iterations/neb0_image05_iter62_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 10:59:29
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 0.324- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.88
5 0.558 0.581 0.509- 57 1.09 55 1.10 56 1.10 12 1.85
6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.444 0.473 0.348- 44 1.49 45 1.50 27 1.72 25 1.73
11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.611 0.576 0.448- 22 1.64 21 1.66 5 1.85 4 1.88
13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88
14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74
15 0.572 0.321 0.366- 65 1.49 66 1.50 30 1.73 28 1.78
16 0.567 0.367 0.561- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.67
20 0.132 0.596 0.273- 41 0.97 8 1.67
21 0.600 0.586 0.340- 54 0.98 12 1.66
22 0.631 0.501 0.465- 12 1.64 14 1.64
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.456- 62 0.96 13 1.67
25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76
26 0.345 0.460 0.568- 48 1.01 49 1.02 11 1.73
27 0.458 0.556 0.339- 50 1.00 51 1.01 10 1.72
28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78
29 0.602 0.385 0.647- 70 1.03 69 1.04 16 1.72
30 0.606 0.258 0.327- 71 1.00 72 1.01 15 1.73
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.121 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.374 0.559 0.269- 9 1.48
43 0.359 0.598 0.421- 9 1.50
44 0.473 0.431 0.405- 10 1.49
45 0.446 0.444 0.255- 10 1.50
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.01
49 0.360 0.491 0.612- 26 1.02
50 0.488 0.566 0.313- 27 1.00
51 0.454 0.583 0.395- 27 1.01
52 0.647 0.642 0.561- 4 1.10
53 0.687 0.626 0.478- 4 1.11
54 0.614 0.624 0.311- 21 0.98
55 0.561 0.581 0.581- 5 1.10
56 0.540 0.536 0.487- 5 1.10
57 0.538 0.625 0.489- 5 1.09
58 0.595 0.826 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.472- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.503- 24 0.96
63 0.648 0.417 0.340- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.365 0.286- 15 1.50
67 0.529 0.415 0.569- 16 1.49
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.664- 29 1.04
70 0.630 0.356 0.662- 29 1.03
71 0.630 0.269 0.284- 30 1.00
72 0.615 0.219 0.367- 30 1.01
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)
0.214334000 0.527000520 0.323639320
0.266162200 0.396220950 0.276665740
0.136168060 0.455536380 0.225660540
0.652066610 0.640775150 0.488215050
0.557781220 0.581177560 0.508779380
0.596622720 0.775865950 0.487387690
0.267833610 0.489343380 0.282364190
0.167586210 0.535351120 0.243402680
0.358182250 0.539217840 0.358260020
0.444051200 0.472805360 0.347654370
0.373305790 0.421281950 0.482847990
0.611372920 0.576465650 0.447512220
0.645343600 0.727048130 0.442407700
0.637725630 0.422234580 0.436911000
0.571562620 0.321224260 0.365879420
0.566921660 0.366555370 0.560559960
0.280601750 0.520195500 0.183349590
0.306733860 0.512036560 0.354783960
0.191666570 0.562116330 0.149397050
0.132070710 0.595597590 0.272608670
0.599959870 0.585535290 0.339789810
0.630597790 0.500880160 0.465395490
0.639930000 0.715277810 0.332196220
0.691929360 0.771286300 0.456179020
0.392017050 0.474315200 0.397037250
0.344660470 0.459672180 0.568460940
0.458020030 0.555721100 0.339293630
0.591614890 0.371359050 0.455128690
0.601943050 0.385314690 0.647494080
0.606264670 0.258158240 0.327373380
0.202892660 0.498883570 0.382614670
0.222558570 0.577771890 0.347344650
0.255809460 0.542652690 0.153550390
0.260662720 0.372880330 0.342174690
0.297749460 0.376877220 0.249680620
0.239374180 0.379689920 0.231487510
0.109645470 0.462094430 0.175726640
0.120506050 0.438408850 0.288028250
0.158083520 0.415063700 0.202321380
0.172735370 0.585053670 0.106394700
0.103741680 0.582001670 0.298246810
0.374273590 0.559348230 0.268567110
0.358689480 0.597519300 0.421004630
0.473429470 0.430543790 0.404767620
0.446300770 0.443865270 0.255464350
0.341828400 0.370993570 0.445389690
0.413261360 0.388013360 0.522208490
0.313143270 0.476061760 0.557857390
0.360357760 0.490552100 0.612462530
0.487848840 0.566125260 0.312671470
0.453544870 0.583379650 0.395229280
0.646604760 0.642451470 0.560937630
0.687287940 0.626350570 0.477833810
0.613864510 0.624342970 0.311279610
0.561152390 0.580588500 0.581481890
0.539768600 0.535975700 0.487260170
0.538195410 0.624693720 0.489442580
0.595483060 0.826372960 0.458101600
0.598471440 0.781961330 0.560228340
0.564413540 0.751896690 0.472445190
0.647345100 0.752063930 0.292741370
0.692244350 0.803902240 0.503267570
0.648412970 0.417155670 0.340183980
0.676763120 0.400756660 0.491696420
0.529999760 0.289416020 0.399641450
0.563585490 0.364516260 0.286208400
0.529390310 0.414908230 0.568868410
0.549931530 0.296858210 0.572329990
0.608149190 0.434973070 0.663696560
0.629503640 0.356422250 0.661606190
0.630473190 0.268909740 0.283563700
0.615170180 0.219436270 0.367165350
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)
0.21433400 0.52700052 0.32363932
0.26616220 0.39622095 0.27666574
0.13616806 0.45553638 0.22566054
0.65206661 0.64077515 0.48821505
0.55778122 0.58117756 0.50877938
0.59662272 0.77586595 0.48738769
0.26783361 0.48934338 0.28236419
0.16758621 0.53535112 0.24340268
0.35818225 0.53921784 0.35826002
0.44405120 0.47280536 0.34765437
0.37330579 0.42128195 0.48284799
0.61137292 0.57646565 0.44751222
0.64534360 0.72704813 0.44240770
0.63772563 0.42223458 0.43691100
0.57156262 0.32122426 0.36587942
0.56692166 0.36655537 0.56055996
0.28060175 0.52019550 0.18334959
0.30673386 0.51203656 0.35478396
0.19166657 0.56211633 0.14939705
0.13207071 0.59559759 0.27260867
0.59995987 0.58553529 0.33978981
0.63059779 0.50088016 0.46539549
0.63993000 0.71527781 0.33219622
0.69192936 0.77128630 0.45617902
0.39201705 0.47431520 0.39703725
0.34466047 0.45967218 0.56846094
0.45802003 0.55572110 0.33929363
