iterations/neb0_image07_iter49_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 08:23:02
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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.272 0.395 0.286- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.87 13 1.88
5 0.556 0.582 0.506- 57 1.05 56 1.08 55 1.14 12 1.86
6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89
7 0.273 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.51 18 1.65 25 1.74
10 0.447 0.470 0.350- 44 1.49 45 1.49 25 1.74 27 1.80
11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.74 25 1.74
12 0.608 0.579 0.439- 21 1.62 22 1.65 5 1.86 4 1.87
13 0.640 0.728 0.433- 23 1.67 24 1.68 4 1.88 6 1.89
14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.63 28 1.76
15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.73 28 1.74
16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.79
17 0.286 0.520 0.193- 33 0.98 7 1.66
18 0.312 0.512 0.364- 7 1.65 9 1.65
19 0.198 0.561 0.160- 40 0.98 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.66
21 0.595 0.587 0.335- 54 0.97 12 1.62
22 0.626 0.502 0.455- 14 1.63 12 1.65
23 0.634 0.716 0.323- 61 0.97 13 1.67
24 0.686 0.773 0.447- 62 0.97 13 1.68
25 0.396 0.471 0.405- 11 1.74 9 1.74 10 1.74
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.74
27 0.456 0.559 0.334- 50 0.95 51 1.12 10 1.80
28 0.585 0.371 0.444- 15 1.74 14 1.76 16 1.79
29 0.597 0.387 0.638- 69 0.99 70 0.99 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.03 15 1.73
31 0.209 0.498 0.392- 1 1.10
32 0.228 0.577 0.358- 1 1.11
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.245 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.126 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.98
41 0.110 0.582 0.307- 20 0.97
42 0.380 0.558 0.277- 9 1.48
43 0.365 0.597 0.430- 9 1.51
44 0.478 0.434 0.411- 10 1.49
45 0.452 0.438 0.260- 10 1.49
46 0.347 0.369 0.455- 11 1.51
47 0.419 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.489 0.623- 26 1.02
50 0.487 0.564 0.318- 27 0.95
51 0.446 0.585 0.396- 27 1.12
52 0.640 0.643 0.550- 4 1.10
53 0.685 0.629 0.470- 4 1.11
54 0.607 0.624 0.302- 21 0.97
55 0.561 0.587 0.581- 5 1.14
56 0.544 0.534 0.485- 5 1.08
57 0.536 0.622 0.484- 5 1.05
58 0.589 0.827 0.449- 6 1.11
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.283- 23 0.97
62 0.686 0.805 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.51
64 0.671 0.401 0.482- 14 1.49
65 0.524 0.290 0.390- 15 1.50
66 0.558 0.365 0.277- 15 1.49
67 0.524 0.417 0.562- 16 1.50
68 0.544 0.298 0.563- 16 1.50
69 0.602 0.434 0.654- 29 0.99
70 0.624 0.358 0.652- 29 0.99
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.359- 30 1.03
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)
0.219940120 0.526141960 0.333710350
0.272175320 0.395428710 0.286033170
0.142095760 0.454903050 0.235481230
0.649256530 0.641840420 0.479058610
0.555851060 0.582184210 0.506307800
0.590435770 0.776389730 0.478045330
0.273479510 0.488837490 0.291850990
0.173380140 0.534670500 0.253227590
0.364008340 0.537732320 0.367324990
0.447459480 0.470321540 0.349885090
0.379047220 0.419992930 0.492657400
0.607780260 0.578563500 0.439094820
0.639640910 0.727830120 0.432517570
0.632037200 0.423061350 0.427816810
0.566036130 0.322276250 0.356641670
0.561454590 0.367398140 0.552937930
0.286376500 0.520215740 0.192999330
0.311822300 0.511686810 0.364352840
0.197836230 0.561388030 0.159752820
0.137979430 0.595122260 0.281526170
0.594694770 0.587167960 0.335270260
0.625848390 0.501595500 0.455039290
0.633706780 0.716375350 0.322642530
0.686467670 0.772963250 0.446569910
0.396394260 0.471263530 0.405377680
0.350295180 0.458070630 0.579557150
0.456483570 0.558572060 0.333856740
0.585499090 0.371056910 0.444033900
0.597473880 0.386633400 0.638473620
0.600255170 0.259156190 0.318109740
0.208640060 0.497557320 0.392486000
0.228383710 0.576767530 0.357936810
0.261229050 0.542180280 0.163027320
0.266915570 0.372308690 0.351790870
0.303921330 0.376508820 0.259223580
0.245437800 0.378668500 0.241036990
0.115541520 0.461118590 0.185511460
0.126482140 0.437478310 0.297799700
0.164281520 0.414728750 0.212176250
0.179025750 0.583876120 0.115736720
0.109519850 0.581992080 0.307372060
0.379802950 0.557511450 0.277331180
0.365024070 0.596621320 0.429851150
0.478273050 0.433747380 0.410942560
0.451743250 0.438100870 0.260452990
0.347036160 0.368511820 0.455469500
0.419275300 0.386628150 0.532338890
0.319039930 0.475588540 0.568247690
0.366170580 0.489472120 0.622713740
0.486815290 0.563829890 0.317501310
0.445596110 0.584929110 0.395703630
0.640403560 0.642691530 0.550327430
0.685053890 0.628848710 0.470026050
0.607319570 0.624390250 0.301894280
0.560534490 0.586597930 0.581220970
0.543767880 0.533743060 0.485275120
0.535801870 0.621765880 0.483940520
0.589482540 0.827086620 0.448587510
0.592275350 0.782618630 0.551021040
0.558064690 0.752821490 0.462939180
0.641076630 0.753004830 0.283277960
0.685941370 0.805282410 0.494383950
0.642376090 0.417646790 0.329576940
0.670925720 0.401492360 0.482163340
0.524104400 0.289596830 0.389694150
0.557800690 0.365133110 0.276791230
0.524240440 0.416968980 0.561609790
0.543752830 0.297928210 0.563266990
0.602361980 0.434262870 0.653902030
0.623599740 0.357829110 0.652239530
0.625299660 0.270054130 0.274116450
0.610127880 0.220573710 0.358749800
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)
0.21994012 0.52614196 0.33371035
0.27217532 0.39542871 0.28603317
0.14209576 0.45490305 0.23548123
0.64925653 0.64184042 0.47905861
0.55585106 0.58218421 0.50630780
0.59043577 0.77638973 0.47804533
0.27347951 0.48883749 0.29185099
