iterations/neb0_image02_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:15:08
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 0.205 0.531 0.308- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.257 0.399 0.265- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.126 0.457 0.212- 38 1.10 39 1.10 37 1.11 8 1.87
4 0.656 0.639 0.501- 52 1.10 53 1.11 13 1.85 12 1.87
5 0.561 0.579 0.516- 56 1.10 55 1.11 57 1.11 12 1.87
6 0.605 0.777 0.504- 60 1.10 58 1.11 59 1.11 13 1.89
7 0.259 0.492 0.271- 18 1.66 17 1.67 2 1.86 1 1.87
8 0.158 0.537 0.229- 20 1.66 19 1.66 1 1.85 3 1.87
9 0.352 0.543 0.347- 42 1.44 43 1.44 18 1.65 25 1.74
10 0.439 0.473 0.340- 45 1.45 44 1.47 27 1.72 25 1.73
11 0.367 0.425 0.471- 47 1.49 46 1.49 26 1.73 25 1.77
12 0.616 0.574 0.460- 22 1.65 21 1.67 4 1.87 5 1.87
13 0.652 0.725 0.457- 23 1.68 24 1.68 4 1.85 6 1.89
14 0.647 0.422 0.455- 64 1.50 63 1.54 22 1.64 28 1.72
15 0.584 0.320 0.380- 65 1.51 66 1.53 30 1.68 28 1.72
16 0.574 0.362 0.567- 67 1.50 68 1.52 28 1.71 29 1.94
17 0.270 0.516 0.167- 33 0.99 7 1.67
18 0.301 0.511 0.336- 9 1.65 7 1.66
19 0.181 0.560 0.133- 40 0.99 8 1.66
20 0.124 0.597 0.263- 41 0.98 8 1.66
21 0.607 0.584 0.350- 54 1.00 12 1.67
22 0.639 0.501 0.480- 14 1.64 12 1.65
23 0.648 0.713 0.346- 61 0.98 13 1.68
24 0.698 0.771 0.468- 62 0.94 13 1.68
25 0.387 0.481 0.388- 10 1.73 9 1.74 11 1.77
26 0.335 0.458 0.555- 48 1.01 49 1.04 11 1.73
27 0.461 0.552 0.345- 51 1.00 50 1.04 10 1.72
28 0.603 0.368 0.468- 16 1.71 15 1.72 14 1.72
29 0.617 0.386 0.659- 70 0.88 69 0.96 16 1.94
30 0.612 0.256 0.334- 71 1.01 72 1.08 15 1.68
31 0.194 0.502 0.366- 1 1.10
32 0.215 0.582 0.330- 1 1.10
33 0.248 0.545 0.136- 17 0.99
34 0.251 0.372 0.327- 2 1.10
35 0.288 0.377 0.239- 2 1.10
36 0.230 0.383 0.219- 2 1.10
37 0.100 0.466 0.160- 3 1.11
38 0.109 0.441 0.274- 3 1.10
39 0.148 0.417 0.189- 3 1.10
40 0.162 0.587 0.093- 19 0.99
41 0.095 0.583 0.287- 20 0.98
42 0.368 0.564 0.260- 9 1.44
43 0.350 0.600 0.407- 9 1.44
44 0.463 0.422 0.392- 10 1.47
45 0.441 0.455 0.246- 10 1.45
46 0.337 0.376 0.428- 11 1.49
47 0.407 0.389 0.507- 11 1.49
48 0.304 0.475 0.540- 26 1.01
49 0.349 0.494 0.597- 26 1.04
50 0.487 0.568 0.304- 27 1.04
51 0.464 0.579 0.401- 27 1.00
52 0.653 0.639 0.574- 4 1.10
53 0.691 0.625 0.487- 4 1.11
54 0.624 0.622 0.324- 21 1.00
55 0.557 0.574 0.589- 5 1.11
56 0.542 0.538 0.483- 5 1.10
57 0.544 0.627 0.496- 5 1.11
58 0.604 0.826 0.472- 6 1.11
59 0.606 0.783 0.577- 6 1.11
60 0.572 0.753 0.489- 6 1.10
61 0.657 0.750 0.307- 23 0.98
62 0.700 0.802 0.516- 24 0.94
63 0.657 0.417 0.354- 14 1.54
64 0.687 0.402 0.509- 14 1.50
65 0.540 0.293 0.414- 15 1.51
66 0.574 0.365 0.301- 15 1.53
67 0.537 0.409 0.588- 16 1.50
68 0.562 0.290 0.589- 16 1.52
69 0.615 0.432 0.676- 29 0.96
70 0.637 0.358 0.679- 29 0.88
71 0.638 0.267 0.293- 30 1.01
72 0.622 0.215 0.376- 30 1.08
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)
0.205295740 0.531021920 0.307954990
0.256555570 0.398672030 0.264863840
0.126045590 0.457089360 0.212184620
0.655997920 0.638672830 0.500748830
0.560657810 0.579276550 0.515943910
0.604645550 0.776604540 0.504039040
0.258732840 0.491614340 0.270788110
0.157883010 0.536657180 0.228943380
0.351926500 0.543144300 0.346892300
0.439032990 0.472774060 0.339885910
0.367494660 0.425089030 0.471048790
0.616142630 0.573745990 0.459543940
0.651669070 0.724978000 0.456849030
0.647052940 0.422008200 0.454556870
0.583834210 0.319666800 0.380455380
0.574412630 0.362023240 0.566501270
0.270066130 0.516251860 0.167092510
0.301338810 0.511290820 0.336056810
0.180716740 0.559900900 0.132801040
0.123888040 0.596965370 0.263491990
0.607208060 0.583932580 0.350177740
0.639275930 0.500708460 0.479948800
0.648155920 0.712658680 0.346159600
0.698439970 0.770662140 0.468128470
0.386992160 0.480916640 0.388174680
0.334644420 0.458003540 0.555346590
0.461092030 0.551919660 0.345217940
0.602686230 0.368154560 0.467548530
0.616860570 0.385887790 0.658849870
0.611652790 0.255945760 0.333655590
0.194129090 0.501962960 0.365872150
0.214961140 0.581705720 0.329619630
0.248185040 0.544814560 0.136262270
0.250845550 0.371525290 0.327319130
0.287861700 0.377344590 0.239273110
0.229927220 0.383446730 0.218915880
0.100405430 0.465975240 0.160421060
0.109499080 0.440505000 0.274127780
0.148381060 0.416823020 0.188793040
0.161685300 0.587256060 0.093091010
0.094742010 0.583202100 0.286512450
0.368160010 0.563589360 0.260448320
0.349885270 0.599718010 0.406600220
0.462872090 0.421583500 0.391803080
0.441123900 0.454679770 0.246098030
0.336771290 0.376240470 0.427700060
0.406848940 0.388726300 0.507160490
0.304036610 0.475013280 0.539824550
0.348749230 0.494029810 0.596803810
0.486792180 0.568329860 0.304128630
0.464204460 0.578911850 0.400692280
0.652767010 0.639018550 0.573678760
0.690925240 0.624537190 0.486832030
0.623699750 0.622254560 0.323592870
0.556895330 0.574021290 0.589103790
0.542352240 0.538359260 0.483124940
0.543786310 0.626511180 0.496387180
0.603886110 0.826328460 0.471805930
0.606326600 0.782977150 0.577306370
0.572341280 0.753028870 0.489298850
0.657102370 0.749690010 0.307062910
0.699823250 0.801533650 0.515713360
0.657300820 0.416518600 0.354396710
0.686641770 0.401963290 0.509338460
0.539862460 0.293359360 0.413811390
0.573544500 0.364940220 0.301198750
0.536928310 0.408822300 0.588141110
0.561714590 0.290428310 0.589165730
0.614912660 0.431801460 0.676067690
0.637061290 0.357586520 0.678634440
0.637571030 0.267022340 0.293356200
0.621771060 0.214979190 0.376473700
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)
0.20529574 0.53102192 0.30795499
0.25655557 0.39867203 0.26486384
0.12604559 0.45708936 0.21218462
0.65599792 0.63867283 0.50074883
0.56065781 0.57927655 0.51594391
0.60464555 0.77660454 0.50403904
0.25873284 0.49161434 0.27078811
0.15788301 0.53665718 0.22894338
0.35192650 0.54314430 0.34689230
0.43903299 0.47277406 0.33988591
0.36749466 0.42508903 0.47104879
0.61614263 0.57374599 0.45954394
0.65166907 0.72497800 0.45684903
0.64705294 0.42200820 0.45455687
0.58383421 0.31966680 0.38045538
0.57441263 0.36202324 0.56650127
0.27006613 0.51625186 0.16709251
0.30133881 0.51129082 0.33605681
0.18071674 0.55990090 0.13280104
0.12388804 0.59696537 0.26349199
0.60720806 0.58393258 0.35017774
0.63927593 0.50070846 0.47994880
0.64815592 0.71265868 0.34615960
0.69843997 0.77066214 0.46812847
0.38699216 0.48091664 0.38817468
0.33464442 0.45800354 0.55534659
0.46109203 0.55191966 0.34521794
0.60268623 0.36815456 0.46754853
0.61686057 0.38588779 0.65884987
0.61165279 0.25594576 0.33365559
0.19412909 0.50196296 0.36587215
0.21496114 0.58170572 0.32961963
0.24818504 0.54481456 0.13626227
0.25084555 0.37152529 0.32731913
0.28786170 0.37734459 0.23927311
0.22992722 0.38344673 0.21891588
0.10040543 0.46597524 0.16042106
0.10949908 0.44050500 0.27412778
0.14838106 0.41682302 0.18879304
0.16168530 0.58725606 0.09309101
0.09474201 0.58320210 0.28651245
0.36816001 0.56358936 0.26044832
0.34988527 0.59971801 0.40660022
0.46287209 0.42158350 0.39180308
0.44112390 0.45467977 0.24609803
0.33677129 0.37624047 0.42770006
0.40684894 0.38872630 0.50716049
0.30403661 0.47501328 0.53982455
0.34874923 0.49402981 0.59680381
0.48679218 0.56832986 0.30412863
0.46420446 0.57891185 0.40069228
0.65276701 0.63901855 0.57367876
0.69092524 0.62453719 0.48683203
0.62369975 0.62225456 0.32359287
0.55689533 0.57402129 0.58910379