0.59161489 0.37135905 0.45512869
0.60194305 0.38531469 0.64749408
0.60626467 0.25815824 0.32737338
0.20289266 0.49888357 0.38261467
0.22255857 0.57777189 0.34734465
0.25580946 0.54265269 0.15355039
0.26066272 0.37288033 0.34217469
0.29774946 0.37687722 0.24968062
0.23937418 0.37968992 0.23148751
0.10964547 0.46209443 0.17572664
0.12050605 0.43840885 0.28802825
0.15808352 0.41506370 0.20232138
0.17273537 0.58505367 0.10639470
0.10374168 0.58200167 0.29824681
0.37427359 0.55934823 0.26856711
0.35868948 0.59751930 0.42100463
0.47342947 0.43054379 0.40476762
0.44630077 0.44386527 0.25546435
0.34182840 0.37099357 0.44538969
0.41326136 0.38801336 0.52220849
0.31314327 0.47606176 0.55785739
0.36035776 0.49055210 0.61246253
0.48784884 0.56612526 0.31267147
0.45354487 0.58337965 0.39522928
0.64660476 0.64245147 0.56093763
0.68728794 0.62635057 0.47783381
0.61386451 0.62434297 0.31127961
0.56115239 0.58058850 0.58148189
0.53976860 0.53597570 0.48726017
0.53819541 0.62469372 0.48944258
0.59548306 0.82637296 0.45810160
0.59847144 0.78196133 0.56022834
0.56441354 0.75189669 0.47244519
0.64734510 0.75206393 0.29274137
0.69224435 0.80390224 0.50326757
0.64841297 0.41715567 0.34018398
0.67676312 0.40075666 0.49169642
0.52999976 0.28941602 0.39964145
0.56358549 0.36451626 0.28620840
0.52939031 0.41490823 0.56886841
0.54993153 0.29685821 0.57232999
0.60814919 0.43497307 0.66369656
0.62950364 0.35642225 0.66160619
0.63047319 0.26890974 0.28356370
0.61517018 0.21943627 0.36716535
position of ions in cartesian coordinates (Angst):
6.43002000 10.54001040 4.85458980
7.98486600 7.92441900 4.14998610
4.08504180 9.11072760 3.38490810
19.56199830 12.81550300 7.32322575
16.73343660 11.62355120 7.63169070
17.89868160 15.51731900 7.31081535
8.03500830 9.78686760 4.23546285
5.02758630 10.70702240 3.65104020
10.74546750 10.78435680 5.37390030
13.32153600 9.45610720 5.21481555
11.19917370 8.42563900 7.24271985
18.34118760 11.52931300 6.71268330
19.36030800 14.54096260 6.63611550
19.13176890 8.44469160 6.55366500
17.14687860 6.42448520 5.48819130
17.00764980 7.33110740 8.40839940
8.41805250 10.40391000 2.75024385
9.20201580 10.24073120 5.32175940
5.74999710 11.24232660 2.24095575
3.96212130 11.91195180 4.08913005
17.99879610 11.71070580 5.09684715
18.91793370 10.01760320 6.98093235
19.19790000 14.30555620 4.98294330
20.75788080 15.42572600 6.84268530
11.76051150 9.48630400 5.95555875
10.33981410 9.19344360 8.52691410
13.74060090 11.11442200 5.08940445
17.74844670 7.42718100 6.82693035
18.05829150 7.70629380 9.71241120
18.18794010 5.16316480 4.91060070
6.08677980 9.97767140 5.73922005
6.67675710 11.55543780 5.21016975
7.67428380 10.85305380 2.30325585
7.81988160 7.45760660 5.13262035
8.93248380 7.53754440 3.74520930
7.18122540 7.59379840 3.47231265
3.28936410 9.24188860 2.63589960
3.61518150 8.76817700 4.32042375
4.74250560 8.30127400 3.03482070
5.18206110 11.70107340 1.59592050
3.11225040 11.64003340 4.47370215
11.22820770 11.18696460 4.02850665
10.76068440 11.95038600 6.31506945
14.20288410 8.61087580 6.07151430
13.38902310 8.87730540 3.83196525
10.25485200 7.41987140 6.68084535
12.39784080 7.76026720 7.83312735
9.39429810 9.52123520 8.36786085
10.81073280 9.81104200 9.18693795
14.63546520 11.32250520 4.69007205
13.60634610 11.66759300 5.92843920
19.39814280 12.84902940 8.41406445
20.61863820 12.52701140 7.16750715
18.41593530 12.48685940 4.66919415
16.83457170 11.61177000 8.72222835
16.19305800 10.71951400 7.30890255
16.14586230 12.49387440 7.34163870
17.86449180 16.52745920 6.87152400
17.95414320 15.63922660 8.40342510
16.93240620 15.03793380 7.08667785
19.42035300 15.04127860 4.39112055
20.76733050 16.07804480 7.54901355
19.45238910 8.34311340 5.10275970
20.30289360 8.01513320 7.37544630
15.89999280 5.78832040 5.99462175
16.90756470 7.29032520 4.29312600
15.88170930 8.29816460 8.53302615
16.49794590 5.93716420 8.58494985
18.24447570 8.69946140 9.95544840
18.88510920 7.12844500 9.92409285
18.91419570 5.37819480 4.25345550
18.45510540 4.38872540 5.50748025
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2386
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448692E+04 (-0.4422936E+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 = 14578.37690554
-Hartree energ DENC = -20093.80998862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01738045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03891804
eigenvalues EBANDS = -1105.78087262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.69229497 eV
energy without entropy = 1448.65337693 energy(sigma->0) = 1448.67932229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218276E+04 (-0.1141164E+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 = 14578.37690554
-Hartree energ DENC = -20093.80998862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01738045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05896148
eigenvalues EBANDS = -2324.07645244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.41675860 eV
energy without entropy = 230.35779712 energy(sigma->0) = 230.39710477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5949122E+03 (-0.5917447E+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 = 14578.37690554
-Hartree energ DENC = -20093.80998862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01738045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02522234
eigenvalues EBANDS = -2918.95488390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.49541201 eV
energy without entropy = -364.52063435 energy(sigma->0) = -364.50381946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6888151E+02 (-0.6862514E+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 = 14578.37690554
-Hartree energ DENC = -20093.80998862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01738045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02904356