0.17338014 0.53467050 0.25322759
0.36400834 0.53773232 0.36732499
0.44745948 0.47032154 0.34988509
0.37904722 0.41999293 0.49265740
0.60778026 0.57856350 0.43909482
0.63964091 0.72783012 0.43251757
0.63203720 0.42306135 0.42781681
0.56603613 0.32227625 0.35664167
0.56145459 0.36739814 0.55293793
0.28637650 0.52021574 0.19299933
0.31182230 0.51168681 0.36435284
0.19783623 0.56138803 0.15975282
0.13797943 0.59512226 0.28152617
0.59469477 0.58716796 0.33527026
0.62584839 0.50159550 0.45503929
0.63370678 0.71637535 0.32264253
0.68646767 0.77296325 0.44656991
0.39639426 0.47126353 0.40537768
0.35029518 0.45807063 0.57955715
0.45648357 0.55857206 0.33385674
0.58549909 0.37105691 0.44403390
0.59747388 0.38663340 0.63847362
0.60025517 0.25915619 0.31810974
0.20864006 0.49755732 0.39248600
0.22838371 0.57676753 0.35793681
0.26122905 0.54218028 0.16302732
0.26691557 0.37230869 0.35179087
0.30392133 0.37650882 0.25922358
0.24543780 0.37866850 0.24103699
0.11554152 0.46111859 0.18551146
0.12648214 0.43747831 0.29779970
0.16428152 0.41472875 0.21217625
0.17902575 0.58387612 0.11573672
0.10951985 0.58199208 0.30737206
0.37980295 0.55751145 0.27733118
0.36502407 0.59662132 0.42985115
0.47827305 0.43374738 0.41094256
0.45174325 0.43810087 0.26045299
0.34703616 0.36851182 0.45546950
0.41927530 0.38662815 0.53233889
0.31903993 0.47558854 0.56824769
0.36617058 0.48947212 0.62271374
0.48681529 0.56382989 0.31750131
0.44559611 0.58492911 0.39570363
0.64040356 0.64269153 0.55032743
0.68505389 0.62884871 0.47002605
0.60731957 0.62439025 0.30189428
0.56053449 0.58659793 0.58122097
0.54376788 0.53374306 0.48527512
0.53580187 0.62176588 0.48394052
0.58948254 0.82708662 0.44858751
0.59227535 0.78261863 0.55102104
0.55806469 0.75282149 0.46293918
0.64107663 0.75300483 0.28327796
0.68594137 0.80528241 0.49438395
0.64237609 0.41764679 0.32957694
0.67092572 0.40149236 0.48216334
0.52410440 0.28959683 0.38969415
0.55780069 0.36513311 0.27679123
0.52424044 0.41696898 0.56160979
0.54375283 0.29792821 0.56326699
0.60236198 0.43426287 0.65390203
0.62359974 0.35782911 0.65223953
0.62529966 0.27005413 0.27411645
0.61012788 0.22057371 0.35874980
position of ions in cartesian coordinates (Angst):
6.59820360 10.52283920 5.00565525
8.16525960 7.90857420 4.29049755
4.26287280 9.09806100 3.53221845
19.47769590 12.83680840 7.18587915
16.67553180 11.64368420 7.59461700
17.71307310 15.52779460 7.17067995
8.20438530 9.77674980 4.37776485
5.20140420 10.69341000 3.79841385
10.92025020 10.75464640 5.50987485
13.42378440 9.40643080 5.24827635
11.37141660 8.39985860 7.38986100
18.23340780 11.57127000 6.58642230
19.18922730 14.55660240 6.48776355
18.96111600 8.46122700 6.41725215
16.98108390 6.44552500 5.34962505
16.84363770 7.34796280 8.29406895
8.59129500 10.40431480 2.89498995
9.35466900 10.23373620 5.46529260
5.93508690 11.22776060 2.39629230
4.13938290 11.90244520 4.22289255
17.84084310 11.74335920 5.02905390
18.77545170 10.03191000 6.82558935
19.01120340 14.32750700 4.83963795
20.59403010 15.45926500 6.69854865
11.89182780 9.42527060 6.08066520
10.50885540 9.16141260 8.69335725
13.69450710 11.17144120 5.00785110
17.56497270 7.42113820 6.66050850
17.92421640 7.73266800 9.57710430
18.00765510 5.18312380 4.77164610
6.25920180 9.95114640 5.88729000
6.85151130 11.53535060 5.36905215
7.83687150 10.84360560 2.44540980
8.00746710 7.44617380 5.27686305
9.11763990 7.53017640 3.88835370
7.36313400 7.57337000 3.61555485
3.46624560 9.22237180 2.78267190
3.79446420 8.74956620 4.46699550
4.92844560 8.29457500 3.18264375
5.37077250 11.67752240 1.73605080
3.28559550 11.63984160 4.61058090
11.39408850 11.15022900 4.15996770
10.95072210 11.93242640 6.44776725
14.34819150 8.67494760 6.16413840
13.55229750 8.76201740 3.90679485
10.41108480 7.37023640 6.83204250
12.57825900 7.73256300 7.98508335
9.57119790 9.51177080 8.52371535
10.98511740 9.78944240 9.34070610
14.60445870 11.27659780 4.76251965
13.36788330 11.69858220 5.93555445
19.21210680 12.85383060 8.25491145
20.55161670 12.57697420 7.05039075
18.21958710 12.48780500 4.52841420
16.81603470 11.73195860 8.71831455
16.31303640 10.67486120 7.27912680
16.07405610 12.43531760 7.25910780
17.68447620 16.54173240 6.72881265
17.76826050 15.65237260 8.26531560
16.74194070 15.05642980 6.94408770
19.23229890 15.06009660 4.24916940
20.57824110 16.10564820 7.41575925
19.27128270 8.35293580 4.94365410
20.12777160 8.02984720 7.23245010
15.72313200 5.79193660 5.84541225
16.73402070 7.30266220 4.15186845
15.72721320 8.33937960 8.42414685
16.31258490 5.95856420 8.44900485
18.07085940 8.68525740 9.80853045
18.70799220 7.15658220 9.78359295
18.75898980 5.40108260 4.11174675
18.30383640 4.41147420 5.38124700
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 1425 (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) : 0.1447948E+04 (-0.4423673E+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 = 15000.51543809
-Hartree energ DENC = -20516.97654199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08087360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03544925
eigenvalues EBANDS = -1105.55726065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.94791049 eV
energy without entropy = 1447.91246123 energy(sigma->0) = 1447.93609407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220869E+04 (-0.1144755E+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 = 15000.51543809
-Hartree energ DENC = -20516.97654199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08087360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05360156
eigenvalues EBANDS = -2326.44436336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.07896008 eV