0.54235224 0.53835926 0.48312494
0.54378631 0.62651118 0.49638718
0.60388611 0.82632846 0.47180593
0.60632660 0.78297715 0.57730637
0.57234128 0.75302887 0.48929885
0.65710237 0.74969001 0.30706291
0.69982325 0.80153365 0.51571336
0.65730082 0.41651860 0.35439671
0.68664177 0.40196329 0.50933846
0.53986246 0.29335936 0.41381139
0.57354450 0.36494022 0.30119875
0.53692831 0.40882230 0.58814111
0.56171459 0.29042831 0.58916573
0.61491266 0.43180146 0.67606769
0.63706129 0.35758652 0.67863444
0.63757103 0.26702234 0.29335620
0.62177106 0.21497919 0.37647370
position of ions in cartesian coordinates (Angst):
6.15887220 10.62043840 4.61932485
7.69666710 7.97344060 3.97295760
3.78136770 9.14178720 3.18276930
19.67993760 12.77345660 7.51123245
16.81973430 11.58553100 7.73915865
18.13936650 15.53209080 7.56058560
7.76198520 9.83228680 4.06182165
4.73649030 10.73314360 3.43415070
10.55779500 10.86288600 5.20338450
13.17098970 9.45548120 5.09828865
11.02483980 8.50178060 7.06573185
18.48427890 11.47491980 6.89315910
19.55007210 14.49956000 6.85273545
19.41158820 8.44016400 6.81835305
17.51502630 6.39333600 5.70683070
17.23237890 7.24046480 8.49751905
8.10198390 10.32503720 2.50638765
9.04016430 10.22581640 5.04085215
5.42150220 11.19801800 1.99201560
3.71664120 11.93930740 3.95237985
18.21624180 11.67865160 5.25266610
19.17827790 10.01416920 7.19923200
19.44467760 14.25317360 5.19239400
20.95319910 15.41324280 7.02192705
11.60976480 9.61833280 5.82262020
10.03933260 9.16007080 8.33019885
13.83276090 11.03839320 5.17826910
18.08058690 7.36309120 7.01322795
18.50581710 7.71775580 9.88274805
18.34958370 5.11891520 5.00483385
5.82387270 10.03925920 5.48808225
6.44883420 11.63411440 4.94429445
7.44555120 10.89629120 2.04393405
7.52536650 7.43050580 4.90978695
8.63585100 7.54689180 3.58909665
6.89781660 7.66893460 3.28373820
3.01216290 9.31950480 2.40631590
3.28497240 8.81010000 4.11191670
4.45143180 8.33646040 2.83189560
4.85055900 11.74512120 1.39636515
2.84226030 11.66404200 4.29768675
11.04480030 11.27178720 3.90672480
10.49655810 11.99436020 6.09900330
13.88616270 8.43167000 5.87704620
13.23371700 9.09359540 3.69147045
10.10313870 7.52480940 6.41550090
12.20546820 7.77452600 7.60740735
9.12109830 9.50026560 8.09736825
10.46247690 9.88059620 8.95205715
14.60376540 11.36659720 4.56192945
13.92613380 11.57823700 6.01038420
19.58301030 12.78037100 8.60518140
20.72775720 12.49074380 7.30248045
18.71099250 12.44509120 4.85389305
16.70685990 11.48042580 8.83655685
16.27056720 10.76718520 7.24687410
16.31358930 12.53022360 7.44580770
18.11658330 16.52656920 7.07708895
18.18979800 15.65954300 8.65959555
17.17023840 15.06057740 7.33948275
19.71307110 14.99380020 4.60594365
20.99469750 16.03067300 7.73570040
19.71902460 8.33037200 5.31595065
20.59925310 8.03926580 7.64007690
16.19587380 5.86718720 6.20717085
17.20633500 7.29880440 4.51798125
16.10784930 8.17644600 8.82211665
16.85143770 5.80856620 8.83748595
18.44737980 8.63602920 10.14101535
19.11183870 7.15173040 10.17951660
19.12713090 5.34044680 4.40034300
18.65313180 4.29958380 5.64710550
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2380
Maximum index for augmentation-charges 1419 (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) : 0.1451073E+04 (-0.4419976E+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 = 13933.51965611
-Hartree energ DENC = -19448.16272711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76602636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02571825
eigenvalues EBANDS = -1103.92608044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.07254535 eV
energy without entropy = 1451.04682710 energy(sigma->0) = 1451.06397260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225473E+04 (-0.1146929E+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 = 13933.51965611
-Hartree energ DENC = -19448.16272711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76602636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03385649
eigenvalues EBANDS = -2329.40710188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.59966216 eV
energy without entropy = 225.56580566 energy(sigma->0) = 225.58837666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876047E+03 (-0.5843026E+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 = 13933.51965611
-Hartree energ DENC = -19448.16272711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76602636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03273437
eigenvalues EBANDS = -2917.01066543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.00502352 eV
energy without entropy = -362.03775789 energy(sigma->0) = -362.01593497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7035567E+02 (-0.7009605E+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 = 13933.51965611
-Hartree energ DENC = -19448.16272711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76602636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04043395
eigenvalues EBANDS = -2987.37403134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.36068985 eV
energy without entropy = -432.40112380 energy(sigma->0) = -432.37416783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1608525E+01 (-0.1605430E+01)
number of electron 183.9999995 magnetization
augmentation part 8.3212353 magnetization
Broyden mixing:
rms(total) = 0.42922E+01 rms(broyden)= 0.42898E+01
rms(prec ) = 0.44544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -19448.16272711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76602636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04091743
eigenvalues EBANDS = -2988.98303936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.96921438 eV
energy without entropy = -434.01013181 energy(sigma->0) = -433.98285352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4680903E+02 (-0.1529539E+02)
number of electron 183.9999997 magnetization
augmentation part 6.3943854 magnetization
Broyden mixing:
rms(total) = 0.20973E+01 rms(broyden)= 0.20965E+01
rms(prec ) = 0.21351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -19879.87539078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26941365
PAW double counting = 10127.15931282 -9981.69658705
entropy T*S EENTRO = 0.01173304
eigenvalues EBANDS = -2530.79002764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16018427 eV
energy without entropy = -387.17191731 energy(sigma->0) = -387.16409528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3473019E+01 (-0.1282579E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1086227 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10510E+01
rms(prec ) = 0.10761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20019.59933801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37571412
PAW double counting = 15006.40592570 -14861.65384454
entropy T*S EENTRO = 0.01162022
eigenvalues EBANDS = -2394.98860462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68716542 eV
energy without entropy = -383.69878564 energy(sigma->0) = -383.69103883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483305E+01 (-0.1807604E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1969692 magnetization
Broyden mixing:
rms(total) = 0.42089E+00 rms(broyden)= 0.42086E+00
rms(prec ) = 0.43945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.3108 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20093.34343966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42613797