eigenvalues EBANDS = -2987.84021845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37692534 eV
energy without entropy = -433.40596890 energy(sigma->0) = -433.38660653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1554785E+01 (-0.1552033E+01)
number of electron 184.0000118 magnetization
augmentation part 8.2932544 magnetization
Broyden mixing:
rms(total) = 0.42736E+01 rms(broyden)= 0.42712E+01
rms(prec ) = 0.44338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20093.80998862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01738045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02949369
eigenvalues EBANDS = -2989.39545317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93170993 eV
energy without entropy = -434.96120362 energy(sigma->0) = -434.94154116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4609047E+02 (-0.1498375E+02)
number of electron 184.0000105 magnetization
augmentation part 6.3913777 magnetization
Broyden mixing:
rms(total) = 0.20895E+01 rms(broyden)= 0.20887E+01
rms(prec ) = 0.21278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20523.38312587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36291178
PAW double counting = 10146.51887208 -10001.04333074
entropy T*S EENTRO = 0.04356996
eigenvalues EBANDS = -2533.95874726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84123890 eV
energy without entropy = -388.88480887 energy(sigma->0) = -388.85576222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475024E+01 (-0.1338665E+01)
number of electron 184.0000105 magnetization
augmentation part 6.1014823 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20666.22311117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56435085
PAW double counting = 15074.38809479 -14929.63285718
entropy T*S EENTRO = 0.02900936
eigenvalues EBANDS = -2395.11031299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36621518 eV
energy without entropy = -385.39522455 energy(sigma->0) = -385.37588497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467756E+01 (-0.2288238E+00)
number of electron 184.0000103 magnetization
augmentation part 6.1913206 magnetization
Broyden mixing:
rms(total) = 0.43810E+00 rms(broyden)= 0.43803E+00
rms(prec ) = 0.45795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.2458 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20739.85808323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55948880
PAW double counting = 17301.24572083 -17156.70637534
entropy T*S EENTRO = 0.04418882
eigenvalues EBANDS = -2323.80200984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89845883 eV
energy without entropy = -383.94264765 energy(sigma->0) = -383.91318843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5499480E+00 (-0.1225176E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1766132 magnetization
Broyden mixing:
rms(total) = 0.12715E+00 rms(broyden)= 0.12700E+00
rms(prec ) = 0.14594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.3044 1.0502 1.0502 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20821.89364155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61382405
PAW double counting = 18960.01920448 -18815.77072420
entropy T*S EENTRO = 0.03716792
eigenvalues EBANDS = -2244.97295270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34851087 eV
energy without entropy = -383.38567879 energy(sigma->0) = -383.36090017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7202451E-01 (-0.2680829E-01)
number of electron 184.0000103 magnetization
augmentation part 6.1582593 magnetization
Broyden mixing:
rms(total) = 0.90026E-01 rms(broyden)= 0.89924E-01
rms(prec ) = 0.10624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.2950 1.1843 0.8967 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20841.66410515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22314883
PAW double counting = 19078.29446264 -18934.03778608
entropy T*S EENTRO = 0.04041397
eigenvalues EBANDS = -2225.75123170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27648635 eV
energy without entropy = -383.31690032 energy(sigma->0) = -383.28995768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2585686E-01 (-0.5891792E-02)
number of electron 184.0000103 magnetization
augmentation part 6.1565788 magnetization
Broyden mixing:
rms(total) = 0.66261E-01 rms(broyden)= 0.66203E-01
rms(prec ) = 0.82263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.1892 1.5265 1.0814 1.0814 0.7009 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20852.13166165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41140727
PAW double counting = 19084.64556564 -18940.34858543
entropy T*S EENTRO = 0.04644395
eigenvalues EBANDS = -2215.49241040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25062949 eV
energy without entropy = -383.29707344 energy(sigma->0) = -383.26611080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2710415E-01 (-0.3186936E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1580999 magnetization
Broyden mixing:
rms(total) = 0.49051E-01 rms(broyden)= 0.48979E-01
rms(prec ) = 0.64249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.1040 2.1040 1.1371 1.1371 0.8821 0.5793 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20868.10758462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65537317
PAW double counting = 19061.60429191 -18917.24955663
entropy T*S EENTRO = 0.05501801
eigenvalues EBANDS = -2199.79967832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22352534 eV
energy without entropy = -383.27854335 energy(sigma->0) = -383.24186468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9655016E-02 (-0.7391718E-02)
number of electron 184.0000103 magnetization
augmentation part 6.1527036 magnetization
Broyden mixing:
rms(total) = 0.70524E-01 rms(broyden)= 0.70358E-01
