iterations/neb0_image08_iter71_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:21:27
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 0.194 0.530 0.290- 31 1.15 32 1.18 8 1.93 7 1.98
2 0.241 0.403 0.231- 36 1.03 35 1.08 34 1.08 7 1.84
3 0.110 0.460 0.189- 38 1.11 39 1.13 37 1.13 8 1.92
4 0.555 0.665 0.530-
5 0.432 0.594 0.276- 9 2.19
6 0.611 0.783 0.535- 60 1.02 58 1.02 59 1.15 13 1.33
7 0.251 0.493 0.251- 17 1.71 2 1.84 1 1.98
8 0.145 0.538 0.206- 20 1.72 19 1.73 3 1.92 1 1.93
9 0.369 0.572 0.344- 42 1.23 5 2.19
10 0.513 0.527 0.488- 22 1.74 12 1.94
11 0.359 0.442 0.474- 55 1.44 26 1.81
12 0.561 0.568 0.420- 22 1.73 10 1.94
13 0.618 0.735 0.475- 60 1.14 6 1.33 23 2.03
14 0.644 0.401 0.473- 28 1.58 15 2.28 16 2.62
15 0.603 0.318 0.411- 28 1.23 65 1.52 30 1.63 14 2.28
16 0.585 0.377 0.598- 67 1.54 68 1.54 29 1.62 28 1.94 14 2.62
17 0.260 0.544 0.162- 33 1.08 7 1.71
18 0.324 0.478 0.298-
19 0.167 0.556 0.102- 40 0.93 8 1.73
20 0.107 0.602 0.216- 41 0.97 8 1.72
21 0.672 0.544 0.216-
22 0.565 0.491 0.473- 53 1.23 12 1.73 10 1.74
23 0.652 0.688 0.376- 13 2.03
24 0.696 0.660 0.532-
25 0.426 0.533 0.441-
26 0.318 0.483 0.543- 49 1.09 48 1.21 11 1.81
27 0.614 0.607 0.714-
28 0.606 0.347 0.483- 15 1.23 14 1.58 16 1.94
29 0.615 0.394 0.685- 69 1.01 70 1.16 16 1.62
30 0.634 0.257 0.374- 71 1.02 72 1.06 15 1.63
31 0.176 0.501 0.346- 1 1.15
32 0.192 0.586 0.314- 1 1.18
33 0.230 0.549 0.123- 17 1.08
34 0.238 0.383 0.298- 2 1.08
35 0.273 0.388 0.207- 2 1.08
36 0.216 0.385 0.192- 2 1.03
37 0.083 0.462 0.136- 3 1.13
38 0.095 0.436 0.249- 3 1.11
39 0.136 0.425 0.162- 3 1.13
40 0.152 0.586 0.064- 19 0.93
41 0.079 0.602 0.250- 20 0.97
42 0.371 0.567 0.262- 9 1.23
43 0.324 0.616 0.389-
44 0.457 0.257 0.534-
45 0.496 0.709 0.356-
46 0.328 0.405 0.339-
47 0.405 0.388 0.481-
48 0.285 0.475 0.498- 26 1.21
49 0.350 0.496 0.572- 26 1.09
50 0.690 0.539 0.382-
51 0.836 0.403 0.918-
52 0.563 0.600 0.607-
53 0.571 0.472 0.396- 22 1.23
54 0.685 0.647 0.297-
55 0.367 0.415 0.386- 11 1.44
56 0.399 0.629 0.970-
57 0.499 0.802 0.342-
58 0.621 0.825 0.502- 6 1.02
59 0.621 0.776 0.608- 6 1.15
60 0.588 0.747 0.519- 6 1.02 13 1.14
61 0.676 0.745 0.371-
62 0.707 0.759 0.532-
63 0.674 0.433 0.376-
64 0.692 0.426 0.531-
65 0.557 0.293 0.441- 15 1.52
66 0.590 0.363 0.317-
67 0.546 0.412 0.553- 16 1.54
68 0.575 0.302 0.607- 16 1.54
69 0.633 0.437 0.695- 29 1.01
70 0.639 0.348 0.683- 29 1.16
71 0.661 0.265 0.334- 30 1.02
72 0.647 0.225 0.423- 30 1.06
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)
0.193506380 0.529957430 0.290006370
0.241044610 0.403424020 0.231371490
0.109594880 0.459536960 0.188508210
0.554744880 0.665391070 0.530402840
0.432064370 0.593605570 0.275861020
0.610837980 0.782711960 0.535116220
0.251499720 0.492719690 0.251256910
0.145206760 0.538208600 0.206140820
0.369020540 0.572309660 0.343970780
0.512588980 0.527433030 0.487813790
0.358990160 0.441795810 0.473943630
0.560690960 0.567768310 0.420388720
0.617712970 0.735282670 0.474870900
0.643667420 0.401394000 0.473328620
0.602549290 0.317613660 0.411245530
0.585002760 0.376744900 0.598335660
0.260193740 0.543893370 0.161941760
0.323915840 0.477632830 0.298247290
0.166704690 0.556007070 0.101506740
0.106924430 0.602130420 0.215895560
0.672233640 0.544439340 0.216178330
0.564605710 0.491139780 0.472633650
0.651808650 0.687993530 0.376413310
0.695896550 0.660189760 0.531575210
0.425549880 0.533161340 0.441341910
0.317704230 0.482902720 0.542842040
0.613536010 0.607106210 0.714040310
0.605780240 0.347181850 0.482546270
0.615326450 0.393794460 0.684765970
0.633994480 0.257211620 0.373716350
0.175831500 0.500888120 0.345802710
0.192473260 0.585948050 0.314403530
0.230098060 0.548831730 0.122670420
0.238207560 0.383455110 0.297947020
0.273215240 0.388056890 0.206690400
0.215972170 0.384512320 0.191514600
0.082820350 0.461563930 0.135575290
0.094880510 0.435663680 0.248879420
0.136067150 0.424750200 0.162253370
0.152218910 0.586259670 0.064405110
0.079439590 0.602291240 0.250334850
0.370913080 0.566665150 0.262260170
0.324402790 0.615791740 0.388910330
0.456619420 0.257259080 0.533991830
0.495738190 0.709138080 0.356442650
0.327637670 0.404559160 0.339265770
0.405483200 0.388154330 0.481356850
0.284650080 0.474812860 0.498017420
0.349905850 0.495792580 0.572099260
0.690431400 0.539442800 0.381511550
0.835847800 0.403087450 0.917985510
0.562865790 0.600299050 0.607313240
0.571079630 0.471801400 0.395785080
0.685469990 0.646747940 0.296687650
0.366796000 0.415366210 0.385784790
0.399011980 0.629145880 0.970315220
0.499407580 0.801607930 0.342490720
0.621450210 0.824660920 0.502493010
0.621050790 0.775827130 0.608124970
0.587922290 0.746810540 0.519397750
0.675796510 0.745381850 0.371427970
0.706856270 0.759238470 0.531679050
0.674484660 0.433032710 0.376325410
0.691676910 0.426085740 0.531073420
0.557087580 0.292602590 0.440522350
0.589622760 0.363131300 0.317078000
0.545700920 0.412409990 0.552677130
0.574699060 0.301622440 0.607464680
0.632686950 0.436554920 0.694870270
0.639493050 0.348230800 0.682706520
0.661307980 0.264532890 0.334424950
0.647459830 0.224606720 0.422642450
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)
0.19350638 0.52995743 0.29000637
0.24104461 0.40342402 0.23137149
0.10959488 0.45953696 0.18850821
0.55474488 0.66539107 0.53040284
0.43206437 0.59360557 0.27586102
0.61083798 0.78271196 0.53511622
0.25149972 0.49271969 0.25125691
0.14520676 0.53820860 0.20614082
0.36902054 0.57230966 0.34397078
0.51258898 0.52743303 0.48781379
0.35899016 0.44179581 0.47394363
0.56069096 0.56776831 0.42038872
0.61771297 0.73528267 0.47487090
0.64366742 0.40139400 0.47332862
0.60254929 0.31761366 0.41124553
0.58500276 0.37674490 0.59833566
0.26019374 0.54389337 0.16194176
0.32391584 0.47763283 0.29824729
0.16670469 0.55600707 0.10150674
0.10692443 0.60213042 0.21589556
0.67223364 0.54443934 0.21617833
0.56460571 0.49113978 0.47263365
0.65180865 0.68799353 0.37641331
0.69589655 0.66018976 0.53157521
0.42554988 0.53316134 0.44134191
0.31770423 0.48290272 0.54284204
0.61353601 0.60710621 0.71404031
0.60578024 0.34718185 0.48254627
0.61532645 0.39379446 0.68476597
0.63399448 0.25721162 0.37371635
0.17583150 0.50088812 0.34580271
0.19247326 0.58594805 0.31440353
0.23009806 0.54883173 0.12267042
0.23820756 0.38345511 0.29794702
0.27321524 0.38805689 0.20669040
0.21597217 0.38451232 0.19151460
0.08282035 0.46156393 0.13557529
0.09488051 0.43566368 0.24887942
0.13606715 0.42475020 0.16225337
0.15221891 0.58625967 0.06440511
0.07943959 0.60229124 0.25033485
0.37091308 0.56666515 0.26226017
0.32440279 0.61579174 0.38891033
0.45661942 0.25725908 0.53399183
0.49573819 0.70913808 0.35644265
0.32763767 0.40455916 0.33926577
0.40548320 0.38815433 0.48135685
0.28465008 0.47481286 0.49801742
0.34990585 0.49579258 0.57209926
0.69043140 0.53944280 0.38151155
0.83584780 0.40308745 0.91798551
0.56286579 0.60029905 0.60731324
0.57107963 0.47180140 0.39578508
0.68546999 0.64674794 0.29668765
0.36679600 0.41536621 0.38578479
0.39901198 0.62914588 0.97031522
0.49940758 0.80160793 0.34249072
0.62145021 0.82466092 0.50249301
0.62105079 0.77582713 0.60812497
0.58792229 0.74681054 0.51939775
0.67579651 0.74538185 0.37142797
0.70685627 0.75923847 0.53167905
0.67448466 0.43303271 0.37632541
0.69167691 0.42608574 0.53107342
0.55708758 0.29260259 0.44052235
0.58962276 0.36313130 0.31707800
0.54570092 0.41240999 0.55267713
0.57469906 0.30162244 0.60746468
0.63268695 0.43655492 0.69487027
0.63949305 0.34823080 0.68270652
0.66130798 0.26453289 0.33442495
0.64745983 0.22460672 0.42264245
position of ions in cartesian coordinates (Angst):
5.80519140 10.59914860 4.35009555
7.23133830 8.06848040 3.47057235
3.28784640 9.19073920 2.82762315
16.64234640 13.30782140 7.95604260
12.96193110 11.87211140 4.13791530
18.32513940 15.65423920 8.02674330
7.54499160 9.85439380 3.76885365
4.35620280 10.76417200 3.09211230
11.07061620 11.44619320 5.15956170
15.37766940 10.54866060 7.31720685
10.76970480 8.83591620 7.10915445
16.82072880 11.35536620 6.30583080
18.53138910 14.70565340 7.12306350
19.31002260 8.02788000 7.09992930
18.07647870 6.35227320 6.16868295
17.55008280 7.53489800 8.97503490
7.80581220 10.87786740 2.42912640
9.71747520 9.55265660 4.47370935
5.00114070 11.12014140 1.52260110
3.20773290 12.04260840 3.23843340
20.16700920 10.88878680 3.24267495
16.93817130 9.82279560 7.08950475
19.55425950 13.75987060 5.64619965
20.87689650 13.20379520 7.97362815
12.76649640 10.66322680 6.62012865
9.53112690 9.65805440 8.14263060
18.40608030 12.14212420 10.71060465
18.17340720 6.94363700 7.23819405
18.45979350 7.87588920 10.27148955
19.01983440 5.14423240 5.60574525
5.27494500 10.01776240 5.18704065
5.77419780 11.71896100 4.71605295
