iterations/neb0_image05_iter73_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 13:46:15
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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.266 0.396 0.276- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.555 0.581 0.503- 55 1.09 56 1.09 57 1.10 12 1.86
6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.86 1 1.88
8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.358- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.445 0.473 0.351- 45 1.48 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.645 0.727 0.443- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.51 30 1.72 28 1.73
16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.74 28 1.77
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.306 0.511 0.354- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.68
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.602 0.584 0.336- 54 0.98 12 1.66
22 0.630 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.67
24 0.692 0.769 0.458- 62 0.98 13 1.66
25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.568- 49 1.01 48 1.02 11 1.72
27 0.462 0.555 0.348- 51 1.01 50 1.02 10 1.73
28 0.592 0.370 0.454- 15 1.73 14 1.74 16 1.77
29 0.603 0.386 0.649- 69 0.99 70 1.00 16 1.74
30 0.607 0.258 0.329- 72 1.02 71 1.03 15 1.72
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.11
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.103 0.583 0.297- 20 0.97
42 0.374 0.560 0.267- 9 1.50
43 0.358 0.598 0.420- 9 1.49
44 0.473 0.427 0.408- 10 1.50
45 0.447 0.449 0.258- 10 1.48
46 0.342 0.372 0.444- 11 1.49
47 0.413 0.388 0.521- 11 1.48
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.490 0.612- 26 1.01
50 0.490 0.569 0.313- 27 1.02
51 0.462 0.581 0.406- 27 1.01
52 0.646 0.642 0.562- 4 1.10
53 0.684 0.624 0.477- 4 1.10
54 0.615 0.625 0.311- 21 0.98
55 0.557 0.577 0.575- 5 1.09
56 0.536 0.539 0.478- 5 1.09
57 0.537 0.627 0.486- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.565 0.752 0.473- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.803 0.504- 24 0.98
63 0.649 0.417 0.340- 14 1.51
64 0.677 0.401 0.492- 14 1.48
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.51
67 0.530 0.415 0.569- 16 1.48
68 0.550 0.297 0.573- 16 1.50
69 0.609 0.433 0.664- 29 0.99
70 0.629 0.357 0.662- 29 1.00
71 0.632 0.269 0.284- 30 1.03
72 0.616 0.220 0.369- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213862960 0.527046830 0.323470160
0.265714240 0.396480020 0.275584280
0.135592450 0.455723650 0.225029820
0.650059840 0.640727200 0.488970430
0.555205180 0.581241740 0.502642000
0.596932760 0.775686970 0.488369150
0.267287640 0.489561480 0.281723280
0.167085040 0.535482960 0.242819620
0.358028220 0.539112520 0.357816420
0.445106920 0.472689820 0.351425030
0.372959030 0.421578260 0.483112140
0.610212720 0.575643340 0.445366390
0.645024360 0.726677440 0.443103540
0.637963910 0.422034950 0.437963100
0.572683800 0.321216650 0.367942020
0.566985670 0.366948770 0.561447000
0.280235040 0.521500300 0.183437830
0.306350280 0.511341070 0.353758030
0.191320920 0.562054720 0.148491510
0.131529570 0.596002430 0.271042320
0.602090580 0.584345270 0.336352150
0.629565640 0.500279250 0.465631780
0.640331790 0.714781150 0.333224270
0.691918700 0.769357690 0.457550120
0.392071800 0.474972210 0.397780140
0.344353900 0.460131200 0.567728710
0.462493250 0.555310520 0.348188710
0.591898790 0.370412300 0.454445780
0.602969660 0.385846700 0.648934100
0.606597380 0.258311560 0.329065690
0.202285050 0.498690570 0.382203600
0.221931140 0.577982380 0.347132280
0.255097810 0.542961120 0.153020550
0.260414470 0.373426320 0.341238450
0.297372360 0.377357920 0.248851970
0.238967440 0.379758030 0.230674910
0.109055530 0.462114030 0.174932120
0.119996040 0.438320960 0.287451080
0.157853500 0.415591550 0.201550370
0.172681320 0.584844020 0.105693410
0.103342940 0.583038240 0.296882620
0.374166940 0.559549650 0.267465700
0.358269940 0.597637180 0.419665640
0.473231290 0.426920570 0.407682450
0.447404890 0.449444780 0.257811330
0.341669730 0.371811820 0.443741870
0.412873960 0.388255230 0.521169370
0.312578260 0.476163180 0.556866380
0.360313900 0.490317840 0.611601930
0.490298620 0.568899750 0.313157160
0.461522390 0.581177810 0.405726350
0.645560870 0.641794870 0.561900650
0.684433840 0.623613880 0.477342200
0.615360000 0.625088870 0.311110160
0.557317240 0.576572620 0.575131970
0.535717060 0.538826160 0.478206280
0.537292140 0.627311320 0.486071410
0.595977480 0.825988150 0.458856600
0.598809960 0.781555510 0.561201460
0.564925390 0.751570410 0.473195870
0.647758050 0.752018010 0.294522360
0.692460680 0.803334810 0.504284200
0.648918310 0.417048490 0.340262250
0.676867130 0.400789950 0.492042580
0.530569290 0.289380880 0.400018900
0.564019660 0.364217600 0.287100960
0.529917080 0.415377960 0.569045660
0.550339740 0.296789320 0.573315830
0.608686140 0.433352160 0.663903800
0.629413020 0.356994080 0.662063640
0.631573650 0.269232720 0.284048980
0.616001530 0.219683230 0.369247360
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)
0.21386296 0.52704683 0.32347016
0.26571424 0.39648002 0.27558428
0.13559245 0.45572365 0.22502982
0.65005984 0.64072720 0.48897043
0.55520518 0.58124174 0.50264200
0.59693276 0.77568697 0.48836915
0.26728764 0.48956148 0.28172328
0.16708504 0.53548296 0.24281962
0.35802822 0.53911252 0.35781642
0.44510692 0.47268982 0.35142503
0.37295903 0.42157826 0.48311214
0.61021272 0.57564334 0.44536639
0.64502436 0.72667744 0.44310354
0.63796391 0.42203495 0.43796310
0.57268380 0.32121665 0.36794202
0.56698567 0.36694877 0.56144700
0.28023504 0.52150030 0.18343783
0.30635028 0.51134107 0.35375803
0.19132092 0.56205472 0.14849151
0.13152957 0.59600243 0.27104232
0.60209058 0.58434527 0.33635215
0.62956564 0.50027925 0.46563178
0.64033179 0.71478115 0.33322427
0.69191870 0.76935769 0.45755012
0.39207180 0.47497221 0.39778014
0.34435390 0.46013120 0.56772871
0.46249325 0.55531052 0.34818871
0.59189879 0.37041230 0.45444578
0.60296966 0.38584670 0.64893410
0.60659738 0.25831156 0.32906569
0.20228505 0.49869057 0.38220360
0.22193114 0.57798238 0.34713228
0.25509781 0.54296112 0.15302055
0.26041447 0.37342632 0.34123845
0.29737236 0.37735792 0.24885197
0.23896744 0.37975803 0.23067491
0.10905553 0.46211403 0.17493212
0.11999604 0.43832096 0.28745108
0.15785350 0.41559155 0.20155037
0.17268132 0.58484402 0.10569341
0.10334294 0.58303824 0.29688262
0.37416694 0.55954965 0.26746570
0.35826994 0.59763718 0.41966564
0.47323129 0.42692057 0.40768245
0.44740489 0.44944478 0.25781133
0.34166973 0.37181182 0.44374187
0.41287396 0.38825523 0.52116937
0.31257826 0.47616318 0.55686638
0.36031390 0.49031784 0.61160193
0.49029862 0.56889975 0.31315716
0.46152239 0.58117781 0.40572635