energy without entropy = 227.02535852 energy(sigma->0) = 227.06109290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5947658E+03 (-0.5914480E+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 = 15000.51543809
-Hartree energ DENC = -20516.97654199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08087360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042737
eigenvalues EBANDS = -2921.18696559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.68681635 eV
energy without entropy = -367.71724371 energy(sigma->0) = -367.69695880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6464485E+02 (-0.6442700E+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 = 15000.51543809
-Hartree energ DENC = -20516.97654199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08087360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02263355
eigenvalues EBANDS = -2985.82401892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.33166348 eV
energy without entropy = -432.35429704 energy(sigma->0) = -432.33920800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1415378E+01 (-0.1412546E+01)
number of electron 183.9999993 magnetization
augmentation part 8.2974419 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -20516.97654199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08087360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02271453
eigenvalues EBANDS = -2987.23947817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.74704176 eV
energy without entropy = -433.76975629 energy(sigma->0) = -433.75461327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599050E+02 (-0.1506406E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3830936 magnetization
Broyden mixing:
rms(total) = 0.20883E+01 rms(broyden)= 0.20875E+01
rms(prec ) = 0.21260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -20945.55690914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38233074
PAW double counting = 10116.07858636 -9970.59099260
entropy T*S EENTRO = 0.03427821
eigenvalues EBANDS = -2532.86097435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75653710 eV
energy without entropy = -387.79081531 energy(sigma->0) = -387.76796317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3424443E+01 (-0.1264941E+01)
number of electron 183.9999998 magnetization
augmentation part 6.0977925 magnetization
Broyden mixing:
rms(total) = 0.10463E+01 rms(broyden)= 0.10460E+01
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21086.04581675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43386222
PAW double counting = 14990.55772950 -14845.77396305
entropy T*S EENTRO = 0.04530945
eigenvalues EBANDS = -2396.30635921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33209415 eV
energy without entropy = -384.37740360 energy(sigma->0) = -384.34719730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1412861E+01 (-0.3440009E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1860046 magnetization
Broyden mixing:
rms(total) = 0.44693E+00 rms(broyden)= 0.44685E+00
rms(prec ) = 0.46631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
2.1929 1.0586 1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21159.80817937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39664850
PAW double counting = 17191.70288044 -17047.13549898
entropy T*S EENTRO = 0.02609344
eigenvalues EBANDS = -2324.85832113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91923342 eV
energy without entropy = -382.94532686 energy(sigma->0) = -382.92793123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5710388E+00 (-0.9963360E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1693107 magnetization
Broyden mixing:
rms(total) = 0.11289E+00 rms(broyden)= 0.11279E+00
rms(prec ) = 0.13296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
2.3000 1.0110 1.0110 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21238.93873239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.29616348
PAW double counting = 18788.82368837 -18644.53683176
entropy T*S EENTRO = 0.01944099
eigenvalues EBANDS = -2248.76906701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34819464 eV
energy without entropy = -382.36763562 energy(sigma->0) = -382.35467497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9101426E-01 (-0.1798100E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1526627 magnetization
Broyden mixing:
rms(total) = 0.78062E-01 rms(broyden)= 0.78024E-01
rms(prec ) = 0.94612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.2223 1.3608 1.0359 1.0359 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21264.00772418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10530346
PAW double counting = 18970.09911814 -18825.80937698
entropy T*S EENTRO = 0.03849850
eigenvalues EBANDS = -2224.44014301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25718038 eV
energy without entropy = -382.29567888 energy(sigma->0) = -382.27001321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2677561E-01 (-0.3664128E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1520463 magnetization
Broyden mixing:
rms(total) = 0.53202E-01 rms(broyden)= 0.53179E-01
rms(prec ) = 0.69074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
1.9903 1.9903 1.1510 1.1510 0.9068 0.6981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21278.35920293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31978972
PAW double counting = 18947.71039361 -18803.35905418
entropy T*S EENTRO = 0.04307768
eigenvalues EBANDS = -2210.34255235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23040476 eV