6.90294180 10.97663460 1.84005630
7.14622680 7.66910220 4.46920530
8.19645720 7.76113780 3.10035600
6.47916510 7.69024640 2.87271900
2.48461050 9.23127860 2.03362935
2.84641530 8.71327360 3.73319130
4.08201450 8.49500400 2.43380055
4.56656730 11.72519340 0.96607665
2.38318770 12.04582480 3.75502275
11.12739240 11.33330300 3.93390255
9.73208370 12.31583480 5.83365495
13.69858260 5.14518160 8.00987745
14.87214570 14.18276160 5.34663975
9.82913010 8.09118320 5.08898655
12.16449600 7.76308660 7.22035275
8.53950240 9.49625720 7.47026130
10.49717550 9.91585160 8.58148890
20.71294200 10.78885600 5.72267325
25.07543400 8.06174900 13.76978265
16.88597370 12.00598100 9.10969860
17.13238890 9.43602800 5.93677620
20.56409970 12.93495880 4.45031475
11.00388000 8.30732420 5.78677185
11.97035940 12.58291760 14.55472830
14.98222740 16.03215860 5.13736080
18.64350630 16.49321840 7.53739515
18.63152370 15.51654260 9.12187455
17.63766870 14.93621080 7.79096625
20.27389530 14.90763700 5.57141955
21.20568810 15.18476940 7.97518575
20.23453980 8.66065420 5.64488115
20.75030730 8.52171480 7.96610130
16.71262740 5.85205180 6.60783525
17.68868280 7.26262600 4.75617000
16.37102760 8.24819980 8.29015695
17.24097180 6.03244880 9.11197020
18.98060850 8.73109840 10.42305405
19.18479150 6.96461600 10.24059780
19.83923940 5.29065780 5.01637425
19.42379490 4.49213440 6.33963675
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 1423 (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) : 0.1331518E+04 (-0.4319561E+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 = 11323.46663691
-Hartree energ DENC = -17019.22482097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.33977556
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00658368
eigenvalues EBANDS = -1024.90675700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1331.51820301 eV
energy without entropy = 1331.52478669 energy(sigma->0) = 1331.52039757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1111391E+04 (-0.1058587E+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 = 11323.46663691
-Hartree energ DENC = -17019.22482097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.33977556
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06166859
eigenvalues EBANDS = -2136.36561976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.12759251 eV
energy without entropy = 220.06592392 energy(sigma->0) = 220.10703632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4651580E+03 (-0.4485873E+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 = 11323.46663691
-Hartree energ DENC = -17019.22482097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.33977556
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05206512
eigenvalues EBANDS = -2601.51402822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.03041942 eV
energy without entropy = -245.08248454 energy(sigma->0) = -245.04777446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6962997E+02 (-0.6490927E+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 = 11323.46663691
-Hartree energ DENC = -17019.22482097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.33977556
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03645211
eigenvalues EBANDS = -2671.05547888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.66038731 eV
energy without entropy = -314.62393520 energy(sigma->0) = -314.64823661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3001253E+01 (-0.2918234E+01)
number of electron 184.0000050 magnetization
augmentation part 7.3933981 magnetization
Broyden mixing:
rms(total) = 0.45571E+01 rms(broyden)= 0.45544E+01
rms(prec ) = 0.48153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17019.22482097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.33977556
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01110592
eigenvalues EBANDS = -2674.10429012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.66164051 eV
energy without entropy = -317.67274643 energy(sigma->0) = -317.66534248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2134770E+02 (-0.3993086E+02)
number of electron 184.0000082 magnetization
augmentation part 2.7964153 magnetization
Broyden mixing:
rms(total) = 0.55344E+01 rms(broyden)= 0.55313E+01
rms(prec ) = 0.60269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4267
0.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17463.46332551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.31493184
PAW double counting = 9385.18173087 -9239.38249769
entropy T*S EENTRO = -0.04974332
eigenvalues EBANDS = -2270.31878228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.00934359 eV
energy without entropy = -338.95960026 energy(sigma->0) = -338.99276248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4583951E+02 (-0.4688733E+01)
number of electron 184.0000039 magnetization
augmentation part 4.9155275 magnetization
Broyden mixing:
rms(total) = 0.31565E+01 rms(broyden)= 0.31539E+01
rms(prec ) = 0.34472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
0.6068 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17392.07366378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.56367250
PAW double counting = 10516.79033108 -10370.06820766
entropy T*S EENTRO = -0.07032830
eigenvalues EBANDS = -2293.01997839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.16983205 eV
energy without entropy = -293.09950375 energy(sigma->0) = -293.14638928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1468542E+02 (-0.2477475E+01)
number of electron 184.0000041 magnetization
augmentation part 4.8427329 magnetization
Broyden mixing:
rms(total) = 0.25367E+01 rms(broyden)= 0.25326E+01
rms(prec ) = 0.27547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
0.9697 0.3369 0.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17394.00028829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 428.19234769
PAW double counting = 11615.36522612 -11468.76602118
entropy T*S EENTRO = -0.12462015
eigenvalues EBANDS = -2277.85939762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278.48441093 eV
energy without entropy = -278.35979078 energy(sigma->0) = -278.44287088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2786830E+01 (-0.5983775E+01)
number of electron 184.0000093 magnetization
augmentation part 4.3586969 magnetization
Broyden mixing:
rms(total) = 0.35751E+01 rms(broyden)= 0.35705E+01
rms(prec ) = 0.39863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
1.2859 0.5099 0.2277 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17408.77335320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.21271346
PAW double counting = 12992.72115739 -12846.15715596
entropy T*S EENTRO = 0.08449003
eigenvalues EBANDS = -2268.06743496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -281.27124073 eV
energy without entropy = -281.35573076 energy(sigma->0) = -281.29940407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8231538E+01 (-0.8447636E+01)
number of electron 184.0000024 magnetization
augmentation part 5.2260017 magnetization
Broyden mixing:
rms(total) = 0.18385E+01 rms(broyden)= 0.18331E+01
rms(prec ) = 0.20564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5731
1.4225 0.5117 0.5117 0.2421 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17441.79418432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.81091974
PAW double counting = 14114.05130658 -13967.60453964
entropy T*S EENTRO = -0.07253530
eigenvalues EBANDS = -2228.13901246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -273.03970290 eV
energy without entropy = -272.96716760 energy(sigma->0) = -273.01552446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4639323E+00 (-0.3097372E+01)
number of electron 184.0000035 magnetization
augmentation part 4.4378720 magnetization
Broyden mixing:
rms(total) = 0.23592E+01 rms(broyden)= 0.23570E+01
rms(prec ) = 0.25984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.6928 0.6656 0.4782 0.2350 0.2078 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17467.53930750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.85174136
PAW double counting = 14701.64505136 -14555.33358563
entropy T*S EENTRO = -0.00010163
eigenvalues EBANDS = -2202.90791106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.57577059 eV
energy without entropy = -272.57566896 energy(sigma->0) = -272.57573672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2029264E+01 (-0.3057374E+01)
number of electron 184.0000044 magnetization
augmentation part 4.9630351 magnetization
Broyden mixing:
rms(total) = 0.14873E+01 rms(broyden)= 0.14833E+01
rms(prec ) = 0.16696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
