iterations/neb0_image06_iter49_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:23:01
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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.555 0.582 0.503- 57 1.07 56 1.09 55 1.12 12 1.85
6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.66 25 1.75
10 0.447 0.472 0.351- 45 1.49 44 1.49 25 1.75 27 1.77
11 0.376 0.421 0.487- 47 1.49 46 1.50 26 1.74 25 1.75
12 0.609 0.577 0.442- 21 1.64 22 1.65 5 1.85 4 1.87
13 0.642 0.727 0.438- 23 1.67 24 1.68 4 1.86 6 1.89
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.75
15 0.569 0.322 0.362- 66 1.49 65 1.50 30 1.73 28 1.73
16 0.565 0.367 0.559- 68 1.50 67 1.50 29 1.72 28 1.79
17 0.283 0.521 0.187- 33 0.98 7 1.66
18 0.309 0.511 0.358- 7 1.65 9 1.66
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.596 0.276- 41 0.97 8 1.66
21 0.599 0.586 0.335- 54 0.97 12 1.64
22 0.627 0.501 0.460- 14 1.64 12 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.67
24 0.689 0.770 0.454- 62 0.96 13 1.68
25 0.395 0.474 0.402- 10 1.75 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.74
27 0.460 0.558 0.342- 50 0.97 51 1.06 10 1.77
28 0.589 0.371 0.450- 15 1.73 14 1.75 16 1.79
29 0.600 0.386 0.644- 70 0.99 69 0.99 16 1.72
30 0.604 0.259 0.324- 71 1.02 72 1.03 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.11
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.425- 9 1.50
44 0.475 0.429 0.410- 10 1.49
45 0.450 0.445 0.259- 10 1.49
46 0.344 0.371 0.449- 11 1.50
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.489 0.565 0.317- 27 0.97
51 0.456 0.582 0.405- 27 1.06
52 0.642 0.641 0.556- 4 1.10
53 0.684 0.625 0.474- 4 1.11
54 0.612 0.624 0.306- 21 0.97
55 0.558 0.580 0.577- 5 1.12
56 0.540 0.536 0.477- 5 1.09
57 0.537 0.626 0.484- 5 1.07
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.468- 6 1.10
61 0.645 0.752 0.289- 23 0.97
62 0.689 0.804 0.500- 24 0.96
63 0.646 0.417 0.335- 14 1.51
64 0.674 0.402 0.487- 14 1.48
65 0.528 0.289 0.395- 15 1.50
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.298 0.569- 16 1.50
69 0.606 0.434 0.659- 29 0.99
70 0.626 0.357 0.657- 29 0.99
71 0.629 0.270 0.280- 30 1.02
72 0.614 0.220 0.365- 30 1.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.216618310 0.526565020 0.328115660
0.268812190 0.395994980 0.280527030
0.138583450 0.455315920 0.229659210
0.649053180 0.640814230 0.484264710
0.555257660 0.582168190 0.503021700
0.593596940 0.776054320 0.483184990
0.270461040 0.489390120 0.286525050
0.170000960 0.535056580 0.247555500
0.361373060 0.539127060 0.362313320
0.446897810 0.472395750 0.351430830
0.376038670 0.421077280 0.487487840
0.608627230 0.577179860 0.441670730
0.642177980 0.726682610 0.438207170
0.635037830 0.422457650 0.433173490
0.569407230 0.321818590 0.362485430
0.564528080 0.367102750 0.558573090
0.282991370 0.520800150 0.187495520
0.309408420 0.511496600 0.358058280
0.194546680 0.561810100 0.153989490
0.134571540 0.595506970 0.275669240
0.598897100 0.585589640 0.335009710
0.627180700 0.500789260 0.460272420
0.638008530 0.715021090 0.328095770
0.689259870 0.770372010 0.453697110
0.394537970 0.473935470 0.402105850
0.346969400 0.459130050 0.573739960
0.459661200 0.558392050 0.341758790
0.588808740 0.370516200 0.449737870
0.600313030 0.386239850 0.644292550
0.603875270 0.258830460 0.324054440
0.205240750 0.498104040 0.386957410
0.224836890 0.577370670 0.352060230
0.257832330 0.542732910 0.157723020
0.263542190 0.372931620 0.346232740
0.300502990 0.376971800 0.253677260
0.242030080 0.379362060 0.235604260
0.112009910 0.461724720 0.179830660
0.122946440 0.437988660 0.291927580
0.160625180 0.415037220 0.206245360
0.175800810 0.584308960 0.110360350
0.106103130 0.582517100 0.301691460
0.377572370 0.558762970 0.272717920
0.361280620 0.597612920 0.424565670
0.475213530 0.429307190 0.409924120
0.450187280 0.445429040 0.258917000
0.344276860 0.370768400 0.448743110
0.415925220 0.387509890 0.526722960
0.315572060 0.476096260 0.562229900
0.362853480 0.490349650 0.617189200
0.489182540 0.564566220 0.316897660
0.455700230 0.581756630 0.404766130
0.641720270 0.641492810 0.556374640
0.683978990 0.625158220 0.473653920
0.612175090 0.624452700 0.306172870
0.557539510 0.580407470 0.577343160