PAW double counting = 17262.12794442 -17117.60739408
entropy T*S EENTRO = 0.01176907
eigenvalues EBANDS = -2323.58023981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20386038 eV
energy without entropy = -382.21562945 energy(sigma->0) = -382.20778341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5749372E+00 (-0.5891358E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1657588 magnetization
Broyden mixing:
rms(total) = 0.87224E-01 rms(broyden)= 0.87171E-01
rms(prec ) = 0.10752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
2.2641 1.0555 1.0555 1.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20179.19657168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75818834
PAW double counting = 18972.87540516 -18828.66762855
entropy T*S EENTRO = 0.01183572
eigenvalues EBANDS = -2241.17151387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.62892318 eV
energy without entropy = -381.64075890 energy(sigma->0) = -381.63286842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5181336E-01 (-0.9127283E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1559042 magnetization
Broyden mixing:
rms(total) = 0.61677E-01 rms(broyden)= 0.61663E-01
rms(prec ) = 0.78234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
0.9056 1.1205 1.1205 2.0115 2.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20201.85199217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24556674
PAW double counting = 18982.39395352 -18838.11759476
entropy T*S EENTRO = 0.01189744
eigenvalues EBANDS = -2219.02030230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57710982 eV
energy without entropy = -381.58900726 energy(sigma->0) = -381.58107563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3044127E-01 (-0.1618717E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1572484 magnetization
Broyden mixing:
rms(total) = 0.31298E-01 rms(broyden)= 0.31294E-01
rms(prec ) = 0.47819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.4449 2.4449 1.1132 1.1132 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20221.82380152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57289143
PAW double counting = 18970.34894764 -18825.99424830
entropy T*S EENTRO = 0.01201928
eigenvalues EBANDS = -2199.42383878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54666855 eV
energy without entropy = -381.55868783 energy(sigma->0) = -381.55067497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1579991E-01 (-0.1577900E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1545032 magnetization
Broyden mixing:
rms(total) = 0.18951E-01 rms(broyden)= 0.18947E-01
rms(prec ) = 0.31004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.0552 2.5060 0.9633 1.1261 1.1261 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20244.09173706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97050992
PAW double counting = 18968.09901058 -18823.70159025
entropy T*S EENTRO = 0.01222088
eigenvalues EBANDS = -2177.58064442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53086864 eV
energy without entropy = -381.54308952 energy(sigma->0) = -381.53494227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2650327E-02 (-0.1187146E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1514373 magnetization
Broyden mixing:
rms(total) = 0.13530E-01 rms(broyden)= 0.13525E-01
rms(prec ) = 0.21217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
3.4033 2.4898 1.3783 1.3783 1.0443 1.0443 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20259.62102277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16638711
PAW double counting = 18945.20917546 -18800.79064028
entropy T*S EENTRO = 0.01253876
eigenvalues EBANDS = -2162.27131896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53351897 eV
energy without entropy = -381.54605773 energy(sigma->0) = -381.53769855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1360775E-01 (-0.6777128E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1496551 magnetization
Broyden mixing:
rms(total) = 0.10684E-01 rms(broyden)= 0.10677E-01
rms(prec ) = 0.14802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
3.8969 2.4191 2.1621 1.1668 1.1668 0.9585 0.9585 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20271.31772390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25515858
PAW double counting = 18928.73451486 -18784.30866700
entropy T*S EENTRO = 0.01309130
eigenvalues EBANDS = -2150.68486226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54712672 eV
energy without entropy = -381.56021802 energy(sigma->0) = -381.55149049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1142191E-01 (-0.3182424E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1506260 magnetization
Broyden mixing:
rms(total) = 0.54753E-02 rms(broyden)= 0.54701E-02
rms(prec ) = 0.82271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
5.1630 2.5423 2.4795 1.1337 1.1337 1.1255 1.1255 1.0589 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20278.96652932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29777267
PAW double counting = 18924.21418162 -18779.78547378
entropy T*S EENTRO = 0.01396599
eigenvalues EBANDS = -2143.09382751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55854863 eV
energy without entropy = -381.57251461 energy(sigma->0) = -381.56320396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7284663E-02 (-0.1053368E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1508401 magnetization
Broyden mixing:
rms(total) = 0.57122E-02 rms(broyden)= 0.57076E-02
rms(prec ) = 0.71969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
5.5051 2.6666 2.4467 1.0345 1.0345 1.0870 1.0870 1.0790 1.0790 1.0543
0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20283.33684569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31389019
PAW double counting = 18922.21345255 -18777.78211631
entropy T*S EENTRO = 0.01513108
eigenvalues EBANDS = -2138.75070682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.56583329 eV
energy without entropy = -381.58096437 energy(sigma->0) = -381.57087699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4634261E-02 (-0.6372028E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1505078 magnetization
Broyden mixing:
rms(total) = 0.58929E-02 rms(broyden)= 0.58853E-02
rms(prec ) = 0.73547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
5.5910 2.6647 2.4448 1.0522 1.0522 1.0957 1.0957 1.0967 1.0967 1.0237
0.8326 0.5497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20284.39190139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31299251
PAW double counting = 18925.15276695 -18780.72126469
entropy T*S EENTRO = 0.01662653
eigenvalues EBANDS = -2137.70104918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57046755 eV
energy without entropy = -381.58709408 energy(sigma->0) = -381.57600973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9306292E-03 (-0.1114602E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1505424 magnetization
Broyden mixing:
rms(total) = 0.56903E-02 rms(broyden)= 0.56898E-02
rms(prec ) = 0.70342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
5.5969 2.6652 2.4474 1.0691 1.0691 1.1091 1.1091 1.1002 1.1002 1.0095
0.8416 0.7948 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20284.34485476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31439158