1.8953 0.8027 0.4764 0.3407 0.2190 0.2190 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17492.86922174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 433.84126577
PAW double counting = 15446.79920313 -15300.58869213
entropy T*S EENTRO = -0.01346276
eigenvalues EBANDS = -2176.42394139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.54650662 eV
energy without entropy = -270.53304385 energy(sigma->0) = -270.54201903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1792728E+01 (-0.5492732E+00)
number of electron 184.0000032 magnetization
augmentation part 4.4720550 magnetization
Broyden mixing:
rms(total) = 0.12554E+01 rms(broyden)= 0.12531E+01
rms(prec ) = 0.13911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
1.9135 0.8766 0.4050 0.4050 0.2486 0.1929 0.1929 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17503.17436046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.67150742
PAW double counting = 15959.46316745 -15813.26889290
entropy T*S EENTRO = -0.00653752
eigenvalues EBANDS = -2165.14700549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.75377899 eV
energy without entropy = -268.74724147 energy(sigma->0) = -268.75159982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1389510E+00 (-0.7249103E+00)
number of electron 184.0000035 magnetization
augmentation part 4.8370386 magnetization
Broyden mixing:
rms(total) = 0.13192E+01 rms(broyden)= 0.13175E+01
rms(prec ) = 0.14782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
1.9137 0.8621 0.4357 0.4357 0.2325 0.2325 0.1612 0.1298 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17501.32340933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.78848124
PAW double counting = 16020.29931675 -15874.06600952
entropy T*S EENTRO = 0.08811875
eigenvalues EBANDS = -2167.10966842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.61482803 eV
energy without entropy = -268.70294678 energy(sigma->0) = -268.64420095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.7428678E+00 (-0.5905343E-01)
number of electron 184.0000033 magnetization
augmentation part 4.6789964 magnetization
Broyden mixing:
rms(total) = 0.57525E+00 rms(broyden)= 0.57428E+00
rms(prec ) = 0.60880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
1.8916 0.8052 0.3541 0.3541 0.3547 0.3547 0.1814 0.1814 0.1255 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17503.02608288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.84157920
PAW double counting = 16055.57850819 -15909.33363431
entropy T*S EENTRO = -0.18033200
eigenvalues EBANDS = -2164.46034091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.87196021 eV
energy without entropy = -267.69162821 energy(sigma->0) = -267.81184954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1522757E-01 (-0.3582916E-01)
number of electron 184.0000036 magnetization
augmentation part 4.6436377 magnetization
Broyden mixing:
rms(total) = 0.53735E+00 rms(broyden)= 0.53693E+00
rms(prec ) = 0.58678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
1.9212 0.8930 0.8346 0.8346 0.4005 0.4005 0.2381 0.1961 0.1424 0.1109
0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17504.06758901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.77210347
PAW double counting = 16056.80355671 -15910.54537630
entropy T*S EENTRO = -0.16259834
eigenvalues EBANDS = -2163.39562683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.88718778 eV
energy without entropy = -267.72458945 energy(sigma->0) = -267.83298834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8507503E+00 (-0.7037171E+00)
number of electron 184.0000047 magnetization
augmentation part 4.9274914 magnetization
Broyden mixing:
rms(total) = 0.12041E+01 rms(broyden)= 0.12020E+01
rms(prec ) = 0.13657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
2.0350 0.9570 0.9570 0.9041 0.3877 0.3877 0.3095 0.1954 0.1954 0.1352
0.1035 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17505.63376761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.75601708
PAW double counting = 16139.57946918 -15993.24071860
entropy T*S EENTRO = -0.05030692
eigenvalues EBANDS = -2162.85697370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.73793807 eV
energy without entropy = -268.68763115 energy(sigma->0) = -268.72116909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.5754012E+00 (-0.1464800E+00)
number of electron 184.0000047 magnetization
augmentation part 4.8027045 magnetization
Broyden mixing:
rms(total) = 0.11291E+01 rms(broyden)= 0.11274E+01
rms(prec ) = 0.12672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
2.0354 1.1535 1.1535 0.5547 0.5547 0.3355 0.3355 0.2582 0.1791 0.1791
0.1323 0.1057 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17510.57172381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.99854614
PAW double counting = 16270.01625963 -16123.67245559
entropy T*S EENTRO = -0.10090205
eigenvalues EBANDS = -2157.54060373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -268.16253689 eV
energy without entropy = -268.06163484 energy(sigma->0) = -268.12890287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3012415E+00 (-0.1903075E+00)
number of electron 184.0000049 magnetization
augmentation part 4.5630580 magnetization
Broyden mixing:
rms(total) = 0.76880E+00 rms(broyden)= 0.76637E+00
rms(prec ) = 0.85834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5700
1.8971 1.8971 1.1063 0.5009 0.5009 0.4326 0.4326 0.2879 0.2332 0.1937
0.1579 0.1268 0.1065 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17516.91742690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.04110713
PAW double counting = 16327.15455088 -16180.78966068
entropy T*S EENTRO = -0.16192953
eigenvalues EBANDS = -2150.89627882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.86129541 eV
energy without entropy = -267.69936588 energy(sigma->0) = -267.80731890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1020218E+00 (-0.7049881E-01)
number of electron 184.0000048 magnetization
augmentation part 4.6722496 magnetization
Broyden mixing:
rms(total) = 0.53456E+00 rms(broyden)= 0.53405E+00
rms(prec ) = 0.59014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
1.9014 1.9014 1.1046 0.4936 0.4936 0.4441 0.4441 0.2940 0.2374 0.1923
0.1579 0.1273 0.1067 0.1067 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17519.03409278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.02811991
PAW double counting = 16339.20585160 -16192.81298055
entropy T*S EENTRO = -0.24102353
eigenvalues EBANDS = -2148.61349080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.75927364 eV
energy without entropy = -267.51825011 energy(sigma->0) = -267.67893246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3699015E-01 (-0.7833773E-02)
number of electron 184.0000050 magnetization
augmentation part 4.6642564 magnetization
Broyden mixing:
rms(total) = 0.35033E+00 rms(broyden)= 0.34986E+00
rms(prec ) = 0.38121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5742
2.0672 2.0672 1.0159 0.6534 0.6534 0.6358 0.3662 0.3662 0.2505 0.2505
0.1856 0.1856 0.1513 0.1060 0.1060 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17519.79229014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.02932799
PAW double counting = 16339.01805364 -16192.62333525
entropy T*S EENTRO = -0.26480760
eigenvalues EBANDS = -2147.79757464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.72228349 eV
energy without entropy = -267.45747588 energy(sigma->0) = -267.63401429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1163860E+00 (-0.9438187E-01)
number of electron 184.0000038 magnetization
augmentation part 4.8209766 magnetization
Broyden mixing:
rms(total) = 0.58709E+00 rms(broyden)= 0.58537E+00
rms(prec ) = 0.65845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
1.9776 1.9776 1.0211 0.7680 0.6531 0.6531 0.3949 0.3949 0.3091 0.3091
0.2531 0.1880 0.1646 0.1059 0.1059 0.1293 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17521.50149327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.02683879
PAW double counting = 16344.57136990 -16198.13755931
entropy T*S EENTRO = -0.24288681
eigenvalues EBANDS = -2146.26328132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83866951 eV
energy without entropy = -267.59578271 energy(sigma->0) = -267.75770724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8540157E-01 (-0.7321311E-01)
number of electron 184.0000045 magnetization
augmentation part 4.6536350 magnetization
Broyden mixing:
rms(total) = 0.29948E+00 rms(broyden)= 0.29845E+00
rms(prec ) = 0.32387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5446
2.2460 1.3277 1.3277 0.7494 0.7494 0.5222 0.5222 0.3887 0.3887 0.3062
0.2312 0.2312 0.1733 0.1733 0.1059 0.1059 0.1322 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17525.85985148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.13972044