energy without entropy = -382.27348244 energy(sigma->0) = -382.24476399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2202863E-01 (-0.5465007E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1470618 magnetization
Broyden mixing:
rms(total) = 0.52235E-01 rms(broyden)= 0.52144E-01
rms(prec ) = 0.65176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
2.0679 2.0679 1.2141 1.2141 0.9957 0.9957 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21297.95404873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67055591
PAW double counting = 18945.54819623 -18801.14536627
entropy T*S EENTRO = 0.04206737
eigenvalues EBANDS = -2191.12692433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20837613 eV
energy without entropy = -382.25044350 energy(sigma->0) = -382.22239859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5225237E-02 (-0.8686881E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1475813 magnetization
Broyden mixing:
rms(total) = 0.48901E-01 rms(broyden)= 0.48708E-01
rms(prec ) = 0.58762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.5461 2.5461 1.1609 1.1609 0.9578 0.9578 0.8755 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21309.26879783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86623516
PAW double counting = 18948.29471033 -18803.87826176
entropy T*S EENTRO = 0.04442532
eigenvalues EBANDS = -2180.01860581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20315089 eV
energy without entropy = -382.24757621 energy(sigma->0) = -382.21795933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4687969E-02 (-0.1373588E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1450539 magnetization
Broyden mixing:
rms(total) = 0.23042E-01 rms(broyden)= 0.22919E-01
rms(prec ) = 0.31073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.6182 2.6182 1.2659 1.2659 1.0085 1.0085 1.0219 0.7744 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21323.25042856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03713196
PAW double counting = 18921.61073401 -18777.15907183
entropy T*S EENTRO = 0.04144542
eigenvalues EBANDS = -2166.23541760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19846292 eV
energy without entropy = -382.23990834 energy(sigma->0) = -382.21227806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8340439E-02 (-0.8313111E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1444743 magnetization
Broyden mixing:
rms(total) = 0.23280E-01 rms(broyden)= 0.23255E-01
rms(prec ) = 0.28706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
3.1628 2.5613 1.3488 1.3488 1.0402 1.0402 0.8751 0.8751 0.6045 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21332.82155905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13401153
PAW double counting = 18911.54188852 -18767.08375032
entropy T*S EENTRO = 0.04024480
eigenvalues EBANDS = -2156.77478253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20680336 eV
energy without entropy = -382.24704816 energy(sigma->0) = -382.22021829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4013980E-02 (-0.7439816E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1447620 magnetization
Broyden mixing:
rms(total) = 0.10902E-01 rms(broyden)= 0.10830E-01
rms(prec ) = 0.15591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
3.6847 2.5060 1.4900 1.4900 1.0833 1.0833 0.9494 0.9494 0.8557 0.3532
0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21339.63022871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19870159
PAW double counting = 18899.60204911 -18755.13505447
entropy T*S EENTRO = 0.04133631
eigenvalues EBANDS = -2150.04476487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21081734 eV
energy without entropy = -382.25215366 energy(sigma->0) = -382.22459611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8898519E-02 (-0.2351915E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1438374 magnetization
Broyden mixing:
rms(total) = 0.63018E-02 rms(broyden)= 0.62954E-02
rms(prec ) = 0.94940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
4.5395 2.3324 2.3324 1.1911 1.1911 1.0912 1.0912 0.9360 0.8917 0.8917
0.3528 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21346.64234753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25114971
PAW double counting = 18893.74153685 -18749.27219974
entropy T*S EENTRO = 0.04059941
eigenvalues EBANDS = -2143.09559825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21971586 eV
energy without entropy = -382.26031527 energy(sigma->0) = -382.23324900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8600628E-02 (-0.1733223E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1435674 magnetization
Broyden mixing:
rms(total) = 0.73111E-02 rms(broyden)= 0.73029E-02
rms(prec ) = 0.88031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
5.3565 2.4060 2.4060 1.3667 1.3667 0.9977 0.9977 1.1094 1.1094 0.8432
0.8432 0.3532 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21352.26139840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28499519
PAW double counting = 18892.44165108 -18747.97208293
entropy T*S EENTRO = 0.04035246
eigenvalues EBANDS = -2137.51897758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22831649 eV
energy without entropy = -382.26866895 energy(sigma->0) = -382.24176731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8312440E-02 (-0.7935463E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1437307 magnetization
Broyden mixing:
rms(total) = 0.47668E-02 rms(broyden)= 0.47496E-02
rms(prec ) = 0.57202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
6.0391 2.6442 2.6442 1.5148 1.5148 1.0027 1.0027 1.0466 1.0466 0.9998
0.8357 0.8357 0.3532 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21354.77983048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27998903