PAW double counting = 18923.97857180 -18779.54689174
entropy T*S EENTRO = 0.01599809
eigenvalues EBANDS = -2137.74811361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.56953692 eV
energy without entropy = -381.58553501 energy(sigma->0) = -381.57486962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6778141E-03 (-0.3243425E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1504763 magnetization
Broyden mixing:
rms(total) = 0.52648E-02 rms(broyden)= 0.52645E-02
rms(prec ) = 0.65660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
5.8719 1.5121 2.7781 2.4151 1.2938 1.2938 1.1960 1.0966 1.0966 0.9889
0.9889 0.8026 0.8188 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20284.44773965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31471336
PAW double counting = 18924.86180388 -18780.43039735
entropy T*S EENTRO = 0.01565483
eigenvalues EBANDS = -2137.64561153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57021474 eV
energy without entropy = -381.58586957 energy(sigma->0) = -381.57543301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6893015E-02 (-0.6795238E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1500279 magnetization
Broyden mixing:
rms(total) = 0.39014E-02 rms(broyden)= 0.38956E-02
rms(prec ) = 0.47200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
6.6636 1.8346 3.2985 2.3506 2.3506 1.0837 1.0837 1.2052 1.2052 0.9265
0.9265 0.9240 0.9240 0.8244 0.7130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20285.42471215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31027436
PAW double counting = 18931.67614154 -18787.24592226
entropy T*S EENTRO = 0.01408070
eigenvalues EBANDS = -2136.66833164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57710775 eV
energy without entropy = -381.59118845 energy(sigma->0) = -381.58180132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6006037E-02 (-0.9719103E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1501653 magnetization
Broyden mixing:
rms(total) = 0.64909E-02 rms(broyden)= 0.64887E-02
rms(prec ) = 0.68904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
6.7077 1.9289 3.3161 2.3552 2.3552 1.1173 1.1173 1.1879 1.1879 0.9136
0.9136 1.0039 0.8892 0.7997 0.7735 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.18043046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29939420
PAW double counting = 18936.19043841 -18791.75943183
entropy T*S EENTRO = 0.01289443
eigenvalues EBANDS = -2135.90734025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58311379 eV
energy without entropy = -381.59600822 energy(sigma->0) = -381.58741193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7042375E-03 (-0.2092397E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1501914 magnetization
Broyden mixing:
rms(total) = 0.85410E-02 rms(broyden)= 0.85405E-02
rms(prec ) = 0.89197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
6.6844 1.9777 3.3166 2.3371 2.3371 1.1065 1.1065 1.1985 1.1985 0.8888
0.8888 0.9760 0.9760 0.7751 0.7751 0.3526 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.15831629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29789269
PAW double counting = 18935.66320274 -18791.23198698
entropy T*S EENTRO = 0.01248962
eigenvalues EBANDS = -2135.92846151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58381803 eV
energy without entropy = -381.59630764 energy(sigma->0) = -381.58798123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2146342E-04 (-0.2423150E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1501956 magnetization
Broyden mixing:
rms(total) = 0.87034E-02 rms(broyden)= 0.87033E-02
rms(prec ) = 0.90937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
6.7623 3.3451 2.0704 2.3297 2.3297 1.2024 1.2024 1.1117 1.1117 0.9150
0.9150 0.9694 0.9694 0.8377 0.7291 0.5051 0.5051 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.15024938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29794919
PAW double counting = 18935.60100608 -18791.16985596
entropy T*S EENTRO = 0.01243676
eigenvalues EBANDS = -2135.93648788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58383949 eV
energy without entropy = -381.59627625 energy(sigma->0) = -381.58798508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1464352E-03 (-0.1715393E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1501631 magnetization
Broyden mixing:
rms(total) = 0.89352E-02 rms(broyden)= 0.89352E-02
rms(prec ) = 0.93538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
6.9329 3.4375 1.7526 1.7526 2.3699 2.3699 1.1357 1.1357 1.1570 1.1570
0.9790 0.9790 0.9766 0.9766 0.8499 0.7494 0.5536 0.5536 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.14443237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29779852
PAW double counting = 18935.33479399 -18790.90369065
entropy T*S EENTRO = 0.01227491
eigenvalues EBANDS = -2135.94209203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58398593 eV
energy without entropy = -381.59626084 energy(sigma->0) = -381.58807756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7931727E-04 (-0.5197798E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1502247 magnetization
Broyden mixing:
rms(total) = 0.78809E-02 rms(broyden)= 0.78798E-02
rms(prec ) = 0.82494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
6.9837 3.4613 2.0848 2.0848 2.3737 2.3737 1.1753 1.1753 1.1604 1.1604
1.0374 1.0374 0.9516 0.9516 0.8680 0.6914 0.6684 0.6684 0.5046 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.40095313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29767427
PAW double counting = 18936.54008127 -18792.10848712
entropy T*S EENTRO = 0.01380897
eigenvalues EBANDS = -2135.68755122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58406524 eV
energy without entropy = -381.59787421 energy(sigma->0) = -381.58866823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3347110E-03 (-0.5510599E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1500506 magnetization
Broyden mixing:
rms(total) = 0.82883E-02 rms(broyden)= 0.82847E-02
rms(prec ) = 0.87494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
7.0767 3.4628 2.3761 2.3761 2.3989 2.3989 1.0802 1.0802 1.1870 1.1870
1.1380 1.1380 0.9921 0.8662 0.8662 0.7869 0.7869 0.6209 0.5544 0.5135
0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.55760287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29766189
PAW double counting = 18936.06772739 -18791.63603861
entropy T*S EENTRO = 0.01542897
eigenvalues EBANDS = -2135.53293844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58439995 eV
energy without entropy = -381.59982893 energy(sigma->0) = -381.58954295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.6555794E-04 (-0.2059271E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1498710 magnetization
Broyden mixing:
rms(total) = 0.10503E-01 rms(broyden)= 0.10495E-01
rms(prec ) = 0.11355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
7.0527 3.5269 1.9576 1.9576 2.3614 2.3614 0.6847 1.1011 1.1011 1.1520
1.1520 1.1799 1.1799 0.9880 0.9880 0.8244 0.8244 0.7241 0.7241 0.6286
0.4719 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.69100308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29804990
PAW double counting = 18935.39898395 -18790.96721049
entropy T*S EENTRO = 0.01738842
eigenvalues EBANDS = -2135.40190480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58433440 eV