0.64556087 0.64179487 0.56190065
0.68443384 0.62361388 0.47734220
0.61536000 0.62508887 0.31111016
0.55731724 0.57657262 0.57513197
0.53571706 0.53882616 0.47820628
0.53729214 0.62731132 0.48607141
0.59597748 0.82598815 0.45885660
0.59880996 0.78155551 0.56120146
0.56492539 0.75157041 0.47319587
0.64775805 0.75201801 0.29452236
0.69246068 0.80333481 0.50428420
0.64891831 0.41704849 0.34026225
0.67686713 0.40078995 0.49204258
0.53056929 0.28938088 0.40001890
0.56401966 0.36421760 0.28710096
0.52991708 0.41537796 0.56904566
0.55033974 0.29678932 0.57331583
0.60868614 0.43335216 0.66390380
0.62941302 0.35699408 0.66206364
0.63157365 0.26923272 0.28404898
0.61600153 0.21968323 0.36924736
position of ions in cartesian coordinates (Angst):
6.41588880 10.54093660 4.85205240
7.97142720 7.92960040 4.13376420
4.06777350 9.11447300 3.37544730
19.50179520 12.81454400 7.33455645
16.65615540 11.62483480 7.53963000
17.90798280 15.51373940 7.32553725
8.01862920 9.79122960 4.22584920
5.01255120 10.70965920 3.64229430
10.74084660 10.78225040 5.36724630
13.35320760 9.45379640 5.27137545
11.18877090 8.43156520 7.24668210
18.30638160 11.51286680 6.68049585
19.35073080 14.53354880 6.64655310
19.13891730 8.44069900 6.56944650
17.18051400 6.42433300 5.51913030
17.00957010 7.33897540 8.42170500
8.40705120 10.43000600 2.75156745
9.19050840 10.22682140 5.30637045
5.73962760 11.24109440 2.22737265
3.94588710 11.92004860 4.06563480
18.06271740 11.68690540 5.04528225
18.88696920 10.00558500 6.98447670
19.20995370 14.29562300 4.99836405
20.75756100 15.38715380 6.86325180
11.76215400 9.49944420 5.96670210
10.33061700 9.20262400 8.51593065
13.87479750 11.10621040 5.22283065
17.75696370 7.40824600 6.81668670
18.08908980 7.71693400 9.73401150
18.19792140 5.16623120 4.93598535
6.06855150 9.97381140 5.73305400
6.65793420 11.55964760 5.20698420
7.65293430 10.85922240 2.29530825
7.81243410 7.46852640 5.11857675
8.92117080 7.54715840 3.73277955
7.16902320 7.59516060 3.46012365
3.27166590 9.24228060 2.62398180
3.59988120 8.76641920 4.31176620
4.73560500 8.31183100 3.02325555
5.18043960 11.69688040 1.58540115
3.10028820 11.66076480 4.45323930
11.22500820 11.19099300 4.01198550
10.74809820 11.95274360 6.29498460
14.19693870 8.53841140 6.11523675
13.42214670 8.98889560 3.86716995
10.25009190 7.43623640 6.65612805
12.38621880 7.76510460 7.81754055
9.37734780 9.52326360 8.35299570
10.80941700 9.80635680 9.17402895
14.70895860 11.37799500 4.69735740
13.84567170 11.62355620 6.08589525
19.36682610 12.83589740 8.42850975
20.53301520 12.47227760 7.16013300
18.46080000 12.50177740 4.66665240
16.71951720 11.53145240 8.62697955
16.07151180 10.77652320 7.17309420
16.11876420 12.54622640 7.29107115
17.87932440 16.51976300 6.88284900
17.96429880 15.63111020 8.41802190
16.94776170 15.03140820 7.09793805
19.43274150 15.04036020 4.41783540
20.77382040 16.06669620 7.56426300
19.46754930 8.34096980 5.10393375
20.30601390 8.01579900 7.38063870
15.91707870 5.78761760 6.00028350
16.92058980 7.28435200 4.30651440
15.89751240 8.30755920 8.53568490
16.51019220 5.93578640 8.59973745
18.26058420 8.66704320 9.95855700
18.88239060 7.13988160 9.93095460
18.94720950 5.38465440 4.26073470
18.48004590 4.39366460 5.53871040
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2395
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450434E+04 (-0.4422579E+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 = 14599.54529891
-Hartree energ DENC = -20114.07455010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07163311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03140907
eigenvalues EBANDS = -1104.98939140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.43435177 eV
energy without entropy = 1450.40294270 energy(sigma->0) = 1450.42388208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219604E+04 (-0.1142579E+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 = 14599.54529891
-Hartree energ DENC = -20114.07455010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07163311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05346119
eigenvalues EBANDS = -2324.61569200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.83010329 eV
energy without entropy = 230.77664210 energy(sigma->0) = 230.81228289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5929930E+03 (-0.5897583E+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 = 14599.54529891
-Hartree energ DENC = -20114.07455010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07163311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02397430
eigenvalues EBANDS = -2917.57919742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.16288901 eV
energy without entropy = -362.18686332 energy(sigma->0) = -362.17088045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7129867E+02 (-0.7105029E+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 = 14599.54529891
-Hartree energ DENC = -20114.07455010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07163311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03679248
eigenvalues EBANDS = -2988.89068112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46155454 eV
energy without entropy = -433.49834702 energy(sigma->0) = -433.47381870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1645996E+01 (-0.1643182E+01)
number of electron 184.0000123 magnetization
augmentation part 8.2952615 magnetization
Broyden mixing:
rms(total) = 0.42728E+01 rms(broyden)= 0.42704E+01
rms(prec ) = 0.44329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20114.07455010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07163311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03777913
eigenvalues EBANDS = -2990.53766331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10755008 eV
energy without entropy = -435.14532921 energy(sigma->0) = -435.12014312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4615393E+02 (-0.1485189E+02)
number of electron 184.0000101 magnetization
augmentation part 6.4018010 magnetization
Broyden mixing:
rms(total) = 0.20878E+01 rms(broyden)= 0.20871E+01
rms(prec ) = 0.21264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20543.26725594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41808212
PAW double counting = 10144.75164148 -9999.27475780
entropy T*S EENTRO = 0.04977366
eigenvalues EBANDS = -2535.41811067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95362264 eV
energy without entropy = -389.00339630 energy(sigma->0) = -388.97021386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3480162E+01 (-0.1387403E+01)
number of electron 184.0000100 magnetization
augmentation part 6.1061126 magnetization
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.10704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