PAW double counting = 18892.05323342 -18747.58170756
entropy T*S EENTRO = 0.04012384
eigenvalues EBANDS = -2135.00558086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23662893 eV
energy without entropy = -382.27675277 energy(sigma->0) = -382.25000354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5349895E-02 (-0.4423104E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1437834 magnetization
Broyden mixing:
rms(total) = 0.34076E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.40706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
6.7824 3.1278 2.4200 1.8241 1.2780 1.2780 1.1146 1.1146 1.0148 1.0148
0.8984 0.8984 0.8132 0.3532 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21355.97386815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27750913
PAW double counting = 18896.67562397 -18752.20505060
entropy T*S EENTRO = 0.04042354
eigenvalues EBANDS = -2133.81376040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24197883 eV
energy without entropy = -382.28240236 energy(sigma->0) = -382.25545334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3854419E-02 (-0.2204668E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1436122 magnetization
Broyden mixing:
rms(total) = 0.19005E-02 rms(broyden)= 0.18929E-02
rms(prec ) = 0.22858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
7.3445 3.4173 2.2872 2.2872 1.4537 1.4537 1.0322 1.0322 1.1222 1.1222
0.9076 0.9076 0.8827 0.7751 0.3532 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.49533666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26936223
PAW double counting = 18899.36162161 -18754.89001908
entropy T*S EENTRO = 0.04024667
eigenvalues EBANDS = -2133.28885170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24583325 eV
energy without entropy = -382.28607992 energy(sigma->0) = -382.25924880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2298423E-02 (-0.1073859E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1436348 magnetization
Broyden mixing:
rms(total) = 0.87058E-03 rms(broyden)= 0.87014E-03
rms(prec ) = 0.11553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
7.6078 4.0911 2.4158 2.4158 1.6981 1.2602 1.2602 1.0629 1.0629 1.0783
1.0783 0.9225 0.9225 0.8703 0.7847 0.3532 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.71794444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26431018
PAW double counting = 18900.07933073 -18755.60730674
entropy T*S EENTRO = 0.04024678
eigenvalues EBANDS = -2133.06391186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24813167 eV
energy without entropy = -382.28837845 energy(sigma->0) = -382.26154726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1542643E-02 (-0.8736304E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1435504 magnetization
Broyden mixing:
rms(total) = 0.73901E-03 rms(broyden)= 0.73717E-03
rms(prec ) = 0.87540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
7.8474 4.5219 2.4634 2.4634 1.6093 1.6093 1.0350 1.0350 1.1551 1.1551
0.9893 0.9893 0.9083 0.9083 0.8321 0.7764 0.3532 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.84564748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26268374
PAW double counting = 18901.36015661 -18756.88864469
entropy T*S EENTRO = 0.04019004
eigenvalues EBANDS = -2132.93555622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24967431 eV
energy without entropy = -382.28986435 energy(sigma->0) = -382.26307099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3426963E-03 (-0.8298965E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1435167 magnetization
Broyden mixing:
rms(total) = 0.41052E-03 rms(broyden)= 0.41006E-03
rms(prec ) = 0.52069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
8.1063 4.8122 2.5871 2.5871 1.5822 1.5822 1.3916 1.3916 1.1187 1.1187
0.9604 0.9604 1.0484 0.9149 0.9149 0.8637 0.7671 0.3532 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.88220985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26222528
PAW double counting = 18901.25099185 -18756.77961433
entropy T*S EENTRO = 0.04022288
eigenvalues EBANDS = -2132.89877653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25001701 eV
energy without entropy = -382.29023989 energy(sigma->0) = -382.26342463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3618248E-03 (-0.1548699E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1435440 magnetization
Broyden mixing:
rms(total) = 0.42174E-03 rms(broyden)= 0.42140E-03
rms(prec ) = 0.48785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
8.3847 5.4133 2.8136 2.5127 1.6012 1.6012 1.5743 1.3119 1.3119 1.0520
1.0520 0.9978 0.9978 0.9345 0.9345 0.8630 0.8630 0.7717 0.3532 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.91110483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26184504
PAW double counting = 18900.38748914 -18755.91608670
entropy T*S EENTRO = 0.04022881
eigenvalues EBANDS = -2132.86989397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25037883 eV
energy without entropy = -382.29060764 energy(sigma->0) = -382.26378843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1307017E-03 (-0.3880039E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1435359 magnetization
Broyden mixing:
rms(total) = 0.22342E-03 rms(broyden)= 0.22275E-03
rms(prec ) = 0.26639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
8.5172 5.5435 3.0224 2.5755 1.7377 1.7377 1.1474 1.1474 1.3166 1.3166
1.3028 1.3028 1.0061 1.0061 0.8881 0.8881 0.8549 0.8549 0.7608 0.3532
0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.92059802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26173924