PAW double counting = 16378.07036054 -16231.65181374
entropy T*S EENTRO = -0.27316699
eigenvalues EBANDS = -2141.88685922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.75326794 eV
energy without entropy = -267.48010095 energy(sigma->0) = -267.66221228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6512639E-01 (-0.1394590E-01)
number of electron 184.0000044 magnetization
augmentation part 4.5741916 magnetization
Broyden mixing:
rms(total) = 0.70746E+00 rms(broyden)= 0.70709E+00
rms(prec ) = 0.79357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
2.2291 1.3155 1.3155 1.1220 0.4954 0.4954 0.4992 0.4992 0.4351 0.4351
0.2954 0.2954 0.2523 0.1864 0.1646 0.1059 0.1059 0.1298 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17527.44661828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.19357381
PAW double counting = 16393.79716080 -16247.38853175
entropy T*S EENTRO = -0.22191812
eigenvalues EBANDS = -2140.46040330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.81839434 eV
energy without entropy = -267.59647621 energy(sigma->0) = -267.74442163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6955862E-01 (-0.7521607E-01)
number of electron 184.0000045 magnetization
augmentation part 4.6432587 magnetization
Broyden mixing:
rms(total) = 0.39306E+00 rms(broyden)= 0.39104E+00
rms(prec ) = 0.42955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.2243 1.7950 1.7950 1.1745 0.6109 0.6109 0.5677 0.5677 0.3891 0.3891
0.2858 0.2858 0.2461 0.2461 0.1871 0.1627 0.1059 0.1059 0.1297 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17528.45811581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.21678748
PAW double counting = 16390.13421534 -16243.71961709
entropy T*S EENTRO = -0.25089998
eigenvalues EBANDS = -2139.37954816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.74883572 eV
energy without entropy = -267.49793573 energy(sigma->0) = -267.66520239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5946000E-01 (-0.1322173E-01)
number of electron 184.0000037 magnetization
augmentation part 4.8083162 magnetization
Broyden mixing:
rms(total) = 0.52345E+00 rms(broyden)= 0.52141E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
2.3790 2.1375 1.1855 1.1855 0.6479 0.6479 0.6741 0.6741 0.4010 0.4010
0.3019 0.2840 0.2840 0.2278 0.1935 0.1695 0.1602 0.1059 0.1059 0.1295
0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17529.66882730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.23030913
PAW double counting = 16382.93854345 -16236.50873641
entropy T*S EENTRO = -0.20201369
eigenvalues EBANDS = -2138.30591342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.80829572 eV
energy without entropy = -267.60628204 energy(sigma->0) = -267.74095783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3219346E-01 (-0.1650970E-01)
number of electron 184.0000042 magnetization
augmentation part 4.7328978 magnetization
Broyden mixing:
rms(total) = 0.45736E+00 rms(broyden)= 0.45701E+00
rms(prec ) = 0.51203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
2.4341 2.1552 1.0015 0.8587 0.7960 0.7960 0.6478 0.6478 0.4169 0.4169
0.3783 0.3783 0.2964 0.2964 0.2411 0.1839 0.1839 0.1588 0.1059 0.1059
0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17532.51454264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.26687609
PAW double counting = 16387.08786616 -16240.65782068
entropy T*S EENTRO = -0.21601467
eigenvalues EBANDS = -2135.45080902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.77610226 eV
energy without entropy = -267.56008759 energy(sigma->0) = -267.70409737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.1434686E-01 (-0.4258283E-02)
number of electron 184.0000044 magnetization
augmentation part 4.6565556 magnetization
Broyden mixing:
rms(total) = 0.24746E+00 rms(broyden)= 0.24696E+00
rms(prec ) = 0.27425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
2.3018 2.3018 1.1888 1.1888 0.8146 0.8146 0.5141 0.5141 0.5463 0.5463
0.4026 0.4026 0.2923 0.2763 0.2763 0.2277 0.1924 0.1788 0.1599 0.1059
0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17533.53784831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28318639
PAW double counting = 16386.39099620 -16239.96487497
entropy T*S EENTRO = -0.25683342
eigenvalues EBANDS = -2134.38472379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.76175540 eV
energy without entropy = -267.50492198 energy(sigma->0) = -267.67614426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2662978E-01 (-0.1091376E-02)
number of electron 184.0000043 magnetization
augmentation part 4.7046428 magnetization
Broyden mixing:
rms(total) = 0.32663E+00 rms(broyden)= 0.32653E+00
rms(prec ) = 0.36626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.2910 2.2910 1.1277 1.1277 1.0078 1.0078 0.6528 0.6528 0.5650 0.5650
0.4045 0.4045 0.3421 0.3021 0.3021 0.2626 0.2373 0.1889 0.1814 0.1596
0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17534.39027474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.27051148
PAW double counting = 16381.63677287 -16235.20594662
entropy T*S EENTRO = -0.24180844
eigenvalues EBANDS = -2133.56598224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.78838518 eV
energy without entropy = -267.54657674 energy(sigma->0) = -267.70778237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1019004E-01 (-0.5414954E-02)
number of electron 184.0000044 magnetization
augmentation part 4.6846729 magnetization
Broyden mixing:
rms(total) = 0.11312E+00 rms(broyden)= 0.11237E+00
rms(prec ) = 0.12664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.5426 2.5426 1.4269 1.4269 1.1395 1.1395 0.5649 0.5649 0.6109 0.6109
0.4275 0.4275 0.3603 0.3603 0.3186 0.3186 0.2472 0.2472 0.1889 0.1805
0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17535.15049400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.27035281
PAW double counting = 16376.51576315 -16230.08216125
entropy T*S EENTRO = -0.26138907
eigenvalues EBANDS = -2132.77860929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.77819514 eV
energy without entropy = -267.51680607 energy(sigma->0) = -267.69106545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2308029E-01 (-0.2139588E-02)
number of electron 184.0000045 magnetization
augmentation part 4.6821795 magnetization
Broyden mixing:
rms(total) = 0.97050E-01 rms(broyden)= 0.96955E-01
rms(prec ) = 0.10990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
2.7476 2.7476 1.4821 1.4821 1.0674 1.0674 0.7400 0.5615 0.5615 0.5831
0.5831 0.4723 0.4211 0.4211 0.3316 0.3097 0.3097 0.2433 0.2433 0.1888
0.1806 0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17538.44566018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.27927029
PAW double counting = 16372.27843156 -16225.83882205
entropy T*S EENTRO = -0.26037168
eigenvalues EBANDS = -2129.52246589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.80127543 eV
energy without entropy = -267.54090376 energy(sigma->0) = -267.71448488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1247335E-01 (-0.3638025E-02)
number of electron 184.0000046 magnetization
augmentation part 4.6224726 magnetization
Broyden mixing:
rms(total) = 0.15612E+00 rms(broyden)= 0.15566E+00
rms(prec ) = 0.17474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
3.1986 2.6076 1.4645 1.4645 1.1533 1.1533 0.6714 0.6714 0.5655 0.5655
0.6141 0.6141 0.4218 0.4218 0.3071 0.3071 0.3245 0.2945 0.2419 0.2419
0.1888 0.1806 0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17540.27208930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29913479
PAW double counting = 16371.43323353 -16224.99351337
entropy T*S EENTRO = -0.26627564
eigenvalues EBANDS = -2127.72258130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.81374879 eV
energy without entropy = -267.54747314 energy(sigma->0) = -267.72499024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7887624E-04 (-0.4536732E-03)
number of electron 184.0000045 magnetization
augmentation part 4.6385381 magnetization
Broyden mixing:
rms(total) = 0.75031E-01 rms(broyden)= 0.74966E-01
rms(prec ) = 0.84448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
3.7967 2.5506 1.8065 1.3000 1.1532 1.1532 1.0465 0.8616 0.5719 0.5719
0.5928 0.5144 0.5144 0.4295 0.4295 0.3074 0.3074 0.3439 0.3257 0.2423
0.2423 0.1888 0.1806 0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17541.22099693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.30259600
PAW double counting = 16370.05860190 -16223.61694132
entropy T*S EENTRO = -0.26357579
eigenvalues EBANDS = -2126.78169627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.81366991 eV
energy without entropy = -267.55009412 energy(sigma->0) = -267.72581131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9093800E-02 (-0.3242929E-03)
