2568 0.00000
103 0.2750 0.00000
104 0.3469 0.00000
105 0.3887 0.00000
106 0.4151 0.00000
107 0.5222 0.00000
108 0.5590 0.00000
109 0.5815 0.00000
110 0.6247 0.00000
111 0.6686 0.00000
112 0.6782 0.00000
113 0.6971 0.00000
114 0.7175 0.00000
115 0.7613 0.00000
116 0.7968 0.00000
117 0.8134 0.00000
118 0.8301 0.00000
119 0.8515 0.00000
120 0.8768 0.00000
121 0.9130 0.00000
122 0.9297 0.00000
123 0.9662 0.00000
124 1.0645 0.00000
125 1.0793 0.00000
126 1.0866 0.00000
127 1.1087 0.00000
128 1.1506 0.00000
129 1.1777 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 -0.002 -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 -0.002 -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
7.249 -3.071 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.600 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 4866.13257 4476.89983 5742.63779 698.19392 -470.40961 1259.91431
Hartree 6824.53349 6609.16594 8009.46999 602.84665 -399.69979 1214.71917
E(xc) -724.03779 -724.46800 -724.24823 0.23822 -0.29857 -0.01449
Local -13680.19297-13075.61918-15721.68219 -1294.76402 848.94833 -2477.65090
n-local -65.40863 -62.16983 -64.12991 -0.41770 -0.14001 -1.89921
augment 10.86694 10.15037 10.04342 -0.33817 1.42711 -0.00516
Kinetic 2747.84726 2742.80896 2724.57388 -4.43642 20.55623 6.38501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4963824 -10.4691549 -10.5725178 1.3224842 0.3836891 1.4487346
in kB -1.3345038 -1.8637158 -1.8821165 0.2354283 0.0683042 0.2579033
external PRESSURE = -1.6934454 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 -.117E+01 0.137E+01 0.329E+01 -.286E-04 -.338E-04 0.696E-05
0.618E+02 0.183E+03 0.281E+02 -.615E+02 -.180E+03 -.279E+02 -.316E+00 -.305E+01 -.268E+00 0.147E-04 -.473E-04 -.473E-04
0.157E+03 0.112E+03 0.250E+02 -.156E+03 -.109E+03 -.247E+02 -.166E+01 -.259E+01 -.248E+00 0.337E-04 0.335E-04 0.187E-04
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0.550E+02 -.741E+02 -.111E+03 -.520E+02 0.740E+02 0.110E+03 -.308E+01 0.175E+00 0.801E+00 0.254E-03 -.127E-03 0.216E-04
0.505E+02 -.154E+03 -.630E+02 -.483E+02 0.152E+03 0.618E+02 -.216E+01 0.165E+01 0.122E+01 0.887E-04 -.142E-03 0.733E-04
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0.860E+02 -.565E+02 -.104E+03 -.928E+02 0.538E+02 0.122E+03 0.679E+01 0.281E+01 -.177E+02 -.327E-03 -.118E-04 -.153E-03
0.701E+02 -.112E+03 0.243E+03 -.363E+02 0.103E+03 -.241E+03 -.338E+02 0.857E+01 -.174E+01 -.263E-05 -.149E-03 0.669E-05
0.239E+03 -.228E+03 -.521E+02 -.223E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.852E+01 0.120E-04 -.248E-03 0.109E-03
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0.855E+01 0.545E+02 -.115E+02 -.890E+01 -.559E+02 0.124E+02 0.368E+00 0.142E+01 -.917E+00 -.108E-03 -.217E-03 -.126E-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 -.158E-04 0.188E-06 0.139E-04
0.102E+02 -.738E+02 -.428E+02 -.908E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.110E-04 -.134E-04 0.117E-04
0.464E+02 -.466E+02 0.776E+02 -.525E+02 0.499E+02 -.816E+02 0.613E+01 -.338E+01 0.394E+01 0.508E-04 -.341E-04 0.586E-05