1.2846 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20687.16562016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66947485
PAW double counting = 15076.86066184 -14932.11619486
entropy T*S EENTRO = 0.03976686
eigenvalues EBANDS = -2395.54855371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47346069 eV
energy without entropy = -385.51322755 energy(sigma->0) = -385.48671631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1437909E+01 (-0.3058345E+00)
number of electron 184.0000101 magnetization
augmentation part 6.2032350 magnetization
Broyden mixing:
rms(total) = 0.44798E+00 rms(broyden)= 0.44788E+00
rms(prec ) = 0.46742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.2208 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20760.05286497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60747653
PAW double counting = 17290.78944373 -17146.25571252
entropy T*S EENTRO = 0.03766767
eigenvalues EBANDS = -2324.94856708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03555215 eV
energy without entropy = -384.07321982 energy(sigma->0) = -384.04810804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5437639E+00 (-0.1656223E+00)
number of electron 184.0000099 magnetization
augmentation part 6.1772955 magnetization
Broyden mixing:
rms(total) = 0.13655E+00 rms(broyden)= 0.13640E+00
rms(prec ) = 0.15506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.2769 1.1189 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20840.01772828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64248897
PAW double counting = 18955.80580614 -18811.57249499
entropy T*S EENTRO = 0.01821347
eigenvalues EBANDS = -2248.15507804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49178823 eV
energy without entropy = -383.51000170 energy(sigma->0) = -383.49785939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9691874E-01 (-0.1882722E-01)
number of electron 184.0000099 magnetization
augmentation part 6.1662158 magnetization
Broyden mixing:
rms(total) = 0.12224E+00 rms(broyden)= 0.12214E+00
rms(prec ) = 0.14104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.2492 1.1970 0.8628 0.8802 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20860.12032818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22998701
PAW double counting = 19073.30046846 -18929.04850041
entropy T*S EENTRO = 0.05172250
eigenvalues EBANDS = -2228.59522338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39486949 eV
energy without entropy = -383.44659199 energy(sigma->0) = -383.41211032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1182164E-01 (-0.6188370E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1688859 magnetization
Broyden mixing:
rms(total) = 0.94449E-01 rms(broyden)= 0.94180E-01
rms(prec ) = 0.10964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.2619 1.2979 0.9645 0.9645 0.6335 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20869.26685941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36890672
PAW double counting = 19066.37256866 -18922.08516809
entropy T*S EENTRO = 0.05100300
eigenvalues EBANDS = -2219.61050323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38304785 eV
energy without entropy = -383.43405085 energy(sigma->0) = -383.40004885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3260908E-01 (-0.3288437E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1629603 magnetization
Broyden mixing:
rms(total) = 0.77477E-01 rms(broyden)= 0.77360E-01
rms(prec ) = 0.91633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.2370 1.3791 1.0914 1.0914 0.9068 0.4758 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20880.29077534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62428612
PAW double counting = 19091.35279326 -18947.04398292
entropy T*S EENTRO = 0.05182366
eigenvalues EBANDS = -2208.83158805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35043877 eV
energy without entropy = -383.40226242 energy(sigma->0) = -383.36771332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3116981E-02 (-0.2059288E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1639813 magnetization
Broyden mixing:
rms(total) = 0.89096E-01 rms(broyden)= 0.88970E-01
rms(prec ) = 0.10231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.2177 2.2177 1.0993 1.0993 0.7875 0.6387 0.6387 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20889.46855950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76776555
PAW double counting = 19083.53381861 -18939.19694696
entropy T*S EENTRO = 0.05536859
eigenvalues EBANDS = -2199.82577258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34732179 eV
energy without entropy = -383.40269038 energy(sigma->0) = -383.36577798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2396932E-01 (-0.5926019E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1605520 magnetization
Broyden mixing:
rms(total) = 0.38712E-01 rms(broyden)= 0.38572E-01
rms(prec ) = 0.49112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.4049 2.4049 1.1385 1.1385 0.9694 0.6683 0.6683 0.4466 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20906.92383419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03884457
PAW double counting = 19053.01457930 -18908.63004096
entropy T*S EENTRO = 0.05056761
eigenvalues EBANDS = -2182.66047330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32335246 eV
energy without entropy = -383.37392008 energy(sigma->0) = -383.34020833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3603677E-03 (-0.3592658E-02)
number of electron 184.0000099 magnetization
augmentation part 6.1572553 magnetization
Broyden mixing:
rms(total) = 0.42370E-01 rms(broyden)= 0.42275E-01
rms(prec ) = 0.49822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.6159 2.6159 1.1121 1.1121 0.9278 0.9278 0.6460 0.6460 0.4286 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20917.87760644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21600817
PAW double counting = 19048.38404374 -18903.98283610
entropy T*S EENTRO = 0.04918037
eigenvalues EBANDS = -2171.89878634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32299209 eV
energy without entropy = -383.37217246 energy(sigma->0) = -383.33938555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1876653E-03 (-0.5262457E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1566680 magnetization
Broyden mixing:
rms(total) = 0.31356E-01 rms(broyden)= 0.31339E-01
rms(prec ) = 0.37271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.7221 2.7221 1.1125 1.1125 0.9903 0.8944 0.8944 0.7194 0.7194 0.4166
0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20926.63138478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32754055
PAW double counting = 19037.21258537 -18892.79830919
entropy T*S EENTRO = 0.05037236