number of electron 184.0000045 magnetization
augmentation part 4.6434146 magnetization
Broyden mixing:
rms(total) = 0.78920E-01 rms(broyden)= 0.78835E-01
rms(prec ) = 0.89007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
4.5731 2.4994 1.8341 1.6923 1.1567 1.1567 1.2618 0.5663 0.5663 0.6099
0.6099 0.7052 0.6542 0.4239 0.4239 0.4713 0.3080 0.3080 0.3280 0.3280
0.2422 0.2422 0.1888 0.1806 0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17542.40627279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.30331344
PAW double counting = 16369.12818595 -16222.68502704
entropy T*S EENTRO = -0.26510990
eigenvalues EBANDS = -2125.60619587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.82276371 eV
energy without entropy = -267.55765380 energy(sigma->0) = -267.73439374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4936741E-02 (-0.1714300E-03)
number of electron 184.0000045 magnetization
augmentation part 4.6538496 magnetization
Broyden mixing:
rms(total) = 0.28946E-01 rms(broyden)= 0.28752E-01
rms(prec ) = 0.32930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
5.1227 2.3989 1.8567 1.8567 1.1616 1.1616 1.2063 0.8393 0.8393 0.5670
0.5670 0.6193 0.5754 0.5754 0.4252 0.4252 0.4369 0.3078 0.3078 0.3265
0.3265 0.2423 0.2423 0.1888 0.1806 0.1595 0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17543.24176406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29872249
PAW double counting = 16368.40299563 -16221.95836310
entropy T*S EENTRO = -0.26650947
eigenvalues EBANDS = -2124.77112444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.82770045 eV
energy without entropy = -267.56119097 energy(sigma->0) = -267.73886396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2946534E-02 (-0.6969697E-04)
number of electron 184.0000045 magnetization
augmentation part 4.6532633 magnetization
Broyden mixing:
rms(total) = 0.24221E-01 rms(broyden)= 0.24103E-01
rms(prec ) = 0.26376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
5.5822 2.3501 2.3501 1.7046 1.1664 1.1664 1.2235 0.9565 0.9565 0.5678
0.5678 0.5909 0.5909 0.6397 0.4245 0.4245 0.5268 0.4871 0.3078 0.3078
0.3277 0.3277 0.2423 0.2423 0.1888 0.1806 0.1595 0.1059 0.1059 0.1295
0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17543.65629240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29827764
PAW double counting = 16369.04196413 -16222.59739634
entropy T*S EENTRO = -0.26597804
eigenvalues EBANDS = -2124.35956449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83064698 eV
energy without entropy = -267.56466895 energy(sigma->0) = -267.74198764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2098196E-02 (-0.4724867E-04)
number of electron 184.0000044 magnetization
augmentation part 4.6563684 magnetization
Broyden mixing:
rms(total) = 0.66738E-02 rms(broyden)= 0.64518E-02
rms(prec ) = 0.72916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
6.3682 2.7045 2.5386 1.5012 1.5012 1.1462 1.1462 0.9465 0.9465 0.8845
0.5670 0.5670 0.6751 0.6030 0.6030 0.4249 0.4249 0.4778 0.4778 0.3078
0.3078 0.3269 0.3269 0.2423 0.2423 0.1888 0.1806 0.1595 0.1059 0.1059
0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17543.91441648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29763478
PAW double counting = 16369.84463923 -16223.40029600
entropy T*S EENTRO = -0.26547933
eigenvalues EBANDS = -2124.10316987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83274518 eV
energy without entropy = -267.56726585 energy(sigma->0) = -267.74425207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2383830E-02 (-0.2857039E-04)
number of electron 184.0000044 magnetization
augmentation part 4.6571662 magnetization
Broyden mixing:
rms(total) = 0.24258E-01 rms(broyden)= 0.24202E-01
rms(prec ) = 0.26873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
6.7772 2.6510 2.6510 1.4995 1.4995 1.1461 1.1461 1.2534 1.2534 0.7332
0.7332 0.5669 0.5669 0.6043 0.6043 0.5586 0.5586 0.4250 0.4250 0.4440
0.3078 0.3078 0.3271 0.3271 0.2423 0.2423 0.1888 0.1806 0.1595 0.1059
0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.15460645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29658570
PAW double counting = 16370.92947820 -16224.48539333
entropy T*S EENTRO = -0.26444795
eigenvalues EBANDS = -2123.86508769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83512901 eV
energy without entropy = -267.57068106 energy(sigma->0) = -267.74697969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8871648E-03 (-0.2853101E-04)
number of electron 184.0000044 magnetization
augmentation part 4.6568254 magnetization
Broyden mixing:
rms(total) = 0.58740E-02 rms(broyden)= 0.57400E-02
rms(prec ) = 0.64905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
7.3484 3.0163 2.6339 2.2288 1.4419 1.4419 1.1464 1.1464 1.0687 0.7699
0.7699 0.5669 0.5669 0.6797 0.6797 0.6146 0.6146 0.5115 0.4250 0.4250
0.4409 0.3078 0.3078 0.3271 0.3271 0.2423 0.2423 0.1888 0.1806 0.1595
0.1059 0.1059 0.1295 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.24224453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29507132
PAW double counting = 16371.36939438 -16224.92553107
entropy T*S EENTRO = -0.26487427
eigenvalues EBANDS = -2123.77617451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83601617 eV
energy without entropy = -267.57114191 energy(sigma->0) = -267.74772475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1115233E-02 (-0.9241882E-05)
number of electron 184.0000044 magnetization
augmentation part 4.6569685 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12485E-01
rms(prec ) = 0.14005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
7.6389 3.6623 2.2596 2.2596 1.7458 1.1449 1.1449 1.1959 1.1959 1.1586
0.7598 0.7598 0.5669 0.5669 0.6698 0.6074 0.6074 0.5848 0.5310 0.4250
0.4250 0.4386 0.3078 0.3078 0.3271 0.3271 0.2423 0.2423 0.1059 0.1059
0.1214 0.1295 0.1888 0.1806 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.29006777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29311125
PAW double counting = 16371.58355696 -16225.13974639
entropy T*S EENTRO = -0.26465031
eigenvalues EBANDS = -2123.72767766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83713141 eV
energy without entropy = -267.57248110 energy(sigma->0) = -267.74891464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4257713E-03 (-0.1180213E-04)
number of electron 184.0000044 magnetization
augmentation part 4.6560259 magnetization
Broyden mixing:
rms(total) = 0.54421E-02 rms(broyden)= 0.53939E-02
rms(prec ) = 0.60151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
7.7862 3.8444 2.3677 2.3677 1.7946 1.3778 1.3778 1.1427 1.1427 1.2593
0.7456 0.7456 0.5669 0.5669 0.6748 0.6748 0.6112 0.6112 0.5388 0.5319
0.4250 0.4250 0.4423 0.3078 0.3078 0.3271 0.3271 0.2423 0.2423 0.1059
0.1059 0.1888 0.1806 0.1214 0.1295 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.29533266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29190445
PAW double counting = 16371.72410636 -16225.28032809
entropy T*S EENTRO = -0.26439983
eigenvalues EBANDS = -2123.72184992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83755718 eV
energy without entropy = -267.57315735 energy(sigma->0) = -267.74942390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2539871E-03 (-0.1618967E-05)
number of electron 184.0000044 magnetization
augmentation part 4.6566456 magnetization
Broyden mixing:
rms(total) = 0.28886E-02 rms(broyden)= 0.28863E-02
rms(prec ) = 0.31639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
8.1568 4.4552 2.3700 2.3700 1.8782 1.8782 1.1448 1.1448 1.2014 1.2014
0.9808 0.7614 0.7614 0.5669 0.5669 0.6811 0.6811 0.6122 0.6122 0.5665
0.5205 0.4250 0.4250 0.4417 0.3078 0.3078 0.3271 0.3271 0.2423 0.2423
0.1059 0.1059 0.1888 0.1806 0.1214 0.1295 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.26909330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.29064514
PAW double counting = 16371.52856928 -16225.08463621
entropy T*S EENTRO = -0.26458654
eigenvalues EBANDS = -2123.74705206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83781117 eV
energy without entropy = -267.57322463 energy(sigma->0) = -267.74961565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2309374E-03 (-0.2127343E-05)
number of electron 184.0000045 magnetization
augmentation part 4.6553251 magnetization
Broyden mixing:
rms(total) = 0.25695E-02 rms(broyden)= 0.25371E-02
rms(prec ) = 0.28094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
8.3832 4.9088 2.6045 2.6045 1.8031 1.4915 1.4915 1.1442 1.1442 1.3064
0.9735 0.9735 0.7372 0.7372 0.5669 0.5669 0.6794 0.6794 0.6138 0.6138
0.5644 0.5231 0.4250 0.4250 0.4416 0.3078 0.3078 0.3271 0.3271 0.2423