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0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.141E-04 -.119E-04 -.669E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.441E-04 0.983E-05 -.462E-04
0.575E+02 0.406E+02 -.475E+02 -.597E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.296E-04 -.102E-04 0.672E-04
0.383E+01 0.677E+02 0.277E+02 -.573E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.417E-04 -.416E-04 -.254E-04
0.652E+02 -.600E+02 0.934E+02 -.698E+02 0.639E+02 -.990E+02 0.458E+01 -.398E+01 0.566E+01 -.221E-04 0.211E-05 -.456E-04
0.114E+03 0.357E+00 -.449E+02 -.121E+03 -.223E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.838E-04 -.386E-04 0.618E-04
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0.106E+02 -.631E+02 -.278E+02 -.106E+02 0.655E+02 0.297E+02 0.521E-01 -.244E+01 -.190E+01 -.311E-04 0.462E-04 0.149E-04
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0.279E+02 0.605E+02 -.200E+01 -.299E+02 -.626E+02 0.737E+00 0.195E+01 0.205E+01 0.128E+01 -.165E-04 -.734E-04 -.224E-04
-.143E+02 0.444E+02 -.332E+02 0.168E+02 -.459E+02 0.345E+02 -.249E+01 0.144E+01 -.122E+01 0.605E-04 -.666E-04 0.168E-04
0.874E+02 -.192E+02 -.265E+02 -.941E+02 0.215E+02 0.253E+02 0.674E+01 -.225E+01 0.116E+01 -.295E-04 0.702E-06 0.301E-04
-.175E+02 -.433E+02 -.795E+02 0.209E+02 0.475E+02 0.842E+02 -.340E+01 -.422E+01 -.471E+01 -.338E-05 0.781E-05 0.378E-04
-.407E+02 -.348E+02 0.670E+02 0.462E+02 0.366E+02 -.713E+02 -.552E+01 -.181E+01 0.420E+01 0.179E-03 0.298E-04 -.103E-03
0.954E+01 -.554E+02 -.605E+02 -.885E+01 0.586E+02 0.669E+02 -.869E+00 -.312E+01 -.644E+01 0.786E-04 0.679E-04 0.136E-03
-.217E+02 -.111E+02 -.863E+02 0.211E+02 0.112E+02 0.915E+02 0.701E+00 -.471E-01 -.522E+01 -.348E-05 -.901E-05 0.175E-04
-.960E+02 0.159E+02 -.758E+01 0.101E+03 -.177E+02 0.676E+01 -.493E+01 0.187E+01 0.857E+00 -.418E-05 -.384E-04 -.202E-04
-.387E+02 -.627E+02 0.769E+02 0.417E+02 0.694E+02 -.799E+02 -.306E+01 -.676E+01 0.300E+01 0.141E-04 -.570E-04 -.201E-04
0.116E+02 -.657E+01 -.848E+02 -.117E+02 0.569E+01 0.902E+02 0.235E+00 0.998E+00 -.532E+01 0.370E-04 -.175E-04 0.120E-04
0.302E+02 0.269E+02 0.119E+00 -.332E+02 -.311E+02 -.240E+01 0.283E+01 0.410E+01 0.238E+01 0.110E-03 -.474E-04 0.284E-04
0.386E+02 -.686E+02 -.102E+02 -.408E+02 0.730E+02 0.929E+01 0.234E+01 -.458E+01 0.105E+01 0.502E-04 0.346E-06 0.209E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.214E+01 0.106E-04 0.272E-04 -.780E-05
0.339E+01 -.365E+02 -.737E+02 -.316E+01 0.370E+02 0.790E+02 -.227E+00 -.563E+00 -.533E+01 0.174E-04 -.138E-04 0.979E-04
0.613E+02 -.165E+02 -.221E+00 -.660E+02 0.142E+02 -.886E+00 0.475E+01 0.231E+01 0.111E+01 -.308E-04 -.459E-04 0.181E-05
-.365E+02 -.894E+02 0.872E+02 0.386E+02 0.957E+02 -.923E+02 -.206E+01 -.628E+01 0.505E+01 0.219E-04 0.250E-04 -.724E-04
-.382E+02 -.907E+02 -.713E+02 0.385E+02 0.968E+02 0.770E+02 -.335E+00 -.605E+01 -.572E+01 -.168E-04 0.458E-04 0.923E-04
-.485E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.726E+00 0.145E+00 0.299E+01 -.630E-04 -.105E-03 0.653E-04
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.826E+00 -.172E+01 -.825E-04 -.462E-04 -.102E-03