eigenvalues EBANDS = -2163.27061324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32280443 eV
energy without entropy = -383.37317679 energy(sigma->0) = -383.33959522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5146494E-02 (-0.5678280E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1567004 magnetization
Broyden mixing:
rms(total) = 0.21247E-01 rms(broyden)= 0.21209E-01
rms(prec ) = 0.26409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
3.1122 2.5702 1.2392 1.2392 1.1207 1.1207 0.9070 0.9070 0.6832 0.6832
0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20933.94758259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39496529
PAW double counting = 19025.05178408 -18880.63011049
entropy T*S EENTRO = 0.05275044
eigenvalues EBANDS = -2156.03676216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32795092 eV
energy without entropy = -383.38070136 energy(sigma->0) = -383.34553440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8424493E-02 (-0.1004684E-02)
number of electron 184.0000099 magnetization
augmentation part 6.1554856 magnetization
Broyden mixing:
rms(total) = 0.27641E-01 rms(broyden)= 0.27593E-01
rms(prec ) = 0.31785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
3.4963 2.5319 1.4914 1.4914 1.0793 1.0793 0.6798 0.6798 0.8649 0.8649
0.6410 0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20940.47531134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44298369
PAW double counting = 19016.32435351 -18871.89682245
entropy T*S EENTRO = 0.05099920
eigenvalues EBANDS = -2149.56958253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33637542 eV
energy without entropy = -383.38737462 energy(sigma->0) = -383.35337515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6404129E-02 (-0.9262758E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1557073 magnetization
Broyden mixing:
rms(total) = 0.21628E-01 rms(broyden)= 0.21522E-01
rms(prec ) = 0.23980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
3.9169 2.4666 1.5548 1.5548 1.1108 1.1108 0.9971 0.8022 0.8022 0.6569
0.6569 0.6229 0.4302 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20945.51480015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47866553
PAW double counting = 19010.49937492 -18866.06914550
entropy T*S EENTRO = 0.05051718
eigenvalues EBANDS = -2144.57439603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34277955 eV
energy without entropy = -383.39329673 energy(sigma->0) = -383.35961861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5492054E-02 (-0.2392278E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1555386 magnetization
Broyden mixing:
rms(total) = 0.20043E-01 rms(broyden)= 0.20008E-01
rms(prec ) = 0.22248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
4.3109 2.4633 1.5105 1.5105 1.2979 1.2979 1.0161 1.0161 0.6606 0.6606
0.7573 0.6093 0.6093 0.4309 0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20949.31378532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50398540
PAW double counting = 19008.74621829 -18864.31539435
entropy T*S EENTRO = 0.05231069
eigenvalues EBANDS = -2140.80861082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34827160 eV
energy without entropy = -383.40058229 energy(sigma->0) = -383.36570849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4112020E-02 (-0.1292316E-03)
number of electron 184.0000099 magnetization
augmentation part 6.1554577 magnetization
Broyden mixing:
rms(total) = 0.75050E-02 rms(broyden)= 0.74560E-02
rms(prec ) = 0.86432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
4.5919 2.2309 2.2309 1.5304 1.5304 1.0899 1.0899 0.9710 0.9710 0.7546
0.6556 0.6556 0.6394 0.6394 0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20951.35664766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50901799
PAW double counting = 19006.61268321 -18862.18171978
entropy T*S EENTRO = 0.05150382
eigenvalues EBANDS = -2138.77422571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35238362 eV
energy without entropy = -383.40388744 energy(sigma->0) = -383.36955156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5420888E-02 (-0.5731272E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1553991 magnetization
Broyden mixing:
rms(total) = 0.65850E-02 rms(broyden)= 0.65812E-02
rms(prec ) = 0.78391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
5.9482 2.7255 2.4098 1.3534 1.3534 1.2470 1.2470 1.1617 0.9250 0.9250
0.8124 0.6606 0.6606 0.6041 0.6041 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20953.17013629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51587524
PAW double counting = 19011.04690173 -18866.61656813
entropy T*S EENTRO = 0.05189409
eigenvalues EBANDS = -2136.97277564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35780451 eV
energy without entropy = -383.40969859 energy(sigma->0) = -383.37510254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5411794E-02 (-0.3675411E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1552207 magnetization
Broyden mixing:
rms(total) = 0.23853E-02 rms(broyden)= 0.23579E-02
rms(prec ) = 0.29287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
6.3363 2.7645 2.2089 1.3549 1.3549 1.3641 1.3641 1.0617 1.0617 0.6612
0.6612 1.0278 0.9741 0.8106 0.6051 0.6051 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20955.18284716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51411496
PAW double counting = 19011.11290964 -18866.68154679
entropy T*S EENTRO = 0.05125219
eigenvalues EBANDS = -2134.96410364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36321630 eV
energy without entropy = -383.41446849 energy(sigma->0) = -383.38030036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2486025E-02 (-0.1924709E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1552797 magnetization
Broyden mixing:
rms(total) = 0.20151E-02 rms(broyden)= 0.20132E-02
rms(prec ) = 0.24680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
6.8655 2.9444 2.3827 1.5148 1.5148 1.3572 1.3572 1.0503 1.0503 0.9474
0.9474 0.6604 0.6604 0.8565 0.6091 0.6091 0.6706 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20955.58420642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51094524
PAW double counting = 19010.46238911 -18866.03006402
entropy T*S EENTRO = 0.05133419
eigenvalues EBANDS = -2134.56310493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36570233 eV
energy without entropy = -383.41703651 energy(sigma->0) = -383.38281372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1709798E-02 (-0.5581794E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1550625 magnetization
Broyden mixing:
rms(total) = 0.23998E-02 rms(broyden)= 0.23949E-02
rms(prec ) = 0.27676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.3954 3.4337 2.2225 2.2225 1.3034 1.3034 1.3756 1.3756 1.0763 1.0763