0.2423 0.1059 0.1059 0.1888 0.1806 0.1214 0.1295 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.26200554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28977340
PAW double counting = 16371.53062662 -16225.08671475
entropy T*S EENTRO = -0.26487490
eigenvalues EBANDS = -2123.75318945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83804210 eV
energy without entropy = -267.57316721 energy(sigma->0) = -267.74975047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9725030E-04 (-0.6520222E-06)
number of electron 184.0000045 magnetization
augmentation part 4.6562198 magnetization
Broyden mixing:
rms(total) = 0.12636E-02 rms(broyden)= 0.12589E-02
rms(prec ) = 0.14202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
8.5462 5.2365 2.6458 2.6458 1.7949 1.7949 1.3991 1.3991 1.1438 1.1438
1.1162 1.1162 0.7489 0.7489 0.5669 0.5669 0.7146 0.7146 0.6133 0.6133
0.6435 0.5862 0.5162 0.4250 0.4250 0.4418 0.3078 0.3078 0.3271 0.3271
0.2423 0.2423 0.1059 0.1059 0.1888 0.1806 0.1214 0.1295 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.24465077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28920394
PAW double counting = 16371.41998367 -16224.97604123
entropy T*S EENTRO = -0.26471931
eigenvalues EBANDS = -2123.77025815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83813935 eV
energy without entropy = -267.57342004 energy(sigma->0) = -267.74989958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6088594E-04 (-0.5898019E-06)
number of electron 184.0000044 magnetization
augmentation part 4.6560556 magnetization
Broyden mixing:
rms(total) = 0.96159E-03 rms(broyden)= 0.95575E-03
rms(prec ) = 0.10790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
8.6840 5.5868 2.7007 2.7007 2.0316 2.0316 1.4929 1.4929 1.1438 1.1438
1.1257 1.1257 0.9112 0.7480 0.7480 0.5669 0.5669 0.6132 0.6132 0.6793
0.6793 0.6044 0.6044 0.4250 0.4250 0.5150 0.4418 0.3078 0.3078 0.3271
0.3271 0.2423 0.2423 0.1059 0.1059 0.1214 0.1295 0.1888 0.1806 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.23814842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28914411
PAW double counting = 16371.38351475 -16224.93960265
entropy T*S EENTRO = -0.26480206
eigenvalues EBANDS = -2123.77664847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83820024 eV
energy without entropy = -267.57339818 energy(sigma->0) = -267.74993289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3991078E-04 (-0.4446430E-06)
number of electron 184.0000045 magnetization
augmentation part 4.6556989 magnetization
Broyden mixing:
rms(total) = 0.13127E-02 rms(broyden)= 0.13080E-02
rms(prec ) = 0.14608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
8.8608 5.9189 3.1298 2.4344 2.2593 2.2593 1.4863 1.4863 1.1443 1.1443
1.1104 1.1104 1.1391 0.7494 0.7494 0.5669 0.5669 0.7187 0.7187 0.6134
0.6134 0.5934 0.5934 0.5849 0.4250 0.4250 0.5160 0.4418 0.3078 0.3078
0.3271 0.3271 0.2423 0.2423 0.1059 0.1059 0.1214 0.1295 0.1888 0.1806
0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.23468611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28908356
PAW double counting = 16371.37802550 -16224.93415567
entropy T*S EENTRO = -0.26484527
eigenvalues EBANDS = -2123.78000467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83824015 eV
energy without entropy = -267.57339488 energy(sigma->0) = -267.74995839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.1520362E-04 (-0.1498421E-06)
number of electron 184.0000045 magnetization
augmentation part 4.6558899 magnetization
Broyden mixing:
rms(total) = 0.43154E-03 rms(broyden)= 0.42979E-03
rms(prec ) = 0.47574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
8.9400 6.2776 3.3133 2.3176 2.3176 2.0150 1.5865 1.5865 1.3930 1.1441
1.1441 1.1073 1.1073 1.0444 0.7522 0.7522 0.5669 0.5669 0.7224 0.7224
0.6134 0.6134 0.6312 0.5706 0.5706 0.4250 0.4250 0.5143 0.4418 0.3078
0.3078 0.3271 0.3271 0.2423 0.2423 0.1059 0.1059 0.1214 0.1295 0.1888
0.1806 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.23209111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28904300
PAW double counting = 16371.36782108 -16224.92394483
entropy T*S EENTRO = -0.26480165
eigenvalues EBANDS = -2123.78262437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83825535 eV
energy without entropy = -267.57345371 energy(sigma->0) = -267.74998814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1195336E-04 (-0.8232912E-07)
number of electron 184.0000044 magnetization
augmentation part 4.6560845 magnetization
Broyden mixing:
rms(total) = 0.27325E-03 rms(broyden)= 0.26844E-03
rms(prec ) = 0.29782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
9.0755 6.4931 3.7004 2.2581 2.2581 2.1655 2.1655 1.4341 1.4341 1.1441
1.1441 1.1089 1.1089 1.0828 0.7478 0.7478 0.8003 0.8003 0.5669 0.5669
0.6135 0.6135 0.6523 0.6523 0.5728 0.5728 0.4250 0.4250 0.5147 0.4418
0.3078 0.3078 0.3271 0.3271 0.2423 0.2423 0.1059 0.1059 0.1214 0.1295
0.1888 0.1806 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.22888089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28897710
PAW double counting = 16371.36051749 -16224.91662978
entropy T*S EENTRO = -0.26477709
eigenvalues EBANDS = -2123.78581664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83826731 eV
energy without entropy = -267.57349022 energy(sigma->0) = -267.75000828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.6427190E-05 (-0.4200525E-07)
number of electron 184.0000044 magnetization
augmentation part 4.6560845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 11323.46663691
-Hartree energ DENC = -17544.22841616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.28896909
PAW double counting = 16371.36602573 -16224.92213716
entropy T*S EENTRO = -0.26478410
eigenvalues EBANDS = -2123.78627364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.83827373 eV
energy without entropy = -267.57348964 energy(sigma->0) = -267.75001237
--------------------------------------------------------------------------------------------------------
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 -59.2762 2 -58.7206 3 -58.5306 4 -60.3551 5 -61.1888
6 -60.4935 7 -95.0671 8 -94.7392 9 -94.6967 10 -94.1783
11 -95.3923 12 -93.7910 13 -95.6790 14 -95.3472 15 -93.4232
16 -94.5762 17 -80.1663 18 -80.3594 19 -80.9000 20 -80.6396
21 -78.9411 22 -82.9160 23 -81.0533 24 -79.0413 25 -73.5249
26 -74.8438 27 -73.5849 28 -74.7641 29 -74.4786 30 -73.1782
31 -42.5345 32 -42.3264 33 -43.3339 34 -42.8662 35 -42.5807
36 -43.2367 37 -41.9115 38 -42.0461 39 -41.9908 40 -45.7115
41 -45.0044 42 -43.8834 43 -41.1806 44 -39.7682 45 -41.4159
46 -42.7681 47 -40.9330 48 -45.1359 49 -45.8096 50 -41.0636
51 -39.8645 52 -40.8058 53 -44.8886 54 -41.7046 55 -42.8269
56 -39.9111 57 -41.2506 58 -45.8177 59 -43.7382 60 -50.2665
61 -43.0189 62 -41.2305 63 -40.8540 64 -40.9325 65 -39.0882
66 -39.3110 67 -41.3387 68 -40.3449 69 -44.6266 70 -44.0221
71 -43.7804 72 -43.5140
E-fermi : -4.5618 XC(G=0): -1.2584 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2057 2.00000
2 -25.4121 2.00000
3 -24.6763 2.00000
4 -24.0720 2.00000
5 -24.0168 2.00000
6 -23.0914 2.00000
7 -22.5420 2.00000
8 -22.2966 2.00000
9 -22.1324 2.00000
10 -22.0195 2.00000
11 -21.2926 2.00000
12 -19.8287 2.00000
13 -19.6214 2.00000
14 -18.2963 2.00000
15 -17.6289 2.00000
16 -17.0096 2.00000
17 -16.8251 2.00000
18 -16.0648 2.00000
19 -15.8401 2.00000
20 -15.1624 2.00000
21 -14.9142 2.00000
22 -14.8604 2.00000
23 -14.3594 2.00000
24 -14.2845 2.00000
25 -14.1325 2.00000
26 -13.6487 2.00000
27 -13.5667 2.00000
28 -13.1388 2.00000
29 -13.0810 2.00000
30 -13.0065 2.00000
31 -12.8987 2.00000
32 -12.7328 2.00000
33 -12.1755 2.00000
34 -11.9742 2.00000
35 -11.8604 2.00000
36 -11.7999 2.00000
37 -11.5128 2.00000
38 -11.2692 2.00000
39 -11.1063 2.00000
40 -10.9357 2.00000
41 -10.8905 2.00000
42 -10.7266 2.00000
43 -10.6059 2.00000
44 -10.4974 2.00000
45 -10.1263 2.00000
46 -10.0914 2.00000
47 -10.0454 2.00000
48 -10.0067 2.00000
49 -9.7077 2.00000
50 -9.6075 2.00000
51 -9.2670 2.00000
52 -9.1943 2.00000
53 -9.0925 2.00000
54 -9.0637 2.00000
55 -9.0298 2.00000
56 -8.8011 2.00000
57 -8.6286 2.00000
58 -8.3641 2.00000
59 -8.2997 2.00000
60 -8.0891 2.00000
61 -7.9392 2.00000
62 -7.9056 2.00000
63 -7.8227 2.00000
64 -7.6795 2.00000
65 -7.6094 2.00000
66 -7.4345 2.00000
67 -7.3244 2.00000
68 -7.2810 2.00000
69 -7.2786 2.00000
70 -7.1845 2.00000
71 -7.0430 2.00000
72 -6.8872 2.00000
73 -6.8450 2.00000
74 -6.7598 2.00000
75 -6.6847 2.00000
76 -6.6188 2.00000
77 -6.5249 2.00000
78 -6.0816 2.00000
79 -5.8826 2.00000
80 -5.8135 2.00000
81 -5.6304 2.00000
82 -5.3794 2.00000
83 -5.1650 2.00017
84 -5.0807 2.00150
85 -4.9656 2.01501
86 -4.8397 2.06427
87 -4.7321 2.00420
88 -4.7145 1.96031
89 -4.6278 1.52632
90 -4.6102 1.39672