PAW double counting = 18900.42396602 -18755.95255542
entropy T*S EENTRO = 0.04021917
eigenvalues EBANDS = -2132.86042422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25050953 eV
energy without entropy = -382.29072871 energy(sigma->0) = -382.26391593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8580191E-04 (-0.3250312E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1435461 magnetization
Broyden mixing:
rms(total) = 0.17077E-03 rms(broyden)= 0.17063E-03
rms(prec ) = 0.19948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8132
8.5928 5.8734 3.3584 2.5466 1.9552 1.9552 1.3908 1.3908 1.3055 1.3055
1.0614 1.0614 0.3532 0.4668 0.9865 0.9865 0.9778 0.9778 0.8739 0.8739
0.8221 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.93848948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26179943
PAW double counting = 18900.10520085 -18755.63378654
entropy T*S EENTRO = 0.04022402
eigenvalues EBANDS = -2132.84268731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25059534 eV
energy without entropy = -382.29081936 energy(sigma->0) = -382.26400334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3973632E-04 (-0.1722218E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1435442 magnetization
Broyden mixing:
rms(total) = 0.15276E-03 rms(broyden)= 0.15271E-03
rms(prec ) = 0.16985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
8.6746 5.9400 3.6256 2.3534 2.3534 1.7585 1.2965 1.2965 1.3539 1.3539
1.1162 1.1162 0.3532 1.0218 1.0218 1.1043 0.4668 0.8485 0.8485 0.9254
0.9254 0.7731 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.94555523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26181151
PAW double counting = 18899.95450127 -18755.48310436
entropy T*S EENTRO = 0.04021937
eigenvalues EBANDS = -2132.83565132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25063507 eV
energy without entropy = -382.29085444 energy(sigma->0) = -382.26404153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1848143E-04 (-0.7337291E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1435420 magnetization
Broyden mixing:
rms(total) = 0.11291E-03 rms(broyden)= 0.11281E-03
rms(prec ) = 0.12506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
8.7417 6.3108 4.1030 2.6282 2.4855 1.3277 1.3277 1.5903 1.5903 1.3464
1.3464 1.0750 1.0750 1.2637 0.3532 1.0071 1.0071 0.4668 0.9027 0.9027
0.9045 0.8451 0.8451 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.95120855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26188370
PAW double counting = 18899.98551709 -18755.51410349
entropy T*S EENTRO = 0.04021375
eigenvalues EBANDS = -2132.83009973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25065355 eV
energy without entropy = -382.29086730 energy(sigma->0) = -382.26405814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1893738E-04 (-0.7853835E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1435407 magnetization
Broyden mixing:
rms(total) = 0.62900E-04 rms(broyden)= 0.62864E-04
rms(prec ) = 0.70716E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
8.8370 6.4431 4.1968 2.5629 2.5629 1.6851 1.6851 1.3036 1.3036 1.3764
1.3764 1.0820 1.0820 1.2562 0.3532 1.0186 1.0186 0.4668 0.8518 0.8518
0.8980 0.8980 0.9072 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.95555930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26190819
PAW double counting = 18900.10468997 -18755.63327580
entropy T*S EENTRO = 0.04021399
eigenvalues EBANDS = -2132.82579323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25067249 eV
energy without entropy = -382.29088648 energy(sigma->0) = -382.26407715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4757128E-05 (-0.2602044E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1435407 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.51543809
-Hartree energ DENC = -21356.95659913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26192292
PAW double counting = 18900.15603271 -18755.68462089
entropy T*S EENTRO = 0.04021450
eigenvalues EBANDS = -2132.82477105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25067725 eV
energy without entropy = -382.29089174 energy(sigma->0) = -382.26408208
--------------------------------------------------------------------------------------------------------
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 -57.4585 2 -57.3541 3 -57.9042 4 -57.7384 5 -57.4773
6 -58.0983 7 -92.9493 8 -93.4055 9 -92.9873 10 -92.9241
11 -92.7729 12 -93.1430 13 -93.6967 14 -93.1912 15 -92.7838
16 -92.9700 17 -79.2937 18 -79.5780 19 -80.3801 20 -80.1719
21 -79.8260 22 -79.8505 23 -80.5348 24 -80.2393 25 -71.9561
26 -72.1448 27 -72.2165 28 -72.0018 29 -72.4779 30 -72.2497
31 -41.6073 32 -41.5052 33 -43.3306 34 -41.1343 35 -41.1052
36 -41.2100 37 -41.7097 38 -41.7432 39 -41.6772 40 -44.6143
41 -44.5694 42 -39.6244 43 -39.8307 44 -39.7966 45 -39.9752
46 -39.4751 47 -39.7339 48 -42.8444 49 -42.8244 50 -43.7771
51 -42.2753 52 -41.8889 53 -41.6656 54 -43.9387 55 -41.1986
56 -41.5935 57 -41.8086 58 -41.8098 59 -41.8404 60 -41.7806
61 -44.9054 62 -44.7305 63 -39.8274 64 -39.8822 65 -39.7577
66 -39.7806 67 -39.8061 68 -39.9247 69 -43.4718 70 -43.4364
71 -42.9008 72 -42.8919
E-fermi : -5.1526 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0763 2.00000
2 -24.9290 2.00000
3 -24.5330 2.00000
4 -24.4216 2.00000
5 -24.3654 2.00000
6 -23.9716 2.00000
7 -23.8108 2.00000
8 -23.4430 2.00000
9 -20.7897 2.00000
10 -20.5589 2.00000
11 -20.3597 2.00000
12 -20.2411 2.00000
13 -19.5603 2.00000
14 -19.5131 2.00000
15 -17.3135 2.00000
16 -17.1628 2.00000
17 -16.8894 2.00000
18 -16.6243 2.00000
19 -16.4290 2.00000
20 -16.1961 2.00000