0.6605 0.6605 0.9429 0.9429 0.7847 0.7847 0.6073 0.6073 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20955.90462394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50972602
PAW double counting = 19011.78597658 -18867.35403728
entropy T*S EENTRO = 0.05109999
eigenvalues EBANDS = -2134.24255800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36741213 eV
energy without entropy = -383.41851211 energy(sigma->0) = -383.38444545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2337408E-02 (-0.1638819E-04)
number of electron 184.0000099 magnetization
augmentation part 6.1551948 magnetization
Broyden mixing:
rms(total) = 0.19136E-02 rms(broyden)= 0.19060E-02
rms(prec ) = 0.22055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
7.6443 3.8309 2.3216 2.3216 1.4048 1.4048 1.2819 1.2819 1.0888 1.0888
1.0192 1.0192 0.6604 0.6604 0.4298 0.4298 0.6109 0.6109 0.8116 0.8116
0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.10477191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50384119
PAW double counting = 19012.82830155 -18868.39601497
entropy T*S EENTRO = 0.05139438
eigenvalues EBANDS = -2134.03950428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36974953 eV
energy without entropy = -383.42114391 energy(sigma->0) = -383.38688099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5491512E-03 (-0.3290094E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1551626 magnetization
Broyden mixing:
rms(total) = 0.70793E-03 rms(broyden)= 0.70252E-03
rms(prec ) = 0.84169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
8.0967 4.5078 2.5326 2.5326 1.4937 1.4937 1.2569 1.2569 1.1723 1.1723
1.1264 1.1264 0.6605 0.6605 0.8622 0.8622 0.8559 0.6102 0.6102 0.4298
0.4298 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.15763005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50267096
PAW double counting = 19013.40440082 -18868.97226843
entropy T*S EENTRO = 0.05129973
eigenvalues EBANDS = -2133.98577622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37029868 eV
energy without entropy = -383.42159842 energy(sigma->0) = -383.38739860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6316714E-03 (-0.4462441E-05)
number of electron 184.0000099 magnetization
augmentation part 6.1551186 magnetization
Broyden mixing:
rms(total) = 0.14742E-02 rms(broyden)= 0.14699E-02
rms(prec ) = 0.16406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
8.2018 4.8980 2.5570 2.5570 1.3239 1.3239 1.5162 1.5162 1.1546 1.1546
1.2002 1.2002 0.6604 0.6604 0.9449 0.9449 0.7988 0.7988 0.6107 0.6107
0.4298 0.4298 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.19292263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50131676
PAW double counting = 19012.97251821 -18868.54049654
entropy T*S EENTRO = 0.05122553
eigenvalues EBANDS = -2133.94957620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37093036 eV
energy without entropy = -383.42215589 energy(sigma->0) = -383.38800553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1499962E-03 (-0.6499792E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1551128 magnetization
Broyden mixing:
rms(total) = 0.63054E-03 rms(broyden)= 0.62985E-03
rms(prec ) = 0.70806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
8.3755 5.2565 2.7211 2.7211 1.7057 1.7057 1.4321 1.4321 1.1412 1.1412
1.1046 1.1046 1.1179 0.9995 0.9995 0.6604 0.6604 0.4298 0.4298 0.6103
0.6103 0.7919 0.7919 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.21757647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50156804
PAW double counting = 19013.03380321 -18868.60190150
entropy T*S EENTRO = 0.05126310
eigenvalues EBANDS = -2133.92524123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37108035 eV
energy without entropy = -383.42234345 energy(sigma->0) = -383.38816805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1315479E-03 (-0.9661282E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1551120 magnetization
Broyden mixing:
rms(total) = 0.46173E-03 rms(broyden)= 0.45748E-03
rms(prec ) = 0.50101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
8.3896 5.5895 2.8413 2.5499 1.7564 1.7564 1.3809 1.3809 1.1256 1.1256
1.0769 1.0769 1.1723 1.1292 1.1292 0.6604 0.6604 0.4298 0.4298 0.6103
0.6103 0.8052 0.8052 0.7745 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.23775933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50163562
PAW double counting = 19012.82798741 -18868.39608221
entropy T*S EENTRO = 0.05127554
eigenvalues EBANDS = -2133.90527344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37121190 eV
energy without entropy = -383.42248744 energy(sigma->0) = -383.38830375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3157032E-04 (-0.1303949E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1551092 magnetization
Broyden mixing:
rms(total) = 0.47613E-03 rms(broyden)= 0.47567E-03
rms(prec ) = 0.52546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
8.5525 5.7958 3.1862 2.5168 2.2052 1.6560 1.6560 1.3493 1.3493 1.0797
1.0797 1.1481 1.1481 1.0465 1.0465 0.6604 0.6604 0.9096 0.9096 0.4298
0.4298 0.6103 0.6103 0.7898 0.7898 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.24457059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50173712
PAW double counting = 19012.90529622 -18868.47342997
entropy T*S EENTRO = 0.05130267
eigenvalues EBANDS = -2133.89858343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37124347 eV
energy without entropy = -383.42254614 energy(sigma->0) = -383.38834436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4557688E-04 (-0.1279887E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1551101 magnetization
Broyden mixing:
rms(total) = 0.41540E-03 rms(broyden)= 0.41515E-03
rms(prec ) = 0.46460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
8.6463 6.1406 3.5316 2.5127 2.1767 2.1767 1.3915 1.3915 1.1306 1.1306
1.2467 1.2467 1.1418 1.1418 0.6604 0.6604 0.4298 0.4298 0.6103 0.6103
1.0025 1.0025 0.8187 0.8187 0.9029 0.9029 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.25759154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50180053
PAW double counting = 19012.79942684 -18868.36758803
entropy T*S EENTRO = 0.05131497
eigenvalues EBANDS = -2133.88565632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37128905 eV
energy without entropy = -383.42260402 energy(sigma->0) = -383.38839404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2101901E-04 (-0.1376082E-06)
number of electron 184.0000099 magnetization
augmentation part 6.1551007 magnetization
Broyden mixing:
rms(total) = 0.12833E-03 rms(broyden)= 0.12598E-03
rms(prec ) = 0.13733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
8.6867 6.1430 3.5664 2.4308 2.4308 2.3915 1.4194 1.4194 1.3360 1.3360
1.1126 1.1126 1.0933 1.0933 0.6604 0.6604 1.0749 0.4298 0.4298 0.6103