rms(prec ) = 0.81845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
2.2357 2.2357 1.0642 1.0642 0.8629 0.8629 0.4379 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20882.70039397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91861002
PAW double counting = 19064.12049614 -18919.73452219
entropy T*S EENTRO = 0.04753905
eigenvalues EBANDS = -2185.48421050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21387032 eV
energy without entropy = -383.26140938 energy(sigma->0) = -383.22971668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.7244725E-02 (-0.2685622E-02)
number of electron 184.0000103 magnetization
augmentation part 6.1528908 magnetization
Broyden mixing:
rms(total) = 0.31639E-01 rms(broyden)= 0.31409E-01
rms(prec ) = 0.42468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
2.4290 2.4290 1.0914 1.0914 0.7800 0.7800 0.7466 0.5982 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20888.55431509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00828908
PAW double counting = 19058.00568843 -18913.61074434
entropy T*S EENTRO = 0.05310718
eigenvalues EBANDS = -2179.72726200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20662560 eV
energy without entropy = -383.25973278 energy(sigma->0) = -383.22432799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1124922E-02 (-0.5582247E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1513536 magnetization
Broyden mixing:
rms(total) = 0.19174E-01 rms(broyden)= 0.19143E-01
rms(prec ) = 0.28516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.9810 2.5935 1.1499 1.1499 1.0146 1.0146 0.9241 0.5717 0.5717 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20899.36668101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16033836
PAW double counting = 19047.97675130 -18903.56275479
entropy T*S EENTRO = 0.05046139
eigenvalues EBANDS = -2169.08222708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20550068 eV
energy without entropy = -383.25596207 energy(sigma->0) = -383.22232114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5455154E-02 (-0.7673383E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1493574 magnetization
Broyden mixing:
rms(total) = 0.17222E-01 rms(broyden)= 0.17196E-01
rms(prec ) = 0.22952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
3.3263 2.5117 1.2020 1.2020 0.9386 0.9386 0.9762 0.8630 0.5313 0.5313
0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20913.63379115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32825955
PAW double counting = 19026.13925597 -18881.70601580
entropy T*S EENTRO = 0.04953865
eigenvalues EBANDS = -2155.00681419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21095583 eV
energy without entropy = -383.26049448 energy(sigma->0) = -383.22746871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6155587E-02 (-0.4306439E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1491768 magnetization
Broyden mixing:
rms(total) = 0.12424E-01 rms(broyden)= 0.12390E-01
rms(prec ) = 0.16593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
3.8636 2.4773 1.4123 1.4123 0.9507 0.9507 1.0064 1.0064 0.6425 0.6425
0.4246 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20919.35387150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37920629
PAW double counting = 19017.65908418 -18873.22346394
entropy T*S EENTRO = 0.05050120
eigenvalues EBANDS = -2149.34717878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21711142 eV
energy without entropy = -383.26761261 energy(sigma->0) = -383.23394515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1153763E-01 (-0.2124358E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1493887 magnetization
Broyden mixing:
rms(total) = 0.14229E-01 rms(broyden)= 0.14198E-01
rms(prec ) = 0.16582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
5.0304 2.4317 2.4317 1.1621 1.1621 1.0180 1.0180 0.9162 0.9162 0.6096
0.6096 0.4495 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20927.54680028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42712640
PAW double counting = 19005.39829665 -18860.95829333
entropy T*S EENTRO = 0.05185330
eigenvalues EBANDS = -2141.21944292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22864905 eV
energy without entropy = -383.28050234 energy(sigma->0) = -383.24593348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9348714E-02 (-0.2078152E-03)
number of electron 184.0000103 magnetization
augmentation part 6.1485589 magnetization
Broyden mixing:
rms(total) = 0.67526E-02 rms(broyden)= 0.67148E-02
rms(prec ) = 0.79533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
5.3414 2.4988 2.4988 1.2679 1.2679 1.0585 1.0585 0.8191 0.8191 0.7898
0.6146 0.6146 0.4599 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20932.82319866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44926868
PAW double counting = 19002.91091234 -18858.46971839
entropy T*S EENTRO = 0.05020085
eigenvalues EBANDS = -2135.97407371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23799776 eV
energy without entropy = -383.28819861 energy(sigma->0) = -383.25473138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5071125E-02 (-0.7506061E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1489144 magnetization
Broyden mixing:
rms(total) = 0.46060E-02 rms(broyden)= 0.45860E-02
rms(prec ) = 0.55493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
5.8232 2.7811 2.4790 1.4523 1.4523 1.1686 1.0127 1.0127 0.8497 0.8497
0.6279 0.6279 0.6267 0.4719 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20933.85105772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44648478
PAW double counting = 19005.82931782 -18861.38801930
entropy T*S EENTRO = 0.05049498
eigenvalues EBANDS = -2134.94890060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24306889 eV