21 -13.7733 2.00000
22 -13.5097 2.00000
23 -13.4388 2.00000
24 -13.1479 2.00000
25 -12.8421 2.00000
26 -12.8227 2.00000
27 -12.6207 2.00000
28 -12.4232 2.00000
29 -12.4136 2.00000
30 -12.0411 2.00000
31 -11.9086 2.00000
32 -11.8472 2.00000
33 -11.5079 2.00000
34 -11.4460 2.00000
35 -11.2801 2.00000
36 -11.1572 2.00000
37 -10.5810 2.00000
38 -10.3553 2.00000
39 -10.3425 2.00000
40 -10.1398 2.00000
41 -10.1024 2.00000
42 -9.8683 2.00000
43 -9.8596 2.00000
44 -9.8001 2.00000
45 -9.7222 2.00000
46 -9.6387 2.00000
47 -9.5541 2.00000
48 -9.4967 2.00000
49 -9.4493 2.00000
50 -9.3326 2.00000
51 -9.2665 2.00000
52 -9.1604 2.00000
53 -9.0766 2.00000
54 -9.0342 2.00000
55 -8.9889 2.00000
56 -8.8779 2.00000
57 -8.8499 2.00000
58 -8.6887 2.00000
59 -8.6325 2.00000
60 -8.5593 2.00000
61 -8.4950 2.00000
62 -8.2911 2.00000
63 -8.2311 2.00000
64 -8.1446 2.00000
65 -8.0943 2.00000
66 -8.0159 2.00000
67 -7.9304 2.00000
68 -7.8997 2.00000
69 -7.8250 2.00000
70 -7.7360 2.00000
71 -7.5599 2.00000
72 -7.5470 2.00000
73 -7.4669 2.00000
74 -7.3123 2.00000
75 -7.2527 2.00000
76 -7.1251 2.00000
77 -7.1126 2.00000
78 -6.9984 2.00000
79 -6.9501 2.00000
80 -6.8143 2.00000
81 -6.7973 2.00000
82 -6.6589 2.00000
83 -6.6192 2.00000
84 -6.4681 2.00000
85 -6.1460 2.00000
86 -5.9998 2.00000
87 -5.8560 2.00001
88 -5.6707 2.00153
89 -5.6222 2.00444
90 -5.4021 2.07076
91 -5.3289 2.01607
92 -5.2891 1.90719
93 -0.8500 -0.00000
94 -0.7272 -0.00000
95 -0.4486 -0.00000
96 -0.3286 -0.00000
97 -0.2201 -0.00000
98 -0.1428 -0.00000
99 -0.1151 -0.00000
100 -0.0182 -0.00000
101 0.1376 -0.00000
102 0.1881 0.00000
103 0.2266 0.00000
104 0.3080 0.00000
105 0.3729 0.00000
106 0.3825 0.00000
107 0.4978 0.00000
108 0.5017 0.00000
109 0.5260 0.00000
110 0.5799 0.00000
111 0.6074 0.00000
112 0.6664 0.00000
113 0.6936 0.00000
114 0.7120 0.00000
115 0.7559 0.00000
116 0.7848 0.00000
117 0.8019 0.00000
118 0.8226 0.00000
119 0.8474 0.00000
120 0.8782 0.00000
121 0.8915 0.00000
122 0.9143 0.00000
123 0.9746 0.00000
124 1.0137 0.00000
125 1.0508 0.00000
126 1.0792 0.00000
127 1.0907 0.00000
128 1.1045 0.00000
129 1.1511 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
10.172 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.309 0.001 -0.003 8.432 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.420
-0.004 -0.005 8.432 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.002 0.005 -18.627 0.003
0.003 0.004 0.005 -0.002 8.420 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.295 -3.098 0.095 0.195 -0.029 0.014 0.031 -0.005
-3.098 1.343 -0.071 -0.155 0.030 -0.008 -0.017 0.003
0.095 -0.071 1.590 -0.001 -0.007 0.137 -0.003 0.006
0.195 -0.155 -0.001 1.589 0.006 -0.003 0.132 -0.001
-0.029 0.030 -0.007 0.006 1.614 0.005 -0.001 0.125
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 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 4697.24553 4488.41944 5814.83804 601.06994 -509.40819 1189.78354
Hartree 6671.31184 6615.32081 8070.32343 552.47236 -434.84261 1167.90510
E(xc) -723.60265 -724.11265 -724.05841 0.09676 -0.29689 -0.25632
Local -13348.77068-13094.63217-15860.33068 -1155.93505 923.21365 -2364.35685
n-local -67.19146 -62.92789 -61.87462 -1.87523 0.89272 -0.99152
augment 10.83322 10.39284 9.78499 -0.10130 1.42454 0.04317
Kinetic 2743.81986 2743.26827 2724.10547 5.44204 16.99444 10.49295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5915900 -11.5085954 -14.4490474 1.1695205 -2.0223283 2.6200738
in kB -0.6393738 -2.0487567 -2.5722151 0.2081977 -0.3600143 0.4664248
external PRESSURE = -1.7534486 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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0.631E+02 0.185E+03 0.265E+02 -.628E+02 -.182E+03 -.261E+02 -.356E+00 -.295E+01 -.375E+00 0.468E-04 -.210E-04 0.126E-04
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-.352E+02 -.872E+02 -.755E+02 0.353E+02 0.931E+02 0.819E+02 -.105E+00 -.568E+01 -.619E+01 -.114E-04 -.381E-04 0.180E-04
-.466E+02 0.150E+02 0.525E+02 0.472E+02 -.151E+02 -.552E+02 -.616E+00 0.165E+00 0.291E+01 -.218E-05 -.477E-05 0.982E-05
-.725E+02 0.277E+02 -.187E+02 0.750E+02 -.287E+02 0.205E+02 -.245E+01 0.863E+00 -.171E+01 -.193E-04 -.166E-04 -.641E-05
0.353E+02 0.461E+02 0.590E+00 -.378E+02 -.473E+02 0.324E+00 0.256E+01 0.134E+01 -.954E+00 0.141E-04 0.878E-05 0.138E-04
0.473E+01 0.184E+01 0.537E+02 -.527E+01 -.105E+00 -.561E+02 0.531E+00 -.176E+01 0.248E+01 0.202E-04 0.152E-05 0.174E-04
0.326E+02 -.167E+01 -.302E+02 -.348E+02 0.359E+01 0.304E+02 0.231E+01 -.199E+01 -.267E+00 0.253E-04 -.158E-04 -.412E-05
0.165E+02 0.586E+02 -.251E+02 -.175E+02 -.613E+02 0.255E+02 0.114E+01 0.284E+01 -.321E+00 0.218E-04 0.110E-04 -.234E-04
-.273E+02 -.590E+02 -.573E+02 0.286E+02 0.676E+02 0.595E+02 -.107E+01 -.753E+01 -.189E+01 0.810E-05 0.877E-05 -.611E-05
-.781E+02 0.595E+02 -.464E+02 0.850E+02 -.646E+02 0.484E+02 -.605E+01 0.455E+01 -.167E+01 0.190E-04 -.105E-04 -.201E-04
-.713E+02 0.124E+02 0.644E+02 0.762E+02 -.109E+02 -.689E+02 -.510E+01 -.146E+01 0.462E+01 -.267E-04 0.399E-04 0.407E-04
-.360E+02 0.837E+02 -.312E+02 0.378E+02 -.887E+02 0.351E+02 -.195E+01 0.529E+01 -.407E+01 -.203E-04 0.738E-04 0.870E-05
-----------------------------------------------------------------------------------------------
0.336E+02 -.496E+02 -.390E+02 -.497E-13 0.526E-12 -.128E-12 -.336E+02 0.496E+02 0.390E+02 0.871E-03 -.233E-02 0.382E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59820 10.52284 5.00566 -0.059671 -0.009892 0.021992
8.16526 7.90857 4.29050 -0.009190 0.057631 0.009026
4.26287 9.09806 3.53222 -0.067647 -0.042150 -0.011713
19.47770 12.83681 7.18588 -0.229931 0.171422 -0.237666