0.6103 0.9412 0.9412 0.8443 0.8443 0.8156 0.8156 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.26090331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50171348
PAW double counting = 19012.77883351 -18868.34697187
entropy T*S EENTRO = 0.05128444
eigenvalues EBANDS = -2133.88227082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37131007 eV
energy without entropy = -383.42259451 energy(sigma->0) = -383.38840488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8935189E-05 (-0.4002081E-07)
number of electron 184.0000099 magnetization
augmentation part 6.1551007 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.54529891
-Hartree energ DENC = -20956.26272708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50165780
PAW double counting = 19012.79943322 -18868.36753018
entropy T*S EENTRO = 0.05127742
eigenvalues EBANDS = -2133.88043469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37131900 eV
energy without entropy = -383.42259642 energy(sigma->0) = -383.38841147
--------------------------------------------------------------------------------------------------------
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 -57.5659 2 -57.4230 3 -57.9681 4 -57.6538 5 -57.4826
6 -58.0193 7 -93.0384 8 -93.5077 9 -93.0250 10 -92.7939
11 -92.7627 12 -93.1849 13 -93.5675 14 -93.1551 15 -92.7219
16 -92.8606 17 -79.3811 18 -79.6867 19 -80.4192 20 -80.2290
21 -79.5402 22 -79.8765 23 -80.5133 24 -80.3111 25 -71.9771
26 -72.2041 27 -72.2464 28 -71.9561 29 -72.1466 30 -72.2797
31 -41.7011 32 -41.5954 33 -43.4314 34 -41.2327 35 -41.1918
36 -41.2933 37 -41.7506 38 -41.7887 39 -41.7185 40 -44.7986
41 -44.7186 42 -39.6662 43 -39.7573 44 -39.6829 45 -39.8482
46 -39.7040 47 -39.8389 48 -42.9027 49 -42.9795 50 -42.8314
51 -43.0648 52 -41.7962 53 -41.7076 54 -43.5541 55 -41.4109
56 -41.3196 57 -41.4510 58 -41.8328 59 -41.8568 60 -41.8021
61 -44.8373 62 -44.6705 63 -39.8238 64 -39.8864 65 -39.7367
66 -39.5846 67 -39.8814 68 -39.7786 69 -43.1812 70 -43.0842
71 -42.8469 72 -42.9842
E-fermi : -5.1773 XC(G=0): -1.0291 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0825 2.00000
2 -25.0074 2.00000
3 -24.5161 2.00000
4 -24.4578 2.00000
5 -24.1947 2.00000
6 -24.0680 2.00000
7 -23.6881 2.00000
8 -23.5373 2.00000
9 -20.5743 2.00000
10 -20.5190 2.00000
11 -20.3465 2.00000
12 -20.3398 2.00000
13 -19.5903 2.00000
14 -19.5320 2.00000
15 -17.3120 2.00000
16 -17.2238 2.00000
17 -16.8311 2.00000
18 -16.7029 2.00000
19 -16.4064 2.00000
20 -16.2862 2.00000
21 -13.7421 2.00000
22 -13.5897 2.00000
23 -13.4167 2.00000
24 -13.1990 2.00000
25 -12.8412 2.00000
26 -12.7500 2.00000
27 -12.5681 2.00000
28 -12.5027 2.00000
29 -12.2589 2.00000
30 -12.1332 2.00000
31 -11.7103 2.00000
32 -11.6161 2.00000
33 -11.4861 2.00000
34 -11.3676 2.00000
35 -11.3285 2.00000
36 -11.2807 2.00000
37 -10.5536 2.00000
38 -10.5240 2.00000
39 -10.2594 2.00000
40 -10.1768 2.00000
41 -10.0149 2.00000
42 -9.9267 2.00000
43 -9.8665 2.00000
44 -9.7770 2.00000
45 -9.6632 2.00000
46 -9.6353 2.00000
47 -9.5545 2.00000
48 -9.4897 2.00000
49 -9.4321 2.00000
50 -9.3611 2.00000
51 -9.2943 2.00000
52 -9.2014 2.00000
53 -9.1358 2.00000
54 -9.0919 2.00000
55 -9.0660 2.00000
56 -8.9424 2.00000
57 -8.8159 2.00000
58 -8.7161 2.00000
59 -8.6650 2.00000
60 -8.6424 2.00000
61 -8.4937 2.00000
62 -8.4154 2.00000
63 -8.2234 2.00000
64 -8.1894 2.00000
65 -8.1355 2.00000
66 -8.0695 2.00000
67 -7.9536 2.00000
68 -7.9112 2.00000
69 -7.8782 2.00000
70 -7.7807 2.00000
71 -7.5403 2.00000
72 -7.5177 2.00000
73 -7.4580 2.00000
74 -7.3628 2.00000
75 -7.1998 2.00000
76 -7.1542 2.00000
77 -7.0431 2.00000
78 -7.0091 2.00000
79 -6.8776 2.00000
80 -6.8316 2.00000
81 -6.7721 2.00000
82 -6.7129 2.00000
83 -6.6700 2.00000
84 -6.5550 2.00000
85 -6.0973 2.00000
86 -6.0389 2.00000
87 -5.9361 2.00000
88 -5.8527 2.00002
89 -5.4116 2.06997
90 -5.3776 2.05051
91 -5.3458 2.00032
92 -5.3065 1.87917
93 -0.8406 -0.00000
94 -0.7527 -0.00000
95 -0.3789 -0.00000
96 -0.3044 -0.00000
97 -0.1897 -0.00000
98 -0.1144 -0.00000
99 -0.0338 -0.00000
100 -0.0190 -0.00000
101 0.1554 0.00000
102 0.2552 0.00000
103 0.2715 0.00000
104 0.3332 0.00000
105 0.3930 0.00000
106 0.4069 0.00000
107 0.5242 0.00000
108 0.5396 0.00000
109 0.5504 0.00000
110 0.6124 0.00000
111 0.6419 0.00000
112 0.6797 0.00000
113 0.6890 0.00000
114 0.7052 0.00000
115 0.7541 0.00000
116 0.7910 0.00000
117 0.8148 0.00000
118 0.8242 0.00000
119 0.8507 0.00000
120 0.8648 0.00000
121 0.9091 0.00000
122 0.9239 0.00000
123 0.9600 0.00000
124 1.0591 0.00000
125 1.0742 0.00000
126 1.0826 0.00000
127 1.0946 0.00000
128 1.1204 0.00000
129 1.1640 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 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.274 -3.085 0.096 0.196 -0.031 0.014 0.031 -0.005
-3.085 1.336 -0.073 -0.155 0.033 -0.008 -0.017 0.003
0.096 -0.073 1.591 -0.001 -0.007 0.138 -0.003 0.005
0.196 -0.155 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.031 0.033 -0.007 0.001 1.609 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 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 4882.19259 4165.92178 5551.41840 634.95412 -456.86995 1284.56332
Hartree 6863.70780 6284.11558 7808.44391 552.20894 -395.86943 1250.84634
E(xc) -724.13551 -724.41805 -724.25786 0.25203 -0.33559 -0.15842
Local -13734.77604-12436.91819-15331.28479 -1182.56389 833.73641 -2540.00834
n-local -65.76584 -62.79696 -65.09683 -1.08060 1.20143 -1.52043
augment 10.90738 10.19298 10.06611 -0.27942 1.33684 -0.02497
Kinetic 2746.52919 2742.26762 2726.80645 -4.00414 17.99244 7.06847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5776837 -8.8724864 -11.1418568 -0.5129700 1.1921412 0.7659613
in kB -1.5269967 -1.5794774 -1.9834700 -0.0913188 0.2122246 0.1363562
external PRESSURE = -1.6966480 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.319E+02 -.106E+03 -.100E+03 0.306E+02 0.103E+03 -.125E+01 0.135E+01 0.321E+01 0.339E-04 -.443E-04 0.547E-04
0.587E+02 0.184E+03 0.268E+02 -.584E+02 -.181E+03 -.265E+02 -.386E+00 -.298E+01 -.341E+00 0.801E-04 0.649E-05 -.151E-04
0.155E+03 0.112E+03 0.256E+02 -.153E+03 -.110E+03 -.254E+02 -.171E+01 -.259E+01 -.225E+00 0.457E-04 0.175E-04 0.119E-04
-.139E+03 -.284E+02 -.990E+02 0.136E+03 0.286E+02 0.963E+02 0.232E+01 -.472E+00 0.269E+01 -.106E-03 -.120E-03 0.492E-04
0.700E+02 -.626E+02 -.106E+03 -.670E+02 0.625E+02 0.104E+03 -.287E+01 0.137E-01 0.121E+01 0.432E-04 -.113E-03 0.138E-03
0.536E+02 -.149E+03 -.629E+02 -.514E+02 0.148E+03 0.617E+02 -.220E+01 0.176E+01 0.119E+01 -.107E-04 -.173E-03 0.124E-03
0.856E+02 0.569E+02 0.125E+01 -.878E+02 -.586E+02 -.247E+01 0.229E+01 0.168E+01 0.127E+01 0.935E-04 -.300E-04 -.173E-05
0.117E+03 0.227E+02 -.196E+02 -.118E+03 -.256E+02 0.214E+02 0.141E+00 0.291E+01 -.181E+01 0.279E-04 -.411E-04 0.513E-05