0.540103570 0.536497150 0.477212100
0.536710220 0.625759360 0.483657490
0.592753230 0.826745820 0.453952720
0.595749850 0.781948190 0.556199420
0.561250340 0.752397660 0.468486930
0.644851090 0.752408680 0.289488430
0.689048930 0.803782690 0.500062300
0.645734650 0.417351800 0.335363830
0.674023470 0.401618890 0.487424200
0.527537240 0.289283090 0.395258770
0.561249850 0.364463850 0.282668030
0.527079250 0.416314290 0.565609920
0.547048710 0.297506470 0.568846040
0.605637600 0.433904590 0.659225850
0.626358760 0.357378120 0.657399140
0.628769690 0.269578850 0.279621930
0.613621250 0.220012590 0.364629440
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)
0.21661831 0.52656502 0.32811566
0.26881219 0.39599498 0.28052703
0.13858345 0.45531592 0.22965921
0.64905318 0.64081423 0.48426471
0.55525766 0.58216819 0.50302170
0.59359694 0.77605432 0.48318499
0.27046104 0.48939012 0.28652505
0.17000096 0.53505658 0.24755550
0.36137306 0.53912706 0.36231332
0.44689781 0.47239575 0.35143083
0.37603867 0.42107728 0.48748784
0.60862723 0.57717986 0.44167073
0.64217798 0.72668261 0.43820717
0.63503783 0.42245765 0.43317349
0.56940723 0.32181859 0.36248543
0.56452808 0.36710275 0.55857309
0.28299137 0.52080015 0.18749552
0.30940842 0.51149660 0.35805828
0.19454668 0.56181010 0.15398949
0.13457154 0.59550697 0.27566924
0.59889710 0.58558964 0.33500971
0.62718070 0.50078926 0.46027242
0.63800853 0.71502109 0.32809577
0.68925987 0.77037201 0.45369711
0.39453797 0.47393547 0.40210585
0.34696940 0.45913005 0.57373996
0.45966120 0.55839205 0.34175879
0.58880874 0.37051620 0.44973787
0.60031303 0.38623985 0.64429255
0.60387527 0.25883046 0.32405444
0.20524075 0.49810404 0.38695741
0.22483689 0.57737067 0.35206023
0.25783233 0.54273291 0.15772302
0.26354219 0.37293162 0.34623274
0.30050299 0.37697180 0.25367726
0.24203008 0.37936206 0.23560426
0.11200991 0.46172472 0.17983066
0.12294644 0.43798866 0.29192758
0.16062518 0.41503722 0.20624536
0.17580081 0.58430896 0.11036035
0.10610313 0.58251710 0.30169146
0.37757237 0.55876297 0.27271792
0.36128062 0.59761292 0.42456567
0.47521353 0.42930719 0.40992412
0.45018728 0.44542904 0.25891700
0.34427686 0.37076840 0.44874311
0.41592522 0.38750989 0.52672296
0.31557206 0.47609626 0.56222990
0.36285348 0.49034965 0.61718920
0.48918254 0.56456622 0.31689766
0.45570023 0.58175663 0.40476613
0.64172027 0.64149281 0.55637464
0.68397899 0.62515822 0.47365392
0.61217509 0.62445270 0.30617287
0.55753951 0.58040747 0.57734316
0.54010357 0.53649715 0.47721210
0.53671022 0.62575936 0.48365749
0.59275323 0.82674582 0.45395272
0.59574985 0.78194819 0.55619942
0.56125034 0.75239766 0.46848693
0.64485109 0.75240868 0.28948843
0.68904893 0.80378269 0.50006230
0.64573465 0.41735180 0.33536383
0.67402347 0.40161889 0.48742420
0.52753724 0.28928309 0.39525877
0.56124985 0.36446385 0.28266803
0.52707925 0.41631429 0.56560992
0.54704871 0.29750647 0.56884604
0.60563760 0.43390459 0.65922585
0.62635876 0.35737812 0.65739914
0.62876969 0.26957885 0.27962193
0.61362125 0.22001259 0.36462944
position of ions in cartesian coordinates (Angst):
6.49854930 10.53130040 4.92173490
8.06436570 7.91989960 4.20790545
4.15750350 9.10631840 3.44488815
19.47159540 12.81628460 7.26397065
16.65772980 11.64336380 7.54532550
17.80790820 15.52108640 7.24777485
8.11383120 9.78780240 4.29787575
5.10002880 10.70113160 3.71333250
10.84119180 10.78254120 5.43469980
13.40693430 9.44791500 5.27146245
11.28116010 8.42154560 7.31231760
18.25881690 11.54359720 6.62506095
19.26533940 14.53365220 6.57310755
19.05113490 8.44915300 6.49760235
17.08221690 6.43637180 5.43728145
16.93584240 7.34205500 8.37859635
8.48974110 10.41600300 2.81243280
9.28225260 10.22993200 5.37087420
5.83640040 11.23620200 2.30984235
4.03714620 11.91013940 4.13503860
17.96691300 11.71179280 5.02514565
18.81542100 10.01578520 6.90408630
19.14025590 14.30042180 4.92143655
20.67779610 15.40744020 6.80545665
11.83613910 9.47870940 6.03158775
10.40908200 9.18260100 8.60609940
13.78983600 11.16784100 5.12638185
17.66426220 7.41032400 6.74606805
18.00939090 7.72479700 9.66438825
18.11625810 5.17660920 4.86081660
6.15722250 9.96208080 5.80436115
6.74510670 11.54741340 5.28090345