0.357E+02 0.467E+02 0.914E+00 -.384E+02 -.480E+02 0.815E-01 0.264E+01 0.134E+01 -.994E+00 0.204E-03 0.472E-05 -.495E-04
0.504E+01 0.289E+01 0.543E+02 -.558E+01 -.107E+01 -.568E+02 0.544E+00 -.180E+01 0.249E+01 0.126E-03 -.142E-03 0.115E-03
0.324E+02 -.808E+00 -.311E+02 -.347E+02 0.281E+01 0.314E+02 0.232E+01 -.202E+01 -.217E+00 0.693E-04 -.578E-04 -.954E-04
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.399E+00 0.499E-04 0.426E-05 -.158E-03
-.301E+02 -.574E+02 -.566E+02 0.313E+02 0.642E+02 0.583E+02 -.128E+01 -.686E+01 -.171E+01 0.625E-04 0.261E-03 -.150E-04
-.773E+02 0.579E+02 -.458E+02 0.829E+02 -.620E+02 0.473E+02 -.565E+01 0.414E+01 -.152E+01 0.236E-03 -.177E-03 -.501E-04
-.715E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.516E+01 -.156E+01 0.475E+01 -.332E-03 -.508E-04 0.331E-03
-.362E+02 0.839E+02 -.328E+02 0.382E+02 -.892E+02 0.371E+02 -.195E+01 0.537E+01 -.432E+01 -.133E-03 0.394E-03 -.251E-03
-----------------------------------------------------------------------------------------------
0.357E+02 -.563E+02 -.323E+02 0.284E-12 0.114E-12 0.114E-12 -.358E+02 0.563E+02 0.323E+02 0.207E-02 -.548E-02 -.296E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55029 10.52602 4.96931 -0.002783 0.001175 -0.005106
8.10984 7.92221 4.23779 0.000718 -0.006878 0.006705
4.20378 9.10122 3.48861 0.003923 0.005971 -0.000929
19.28671 12.80194 7.21961 0.093883 -0.009312 0.011726
16.45231 11.65887 7.32350 -0.056664 0.033468 -0.016016
17.75754 15.53237 7.21876 -0.000011 -0.003891 -0.001195
8.16815 9.78612 4.34240 -0.033635 -0.007261 -0.019887
5.15007 10.69573 3.75482 -0.012715 0.005932 0.006072
10.90867 10.77215 5.48051 -0.016310 -0.021274 0.000852
13.54681 9.46455 5.45610 -0.050860 -0.016546 -0.150625
11.33696 8.42194 7.35591 0.002804 0.021674 0.000571
18.11871 11.52802 6.52231 -0.025892 -0.023238 0.051453
19.18741 14.52814 6.54558 0.040958 0.007233 -0.008223
18.98140 8.45718 6.44717 0.020286 0.035783 0.063172
17.03460 6.43087 5.39041 0.026101 0.025622 0.058212
16.87867 7.35014 8.31566 0.035125 0.028379 0.076407
8.54547 10.44462 2.87371 -0.008248 -0.004706 -0.020407
9.36368 10.19532 5.40617 -0.019076 0.029962 0.020487
5.88452 11.21531 2.34144 -0.015130 0.017080 -0.014382
4.08895 11.91663 4.16077 -0.018152 -0.005401 0.011668
17.98225 11.68583 4.87638 -0.009366 0.027737 0.093190
18.67173 10.01740 6.86471 0.095587 -0.001777 -0.005774
19.05457 14.30743 4.88957 0.003549 0.006363 0.005529
20.61357 15.35505 6.78112 0.027132 0.041463 -0.035065
11.93527 9.50235 6.10879 0.010147 -0.015925 -0.072694
10.46610 9.18291 8.63564 0.016798 -0.021213 -0.008972
14.09459 11.10436 5.46622 -0.071781 -0.035188 -0.006498
17.62042 7.41851 6.72180 -0.018474 -0.047404 -0.097883
17.94078 7.72666 9.61585 0.021009 -0.013421 0.016121
18.08196 5.17597 4.82793 -0.008912 0.011444 0.006232
6.20236 9.95353 5.84649 -0.000314 0.003456 -0.002032
6.78673 11.54248 5.33178 0.001180 -0.001471 -0.003573
7.78080 10.85007 2.41324 0.005447 -0.004531 -0.000301
7.95490 7.46162 5.22494 -0.003025 -0.001970 0.003485
9.06131 7.54114 3.83641 -0.000345 0.000185 0.000571
7.30665 7.58076 3.56718 -0.002531 -0.001231 -0.001698
3.40834 9.22532 2.73794 -0.002359 0.001091 -0.003144