-.190E+02 -.160E+03 0.230E+02 0.205E+02 0.162E+03 -.244E+02 -.149E+01 -.207E+01 0.126E+01 -.165E-04 0.674E-04 -.547E-04
-.522E+02 0.102E+03 0.776E+02 0.538E+02 -.102E+03 -.781E+02 -.131E+01 0.514E+00 0.806E+00 0.206E-03 -.778E-04 -.723E-04
0.160E+02 0.163E+03 -.791E+02 -.164E+02 -.165E+03 0.806E+02 0.374E+00 0.217E+01 -.179E+01 0.757E-04 -.755E-04 0.382E-04
-.511E+02 -.517E+02 -.477E+02 0.486E+02 0.546E+02 0.487E+02 0.222E+01 -.263E+01 -.117E+01 0.131E-04 -.181E-03 0.171E-03
-.407E+02 -.895E+02 -.541E+02 0.391E+02 0.891E+02 0.568E+02 0.155E+01 0.327E+00 -.258E+01 -.107E-03 -.171E-03 0.517E-04
-.207E+03 0.105E+03 0.507E+02 0.209E+03 -.107E+03 -.524E+02 -.246E+01 0.194E+01 0.130E+01 0.673E-04 0.265E-03 0.434E-03
0.505E+02 0.103E+03 0.895E+02 -.523E+02 -.103E+03 -.910E+02 0.129E+01 0.345E+00 0.773E+00 -.531E-03 0.612E-03 0.263E-03
0.705E+02 0.112E+03 -.102E+03 -.722E+02 -.112E+03 0.104E+03 0.227E+01 0.249E-01 -.175E+01 0.583E-03 0.237E-03 0.100E-02
-.820E+02 -.588E+02 0.265E+03 0.118E+03 0.546E+02 -.276E+03 -.358E+02 0.418E+01 0.107E+02 0.112E-03 -.977E-04 -.451E-04
0.826E+02 -.618E+02 -.110E+03 -.903E+02 0.598E+02 0.128E+03 0.771E+01 0.194E+01 -.182E+02 0.158E-03 -.711E-04 0.213E-04
0.660E+02 -.114E+03 0.242E+03 -.318E+02 0.106E+03 -.240E+03 -.341E+02 0.840E+01 -.168E+01 0.119E-03 -.127E-03 -.948E-04
0.236E+03 -.228E+03 -.539E+02 -.220E+03 0.261E+03 0.457E+02 -.157E+02 -.335E+02 0.812E+01 -.144E-04 -.818E-04 0.167E-03
-.146E+02 0.139E+02 0.284E+03 -.487E+01 -.412E+02 -.300E+03 0.196E+02 0.274E+02 0.160E+02 0.191E-04 -.762E-04 -.129E-04
-.221E+03 0.470E+02 -.756E+02 0.228E+03 -.453E+02 0.893E+02 -.642E+01 -.158E+01 -.136E+02 -.536E-05 -.435E-04 0.415E-03
-.854E+02 -.114E+03 0.253E+03 0.752E+02 0.808E+02 -.259E+03 0.102E+02 0.332E+02 0.528E+01 -.484E-04 -.244E-03 -.100E-03
-.308E+03 -.180E+03 -.224E+02 0.334E+03 0.169E+03 -.177E+01 -.260E+02 0.122E+02 0.244E+02 -.203E-03 -.200E-03 0.119E-03
-.258E+01 0.577E+02 -.119E+02 0.186E+01 -.596E+02 0.129E+02 0.779E+00 0.173E+01 -.100E+01 0.828E-04 -.589E-04 0.468E-04
0.974E+02 0.392E+02 -.205E+03 -.964E+02 -.540E+02 0.208E+03 -.118E+01 0.147E+02 -.311E+01 0.623E-04 0.952E-04 0.108E-05
0.178E+01 -.125E+03 0.902E+02 -.153E+02 0.124E+03 -.998E+02 0.138E+02 0.639E+00 0.915E+01 0.134E-03 -.339E-04 0.844E-05
-.426E+02 0.125E+03 0.183E+00 0.417E+02 -.125E+03 0.497E+00 0.116E+01 0.438E+00 0.303E-01 -.239E-04 0.521E-03 0.107E-02
-.690E+02 0.823E+02 -.209E+03 0.552E+02 -.884E+02 0.213E+03 0.127E+02 0.531E+01 -.557E+01 -.311E-03 0.297E-04 0.445E-03
-.742E+02 0.184E+03 0.102E+03 0.606E+02 -.185E+03 -.109E+03 0.142E+02 0.800E+00 0.595E+01 0.101E-03 0.291E-03 0.307E-03
0.445E+02 0.274E+02 -.721E+02 -.461E+02 -.301E+02 0.764E+02 0.162E+01 0.267E+01 -.423E+01 -.298E-05 -.243E-05 0.332E-04
0.948E+01 -.743E+02 -.421E+02 -.832E+01 0.791E+02 0.439E+02 -.116E+01 -.485E+01 -.174E+01 0.565E-05 -.441E-05 0.265E-04
0.454E+02 -.485E+02 0.774E+02 -.514E+02 0.520E+02 -.813E+02 0.605E+01 -.356E+01 0.391E+01 0.324E-04 -.221E-04 -.101E-04
0.271E+02 0.635E+02 -.496E+02 -.279E+02 -.658E+02 0.545E+02 0.740E+00 0.231E+01 -.483E+01 0.174E-04 -.203E-05 -.361E-05
-.357E+02 0.604E+02 0.338E+02 0.404E+02 -.623E+02 -.357E+02 -.467E+01 0.191E+01 0.197E+01 0.162E-04 -.712E-05 -.497E-05
0.499E+02 0.583E+02 0.414E+02 -.538E+02 -.600E+02 -.447E+02 0.387E+01 0.168E+01 0.330E+01 0.243E-04 -.737E-05 -.939E-05
0.720E+02 0.142E+02 0.469E+02 -.758E+02 -.137E+02 -.506E+02 0.387E+01 -.569E+00 0.366E+01 0.246E-05 0.171E-05 -.995E-05
0.570E+02 0.403E+02 -.475E+02 -.592E+02 -.421E+02 0.520E+02 0.227E+01 0.175E+01 -.449E+01 -.325E-05 0.619E-05 0.262E-04
0.352E+01 0.678E+02 0.276E+02 -.333E+00 -.717E+02 -.294E+02 -.322E+01 0.394E+01 0.173E+01 0.113E-04 0.267E-05 -.930E-05
0.655E+02 -.603E+02 0.933E+02 -.704E+02 0.645E+02 -.991E+02 0.471E+01 -.404E+01 0.572E+01 0.228E-04 -.231E-04 -.180E-04
0.114E+03 0.168E+01 -.452E+02 -.121E+03 -.373E+01 0.487E+02 0.743E+01 0.201E+01 -.339E+01 -.231E-04 -.121E-04 0.435E-04
-.999E+01 -.350E+02 0.491E+02 0.109E+02 0.359E+02 -.518E+02 -.102E+01 -.884E+00 0.283E+01 0.284E-04 -.118E-04 -.157E-05
0.848E+01 -.628E+02 -.282E+02 -.848E+01 0.652E+02 0.301E+02 -.167E-01 -.242E+01 -.190E+01 0.174E-04 -.124E-04 0.752E-05
-.130E+02 0.369E+02 -.956E+01 0.146E+02 -.387E+02 0.112E+02 -.170E+01 0.181E+01 -.168E+01 0.358E-05 0.244E-05 0.235E-05
-.594E+01 0.269E+02 0.559E+02 0.603E+01 -.280E+02 -.591E+02 -.154E+00 0.985E+00 0.300E+01 0.128E-04 0.230E-05 0.324E-05
0.268E+02 0.604E+02 -.249E+01 -.287E+02 -.625E+02 0.129E+01 0.193E+01 0.207E+01 0.123E+01 0.248E-04 0.258E-05 -.924E-05
-.166E+02 0.434E+02 -.321E+02 0.192E+02 -.449E+02 0.334E+02 -.253E+01 0.144E+01 -.122E+01 0.303E-04 0.168E-04 -.165E-04
0.866E+02 -.185E+02 -.268E+02 -.933E+02 0.207E+02 0.257E+02 0.674E+01 -.217E+01 0.111E+01 -.314E-04 0.233E-04 0.395E-05
-.187E+02 -.434E+02 -.793E+02 0.222E+02 0.478E+02 0.843E+02 -.343E+01 -.425E+01 -.480E+01 0.362E-04 0.389E-04 0.287E-04
-.487E+02 -.361E+02 0.593E+02 0.543E+02 0.380E+02 -.631E+02 -.574E+01 -.194E+01 0.370E+01 0.579E-04 0.104E-04 -.393E-04
0.853E+01 -.639E+02 -.575E+02 -.883E+01 0.681E+02 0.643E+02 0.298E+00 -.389E+01 -.633E+01 0.223E-04 0.192E-04 0.569E-04
-.224E+02 -.106E+02 -.855E+02 0.218E+02 0.107E+02 0.908E+02 0.605E+00 -.561E-01 -.524E+01 -.316E-04 -.307E-04 0.354E-04
-.952E+02 0.151E+02 -.726E+01 0.100E+03 -.168E+02 0.639E+01 -.501E+01 0.169E+01 0.794E+00 -.261E-04 -.355E-04 0.272E-05
-.371E+02 -.608E+02 0.780E+02 0.401E+02 0.672E+02 -.812E+02 -.315E+01 -.656E+01 0.326E+01 0.246E-04 0.335E-04 -.482E-04
0.887E+01 -.958E+01 -.843E+02 -.855E+01 0.911E+01 0.900E+02 -.258E+00 0.494E+00 -.544E+01 0.108E-04 -.399E-04 0.517E-04
0.402E+02 0.290E+02 -.316E+01 -.435E+02 -.335E+02 0.129E+01 0.295E+01 0.428E+01 0.183E+01 0.608E-05 -.212E-04 0.321E-04
0.439E+02 -.630E+02 -.846E+01 -.466E+02 0.677E+02 0.722E+01 0.269E+01 -.454E+01 0.123E+01 -.438E-05 -.161E-04 0.237E-04
0.115E+02 -.822E+02 0.142E+02 -.117E+02 0.872E+02 -.163E+02 0.201E+00 -.494E+01 0.215E+01 -.708E-05 -.409E-04 0.255E-04
0.426E+01 -.360E+02 -.735E+02 -.404E+01 0.366E+02 0.788E+02 -.199E+00 -.594E+00 -.534E+01 -.502E-05 -.322E-04 0.584E-04
0.620E+02 -.149E+02 -.306E-01 -.668E+02 0.125E+02 -.110E+01 0.477E+01 0.233E+01 0.111E+01 -.104E-04 -.428E-04 0.224E-04
-.340E+02 -.883E+02 0.882E+02 0.359E+02 0.945E+02 -.934E+02 -.190E+01 -.624E+01 0.514E+01 -.286E-05 -.268E-04 -.516E-04
-.379E+02 -.879E+02 -.727E+02 0.382E+02 0.934E+02 0.781E+02 -.378E+00 -.568E+01 -.575E+01 -.183E-04 0.688E-05 0.751E-04
-.467E+02 0.149E+02 0.518E+02 0.473E+02 -.151E+02 -.546E+02 -.662E+00 0.150E+00 0.294E+01 0.388E-04 0.866E-04 0.749E-05
-.719E+02 0.268E+02 -.190E+02 0.745E+02 -.277E+02 0.207E+02 -.247E+01 0.882E+00 -.172E+01 -.387E-04 0.241E-04 0.105E-03
0.366E+02 0.448E+02 0.371E+00 -.392E+02 -.461E+02 0.594E+00 0.262E+01 0.132E+01 -.929E+00 -.131E-03 0.452E-04 0.756E-04