energy without entropy = -383.29356387 energy(sigma->0) = -383.25990055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5952855E-02 (-0.3525275E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1486716 magnetization
Broyden mixing:
rms(total) = 0.34849E-02 rms(broyden)= 0.34818E-02
rms(prec ) = 0.41183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
6.6450 2.9710 2.3844 1.6114 1.2887 1.2887 0.9906 0.9906 0.8908 0.8908
0.7463 0.7463 0.6167 0.6167 0.4660 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20935.03300380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44060511
PAW double counting = 19011.01248032 -18866.57098338
entropy T*S EENTRO = 0.05063181
eigenvalues EBANDS = -2133.76736294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24902174 eV
energy without entropy = -383.29965355 energy(sigma->0) = -383.26589901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2282918E-02 (-0.7018176E-05)
number of electron 184.0000103 magnetization
augmentation part 6.1486817 magnetization
Broyden mixing:
rms(total) = 0.24571E-02 rms(broyden)= 0.24566E-02
rms(prec ) = 0.29437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
7.0391 3.4007 2.3181 2.1582 1.3417 1.1695 1.1695 1.0697 1.0697 0.8438
0.8438 0.9066 0.7686 0.6299 0.6299 0.3632 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20935.56049974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43713131
PAW double counting = 19010.93829231 -18866.49578881
entropy T*S EENTRO = 0.05055161
eigenvalues EBANDS = -2133.23960247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25130466 eV
energy without entropy = -383.30185627 energy(sigma->0) = -383.26815520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3985402E-02 (-0.3197254E-04)
number of electron 184.0000103 magnetization
augmentation part 6.1486422 magnetization
Broyden mixing:
rms(total) = 0.13137E-02 rms(broyden)= 0.13052E-02
rms(prec ) = 0.15316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
7.5348 3.9633 2.4477 2.4477 1.3875 1.1219 1.1219 1.0368 1.0368 0.8498
0.8498 0.8525 0.8525 0.7539 0.6341 0.6341 0.4685 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20935.89622100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42943630
PAW double counting = 19014.11036336 -18869.66757846
entropy T*S EENTRO = 0.05048942
eigenvalues EBANDS = -2132.90039083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25529006 eV
energy without entropy = -383.30577949 energy(sigma->0) = -383.27211987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9579293E-03 (-0.3943542E-05)
number of electron 184.0000103 magnetization
augmentation part 6.1485388 magnetization
Broyden mixing:
rms(total) = 0.12018E-02 rms(broyden)= 0.12013E-02
rms(prec ) = 0.13509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
7.6778 4.0242 2.4696 2.4696 1.3721 1.3721 0.9960 0.9960 1.0275 1.0275
0.8681 0.8681 0.9301 0.7200 0.7200 0.6342 0.6342 0.3632 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.04491596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42835712
PAW double counting = 19014.96521135 -18870.52254512
entropy T*S EENTRO = 0.05047840
eigenvalues EBANDS = -2132.75144492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25624799 eV
energy without entropy = -383.30672639 energy(sigma->0) = -383.27307412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3134119E-03 (-0.8347987E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1485175 magnetization
Broyden mixing:
rms(total) = 0.80883E-03 rms(broyden)= 0.80871E-03
rms(prec ) = 0.95564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
7.9428 4.6604 2.5694 2.5694 1.5447 1.5447 1.0964 1.0964 1.2244 1.0413
1.0413 0.8550 0.8550 0.8389 0.8389 0.7444 0.6323 0.6323 0.4683 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.06687884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42746142
PAW double counting = 19014.38583091 -18869.94317129
entropy T*S EENTRO = 0.05048147
eigenvalues EBANDS = -2132.72889621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25656140 eV
energy without entropy = -383.30704287 energy(sigma->0) = -383.27338856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7327978E-03 (-0.3870175E-05)
number of electron 184.0000103 magnetization
augmentation part 6.1484934 magnetization
Broyden mixing:
rms(total) = 0.53568E-03 rms(broyden)= 0.53447E-03
rms(prec ) = 0.60805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
8.0842 4.9781 2.5549 2.5549 2.1856 1.0942 1.0942 1.2562 1.2562 1.0337
1.0337 0.8393 0.8393 0.9161 0.9161 0.7266 0.7266 0.6328 0.6328 0.3632
0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.13577984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42725813
PAW double counting = 19014.01855380 -18869.57619160
entropy T*S EENTRO = 0.05045615
eigenvalues EBANDS = -2132.66020198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25729420 eV
energy without entropy = -383.30775035 energy(sigma->0) = -383.27411292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1400468E-03 (-0.2633812E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1484895 magnetization
Broyden mixing:
rms(total) = 0.36503E-03 rms(broyden)= 0.36477E-03
rms(prec ) = 0.41791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
8.4204 5.3433 2.9876 2.6950 2.1227 1.2009 1.2009 1.3545 1.2723 1.2723
1.0185 1.0185 1.0147 0.8485 0.8485 0.7723 0.7723 0.3632 0.7381 0.6322
0.6322 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.15620158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42726531
PAW double counting = 19013.87574217 -18869.43343885
entropy T*S EENTRO = 0.05048201
eigenvalues EBANDS = -2132.63989446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25743425 eV