energy without entropy = -381.60172282 energy(sigma->0) = -381.59013054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4955377E-03 (-0.1917392E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1499476 magnetization
Broyden mixing:
rms(total) = 0.57516E-02 rms(broyden)= 0.57424E-02
rms(prec ) = 0.61805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
7.3670 3.8274 1.8713 2.4180 2.4180 1.5546 1.5546 1.1857 1.1857 1.1682
1.1682 1.1835 1.1149 1.0048 1.0048 0.8651 0.8651 0.7177 0.7177 0.6213
0.6213 0.4653 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.58532111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29737163
PAW double counting = 18935.64900693 -18791.21744630
entropy T*S EENTRO = 0.01507246
eigenvalues EBANDS = -2135.50487525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58482993 eV
energy without entropy = -381.59990239 energy(sigma->0) = -381.58985409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1472966E-02 (-0.2158955E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1499518 magnetization
Broyden mixing:
rms(total) = 0.46829E-02 rms(broyden)= 0.46788E-02
rms(prec ) = 0.50287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
7.5992 4.1511 2.2184 2.4749 2.4749 1.5724 1.5724 1.2644 1.2644 1.2955
1.2955 1.1379 1.1379 0.9112 0.9112 0.7783 0.7783 0.9153 0.8267 0.7510
0.7510 0.5759 0.4683 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.65305561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29489343
PAW double counting = 18936.10893960 -18791.67733164
entropy T*S EENTRO = 0.01412362
eigenvalues EBANDS = -2135.43523401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58630290 eV
energy without entropy = -381.60042652 energy(sigma->0) = -381.59101077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1142838E-02 (-0.1685623E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1500442 magnetization
Broyden mixing:
rms(total) = 0.36851E-02 rms(broyden)= 0.36813E-02
rms(prec ) = 0.39898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
7.7939 4.2782 2.3924 2.5607 2.5607 1.5042 1.5042 1.4529 1.4529 1.2179
1.2179 0.9497 0.9497 1.1162 1.1162 0.7633 0.7633 0.9920 0.8634 0.8634
0.7681 0.7681 0.5949 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.61357882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29196885
PAW double counting = 18935.84134431 -18791.40961738
entropy T*S EENTRO = 0.01301648
eigenvalues EBANDS = -2135.47194089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58744574 eV
energy without entropy = -381.60046222 energy(sigma->0) = -381.59178456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7152550E-03 (-0.3492974E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1500826 magnetization
Broyden mixing:
rms(total) = 0.46223E-02 rms(broyden)= 0.46213E-02
rms(prec ) = 0.50768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.8229 4.4414 2.4555 2.5988 2.5988 1.4624 1.4624 1.4795 1.4795 1.0243
1.0243 1.1876 1.1876 0.9877 0.9877 1.0795 1.0795 1.0262 0.7752 0.7752
0.7948 0.7948 0.6743 0.5312 0.4635 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.54015453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29100944
PAW double counting = 18935.19257464 -18790.76074379
entropy T*S EENTRO = 0.01221363
eigenvalues EBANDS = -2135.54442209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58816099 eV
energy without entropy = -381.60037462 energy(sigma->0) = -381.59223220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4507815E-03 (-0.2545845E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1500954 magnetization
Broyden mixing:
rms(total) = 0.63983E-02 rms(broyden)= 0.63980E-02
rms(prec ) = 0.69833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
7.8072 4.4485 2.4720 2.5928 2.5928 1.4487 1.4487 1.5848 1.5848 0.9875
0.9875 1.1938 1.1938 1.0981 1.0981 0.9766 0.9766 1.0010 0.7752 0.7752
0.8159 0.8159 0.6478 0.4579 0.4579 0.4386 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.47796535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29066131
PAW double counting = 18934.95229164 -18790.52063448
entropy T*S EENTRO = 0.01194510
eigenvalues EBANDS = -2135.60627171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58861177 eV
energy without entropy = -381.60055688 energy(sigma->0) = -381.59259347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1154116E-03 (-0.4593297E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1500351 magnetization
Broyden mixing:
rms(total) = 0.69378E-02 rms(broyden)= 0.69377E-02
rms(prec ) = 0.75525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
7.8056 4.4473 2.4727 2.5924 2.5924 1.4480 1.4480 1.5870 1.5870 0.9876
0.9876 1.1921 1.1921 1.0985 1.0985 0.9778 0.9778 1.0015 0.7752 0.7752
0.8157 0.8157 0.6479 0.0123 0.4580 0.4580 0.4423 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.46155570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29076998
PAW double counting = 18934.94455468 -18790.51298292
entropy T*S EENTRO = 0.01188488
eigenvalues EBANDS = -2135.62275982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58872719 eV
energy without entropy = -381.60061207 energy(sigma->0) = -381.59268881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.4558156E-04 (-0.6572996E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1500476 magnetization
Broyden mixing:
rms(total) = 0.68979E-02 rms(broyden)= 0.68979E-02
rms(prec ) = 0.74816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
7.7960 4.4493 2.4634 2.5980 2.5980 1.4505 1.4505 1.6551 1.6551 0.9850
0.9850 1.1494 1.1494 1.0889 1.0889 0.9856 0.9856 1.0144 0.7817 0.7817
0.8291 0.8291 0.3551 0.6560 0.4608 0.4608 0.4809 0.3374 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.47834421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29082002
PAW double counting = 18934.94489079 -18790.51330345
entropy T*S EENTRO = 0.01192060
eigenvalues EBANDS = -2135.60602706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58868160 eV
energy without entropy = -381.60060220 energy(sigma->0) = -381.59265514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1255668E-04 (-0.3675764E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1500460 magnetization
Broyden mixing:
rms(total) = 0.67320E-02 rms(broyden)= 0.67320E-02
rms(prec ) = 0.72908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
8.0278 4.9638 2.1560 2.1560 2.7106 2.5602 1.4000 1.4000 1.8044 1.8044
0.9594 0.9594 1.2458 1.2458 1.0891 1.0891 1.0721 1.0721 0.7947 0.7947
0.8958 0.7258 0.7258 0.8039 0.7257 0.5681 0.4749 0.4749 0.4741 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.49661612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29097668
PAW double counting = 18934.77630788 -18790.34473069
entropy T*S EENTRO = 0.01195142
eigenvalues EBANDS = -2135.58791994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58866905 eV
energy without entropy = -381.60062047 energy(sigma->0) = -381.59265285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1546756E-03 (-0.4102660E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1501037 magnetization
Broyden mixing:
rms(total) = 0.49420E-02 rms(broyden)= 0.49416E-02
rms(prec ) = 0.52894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
8.1980 5.0947 2.7090 2.7090 2.8266 2.4888 1.9997 1.3685 1.3685 0.9369
0.9369 1.3030 1.3030 1.2647 1.1063 1.1063 1.1035 1.1035 0.8614 0.8614