3.73757 8.74695 4.42160 -0.000595 0.003595 -0.000210
4.87570 8.30471 3.13479 -0.001986 -0.002678 -0.000638
5.32855 11.67487 1.69204 0.005989 -0.006117 0.013602
3.23712 11.66877 4.55118 0.011180 -0.004984 -0.001940
11.40164 11.16873 4.13414 -0.031638 -0.006895 -0.014287
10.88023 11.94650 6.39988 0.003355 0.003368 0.003388
14.30780 8.45684 6.27122 -0.006454 0.097380 -0.065549
13.64381 9.09722 4.01120 -0.088809 -0.141017 0.008771
10.39769 7.44175 6.74691 -0.042943 -0.054663 0.015540
12.52818 7.74296 7.93740 -0.003324 -0.007948 0.009810
9.51916 9.51390 8.46635 -0.011039 0.009041 0.009471
10.94851 9.79284 9.29216 -0.014009 0.000929 -0.001001
14.89060 11.35229 4.87887 -0.028656 0.008417 -0.136953
14.22684 11.53471 6.37909 -0.175533 0.096282 -0.050649
19.13394 12.82003 8.31211 0.079173 0.019369 0.003478
20.30384 12.42446 7.03518 0.173715 0.076471 0.037445
18.36412 12.52213 4.53217 -0.044888 -0.019727 0.017506
16.41934 11.46686 8.40357 0.189724 0.118903 0.069132
15.88572 10.85170 6.84772 -0.131364 -0.042472 0.103131
15.95736 12.62262 7.09847 0.083117 -0.178382 0.105373
17.73499 16.54075 6.77725 0.003348 0.000375 -0.000721
17.81871 15.64382 8.31275 0.005443 0.000081 -0.000563
16.79473 15.05088 6.99089 0.002305 -0.003075 -0.000823
19.29559 15.05522 4.32056 -0.000484 0.007684 -0.021025
20.62350 16.05356 7.45164 0.007891 0.041226 0.022100
19.32568 8.36171 4.99720 0.005848 -0.015906 -0.030613
20.15718 8.05572 7.27093 0.013211 -0.023964 -0.004879
15.78234 5.79450 5.88562 -0.014803 -0.014359 0.002317
16.78897 7.29070 4.20071 -0.002829 0.014866 -0.025345
15.76642 8.34007 8.42053 0.009704 -0.012355 0.005421
16.36405 5.96219 8.49404 -0.002222 -0.014343 -0.006783
18.13216 8.69837 9.84700 -0.002169 -0.020046 -0.004540
18.74944 7.14378 9.81977 -0.014764 0.019732 -0.004614
18.82231 5.40097 4.16727 -0.001240 -0.007027 -0.002303
18.36972 4.42226 5.44837 -0.002313 -0.003141 -0.011104
-----------------------------------------------------------------------------------
total drift: -0.040737 -0.031553 -0.012916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2499062272 eV
energy without entropy= -383.3006470816 energy(sigma->0) = -383.26681985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 1.502 0.013 2.188
5 0.674 1.515 0.017 2.207
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.266 1.905
10 0.680 0.987 0.238 1.906
11 0.680 0.983 0.236 1.899
12 0.667 0.970 0.342 1.979
13 0.672 0.961 0.319 1.953
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.235 1.895
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.004 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.197 0.006 3.177
26 0.963 2.235 0.014 3.212
27 0.972 2.227 0.015 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
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 0.165
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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): 712.818
User time (sec): 637.293
System time (sec): 75.525
Elapsed time (sec): 713.795
Maximum memory used (kb): 1305380.
Average memory used (kb): N/A
Minor page faults: 398968
Major page faults: 0
Voluntary context switches: 13242