energy without entropy = -383.30791626 energy(sigma->0) = -383.27426159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1583485E-03 (-0.6890776E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1485337 magnetization
Broyden mixing:
rms(total) = 0.23934E-03 rms(broyden)= 0.23913E-03
rms(prec ) = 0.27686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
8.4763 5.5257 2.9910 2.5244 2.0374 1.6427 1.2114 1.2114 1.0766 1.0766
1.1127 1.1127 1.1231 0.8602 0.8602 0.3632 0.4683 0.8119 0.8119 0.6321
0.6321 0.7299 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.17261931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42685942
PAW double counting = 19013.32970780 -18868.88726687
entropy T*S EENTRO = 0.05047993
eigenvalues EBANDS = -2132.62336470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25759260 eV
energy without entropy = -383.30807253 energy(sigma->0) = -383.27441924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2144192E-04 (-0.1087419E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1485308 magnetization
Broyden mixing:
rms(total) = 0.17476E-03 rms(broyden)= 0.17460E-03
rms(prec ) = 0.20781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
8.5450 5.7364 3.2590 2.4772 2.2503 1.6654 1.3095 1.3095 1.3667 1.3667
1.1482 1.1482 1.0201 1.0201 0.8512 0.8512 0.7986 0.7986 0.7866 0.7866
0.6324 0.6324 0.3632 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.18039183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42702630
PAW double counting = 19013.48492298 -18869.04252804
entropy T*S EENTRO = 0.05049334
eigenvalues EBANDS = -2132.61574793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25761404 eV
energy without entropy = -383.30810738 energy(sigma->0) = -383.27444515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7198771E-04 (-0.2590039E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1485040 magnetization
Broyden mixing:
rms(total) = 0.19543E-03 rms(broyden)= 0.19508E-03
rms(prec ) = 0.21277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
8.6337 6.2151 3.7266 2.6504 2.2830 2.2830 1.2100 1.2100 1.3218 1.3218
1.0909 1.0909 1.0371 1.0371 0.3632 0.8642 0.8642 0.8710 0.8710 0.4683
0.6324 0.6324 0.7554 0.7554 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.19831360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42723411
PAW double counting = 19013.36717213 -18868.92481399
entropy T*S EENTRO = 0.05050195
eigenvalues EBANDS = -2132.59807776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25768602 eV
energy without entropy = -383.30818797 energy(sigma->0) = -383.27452001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2114851E-04 (-0.1014607E-06)
number of electron 184.0000103 magnetization
augmentation part 6.1485016 magnetization
Broyden mixing:
rms(total) = 0.16123E-03 rms(broyden)= 0.16120E-03
rms(prec ) = 0.17417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
8.6410 6.3780 3.8819 2.5959 2.5959 2.0558 1.1555 1.1555 1.2781 1.2781
1.0668 1.0668 1.0949 1.0949 0.9961 0.9961 0.8430 0.8430 0.3632 0.4683
0.6322 0.6322 0.7793 0.7793 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.20296385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42715431
PAW double counting = 19013.35612495 -18868.91373673
entropy T*S EENTRO = 0.05050203
eigenvalues EBANDS = -2132.59339903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25770717 eV
energy without entropy = -383.30820921 energy(sigma->0) = -383.27454119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4863472E-05 (-0.5281295E-07)
number of electron 184.0000103 magnetization
augmentation part 6.1485016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14578.37690554
-Hartree energ DENC = -20936.20547495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42719112
PAW double counting = 19013.38927379 -18868.94687860
entropy T*S EENTRO = 0.05050120
eigenvalues EBANDS = -2132.59093573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25771204 eV
energy without entropy = -383.30821324 energy(sigma->0) = -383.27454577
--------------------------------------------------------------------------------------------------------
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 -57.5467 2 -57.4386 3 -57.9538 4 -57.6976 5 -57.4534
6 -58.0190 7 -93.0653 8 -93.4812 9 -92.9997 10 -92.7312
11 -92.7889 12 -93.1321 13 -93.6139 14 -93.1243 15 -92.8883
16 -92.7395 17 -79.4040 18 -79.7081 19 -80.4212 20 -80.2228
21 -79.5357 22 -79.8111 23 -80.4495 24 -80.3016 25 -71.9687
26 -72.2145 27 -72.2195 28 -71.9366 29 -72.1922 30 -72.3053
31 -41.7000 32 -41.6003 33 -43.4943 34 -41.2268 35 -41.1890
36 -41.2842 37 -41.7570 38 -41.7937 39 -41.7251 40 -44.7007
41 -44.6413 42 -39.6841 43 -39.7762 44 -39.6502 45 -39.7353
46 -39.7098 47 -39.7885 48 -42.9468 49 -42.9076 50 -43.0525
51 -43.0307 52 -41.8233 53 -41.6860 54 -43.5954 55 -41.3899
56 -41.2642 57 -41.4335 58 -41.7896 59 -41.8211 60 -41.7462
61 -44.7844 62 -44.8381 63 -39.9362 64 -39.7654 65 -39.9203
66 -39.8365 67 -39.6891 68 -39.7479 69 -42.7175 70 -42.7979
71 -43.1702 72 -43.0716
E-fermi : -5.1809 XC(G=0): -1.0316 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0370 2.00000
2 -24.9812 2.00000
3 -24.5297 2.00000
4 -24.4262 2.00000
5 -24.1634 2.00000
6 -24.0970 2.00000
7 -23.6575 2.00000
8 -23.5816 2.00000
9 -20.7008 2.00000
10 -20.5137 2.00000
11 -20.3576 2.00000
12 -20.2658 2.00000
13 -19.5472 2.00000
14 -19.5033 2.00000
15 -17.2829 2.00000
16 -17.2258 2.00000
17 -16.8139 2.00000
18 -16.7082 2.00000
19 -16.3846 2.00000
20 -16.2875 2.00000
21 -13.7107 2.00000
22 -13.5717 2.00000
23 -13.3972 2.00000
24 -13.1956 2.00000
25 -12.8608 2.00000
26 -12.7334 2.00000
27 -12.5511 2.00000
28 -12.4758 2.00000
29 -12.2943 2.00000
30 -12.1378 2.00000
31 -11.7360 2.00000
32 -11.6261 2.00000
33 -11.4925 2.00000
34 -11.3956 2.00000
35 -11.2860 2.00000
36 -11.1974 2.00000
37 -10.5414 2.00000
38 -10.5287 2.00000
39 -10.2520 2.00000