0.8963 0.8205 0.7057 0.7057 0.6511 0.6511 0.5205 0.4632 0.4632 0.4379
0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.71056171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29180458
PAW double counting = 18933.65206762 -18789.22055817
entropy T*S EENTRO = 0.01277077
eigenvalues EBANDS = -2135.37539918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58851437 eV
energy without entropy = -381.60128514 energy(sigma->0) = -381.59277129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2275159E-03 (-0.5990211E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1500998 magnetization
Broyden mixing:
rms(total) = 0.55745E-02 rms(broyden)= 0.55712E-02
rms(prec ) = 0.59101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
8.2006 5.0953 2.7417 2.7417 2.8228 2.4873 2.0129 1.3665 1.3665 0.9229
0.9229 1.3140 1.3140 1.1091 1.1091 1.2284 1.1027 1.1027 0.8685 0.8685
0.8932 0.8254 0.6946 0.6946 0.6485 0.6485 0.0824 0.5049 0.4493 0.4493
0.4433 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.86636037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29233188
PAW double counting = 18933.22778311 -18788.79616429
entropy T*S EENTRO = 0.01440222
eigenvalues EBANDS = -2135.22164112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58828686 eV
energy without entropy = -381.60268908 energy(sigma->0) = -381.59308760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4012577E-04 (-0.1793348E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1500586 magnetization
Broyden mixing:
rms(total) = 0.41991E-02 rms(broyden)= 0.41984E-02
rms(prec ) = 0.45477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
8.2374 5.1412 2.6559 2.6559 2.8731 2.4584 2.1449 1.3697 1.3697 1.3320
1.3320 0.9118 0.9118 1.1264 1.1264 1.1124 1.1124 1.0755 0.9053 0.9053
0.8691 0.8691 0.2407 0.7065 0.7065 0.6804 0.5848 0.4781 0.4781 0.4474
0.4474 0.4327 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.85450277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29230931
PAW double counting = 18933.18958484 -18788.75797717
entropy T*S EENTRO = 0.01422254
eigenvalues EBANDS = -2135.23332545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58832698 eV
energy without entropy = -381.60254952 energy(sigma->0) = -381.59306783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9811007E-04 (-0.1834971E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1500552 magnetization
Broyden mixing:
rms(total) = 0.36689E-02 rms(broyden)= 0.36683E-02
rms(prec ) = 0.39676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
8.2779 5.1700 2.4309 2.4309 2.8812 2.4769 2.0998 1.3796 1.3796 0.6047
1.4359 1.1749 1.1749 1.1302 1.1302 1.1467 1.1467 0.8931 0.8931 0.9197
0.9197 0.8698 0.8698 0.6907 0.6907 0.5534 0.5534 0.6185 0.6185 0.5823
0.4512 0.4512 0.4494 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.81575783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29211532
PAW double counting = 18933.37907379 -18788.94744667
entropy T*S EENTRO = 0.01368878
eigenvalues EBANDS = -2135.27146020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58842509 eV
energy without entropy = -381.60211387 energy(sigma->0) = -381.59298802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1159293E-03 (-0.5205862E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1501016 magnetization
Broyden mixing:
rms(total) = 0.36667E-02 rms(broyden)= 0.36662E-02
rms(prec ) = 0.39572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
8.3261 5.3349 2.1561 2.1561 2.9218 2.4538 2.3517 1.3924 1.3924 1.0186
1.3911 1.3911 1.2306 1.2306 1.1287 1.1287 0.8950 0.8950 0.7195 0.7195
1.0265 0.8346 0.8346 0.8745 0.8745 0.6484 0.6484 0.6711 0.6711 0.6474
0.5813 0.4532 0.4532 0.4449 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.77033446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29157224
PAW double counting = 18933.64832035 -18789.21658741
entropy T*S EENTRO = 0.01323506
eigenvalues EBANDS = -2135.31610852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58854102 eV
energy without entropy = -381.60177608 energy(sigma->0) = -381.59295271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1147102E-03 (-0.3467589E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1501332 magnetization
Broyden mixing:
rms(total) = 0.46153E-02 rms(broyden)= 0.46152E-02
rms(prec ) = 0.48722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
8.3571 5.3994 2.9281 2.0093 2.5730 2.2913 1.5479 1.5479 1.4070 1.4070
1.3936 1.3936 1.2397 1.2397 1.1165 1.1165 0.9650 0.9650 0.7691 0.7691
1.0057 0.8864 0.8864 0.7667 0.7667 0.7659 0.7659 0.6140 0.6140 0.6045
0.5519 0.5519 0.4574 0.4574 0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.78372774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29173588
PAW double counting = 18933.73225212 -18789.30054340
entropy T*S EENTRO = 0.01319946
eigenvalues EBANDS = -2135.30293376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58865573 eV
energy without entropy = -381.60185519 energy(sigma->0) = -381.59305555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7768282E-04 (-0.1170477E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1501274 magnetization
Broyden mixing:
rms(total) = 0.48086E-02 rms(broyden)= 0.48085E-02
rms(prec ) = 0.50570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
8.3896 5.4818 2.3541 2.9555 2.5461 2.2674 1.4565 1.4565 1.3272 1.3272
1.4183 1.4183 1.2256 1.2256 1.1300 1.1300 0.9665 0.9665 1.1575 1.1150
1.1150 0.8944 0.8944 0.7553 0.7553 0.7557 0.7557 0.6367 0.6367 0.6284
0.6284 0.6140 0.5676 0.4480 0.4480 0.4514 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.75998352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29165640
PAW double counting = 18933.87143067 -18789.43973018
entropy T*S EENTRO = 0.01292301
eigenvalues EBANDS = -2135.32639150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58873341 eV
energy without entropy = -381.60165642 energy(sigma->0) = -381.59304108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1966830E-03 (-0.1479912E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1501063 magnetization
Broyden mixing:
rms(total) = 0.57337E-02 rms(broyden)= 0.57334E-02
rms(prec ) = 0.60508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
8.4416 5.6201 2.4161 3.0338 2.3461 2.3461 1.4712 1.4712 1.2406 1.2406
1.6145 1.6145 1.4379 1.4379 1.1483 1.1483 0.9768 0.9768 1.1814 1.1081
1.1081 0.9093 0.9093 0.7759 0.7759 0.7447 0.7447 0.6154 0.6154 0.7214
0.7214 0.5659 0.5740 0.5740 0.4486 0.4486 0.4507 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.67818137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29141148
PAW double counting = 18934.33695077 -18789.90531551
entropy T*S EENTRO = 0.01233163
eigenvalues EBANDS = -2135.40748880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58893010 eV
energy without entropy = -381.60126173 energy(sigma->0) = -381.59304064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1450622E-03 (-0.1212079E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1501344 magnetization
Broyden mixing:
rms(total) = 0.70389E-02 rms(broyden)= 0.70388E-02
rms(prec ) = 0.74336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
8.4620 5.6229 2.4218 3.0270 2.3365 2.3365 1.4727 1.4727 1.7551 1.7551
1.2308 1.2308 1.4055 1.4055 1.1597 1.1597 0.9672 0.9672 1.1624 1.1137
1.1137 0.9019 0.9019 0.7796 0.7796 0.7669 0.7669 0.7332 0.7332 0.6092