91 -4.5796 1.15050
92 -4.5792 1.14715
93 -4.5745 1.10744
94 -4.5649 1.02697
95 -4.4946 0.46585
96 -4.4618 0.26030
97 -4.3770 -0.03056
98 -4.3570 -0.05488
99 -4.2127 -0.03322
100 -4.1114 -0.00653
101 -4.0436 -0.00153
102 -3.8185 -0.00000
103 -3.6299 -0.00000
104 -3.4452 -0.00000
105 -3.3380 -0.00000
106 -3.1693 -0.00000
107 -2.9863 -0.00000
108 -2.6463 -0.00000
109 -2.5165 -0.00000
110 -2.3502 -0.00000
111 -2.2629 -0.00000
112 -2.0828 -0.00000
113 -1.9184 -0.00000
114 -1.7560 -0.00000
115 -1.5074 -0.00000
116 -1.2136 -0.00000
117 -1.1438 -0.00000
118 -1.1186 -0.00000
119 -1.0326 -0.00000
120 -0.8940 -0.00000
121 -0.6710 -0.00000
122 -0.6263 -0.00000
123 -0.5251 -0.00000
124 -0.4375 -0.00000
125 -0.3436 -0.00000
126 -0.2005 -0.00000
127 -0.1687 -0.00000
128 -0.1349 -0.00000
129 -0.0674 -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
10.275 13.665 0.001 0.003 -0.003 -0.004 -0.008 0.009
13.665 18.173 0.002 0.004 -0.004 -0.006 -0.011 0.012
0.001 0.002 -4.410 0.002 -0.000 8.635 -0.003 0.000
0.003 0.004 0.002 -4.406 0.001 -0.003 8.628 -0.001
-0.003 -0.004 -0.000 0.001 -4.409 0.000 -0.001 8.634
-0.004 -0.006 8.635 -0.003 0.000 -19.052 0.006 -0.000
-0.008 -0.011 -0.003 8.628 -0.001 0.006 -19.038 0.001
0.009 0.012 0.000 -0.001 8.634 -0.000 0.001 -19.050
total augmentation occupancy for first ion, spin component: 1
6.228 -2.494 0.089 0.178 -0.230 0.013 0.025 -0.035
-2.494 1.044 -0.084 -0.156 0.179 -0.008 -0.014 0.020
0.089 -0.084 1.472 0.009 0.007 0.120 -0.003 0.001
0.178 -0.156 0.009 1.490 -0.044 -0.003 0.111 -0.007
-0.230 0.179 0.007 -0.044 1.408 0.001 -0.007 0.107
0.013 -0.008 0.120 -0.003 0.001 0.010 -0.000 0.000
0.025 -0.014 -0.003 0.111 -0.007 -0.000 0.009 -0.001
-0.035 0.020 0.001 -0.007 0.107 0.000 -0.001 0.009
------------------------ 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 3898.55803 2172.80691 5252.08936 -85.96224 -68.49658 1030.47652
Hartree 5854.26081 4287.46603 7402.50721 -13.69721 -149.97245 1038.89772
E(xc) -692.32972 -693.57431 -695.03530 -0.26323 -1.41994 0.37935
Local -11742.93615 -8449.81533-14615.72930 102.78216 226.43377 -2068.34333
n-local 23.44034 31.75147 57.56174 7.89419 24.32072 -4.60130
augment -1.01664 -2.46226 -2.16148 -0.43532 0.53204 0.26267
Kinetic 2610.49244 2639.43890 2633.83985 -4.06838 17.52072 -12.21865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -36.7681384 -1.6258577 45.8348352 6.2499620 48.9182756 -15.1470143
in kB -6.5454531 -0.2894347 8.1595038 1.1126164 8.7084169 -2.6964670
external PRESSURE = 0.4415387 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.563E+02 -.277E+02 -.111E+03 -.535E+02 0.264E+02 0.109E+03 -.366E+01 0.242E+01 0.403E+01 0.703E-04 -.496E-06 -.309E-06
0.528E+02 0.157E+03 0.286E+02 -.526E+02 -.155E+03 -.293E+02 0.204E+01 -.132E+01 0.210E+01 0.754E-04 0.260E-06 -.538E-04
0.143E+03 0.102E+03 0.109E+02 -.143E+03 -.993E+02 -.105E+02 0.643E+00 -.338E+01 -.513E+00 0.153E-03 0.491E-04 -.232E-04
0.701E+02 -.826E+02 -.521E+02 -.764E+02 0.877E+02 0.543E+02 0.778E+01 -.808E+01 -.240E+01 0.298E-04 0.258E-04 0.262E-03
-.402E+02 -.788E+02 0.992E+02 0.456E+02 0.798E+02 -.103E+03 -.762E+01 -.168E+01 0.628E+01 -.725E-04 0.649E-04 -.308E-03
-.302E+00 -.202E+03 -.974E+02 0.414E+00 0.222E+03 0.122E+03 -.108E+01 0.106E+01 0.563E+00 0.858E-04 -.989E-04 0.131E-03
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0.324E+02 -.109E+03 -.233E+02 -.298E+02 0.113E+03 0.156E+02 -.101E+01 -.231E+01 0.173E+02 -.137E-03 0.301E-04 -.177E-03
0.155E+03 -.240E+02 -.613E+02 -.157E+03 0.289E+02 0.619E+02 -.677E+01 -.654E+01 0.370E+01 -.933E-04 0.400E-04 0.172E-03
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-.439E+02 -.372E+02 0.956E+02 0.428E+02 0.432E+02 -.851E+02 0.179E+02 -.371E+02 -.409E+02 0.120E-03 -.520E-04 0.176E-03
-.217E+03 -.440E+02 0.150E+02 0.217E+03 0.423E+02 -.155E+02 0.859E+01 0.870E+01 -.705E+00 -.125E-04 -.174E-03 0.132E-03
0.387E+02 0.144E+03 0.199E+03 -.422E+02 -.143E+03 -.189E+03 -.651E+01 -.231E+02 -.529E+02 -.244E-03 -.294E-03 -.551E-04
0.640E+02 0.712E+02 -.903E+02 -.683E+02 -.749E+02 0.945E+02 -.671E-02 0.465E+00 -.727E+01 -.294E-03 -.115E-03 0.293E-03
-.866E+02 -.132E+03 0.174E+03 0.117E+03 0.147E+03 -.182E+03 -.323E+02 -.163E+02 0.765E+01 0.108E-03 -.889E-05 -.130E-03
-.144E+02 0.584E+02 0.504E+02 0.229E+02 -.568E+02 -.553E+02 -.114E+02 -.278E+01 0.556E+01 -.219E-04 -.515E-04 -.157E-03
0.440E+02 -.525E+02 0.234E+03 -.165E+02 0.298E+02 -.233E+03 -.260E+02 0.208E+02 0.263E+01 0.151E-03 0.490E-05 -.129E-03
0.206E+03 -.208E+03 -.237E+02 -.192E+03 0.230E+03 0.232E+01 -.130E+02 -.221E+02 0.216E+02 0.187E-03 0.773E-05 -.533E-04
-.117E+03 0.846E+01 0.141E+03 0.116E+03 -.102E+02 -.143E+03 0.122E+01 0.276E+01 0.455E+01 -.500E-04 0.189E-03 -.107E-03
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-.240E+03 -.201E+02 -.910E+02 0.241E+03 0.134E+02 0.914E+02 -.127E+01 0.101E+02 -.384E+00 -.164E-03 0.330E-03 0.296E-03
0.490E+01 -.278E+02 -.541E+02 0.436E+00 0.298E+02 0.589E+02 -.811E+01 -.205E+01 -.678E+01 -.102E-03 0.574E-05 0.570E-04
0.140E+03 -.851E+01 -.165E+03 -.151E+03 0.995E+01 0.175E+03 0.115E+02 -.487E+01 -.145E+02 -.222E-04 0.648E-05 0.108E-03
-.539E+02 -.413E+02 -.147E+03 0.558E+02 0.417E+02 0.149E+03 -.283E+01 -.410E+00 -.358E+01 -.147E-03 0.117E-03 0.876E-04
-.284E+02 0.113E+03 -.783E+02 0.176E+02 -.103E+03 0.124E+03 0.153E+02 0.137E+02 -.253E+01 -.366E-03 -.456E-03 0.129E-03
-.662E+02 0.521E+02 -.214E+03 0.543E+02 -.547E+02 0.230E+03 0.158E+02 0.390E+00 -.150E+02 -.198E-03 0.183E-04 0.310E-03
-.818E+02 0.203E+03 0.113E+03 0.670E+02 -.209E+03 -.123E+03 0.182E+02 0.364E+01 0.963E+01 -.116E-03 -.234E-03 -.435E-04
0.409E+02 0.261E+02 -.653E+02 -.423E+02 -.280E+02 0.681E+02 0.217E+01 0.237E+01 -.347E+01 0.189E-04 0.461E-05 0.588E-05
0.119E+02 -.662E+02 -.411E+02 -.115E+02 0.688E+02 0.422E+02 0.119E+00 -.420E+01 -.139E+01 0.163E-04 -.623E-05 0.164E-05
0.370E+02 -.213E+02 0.685E+02 -.393E+02 0.218E+02 -.700E+02 0.443E+01 -.646E+00 0.319E+01 0.446E-05 0.273E-05 -.308E-04
0.208E+02 0.577E+02 -.528E+02 -.214E+02 -.605E+02 0.587E+02 0.440E+00 0.216E+01 -.520E+01 0.163E-04 0.252E-05 -.127E-04
-.386E+02 0.549E+02 0.341E+02 0.443E+02 -.572E+02 -.365E+02 -.519E+01 0.162E+01 0.200E+01 0.139E-04 -.141E-05 -.162E-04
0.481E+02 0.579E+02 0.403E+02 -.547E+02 -.609E+02 -.455E+02 0.468E+01 0.255E+01 0.378E+01 0.283E-04 0.146E-05 -.121E-04
0.660E+02 0.176E+02 0.442E+02 -.689E+02 -.171E+02 -.471E+02 0.360E+01 -.768E-01 0.354E+01 0.373E-04 0.182E-04 -.190E-04
0.499E+02 0.431E+02 -.455E+02 -.517E+02 -.451E+02 0.494E+02 0.212E+01 0.228E+01 -.418E+01 0.366E-04 0.110E-04 0.127E-04
-.377E+01 0.620E+02 0.271E+02 0.660E+01 -.650E+02 -.287E+02 -.348E+01 0.308E+01 0.180E+01 0.430E-04 0.666E-05 -.124E-04
0.533E+02 -.749E+02 0.893E+02 -.588E+02 0.827E+02 -.965E+02 0.436E+01 -.625E+01 0.594E+01 0.232E-04 0.345E-05 -.235E-04
0.103E+03 -.219E+02 -.527E+02 -.110E+03 0.218E+02 0.570E+02 0.703E+01 -.300E+00 -.423E+01 0.429E-04 0.245E-05 -.800E-05
0.916E+00 -.184E+02 0.435E+02 -.524E+00 0.168E+02 -.568E+02 -.111E+00 0.424E+00 0.456E+01 -.108E-04 0.259E-05 -.651E-04
0.257E+02 -.440E+02 -.169E+02 -.253E+02 0.439E+02 0.168E+02 0.152E+01 -.101E+01 -.809E+00 -.193E-04 0.471E-05 -.114E-04
0.120E+02 0.247E+02 -.619E+01 -.120E+02 -.246E+02 0.615E+01 -.254E-01 0.258E-01 0.386E-02 -.171E-04 0.540E-05 0.466E-05
0.106E+02 -.232E+02 0.121E+02 -.104E+02 0.253E+02 -.123E+02 0.532E-01 0.479E+00 -.422E-01 -.230E-04 0.146E-04 -.218E-04
0.511E+01 0.636E+02 -.357E+01 -.503E+01 -.611E+02 0.274E+01 0.258E+00 0.895E+00 0.114E+00 0.298E-05 -.115E-04 -.192E-04
-.994E+01 0.399E+02 -.113E+02 0.970E+01 -.399E+02 0.126E+02 -.152E+01 0.101E+01 0.167E+00 0.101E-04 -.698E-04 0.211E-04
0.676E+02 0.108E+02 -.119E+01 -.673E+02 -.985E+01 0.195E+01 0.322E+01 0.678E+00 0.214E+01 -.611E-05 0.318E-05 0.670E-05
-.339E+02 -.186E+02 -.594E+02 0.360E+02 0.215E+02 0.626E+02 -.474E+01 -.132E+01 -.252E+01 -.925E-05 -.316E-05 0.408E-04
-.385E+02 0.412E+01 0.290E+01 0.382E+02 -.397E+01 -.402E+01 -.633E-01 -.939E-01 -.899E-01 0.449E-04 0.634E-04 0.144E-03
-.108E+02 0.375E+01 -.218E+00 0.108E+02 -.375E+01 0.220E+00 0.109E-01 -.135E-01 -.755E-02 0.331E-05 0.603E-05 -.139E-04
0.895E+01 -.307E+01 -.349E+02 -.833E+01 0.434E+01 0.346E+02 0.195E-01 0.560E+00 -.571E+00 0.375E-04 0.336E-04 0.116E-03
-.951E+01 0.258E+02 0.765E+02 0.991E+01 -.263E+02 -.767E+02 -.551E+00 0.133E+01 0.282E+01 -.102E-03 0.216E-05 -.294E-05
-.409E+02 -.750E+01 0.336E+02 0.398E+02 0.672E+01 -.333E+02 -.228E+00 0.111E+00 0.221E+00 0.158E-04 0.171E-03 0.103E-03
-.134E+02 0.431E+02 0.121E+02 0.136E+02 -.447E+02 -.164E+02 -.134E+01 0.965E+00 0.263E+01 -.853E-05 -.338E-04 -.154E-04
0.205E+01 -.101E+02 0.800E+01 -.204E+01 0.101E+02 -.798E+01 -.129E-01 0.277E-02 -.587E-02 0.124E-04 -.211E-04 -.397E-05