40 -10.1840 2.00000
41 -9.9951 2.00000
42 -9.9301 2.00000
43 -9.8165 2.00000
44 -9.7756 2.00000
45 -9.6514 2.00000
46 -9.5997 2.00000
47 -9.5601 2.00000
48 -9.4743 2.00000
49 -9.4123 2.00000
50 -9.3310 2.00000
51 -9.2922 2.00000
52 -9.1729 2.00000
53 -9.1299 2.00000
54 -9.0734 2.00000
55 -9.0388 2.00000
56 -8.9464 2.00000
57 -8.7645 2.00000
58 -8.7293 2.00000
59 -8.6526 2.00000
60 -8.6117 2.00000
61 -8.5086 2.00000
62 -8.4178 2.00000
63 -8.2282 2.00000
64 -8.1901 2.00000
65 -8.1054 2.00000
66 -8.0600 2.00000
67 -7.9211 2.00000
68 -7.8926 2.00000
69 -7.8575 2.00000
70 -7.7909 2.00000
71 -7.5488 2.00000
72 -7.5364 2.00000
73 -7.4422 2.00000
74 -7.3687 2.00000
75 -7.1745 2.00000
76 -7.1665 2.00000
77 -7.1239 2.00000
78 -7.0318 2.00000
79 -6.8764 2.00000
80 -6.8409 2.00000
81 -6.7597 2.00000
82 -6.7067 2.00000
83 -6.6440 2.00000
84 -6.5704 2.00000
85 -6.0907 2.00000
86 -6.0014 2.00000
87 -5.9515 2.00000
88 -5.8133 2.00007
89 -5.4439 2.06870
90 -5.3730 2.04114
91 -5.3492 2.00000
92 -5.3128 1.89008
93 -0.8183 -0.00000
94 -0.7635 -0.00000
95 -0.3837 -0.00000
96 -0.3089 -0.00000
97 -0.1989 -0.00000
98 -0.1068 -0.00000
99 -0.0528 -0.00000
100 -0.0383 -0.00000
101 0.1508 0.00000
102 0.2416 0.00000
103 0.2564 0.00000
104 0.3277 0.00000
105 0.3889 0.00000
106 0.4049 0.00000
107 0.5194 0.00000
108 0.5312 0.00000
109 0.5525 0.00000
110 0.5990 0.00000
111 0.6298 0.00000
112 0.6789 0.00000
113 0.6898 0.00000
114 0.7035 0.00000
115 0.7506 0.00000
116 0.7896 0.00000
117 0.8017 0.00000
118 0.8250 0.00000
119 0.8504 0.00000
120 0.8705 0.00000
121 0.9039 0.00000
122 0.9192 0.00000
123 0.9592 0.00000
124 1.0468 0.00000
125 1.0596 0.00000
126 1.0773 0.00000
127 1.0951 0.00000
128 1.1147 0.00000
129 1.1512 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.301 -3.101 0.099 0.198 -0.032 0.015 0.031 -0.005
-3.101 1.345 -0.075 -0.157 0.033 -0.008 -0.017 0.003
0.099 -0.075 1.593 -0.000 -0.007 0.138 -0.003 0.005
0.198 -0.157 -0.000 1.591 0.004 -0.003 0.132 -0.002
-0.032 0.033 -0.007 0.004 1.612 0.005 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -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 4851.88100 4162.11282 5564.37052 623.97035 -476.71559 1254.51500
Hartree 6828.71500 6285.16859 7822.32000 545.66943 -409.19407 1234.26611
E(xc) -724.01557 -724.36246 -724.23203 0.17988 -0.26908 -0.16442
Local -13665.65798-12437.37742-15359.46526 -1165.99880 866.56286 -2496.08397
n-local -65.32697 -62.01074 -64.70026 -0.59043 0.40015 -1.91207
augment 10.81644 10.25169 9.99823 -0.29289 1.39064 0.06344
Kinetic 2743.81559 2742.32161 2728.17189 -2.28065 16.77097 8.48877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0097483 -11.1331670 -10.7741724 0.6569006 -1.0541210 -0.8271478
in kB -1.2478733 -1.9819231 -1.9180150 0.1169412 -0.1876543 -0.1472486
external PRESSURE = -1.7159371 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.592E+02 0.184E+03 0.254E+02 -.588E+02 -.181E+03 -.250E+02 -.404E+00 -.300E+01 -.398E+00 0.288E-03 0.133E-03 0.148E-03
0.155E+03 0.113E+03 0.260E+02 -.153E+03 -.110E+03 -.258E+02 -.182E+01 -.256E+01 -.208E+00 0.178E-03 0.597E-04 0.487E-04
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0.725E+02 -.602E+02 -.112E+03 -.697E+02 0.602E+02 0.111E+03 -.279E+01 -.203E+00 0.115E+01 -.400E-03 0.179E-03 -.101E-03
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0.866E+02 -.192E+02 -.270E+02 -.937E+02 0.215E+02 0.259E+02 0.684E+01 -.228E+01 0.110E+01 0.391E-03 -.111E-03 0.413E-05
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-.379E+02 -.587E+02 0.816E+02 0.412E+02 0.650E+02 -.852E+02 -.333E+01 -.636E+01 0.370E+01 -.345E-04 0.197E-04 -.672E-04
0.656E+01 -.131E+02 -.847E+02 -.611E+01 0.130E+02 0.903E+02 -.451E+00 0.588E-01 -.542E+01 -.920E-04 0.664E-04 0.178E-04
0.406E+02 0.309E+02 -.617E+01 -.435E+02 -.352E+02 0.477E+01 0.265E+01 0.443E+01 0.157E+01 -.152E-03 0.647E-04 -.474E-04
0.471E+02 -.602E+02 -.708E+01 -.503E+02 0.648E+02 0.555E+01 0.301E+01 -.438E+01 0.147E+01 -.108E-03 0.109E-04 -.185E-04
0.119E+02 -.818E+02 0.140E+02 -.121E+02 0.867E+02 -.162E+02 0.232E+00 -.492E+01 0.211E+01 -.339E-04 -.314E-04 0.906E-05
0.439E+01 -.361E+02 -.731E+02 -.417E+01 0.367E+02 0.785E+02 -.195E+00 -.617E+00 -.533E+01 -.309E-04 -.236E-04 0.775E-04
0.621E+02 -.147E+02 0.289E-01 -.667E+02 0.124E+02 -.113E+01 0.475E+01 0.229E+01 0.108E+01 -.684E-04 -.454E-04 0.524E-05
-.337E+02 -.870E+02 0.891E+02 0.356E+02 0.932E+02 -.943E+02 -.189E+01 -.616E+01 0.524E+01 -.112E-04 -.327E-05 -.750E-04
-.372E+02 -.878E+02 -.752E+02 0.375E+02 0.940E+02 0.816E+02 -.328E+00 -.585E+01 -.621E+01 -.226E-04 -.121E-04 0.513E-04
-.463E+02 0.149E+02 0.522E+02 0.470E+02 -.151E+02 -.553E+02 -.681E+00 0.162E+00 0.302E+01 0.594E-04 0.101E-03 -.904E-04
-.716E+02 0.271E+02 -.189E+02 0.740E+02 -.280E+02 0.205E+02 -.241E+01 0.858E+00 -.170E+01 0.120E-03 0.385E-04 -.354E-04
0.362E+02 0.446E+02 -.148E+00 -.388E+02 -.460E+02 0.118E+01 0.263E+01 0.135E+01 -.102E+01 -.251E-03 0.613E-05 -.579E-06
0.550E+01 0.125E+01 0.526E+02 -.603E+01 0.480E+00 -.549E+02 0.515E+00 -.178E+01 0.247E+01 -.155E-03 0.145E-03 -.114E-03
0.357E+02 -.189E+01 -.286E+02 -.381E+02 0.392E+01 0.289E+02 0.236E+01 -.198E+01 -.273E+00 -.252E-03 0.105E-03 -.608E-04
0.172E+02 0.580E+02 -.250E+02 -.183E+02 -.608E+02 0.254E+02 0.109E+01 0.284E+01 -.400E+00 -.159E-03 -.978E-04 -.259E-04
-.275E+02 -.555E+02 -.560E+02 0.285E+02 0.611E+02 0.574E+02 -.113E+01 -.639E+01 -.165E+01 0.511E-04 0.420E-03 0.117E-03
-.758E+02 0.563E+02 -.454E+02 0.808E+02 -.599E+02 0.467E+02 -.547E+01 0.389E+01 -.150E+01 0.323E-03 -.198E-03 0.949E-04
-.711E+02 0.116E+02 0.659E+02 0.770E+02 -.991E+01 -.713E+02 -.539E+01 -.159E+01 0.502E+01 0.224E-03 0.730E-04 -.211E-03