0.6092 0.5673 0.5587 0.5587 0.1865 0.4485 0.4485 0.4518 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.63999887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29136300
PAW double counting = 18934.56326538 -18790.13166880
entropy T*S EENTRO = 0.01211630
eigenvalues EBANDS = -2135.44551388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58907516 eV
energy without entropy = -381.60119146 energy(sigma->0) = -381.59311392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1021274E-04 (-0.2430353E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1501246 magnetization
Broyden mixing:
rms(total) = 0.77808E-02 rms(broyden)= 0.77807E-02
rms(prec ) = 0.81545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
8.4580 5.6427 2.4238 3.0486 2.3447 2.2907 1.4744 1.4744 1.2264 1.2264
1.7214 1.7214 1.4354 1.4354 1.1748 1.1748 1.1461 1.1169 1.1169 0.9677
0.9677 0.8938 0.8938 0.8063 0.8063 0.7376 0.7376 0.7346 0.7346 0.6076
0.6076 0.2262 0.2262 0.5684 0.5640 0.5640 0.4526 0.4526 0.4477 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.63950194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29134650
PAW double counting = 18934.59765201 -18790.16604676
entropy T*S EENTRO = 0.01211025
eigenvalues EBANDS = -2135.44600715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58908537 eV
energy without entropy = -381.60119562 energy(sigma->0) = -381.59312212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) : 0.1049741E-05 (-0.6857767E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1501246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13933.51965611
-Hartree energ DENC = -20286.63972807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29135046
PAW double counting = 18934.59893420 -18790.16732731
entropy T*S EENTRO = 0.01211104
eigenvalues EBANDS = -2135.44578635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58908432 eV
energy without entropy = -381.60119536 energy(sigma->0) = -381.59312134
--------------------------------------------------------------------------------------------------------
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 -57.5568 2 -57.2264 3 -57.9667 4 -57.6725 5 -57.7152
6 -58.0296 7 -92.9995 8 -93.4532 9 -92.9379 10 -92.6415
11 -92.7747 12 -93.3196 13 -93.6062 14 -93.3383 15 -92.9522
16 -93.3694 17 -79.2135 18 -79.6218 19 -80.3710 20 -80.2484
21 -79.5359 22 -80.0190 23 -80.4469 24 -80.2071 25 -71.8796
26 -72.3129 27 -72.1262 28 -72.4670 29 -71.7768 30 -72.7500
31 -41.7613 32 -41.6608 33 -43.2841 34 -41.0538 35 -40.9984
36 -41.1184 37 -41.7319 38 -41.7527 39 -41.6746 40 -44.4964
41 -44.5791 42 -39.8621 43 -40.0528 44 -39.6953 45 -39.9443
46 -39.4715 47 -39.9083 48 -43.0983 49 -42.7348 50 -42.5455
51 -43.0835 52 -41.8461 53 -41.7225 54 -43.4159 55 -41.4522
56 -41.4552 57 -41.4427 58 -41.7461 59 -41.8036 60 -41.7455
61 -44.6207 62 -44.9714 63 -39.7383 64 -39.8339 65 -39.8497
66 -39.5331 67 -40.3112 68 -40.0759 69 -43.2783 70 -44.7832
71 -43.4713 72 -42.8345
E-fermi : -4.6933 XC(G=0): -1.0454 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9861 2.00000
2 -24.9156 2.00000
3 -24.4632 2.00000
4 -24.3955 2.00000
5 -24.2435 2.00000
6 -23.8657 2.00000
7 -23.6759 2.00000
8 -23.3462 2.00000
9 -20.9231 2.00000
10 -20.5187 2.00000
11 -20.4604 2.00000
12 -20.3261 2.00000
13 -20.0371 2.00000
14 -19.4671 2.00000
15 -17.3013 2.00000
16 -17.1913 2.00000
17 -16.8346 2.00000
18 -16.6693 2.00000
19 -16.4776 2.00000
20 -16.1954 2.00000
21 -13.8235 2.00000
22 -13.5285 2.00000
23 -13.4191 2.00000
24 -13.2161 2.00000
25 -12.9548 2.00000
26 -12.7983 2.00000
27 -12.5636 2.00000
28 -12.4307 2.00000
29 -12.4240 2.00000
30 -12.1789 2.00000
31 -12.0838 2.00000
32 -11.7414 2.00000
33 -11.6321 2.00000
34 -11.5060 2.00000
35 -11.1491 2.00000
36 -10.9406 2.00000
37 -10.6855 2.00000
38 -10.5448 2.00000
39 -10.2227 2.00000
40 -10.2150 2.00000
41 -10.0115 2.00000
42 -9.9423 2.00000
43 -9.9232 2.00000
44 -9.8581 2.00000
45 -9.7860 2.00000
46 -9.5958 2.00000
47 -9.5285 2.00000
48 -9.5205 2.00000
49 -9.4763 2.00000
50 -9.4518 2.00000
51 -9.3181 2.00000
52 -9.1543 2.00000
53 -9.1366 2.00000
54 -9.1009 2.00000
55 -8.9350 2.00000
56 -8.8173 2.00000
57 -8.7519 2.00000
58 -8.6928 2.00000
59 -8.6547 2.00000
60 -8.5652 2.00000
61 -8.5275 2.00000
62 -8.4355 2.00000
63 -8.2448 2.00000
64 -8.1500 2.00000
65 -8.1005 2.00000
66 -8.0867 2.00000
67 -7.9712 2.00000
68 -7.8472 2.00000
69 -7.7982 2.00000
70 -7.7601 2.00000
71 -7.6556 2.00000
72 -7.4691 2.00000
73 -7.4367 2.00000
74 -7.3278 2.00000
75 -7.2968 2.00000
76 -7.0950 2.00000
77 -7.0383 2.00000
78 -6.8740 2.00000
79 -6.8330 2.00000
80 -6.7935 2.00000
81 -6.7650 2.00000
82 -6.6829 2.00000
83 -6.6771 2.00000
84 -6.4303 2.00000
85 -6.3654 2.00000
86 -6.1867 2.00000
87 -5.9543 2.00000
88 -5.9038 2.00000
89 -5.8821 2.00000
90 -5.4810 2.00000
91 -5.2183 2.00130
92 -4.8611 1.99870
93 -0.8126 -0.00000
94 -0.7798 -0.00000
95 -0.5195 -0.00000
96 -0.3862 -0.00000
97 -0.2552 -0.00000
98 -0.1205 -0.00000
99 -0.0877 -0.00000
100 -0.0710 -0.00000
101 0.1644 -0.00000
102 0.2028 -0.00000
103 0.2482 -0.00000
104 0.2847 -0.00000
105 0.3118 -0.00000
106 0.3553 -0.00000
107 0.4256 -0.00000
108 0.4707 -0.00000
109 0.5177 -0.00000
110 0.5660 -0.00000
111 0.6165 -0.00000
112 0.6277 -0.00000
113 0.6455 0.00000
114 0.6819 0.00000
115 0.7259 0.00000
116 0.7427 0.00000
117 0.7681 0.00000
118 0.7976 0.00000
119 0.8135 0.00000
120 0.8194 0.00000
121 0.8652 0.00000
122 0.9065 0.00000
123 0.9230 0.00000
124 0.9918 0.00000
125 1.0143 0.00000
126 1.0328 0.00000
127 1.0612 0.00000
128 1.1016 0.00000
129 1.1189 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
10.179 13.535 0.001 0.004 -0.000 -0.003 -0.011 0.001
13.535 17.998 0.001 0.005 -0.000 -0.004 -0.015 0.002
0.001 0.001 -4.315 0.002 -0.003 8.442 -0.004 0.006
0.004 0.005 0.002 -4.311 0.001 -0.004 8.436 -0.001
-0.000 -0.000 -0.003 0.001 -4.309 0.006 -0.001 8.431
-0.003 -0.004 8.442 -0.004 0.006 -18.653 0.007 -0.012
-0.011 -0.015 -0.004 8.436 -0.001 0.007 -18.641 0.002
0.001 0.002 0.006 -0.001 8.431 -0.012 0.002 -18.633
total augmentation occupancy for first ion, spin component: 1
7.348 -3.128 0.068 0.201 -0.010 0.009 0.032 -0.001
-3.128 1.360 -0.051 -0.163 0.007 -0.005 -0.018 0.000
0.068 -0.051 1.601 -0.003 -0.005 0.139 -0.004 0.007
0.201 -0.163 -0.003 1.598 0.004 -0.004 0.131 -0.001
-0.010 0.007 -0.005 0.004 1.611 0.007 -0.001 0.127
0.009 -0.005 0.139 -0.004 0.007 0.012 -0.001 0.001
0.032 -0.018 -0.004 0.131 -0.001 -0.001 0.011 -0.000
-0.001 0.000 0.007 -0.001 0.127 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 4962.08438 3752.83336 5218.58931 593.19775 -382.28771 1304.21447
Hartree 6981.48543 5835.94042 7469.55701 518.11067 -338.05326 1304.57067
E(xc) -724.03499 -724.16841 -724.03530 0.36107 -0.35139 -0.07069
Local -13938.53702-11566.62121-14658.99331 -1110.37131 701.57284 -2616.51593
n-local -67.38115 -61.63093 -65.08938 -2.48519 1.29196 -5.82007
augment 11.12842 9.83218 10.00697 -0.05368 1.34923 0.35551
Kinetic 2753.20276 2735.58444 2725.91138 -2.96208 18.94469 11.60810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2894226 -5.4674131 -11.2905783 -4.2027651 2.4663536 -1.6579442
in kB -1.6537003 -0.9733073 -2.0099454 -0.7481750 0.4390595 -0.2951467
external PRESSURE = -1.5456510 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
-----------------------------------------------------------------------------------------------