0.891E+01 -.289E+02 0.971E+01 -.907E+01 0.267E+02 -.948E+01 0.471E-02 -.481E+00 0.752E-01 -.170E-04 -.182E-04 -.162E-04
-.223E+02 -.854E+02 0.179E+02 0.243E+02 0.943E+02 -.217E+02 -.233E+01 -.554E+01 0.283E+01 0.193E-04 -.147E-04 0.253E-04
-.195E+02 -.274E+02 -.694E+02 0.201E+02 0.274E+02 0.728E+02 -.143E+01 0.709E+00 -.467E+01 0.192E-04 -.394E-04 0.305E-04
0.507E+02 -.909E+01 -.850E+01 -.723E+02 0.764E+01 0.178E+02 0.726E+01 0.416E+01 -.127E+01 0.133E-04 -.198E-04 0.387E-04
-.516E+02 -.646E+02 0.263E+02 0.506E+02 0.620E+02 -.264E+02 -.136E+01 -.181E+01 0.260E+00 0.383E-05 0.327E-05 0.596E-04
-.417E+02 -.397E+02 -.110E+02 0.416E+02 0.372E+02 0.110E+02 -.216E+00 -.348E+00 -.918E-01 -.272E-04 -.587E-04 0.168E-04
-.453E+02 0.172E+01 0.263E+02 0.444E+02 -.192E+01 -.262E+02 -.925E+00 -.643E+00 0.126E+01 0.303E-04 -.529E-04 0.756E-05
-.588E+02 -.314E+00 -.148E+02 0.584E+02 -.332E-01 0.153E+02 -.161E+01 -.691E+00 -.727E+00 0.576E-04 0.191E-05 0.776E-04
0.461E+02 0.458E+02 0.483E+01 -.493E+02 -.478E+02 -.501E+01 0.245E+01 0.721E+00 -.996E+00 -.101E-03 -.508E-04 0.174E-04
0.699E+01 0.476E+01 0.529E+02 -.681E+01 -.461E+01 -.531E+02 0.532E+00 -.902E+00 0.170E+01 -.756E-04 -.568E-04 -.261E-04
0.407E+02 0.145E+02 -.183E+02 -.423E+02 -.135E+02 0.183E+02 0.225E+01 -.123E+01 0.147E+01 -.928E-04 -.238E-04 0.552E-04
0.160E+02 0.586E+02 -.286E+02 -.168E+02 -.607E+02 0.293E+02 0.631E+00 0.283E+01 -.987E-01 -.699E-04 -.423E-04 0.357E-04
-.536E+02 -.508E+02 -.424E+02 0.576E+02 0.576E+02 0.438E+02 -.378E+01 -.638E+01 -.126E+01 -.323E-04 0.461E-04 0.627E-04
-.586E+02 0.625E+02 -.316E+02 0.595E+02 -.632E+02 0.323E+02 -.286E+01 0.368E+01 -.223E-01 -.207E-04 -.272E-04 0.441E-04
-.775E+02 0.167E+02 0.584E+02 0.830E+02 -.155E+02 -.632E+02 -.573E+01 -.923E+00 0.416E+01 -.115E-04 -.452E-04 -.831E-05
-.447E+02 0.752E+02 -.380E+02 0.462E+02 -.786E+02 0.414E+02 -.238E+01 0.391E+01 -.418E+01 -.157E-04 -.224E-04 0.373E-05
-----------------------------------------------------------------------------------------------
0.459E+01 0.738E+01 0.668E+02 -.306E-12 -.185E-12 0.711E-13 -.458E+01 -.741E+01 -.668E+02 -.177E-02 -.181E-03 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80519 10.59915 4.35010 -0.807295 1.179927 1.533494
7.23134 8.06848 3.47057 2.229404 0.842015 1.466765
3.28785 9.19074 2.82762 0.752815 -0.547856 -0.166333
16.64235 13.30782 7.95604 1.428320 -2.906122 -0.173724
12.96193 11.87211 4.13792 -2.259772 -0.696861 2.313056
18.32514 15.65424 8.02674 -0.964660 21.073949 24.648072
7.54499 9.85439 3.76885 0.340942 1.707536 -1.925629
4.35620 10.76417 3.09211 -1.907968 0.480780 -1.964502
11.07062 11.44619 5.15956 1.619417 1.076281 9.649950
15.37767 10.54866 7.31721 -8.488100 -1.633358 4.278086
10.76970 8.83592 7.10915 3.721568 0.099995 -0.020933
16.82073 11.35537 6.30583 5.295193 7.417767 -4.758583
18.53139 14.70565 7.12306 16.774821 -31.120068 -30.486406
19.31002 8.02788 7.09993 8.738315 7.082708 -1.244042
18.07648 6.35227 6.16868 -10.035765 -22.520873 -42.619979
17.55008 7.53490 8.97503 -4.238865 -3.302427 -3.094544
7.80581 10.87787 2.42913 -1.880717 -0.907320 -0.436588
9.71748 9.55266 4.47371 -2.971862 -1.175663 0.684185
5.00114 11.12014 1.52260 1.468791 -1.934895 2.880063
3.20773 12.04261 3.23843 1.404290 -0.416776 0.196949
20.16701 10.88879 3.24267 0.513487 1.030925 1.951011
16.93817 9.82280 7.08950 2.596050 -4.007014 -2.216802
19.55426 13.75987 5.64620 2.339436 5.560249 -0.311398
20.87690 13.20380 7.97363 -0.335131 3.367698 0.036454
12.76650 10.66323 6.62013 -2.769325 -0.054128 -1.977662
9.53113 9.65805 8.14263 0.242689 -3.435003 -3.565360
18.40608 12.14212 10.71060 -0.871425 -0.013431 -1.197482
18.17341 6.94364 7.23819 4.519937 22.914375 42.894098
18.45979 7.87589 10.27149 3.861498 -2.254258 1.285991
19.01983 5.14423 5.60575 3.362726 -2.929098 0.302235
5.27495 10.01776 5.18704 0.748173 0.501104 -0.654219
5.77420 11.71896 4.71605 0.524223 -1.680020 -0.379524
6.90294 10.97663 1.84006 2.199070 -0.108821 1.734003
7.14623 7.66910 4.46921 -0.153583 -0.640163 0.673563
8.19646 7.76114 3.10036 0.595111 -0.632421 -0.369455
6.47917 7.69025 2.87272 -1.933852 -0.399596 -1.462038
2.48461 9.23128 2.03363 0.760995 0.389015 0.655927
2.84642 8.71327 3.73319 0.281180 0.291017 -0.299043
4.08201 8.49500 2.43380 -0.652629 0.009011 0.213585
4.56657 11.72519 0.96608 -1.213396 1.553768 -1.218817
2.38319 12.04582 3.75502 0.359757 -0.358632 0.026347
11.12739 11.33330 3.93390 0.281402 -1.106533 -8.753654
9.73208 12.31583 5.83365 1.880696 -1.131106 -0.983085
13.69858 5.14518 8.00988 -0.042109 0.123378 -0.037203
14.87215 14.18276 5.34664 0.193019 2.650917 -0.226030
9.82913 8.09118 5.08899 0.333350 3.384410 -0.718087
12.16450 7.76309 7.22035 -1.751810 1.016994 1.425215
8.53950 9.49626 7.47026 3.503294 1.665807 2.899765
10.49718 9.91585 8.58149 -2.668385 1.541915 0.610070
20.71294 10.78886 5.72267 -0.365035 0.052478 -1.215293
25.07543 8.06175 13.76978 0.007775 -0.009469 -0.005640
16.88597 12.00598 9.10970 0.639825 1.835334 -0.790357
17.13239 9.43603 5.93678 -0.151954 0.742689 2.618874
20.56410 12.93496 4.45031 -1.307674 -0.667959 0.539005
11.00388 8.30732 5.78677 -1.154355 -0.654875 -1.739457
11.97036 12.58292 14.55473 -0.006816 -0.001014 0.011671
14.98223 16.03216 5.13736 -0.152574 -2.730982 0.299748
18.64351 16.49322 7.53740 -0.319258 3.395474 -1.040597
18.63152 15.51654 9.12187 -0.798310 0.760839 -1.199187
17.63767 14.93621 7.79097 -14.267364 2.708595 8.040179
20.27390 14.90764 5.57142 -2.345511 -4.421810 0.163925
21.20569 15.18477 7.97519 -0.334007 -2.907733 -0.034665
20.23454 8.66065 5.64488 -1.881914 -0.844954 1.383343
20.75031 8.52171 7.96610 -2.031189 -1.037030 -0.204180
16.71263 5.85205 6.60784 -0.763027 -1.235092 -1.177304
17.68868 7.26263 4.75617 0.709837 -0.751493 1.574515
16.37103 8.24820 8.29016 0.652910 -0.272156 1.507690
17.24097 6.03245 9.11197 -0.182979 0.772048 0.561455
18.98061 8.73110 10.42305 0.273711 0.430351 0.185602
19.18479 6.96462 10.24060 -1.982062 2.972876 0.743129
19.83924 5.29066 5.01637 -0.270054 0.251239 -0.580064
19.42379 4.49213 6.33964 -0.893297 0.563547 -0.740150
-----------------------------------------------------------------------------------
total drift: 0.006833 -0.030297 0.008449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -267.8382737348 eV
energy without entropy= -267.5734896363 energy(sigma->0) = -267.75001237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.385 0.012 2.067
2 0.683 1.558 0.020 2.261
3 0.667 1.459 0.016 2.141
4 0.839 0.870 0.002 1.711
5 0.881 0.806 0.002 1.689
6 0.751 1.814 0.033 2.598
7 0.685 0.808 0.198 1.691
8 0.664 0.863 0.260 1.787
9 0.731 0.825 0.111 1.667
10 0.887 0.756 0.127 1.770
11 0.708 0.831 0.117 1.657
12 0.849 0.826 0.136 1.811
13 0.863 1.129 0.409 2.401
14 0.746 0.877 0.184 1.807
15 0.788 1.393 0.673 2.854
16 0.701 0.966 0.225 1.892
17 1.252 2.865 0.008 4.125
18 1.304 2.624 0.002 3.930
19 1.237 2.961 0.010 4.208
20 1.240 2.928 0.009 4.176
21 1.326 2.513 0.000 3.839
22 1.291 2.849 0.013 4.153
23 1.323 2.604 0.004 3.930
24 1.324 2.522 0.000 3.847
25 1.116 1.630 0.001 2.746
26 0.959 2.072 0.009 3.040
27 1.131 1.588 0.000 2.719
28 1.096 2.480 0.021 3.598
29 0.990 2.174 0.014 3.178
30 0.984 2.228 0.015 3.226
31 0.152 0.002 0.000 0.154
32 0.145 0.002 0.000 0.147
33 0.122 0.004 0.000 0.126
34 0.166 0.002 0.000 0.169
35 0.165 0.002 0.000 0.168
36 0.174 0.003 0.000 0.177
37 0.154 0.002 0.000 0.156
38 0.159 0.002 0.000 0.161
39 0.158 0.002 0.000 0.160
40 0.166 0.007 0.001 0.173
41 0.152 0.006 0.000 0.158
42 0.179 0.002 0.000 0.180
43 0.123 0.000 0.000 0.123
44 0.103 0.000 0.000 0.103
45 0.090 0.000 0.000 0.090
46 0.091 0.001 0.000 0.092
47 0.118 0.000 0.000 0.118
48 0.106 0.002 0.000 0.108
49 0.128 0.004 0.000 0.132
50 0.089 0.000 0.000 0.089
51 0.103 0.000 0.000 0.103
52 0.096 0.000 0.000 0.097
53 0.101 0.002 0.000 0.103
54 0.080 0.000 0.000 0.080
55 0.147 0.001 0.000 0.148
56 0.102 0.000 0.000 0.102
57 0.093 0.000 0.000 0.094
58 0.165 0.003 0.000 0.169
59 0.139 0.002 0.000 0.141
60 0.209 0.007 0.000 0.216
61 0.098 0.001 0.000 0.099
62 0.094 0.000 0.000 0.094
63 0.112 0.000 0.000 0.113
64 0.122 0.000 0.000 0.123
65 0.153 0.001 0.000 0.154
66 0.132 0.000 0.000 0.132
67 0.141 0.001 0.000 0.142
68 0.147 0.001 0.000 0.147
69 0.158 0.004 0.000 0.163
70 0.129 0.002 0.000 0.131
71 0.159 0.004 0.000 0.164
72 0.151 0.003 0.000 0.155
--------------------------------------------------
tot 34.26 51.28 2.64 88.17
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 779.198
User time (sec): 679.354
System time (sec): 99.844
Elapsed time (sec): 780.238
Maximum memory used (kb): 1342464.
Average memory used (kb): N/A
Minor page faults: 459879
Major page faults: 0
Voluntary context switches: 16165