0.595E+01 0.186E+01 0.529E+02 -.644E+01 -.316E+00 -.551E+02 0.546E+00 -.170E+01 0.241E+01 -.787E-04 0.133E-03 -.241E-04
0.354E+02 -.192E+01 -.290E+02 -.379E+02 0.412E+01 0.292E+02 0.240E+01 -.204E+01 -.253E+00 0.114E-03 -.102E-04 0.120E-03
0.170E+02 0.579E+02 -.253E+02 -.180E+02 -.606E+02 0.257E+02 0.104E+01 0.284E+01 -.388E+00 0.709E-04 0.119E-03 0.108E-03
-.279E+02 -.594E+02 -.563E+02 0.295E+02 0.680E+02 0.585E+02 -.127E+01 -.748E+01 -.185E+01 -.873E-04 -.410E-03 -.825E-04
-.771E+02 0.587E+02 -.455E+02 0.837E+02 -.635E+02 0.472E+02 -.595E+01 0.441E+01 -.157E+01 -.358E-03 0.279E-03 -.732E-04
-.698E+02 0.124E+02 0.645E+02 0.743E+02 -.111E+02 -.686E+02 -.491E+01 -.142E+01 0.457E+01 0.213E-03 0.106E-03 -.161E-03
-.349E+02 0.843E+02 -.315E+02 0.367E+02 -.897E+02 0.356E+02 -.190E+01 0.546E+01 -.416E+01 0.749E-04 -.166E-03 0.209E-03
-----------------------------------------------------------------------------------------------
0.347E+02 -.549E+02 -.309E+02 0.128E-12 0.568E-13 -.320E-12 -.347E+02 0.549E+02 0.310E+02 0.740E-03 0.622E-04 0.515E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41589 10.54094 4.85205 -0.155510 0.037146 -0.028564
7.97143 7.92960 4.13376 -0.031130 -0.000754 -0.013900
4.06777 9.11447 3.37545 -0.012574 -0.032293 -0.011151
19.50180 12.81454 7.33456 -0.143690 -0.232671 -0.016020
16.65616 11.62483 7.53963 0.111946 -0.091223 -0.122396
17.90798 15.51374 7.32554 0.007478 0.017254 -0.013551
8.01863 9.79123 4.22585 0.081226 0.030467 0.047976
5.01255 10.70966 3.64229 -0.000472 0.018083 -0.011225
10.74085 10.78225 5.36725 0.024309 0.050803 -0.164971
13.35321 9.45380 5.27138 0.242840 0.151227 0.279809
11.18877 8.43157 7.24668 0.002438 0.024381 -0.257566
18.30638 11.51287 6.68050 -0.192677 0.221668 -0.110912
19.35073 14.53355 6.64655 -0.060791 -0.111506 0.100598
19.13892 8.44070 6.56945 -0.045036 -0.175640 -0.352325
17.18051 6.42433 5.51913 -0.492572 0.062532 -0.725887
17.00957 7.33898 8.42171 0.532020 -0.259247 0.251309
8.40705 10.43001 2.75157 -0.046203 0.013842 -0.031680
9.19051 10.22682 5.30637 0.020175 0.004213 0.024910
5.73963 11.24109 2.22737 0.114022 -0.129523 0.211273
3.94589 11.92005 4.06563 0.146123 0.036945 -0.074596
18.06272 11.68691 5.04528 0.154014 0.092261 0.074783
18.88697 10.00558 6.98448 0.043015 0.083930 0.081240
19.20995 14.29562 4.99836 0.001763 0.007506 -0.096598
20.75756 15.38715 6.86325 0.177577 0.423621 0.266478
11.76215 9.49944 5.96670 0.059055 -0.090346 0.016353
10.33062 9.20262 8.51593 -0.217318 -0.032842 -0.012972
13.87480 11.10621 5.22283 0.273444 -0.187261 -0.397824
17.75696 7.40825 6.81669 0.207330 0.434239 0.711519
18.08909 7.71693 9.73401 -1.132636 -0.776753 -0.824851
18.19792 5.16623 4.93599 0.634912 -0.119993 -0.369469
6.06855 9.97381 5.73305 -0.000082 0.012706 -0.003784
6.65793 11.55965 5.20698 0.004766 -0.040167 -0.009916
7.65293 10.85922 2.29531 0.016357 -0.012298 -0.003259
7.81243 7.46853 5.11858 -0.011033 -0.009742 0.034202
8.92117 7.54716 3.73278 0.027005 -0.003653 -0.011886
7.16902 7.59516 3.46012 -0.022840 -0.043991 -0.019585
3.27167 9.24228 2.62398 0.024954 -0.015570 0.029051
3.59988 8.76642 4.31177 0.013216 0.009243 -0.045722
4.73561 8.31183 3.02326 -0.031037 0.037370 0.013238
5.18044 11.69688 1.58540 -0.133495 0.111833 -0.156577
3.10029 11.66076 4.45324 -0.155218 -0.044957 0.068680
11.22501 11.19099 4.01199 -0.099453 -0.050473 0.107913
10.74810 11.95274 6.29498 -0.015548 -0.016208 -0.002393
14.19694 8.53841 6.11524 -0.095256 -0.006210 -0.049726
13.42215 8.98890 3.86717 -0.063537 -0.117842 -0.209017
10.25009 7.43624 6.65613 -0.022574 -0.028378 0.022002
12.38622 7.76510 7.81754 0.076843 -0.027830 0.032427
9.37735 9.52326 8.35300 0.068058 -0.007775 0.033578
10.80942 9.80636 9.17403 0.060496 0.107258 0.109174
14.70896 11.37799 4.69736 -0.137720 -0.090848 -0.045013
13.84567 11.62356 6.08590 -0.006008 0.292914 0.497762
19.36683 12.83590 8.42851 0.027163 0.067434 0.055892
20.53302 12.47228 7.16013 0.100071 -0.001840 -0.074757
18.46080 12.50178 4.66665 -0.063082 -0.100772 0.081429
16.71952 11.53145 8.62698 0.060224 0.024825 0.212833
16.07151 10.77652 7.17309 -0.284928 -0.138318 -0.042167
16.11876 12.54623 7.29107 -0.059327 0.132793 -0.007951
17.87932 16.51976 6.88285 0.000729 0.061946 -0.022188
17.96430 15.63111 8.41802 0.027749 -0.010383 0.033510
16.94776 15.03141 7.09794 -0.036500 -0.059333 -0.018712
19.43274 15.04036 4.41784 -0.005053 0.003801 -0.013666
20.77382 16.06670 7.56426 0.000937 -0.236477 -0.268071
19.46755 8.34097 5.10393 0.002554 0.000844 0.156164
20.30601 8.01580 7.38064 0.077931 -0.090864 0.068152
15.91708 5.78762 6.00028 0.048546 0.025496 0.036090
16.92059 7.28435 4.30651 0.058475 -0.154696 0.230321
15.89751 8.30756 8.53568 -0.143558 0.150384 -0.008679
16.51019 5.93579 8.59974 0.040110 0.138984 -0.019844
18.26058 8.66704 9.95856 0.237599 1.118485 0.300766
18.88239 7.13988 9.93095 0.578237 -0.397124 0.140045
18.94721 5.38465 4.26073 -0.441234 -0.110788 0.386852
18.48005 4.39366 5.53871 -0.027617 0.050151 -0.046958
-----------------------------------------------------------------------------------
total drift: 0.004888 -0.022929 0.014826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3713190011 eV
energy without entropy= -383.4225964193 energy(sigma->0) = -383.38841147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.507 0.017 2.197
3 0.671 1.502 0.017 2.190
4 0.672 1.496 0.013 2.181
5 0.674 1.516 0.018 2.207
6 0.672 1.506 0.017 2.195
7 0.668 0.965 0.336 1.969
8 0.672 0.958 0.317 1.947
9 0.678 0.962 0.268 1.908
10 0.681 0.987 0.238 1.906
11 0.680 0.985 0.237 1.901
12 0.666 0.961 0.335 1.961
13 0.673 0.965 0.323 1.961
14 0.673 0.964 0.275 1.912
15 0.678 0.988 0.246 1.912
16 0.679 0.970 0.228 1.876
17 1.244 2.950 0.010 4.204
18 1.237 2.971 0.005 4.213
19 1.241 2.955 0.010 4.206
20 1.245 2.946 0.011 4.201
21 1.244 2.944 0.010 4.198
22 1.234 2.982 0.005 4.220
23 1.242 2.954 0.010 4.206
24 1.245 2.943 0.010 4.198
25 0.973 2.197 0.006 3.177
26 0.962 2.242 0.014 3.218
27 0.968 2.232 0.014 3.214
28 0.975 2.199 0.006 3.179
29 0.962 2.257 0.015 3.233
30 0.965 2.226 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.165 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.166
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.153 0.001 0.000 0.154
68 0.151 0.001 0.000 0.151
69 0.168 0.005 0.000 0.173
70 0.166 0.004 0.000 0.170
71 0.157 0.004 0.000 0.161
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.04 92.00
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 715.068
User time (sec): 641.478
System time (sec): 73.589
Elapsed time (sec): 717.168
Maximum memory used (kb): 1304872.
Average memory used (kb): N/A
Minor page faults: 384620
Major page faults: 0
Voluntary context switches: 12625