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0.373E+02 -.914E+00 -.304E+02 -.396E+02 0.276E+01 0.308E+02 0.231E+01 -.188E+01 -.788E+00 0.121E-01 -.400E-02 0.616E-02
0.149E+02 0.559E+02 -.269E+02 -.157E+02 -.582E+02 0.273E+02 0.731E+00 0.276E+01 -.766E+00 0.689E-02 0.648E-02 0.401E-02
-.935E+01 -.624E+02 -.586E+02 0.893E+01 0.735E+02 0.621E+02 0.704E+00 -.842E+01 -.225E+01 0.371E-02 -.384E-01 -.100E-01
-.742E+02 0.676E+02 -.568E+02 0.882E+02 -.805E+02 0.637E+02 -.759E+01 0.731E+01 -.371E+01 -.273E-01 0.262E-01 -.133E-01
-.723E+02 0.112E+02 0.623E+02 0.782E+02 -.955E+01 -.672E+02 -.563E+01 -.158E+01 0.453E+01 0.185E-02 0.906E-03 0.450E-03
-.317E+02 0.799E+02 -.284E+02 0.326E+02 -.828E+02 0.305E+02 -.155E+01 0.446E+01 -.339E+01 0.118E-02 0.370E-03 0.255E-02
-----------------------------------------------------------------------------------------------
0.411E+02 -.686E+02 -.486E+02 -.362E-12 -.398E-12 -.206E-12 -.412E+02 0.688E+02 0.483E+02 0.124E+00 -.180E+00 0.318E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15887 10.62044 4.61932 0.419036 -0.224518 0.050537
7.69667 7.97344 3.97296 -0.034144 -0.413647 0.107239
3.78137 9.14179 3.18277 -0.022925 0.092528 0.006821
19.67994 12.77346 7.51123 0.254927 0.179948 0.097731
16.81973 11.58553 7.73916 -0.282201 0.089939 -0.198541
18.13937 15.53209 7.56059 -0.077627 -0.083646 -0.180702
7.76199 9.83229 4.06182 0.526363 -0.262908 -0.776253
4.73649 10.73314 3.43415 0.179646 -0.201297 0.253157
10.55779 10.86289 5.20338 -0.344034 -1.088013 -0.140527
13.17099 9.45548 5.09829 0.138781 0.646996 0.673441
11.02484 8.50178 7.06573 -0.398069 -0.143656 -0.609217
18.48428 11.47492 6.89316 0.074569 0.480618 -0.335141
19.55007 14.49956 6.85274 0.187519 0.576654 -0.119936
19.41159 8.44016 6.81835 1.089323 0.049117 -0.663839
17.51503 6.39334 5.70683 -2.068363 1.229108 -1.086457
17.23238 7.24046 8.49752 2.121032 0.044119 3.800863
8.10198 10.32504 2.50639 -0.101963 0.390090 -0.010571
9.04016 10.22582 5.04085 -0.356548 0.253182 0.133303
5.42150 11.19802 1.99202 -0.525468 0.842115 -0.792027
3.71664 11.93931 3.95238 -0.636246 -0.027436 0.079515
18.21624 11.67865 5.25267 0.365505 0.271311 0.220570
19.17828 10.01417 7.19923 -0.399585 -0.044201 0.046344
19.44468 14.25317 5.19239 0.042277 0.429620 -0.177013
20.95320 15.41324 7.02193 -0.246518 -1.187525 -1.016561
11.60976 9.61833 5.82262 -0.355422 -0.392924 0.466730
10.03933 9.16007 8.33020 1.119728 0.807577 0.757347
13.83276 11.03839 5.17827 1.185646 0.536615 -1.456464
18.08059 7.36309 7.01323 -0.103099 0.135913 0.131005
18.50582 7.71776 9.88275 -8.817546 2.350871 -6.542372
18.34958 5.11892 5.00483 1.333441 -2.759272 1.452200
5.82387 10.03926 5.48808 -0.095728 0.123781 0.333958
6.44883 11.63411 4.94429 -0.253970 0.035896 0.124356
7.44555 10.89629 2.04393 0.178311 -0.369789 0.363772
7.52537 7.43051 4.90979 -0.128504 0.162940 0.284504
8.63585 7.54689 3.58910 0.057070 0.213475 -0.171103
6.89782 7.66893 3.28374 -0.063115 -0.034751 -0.133478
3.01216 9.31950 2.40632 0.082126 -0.160459 0.149384
3.28497 8.81010 4.11192 0.025030 -0.033906 -0.149313
4.45143 8.33646 2.83190 -0.149013 0.093918 0.050663
4.85056 11.74512 1.39637 0.528594 -0.500830 0.481114
2.84226 11.66404 4.29769 0.419664 0.171428 -0.206099
11.04480 11.27179 3.90672 0.299616 0.283490 -0.754065
10.49656 11.99436 6.09900 -0.127140 0.663550 0.614168
13.88616 8.43167 5.87705 0.184364 -0.403669 0.210946
13.23372 9.09360 3.69147 -0.106560 -0.191252 -0.698863
10.10314 7.52481 6.41550 0.023873 -0.088319 0.008841
12.20547 7.77453 7.60741 0.015120 0.161698 0.153551
9.12110 9.50027 8.09737 -0.607312 -0.010680 -0.307343
10.46248 9.88060 8.95206 -0.194309 -0.646167 -0.374806
14.60377 11.36660 4.56193 -0.668041 -0.554180 0.197791
13.92613 11.57824 6.01038 -0.205190 0.241901 1.076720
19.58301 12.78037 8.60518 0.030866 0.075320 0.208379
20.72776 12.49074 7.30248 -0.072698 -0.191861 -0.045872
18.71099 12.44509 4.85389 -0.382177 -0.468518 0.382811
16.70686 11.48043 8.83656 0.353051 -0.091610 -0.339740
16.27057 10.76719 7.24687 -0.354477 -0.018792 0.146506
16.31359 12.53022 7.44581 0.158398 -0.250844 0.037688
18.11658 16.52657 7.07709 0.055915 -0.093364 0.167337
18.18980 15.65954 8.65960 0.103789 0.003511 -0.244631
17.17024 15.06058 7.33948 -0.046986 -0.050781 0.019130
19.71307 14.99380 4.60594 -0.150956 -0.390419 0.375892
20.99470 16.03067 7.73570 0.046120 0.876337 1.022425
19.71902 8.33037 5.31595 -0.032109 0.023641 0.587446
20.59925 8.03927 7.64008 -0.169663 -0.054463 -0.181250
16.19587 5.86719 6.20717 0.225509 -0.082842 0.064770
17.20633 7.29880 4.51798 0.217369 -0.228853 0.408087
16.10785 8.17645 8.82212 0.083908 -0.040074 -0.437997
16.85144 5.80857 8.83749 0.015024 0.451532 -0.379511
18.44738 8.63603 10.14102 0.293619 2.707820 1.237653
19.11184 7.15173 10.17952 6.427472 -5.531982 3.243492
19.12713 5.34045 4.40034 0.344697 0.073654 -0.363594
18.65313 4.29958 5.64711 -0.629595 1.547235 -1.334901
-----------------------------------------------------------------------------------
total drift: 0.004115 0.020425 0.018273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.5890843216 eV
energy without entropy= -381.6011953621 energy(sigma->0) = -381.59312134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.187
2 0.674 1.508 0.017 2.199
3 0.670 1.498 0.017 2.185
4 0.673 1.500 0.013 2.187
5 0.670 1.497 0.017 2.184
6 0.670 1.495 0.017 2.183
7 0.665 0.953 0.329 1.948
8 0.674 0.968 0.327 1.969
9 0.682 0.986 0.275 1.944
10 0.683 1.008 0.252 1.943
11 0.679 0.976 0.229 1.884
12 0.664 0.954 0.330 1.948
13 0.671 0.947 0.308 1.927
14 0.672 0.958 0.278 1.907
15 0.681 1.006 0.261 1.948
16 0.678 0.923 0.197 1.798
17 1.242 2.944 0.010 4.196
18 1.233 2.972 0.004 4.210
19 1.244 2.941 0.010 4.195
20 1.245 2.939 0.010 4.195
21 1.243 2.933 0.010 4.186
22 1.236 2.977 0.005 4.218
23 1.242 2.943 0.010 4.194
24 1.245 2.954 0.011 4.209
25 0.973 2.201 0.006 3.180
26 0.971 2.213 0.015 3.199
27 0.967 2.240 0.014 3.221
28 0.978 2.223 0.007 3.208
29 0.962 2.304 0.017 3.282
30 0.976 2.208 0.014 3.198
31 0.161 0.002 0.000 0.163
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.149 0.005 0.000 0.154
41 0.152 0.005 0.000 0.158
42 0.158 0.001 0.000 0.158
43 0.158 0.001 0.000 0.159
44 0.155 0.001 0.000 0.156
45 0.156 0.001 0.000 0.157
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.164 0.004 0.000 0.169
49 0.156 0.004 0.000 0.160
50 0.155 0.004 0.000 0.159
51 0.167 0.004 0.000 0.172
52 0.160 0.002 0.000 0.163
53 0.158 0.002 0.000 0.160
54 0.144 0.005 0.000 0.150
55 0.159 0.002 0.000 0.162
56 0.161 0.002 0.000 0.163
57 0.160 0.002 0.000 0.162
58 0.160 0.002 0.000 0.163
59 0.160 0.002 0.000 0.162
60 0.162 0.002 0.000 0.164
61 0.151 0.005 0.000 0.156
62 0.163 0.007 0.001 0.170
63 0.148 0.001 0.000 0.148
64 0.151 0.001 0.000 0.151
65 0.151 0.001 0.000 0.151
66 0.148 0.001 0.000 0.149
67 0.149 0.001 0.000 0.150
68 0.147 0.001 0.000 0.148
69 0.178 0.005 0.000 0.184
70 0.205 0.008 0.001 0.214
71 0.163 0.004 0.000 0.167
72 0.146 0.003 0.000 0.149
--------------------------------------------------
tot 33.17 55.78 3.03 91.98
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 825.260
User time (sec): 732.051
System time (sec): 93.209
Elapsed time (sec): 826.947
Maximum memory used (kb): 1330080.
Average memory used (kb): N/A
Minor page faults: 444059
Major page faults: 0
Voluntary context switches: 15497