16.67553 11.64368 7.59462 1.654614 -0.433047 1.309563
17.71307 15.52779 7.17068 0.120175 -0.037209 -0.022288
8.20439 9.77675 4.37776 -0.049270 -0.044034 -0.031949
5.20140 10.69341 3.79841 0.001247 -0.047536 0.121808
10.92025 10.75465 5.50987 -0.666478 -0.087554 -0.139172
13.42378 9.40643 5.24828 -0.050754 0.966867 0.510798
11.37142 8.39986 7.38986 -0.442362 -0.446917 0.257627
18.23341 11.57127 6.58642 0.489767 -0.174692 1.068316
19.18923 14.55660 6.48776 0.332312 0.183074 0.206076
18.96112 8.46123 6.41725 -0.058890 -0.407044 -0.417982
16.98108 6.44553 5.34963 -0.276164 -0.255369 -0.276149
16.84364 7.34796 8.29407 -0.129668 -0.015380 -0.533231
8.59130 10.40431 2.89499 -0.100698 0.023888 0.003966
9.35467 10.23374 5.46529 0.068147 0.098467 0.123556
5.93509 11.22776 2.39629 -0.186460 0.223228 -0.394848
4.13938 11.90245 4.22289 -0.321282 0.005575 0.102180
17.84084 11.74336 5.02905 -0.333079 -0.027238 -1.174137
18.77545 10.03191 6.82559 0.049534 0.104578 0.082534
19.01120 14.32751 4.83964 0.044403 -0.177002 0.086554
20.59403 15.45926 6.69855 -0.368774 -0.211786 -0.254226
11.89183 9.42527 6.08067 0.224707 0.188665 -0.391848
10.50886 9.16141 8.69336 0.289001 0.017792 -0.182705
13.69451 11.17144 5.00785 -4.322432 -1.088595 3.302307
17.56497 7.42114 6.66051 0.323618 0.646511 0.938969
17.92422 7.73267 9.57710 -1.009159 -0.611535 -0.629066
18.00766 5.18312 4.77165 0.409222 -0.305336 0.024157
6.25920 9.95115 5.88729 -0.008185 0.007979 -0.019885
6.85151 11.53535 5.36905 -0.014521 -0.020707 -0.026529
7.83687 10.84361 2.44541 0.065752 -0.048909 0.034948
8.00747 7.44617 5.27686 0.000330 0.022003 -0.018178
9.11764 7.53018 3.88835 -0.010637 0.003719 0.004432
7.36313 7.57337 3.61555 -0.000566 -0.041829 -0.004262
3.46625 9.22237 2.78267 -0.007046 -0.013429 -0.009235
3.79446 8.74957 4.46700 0.003415 0.008549 -0.010496
4.92845 8.29458 3.18264 0.010035 0.013338 -0.007390
5.37077 11.67752 1.73605 0.216869 -0.171868 0.254957
3.28560 11.63984 4.61058 0.200162 0.067231 -0.091500
11.39409 11.15023 4.15997 -0.279220 -0.011965 -0.006189
10.95072 11.93243 6.44777 0.070793 -0.153438 -0.070385
14.34819 8.67495 6.16414 0.210893 0.000407 -0.023446
13.55230 8.76202 3.90679 -0.210533 0.029057 -0.035565
10.41108 7.37024 6.83204 0.224805 0.206968 0.186203
12.57826 7.73256 7.98508 -0.101147 0.131890 -0.141208
9.57120 9.51177 8.52372 -0.155923 -0.014839 -0.084418
10.98512 9.78944 9.34071 0.072010 -0.093592 -0.065542
14.60446 11.27660 4.76252 3.883813 1.390397 -0.792084
13.36788 11.69858 5.93555 1.535751 -1.143172 -2.413316
19.21211 12.85383 8.25491 0.416227 0.134358 0.194984
20.55162 12.57697 7.05039 -0.448441 0.046510 0.076013
18.21959 12.48780 4.52841 0.053222 0.163379 0.058897
16.81603 11.73196 8.71831 -0.153263 -0.364137 -1.121396
16.31304 10.67486 7.27913 -0.972319 -0.473683 0.321889
16.07406 12.43532 7.25911 -1.283219 1.160169 -0.508102
17.68448 16.54173 6.72881 0.062793 -0.148612 0.017915
17.76826 15.65237 8.26532 0.025161 -0.036345 -0.042816
16.74194 15.05643 6.94409 0.135230 -0.056879 -0.010010
19.23230 15.06010 4.24917 0.032226 0.165025 -0.080447
20.57824 16.10565 7.41576 0.033572 0.186420 0.133806
19.27128 8.35294 4.94365 0.011842 -0.007540 0.217938
20.12777 8.02985 7.23245 0.024624 -0.157254 0.009743
15.72313 5.79194 5.84541 0.126224 0.109618 -0.039681
16.73402 7.30266 4.15187 -0.010349 -0.019017 0.044783
15.72721 8.33938 8.42415 0.114105 -0.067268 -0.027891
16.31258 5.95856 8.44900 0.085329 0.056597 0.055915
18.07086 8.68526 9.80853 0.252731 1.088058 0.359547
18.70799 7.15658 9.78359 0.844067 -0.502584 0.257887
18.75899 5.40108 4.11175 -0.201954 0.003636 0.127077
18.30384 4.41147 5.38125 -0.179491 0.286377 -0.179410
-----------------------------------------------------------------------------------
total drift: -0.009308 -0.007477 0.005257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.2506772481 eV
energy without entropy= -382.2908917437 energy(sigma->0) = -382.26408208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.192
3 0.672 1.505 0.017 2.194
4 0.670 1.487 0.013 2.170
5 0.674 1.529 0.018 2.221
6 0.670 1.493 0.017 2.180
7 0.668 0.964 0.335 1.967
8 0.673 0.966 0.323 1.962
9 0.680 0.965 0.270 1.916
10 0.683 0.966 0.218 1.867
11 0.676 0.969 0.232 1.877
12 0.671 0.985 0.358 2.014
13 0.670 0.942 0.306 1.918
14 0.672 0.959 0.274 1.904
15 0.678 0.983 0.241 1.903
16 0.679 0.970 0.227 1.876
17 1.244 2.947 0.010 4.201
18 1.238 2.972 0.005 4.215
19 1.242 2.950 0.010 4.202
20 1.245 2.942 0.010 4.198
21 1.240 2.975 0.010 4.225
22 1.234 2.983 0.004 4.221
23 1.241 2.955 0.010 4.206
24 1.246 2.938 0.011 4.195
25 0.973 2.205 0.006 3.184
26 0.965 2.226 0.014 3.205
27 0.980 2.186 0.016 3.182
28 0.974 2.184 0.006 3.164
29 0.963 2.265 0.015 3.243
30 0.965 2.224 0.014 3.203
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.151
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.151
46 0.150 0.001 0.000 0.150
47 0.150 0.001 0.000 0.151
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.182 0.006 0.000 0.188
51 0.139 0.003 0.000 0.142
52 0.160 0.002 0.000 0.162
53 0.156 0.002 0.000 0.158
54 0.149 0.006 0.000 0.156
55 0.154 0.002 0.000 0.156
56 0.165 0.002 0.000 0.167
57 0.173 0.003 0.000 0.176
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.152
69 0.168 0.005 0.000 0.172
70 0.167 0.004 0.000 0.172
71 0.159 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.75 3.03 91.90
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 692.152
User time (sec): 620.735
System time (sec): 71.417
Elapsed time (sec): 693.506
Maximum memory used (kb): 1291364.
Average memory used (kb): N/A
Minor page faults: 374356
Major page faults: 0
Voluntary context switches: 11784