-.340E+02 0.848E+02 -.316E+02 0.358E+02 -.905E+02 0.360E+02 -.184E+01 0.561E+01 -.423E+01 0.685E-04 -.229E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.541E+02 -.337E+02 -.178E-12 0.583E-12 0.227E-12 -.307E+02 0.540E+02 0.337E+02 -.191E-02 0.235E-02 -.580E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43002 10.54001 4.85459 -0.054250 -0.017143 0.011372
7.98487 7.92442 4.14999 -0.035891 -0.052906 -0.024923
4.08504 9.11073 3.38491 -0.034827 0.013062 -0.001626
19.56200 12.81550 7.32323 -0.046276 0.129260 0.029722
16.73344 11.62355 7.63169 0.010711 -0.256581 -0.090051
17.89868 15.51732 7.31082 0.027735 -0.036936 -0.002472
8.03501 9.78687 4.23546 0.057180 0.043220 0.110259
5.02759 10.70702 3.65104 -0.024616 -0.051775 0.048284
10.74547 10.78436 5.37390 0.110416 0.052036 -0.014801
13.32154 9.45611 5.21482 0.131479 -0.430350 0.081292
11.19917 8.42564 7.24272 0.031671 0.015631 0.017437
18.34119 11.52931 6.71268 -0.113476 0.093259 -0.266346
19.36031 14.54096 6.63612 -0.074080 0.010357 -0.090004
19.13177 8.44469 6.55367 0.090316 -0.049814 0.164218
17.14688 6.42449 5.48819 0.279998 0.183043 0.085970
17.00765 7.33111 8.40840 -0.117426 -0.068560 0.161116
8.41805 10.40391 2.75024 0.077159 -0.024057 0.060718
9.20202 10.24073 5.32176 -0.400631 -0.131078 -0.096658
5.75000 11.24233 2.24096 -0.088587 0.119948 -0.177600
3.96212 11.91195 4.08913 -0.154141 -0.027426 0.034922
17.99880 11.71071 5.09685 0.142761 0.006339 0.021331
18.91793 10.01760 6.98093 0.115107 -0.141461 0.006033
19.19790 14.30556 4.98294 0.072442 -0.031124 0.069073
20.75788 15.42573 6.84269 -0.021955 -0.226252 -0.303073
11.76051 9.48630 5.95556 -0.239489 -0.063848 0.100007
10.33981 9.19344 8.52691 0.169847 0.049870 0.054421
13.74060 11.11442 5.08940 -0.158481 0.017837 0.163208
17.74845 7.42718 6.82693 -0.031330 -0.154864 -0.483979
18.05829 7.70629 9.71241 0.689055 0.570786 0.478628
18.18794 5.16316 4.91060 -0.615184 0.119167 0.419829
6.08678 9.97767 5.73922 -0.016599 -0.014093 0.012452
6.67676 11.55544 5.21017 0.007160 0.022478 -0.007758
7.67428 10.85305 2.30326 -0.087637 0.043676 -0.063308
7.81988 7.45761 5.13262 0.010781 0.022341 -0.000982
8.93248 7.53754 3.74521 0.005316 0.005735 0.015362
7.18123 7.59380 3.47231 0.018131 -0.009054 0.018442
3.28936 9.24189 2.63590 -0.018362 -0.013189 -0.010831
3.61518 8.76818 4.32042 -0.012139 -0.005758 0.002759
4.74251 8.30127 3.03482 0.025122 0.019273 -0.007197
5.18206 11.70107 1.59592 0.115752 -0.087470 0.119383
3.11225 11.64003 4.47370 0.098735 0.045700 -0.049877
11.22821 11.18696 4.02851 -0.118886 0.018690 -0.042961
10.76068 11.95039 6.31507 0.026015 -0.058619 -0.046499
14.20288 8.61088 6.07151 0.090837 -0.117319 0.077829
13.38902 8.87731 3.83197 -0.096333 0.071034 0.045577
10.25485 7.41987 6.68085 -0.016884 -0.021731 -0.015960
12.39784 7.76027 7.83313 -0.008899 0.042247 -0.066421
9.39430 9.52124 8.36786 -0.204129 0.027460 -0.061859
10.81073 9.81104 9.18694 0.044843 -0.074465 -0.066386
14.63547 11.32251 4.69007 0.728640 0.368884 -0.463498
13.60635 11.66759 5.92844 0.057429 0.160138 0.234102
19.39814 12.84903 8.41406 0.120809 0.073467 0.065660
20.61864 12.52701 7.16751 -0.167487 -0.054583 -0.066700
18.41594 12.48686 4.66919 -0.028654 0.000436 0.079192
16.83457 11.61177 8.72223 0.004308 -0.073324 0.111857
16.19306 10.71951 7.30890 -0.221818 0.043742 0.170119
16.14586 12.49387 7.34164 -0.192019 0.269366 -0.057697
17.86449 16.52746 6.87152 0.045377 -0.026772 -0.026789
17.95414 15.63923 8.40343 0.023811 -0.021108 0.034309
16.93241 15.03793 7.08668 0.082707 -0.053965 -0.014107
19.42035 15.04128 4.39112 -0.003107 0.025219 0.029893
20.76733 16.07804 7.54901 0.025588 0.298143 0.278716
19.45239 8.34311 5.10276 0.033323 -0.018086 -0.093347
20.30289 8.01513 7.37545 -0.026207 -0.077704 -0.060829
15.89999 5.78832 5.99462 -0.015971 0.008428 0.007971
16.90756 7.29033 4.29313 -0.007164 -0.047098 0.088873
15.88171 8.29816 8.53303 -0.047120 0.046710 -0.027475
16.49795 5.93716 8.58495 0.041014 0.016124 -0.033169
18.24448 8.69946 9.95545 -0.158525 -0.863696 -0.213393
18.88511 7.12845 9.92409 -0.443082 0.320780 -0.134820
18.91420 5.37819 4.25346 0.461039 0.147584 -0.426006
18.45511 4.38873 5.50748 0.029049 -0.119263 0.099063
-----------------------------------------------------------------------------------
total drift: 0.020214 -0.025320 0.013109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2577120369 eV
energy without entropy= -383.3082132375 energy(sigma->0) = -383.27454577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.491 0.013 2.176
5 0.674 1.517 0.017 2.208
6 0.671 1.500 0.017 2.188
7 0.668 0.962 0.333 1.962
8 0.673 0.962 0.320 1.956
9 0.679 0.969 0.274 1.923
10 0.683 0.998 0.246 1.927
11 0.678 0.979 0.234 1.891
12 0.667 0.968 0.340 1.975
13 0.671 0.952 0.314 1.938
14 0.673 0.964 0.275 1.912
15 0.678 0.969 0.227 1.874
16 0.680 0.985 0.242 1.908
17 1.244 2.951 0.010 4.205
18 1.237 2.973 0.005 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.947 0.010 4.201
22 1.234 2.981 0.005 4.220
23 1.241 2.952 0.010 4.203
24 1.245 2.949 0.011 4.204
25 0.973 2.202 0.006 3.181
26 0.964 2.235 0.014 3.213
27 0.972 2.243 0.015 3.231
28 0.974 2.190 0.006 3.170
29 0.961 2.223 0.013 3.197
30 0.964 2.241 0.014 3.219
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.165 0.004 0.000 0.170
51 0.162 0.004 0.000 0.167
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.164 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.164
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.155 0.004 0.000 0.159
70 0.158 0.004 0.000 0.162
71 0.165 0.004 0.000 0.169
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.81 3.05 91.98
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 728.767
User time (sec): 655.563
System time (sec): 73.205
Elapsed time (sec): 728.143
Maximum memory used (kb): 1304764.
Average memory used (kb): N/A
Minor page faults: 380861
Major page faults: 0
Voluntary context switches: 11918