7.73496990 10.85465820 2.36584530
7.90626570 7.45863240 5.19349110
9.01508970 7.53943600 3.80515890
7.26090240 7.58724120 3.53406390
3.36029730 9.23449440 2.69745990
3.68839320 8.75977320 4.37891370
4.81875540 8.30074440 3.09368040
5.27402430 11.68617920 1.65540525
3.18309390 11.65034200 4.52537190
11.32717110 11.17525940 4.09076880
10.83841860 11.95225840 6.36848505
14.25640590 8.58614380 6.14886180
13.50561840 8.90858080 3.88375500
10.32830580 7.41536800 6.73114665
12.47775660 7.75019780 7.90084440
9.46716180 9.52192520 8.43344850
10.88560440 9.80699300 9.25783800
14.67547620 11.29132440 4.75346490
13.67100690 11.63513260 6.07149195
19.25160810 12.82985620 8.34561960
20.51936970 12.50316440 7.10480880
18.36525270 12.48905400 4.59259305
16.72618530 11.60814940 8.66014740
16.20310710 10.72994300 7.15818150
16.10130660 12.51518720 7.25486235
17.78259690 16.53491640 6.80929080
17.87249550 15.63896380 8.34299130
16.83751020 15.04795320 7.02730395
19.34553270 15.04817360 4.34232645
20.67146790 16.07565380 7.50093450
19.37203950 8.34703600 5.03045745
20.22070410 8.03237780 7.31136300
15.82611720 5.78566180 5.92888155
16.83749550 7.28927700 4.24002045
15.81237750 8.32628580 8.48414880
16.41146130 5.95012940 8.53269060
18.16912800 8.67809180 9.88838775
18.79076280 7.14756240 9.86098710
18.86309070 5.39157700 4.19432895
18.40863750 4.40025180 5.46944160
--------------------------------------------------------------------------------------------------------
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 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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 2402
Maximum index for augmentation-charges 1426 (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) : 0.1449104E+04 (-0.4423438E+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 = 14798.26077486
-Hartree energ DENC = -20313.65601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08175271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03582922
eigenvalues EBANDS = -1105.46806575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.10422903 eV
energy without entropy = 1449.06839981 energy(sigma->0) = 1449.09228595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218673E+04 (-0.1142180E+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 = 14798.26077486
-Hartree energ DENC = -20313.65601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08175271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05819216
eigenvalues EBANDS = -2324.16328665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.43137106 eV
energy without entropy = 230.37317890 energy(sigma->0) = 230.41197368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5982836E+03 (-0.5949252E+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 = 14798.26077486
-Hartree energ DENC = -20313.65601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08175271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01806192
eigenvalues EBANDS = -2922.40675828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.85223080 eV
energy without entropy = -367.87029273 energy(sigma->0) = -367.85825144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6528461E+02 (-0.6505443E+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 = 14798.26077486
-Hartree energ DENC = -20313.65601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08175271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03201385
eigenvalues EBANDS = -2987.70531700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13683759 eV
energy without entropy = -433.16885144 energy(sigma->0) = -433.14750887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1426501E+01 (-0.1423500E+01)
number of electron 184.0000064 magnetization
augmentation part 8.2990437 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42690E+01
rms(prec ) = 0.44319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -20313.65601420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08175271
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03259566
eigenvalues EBANDS = -2989.13239939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56333817 eV
energy without entropy = -434.59593384 energy(sigma->0) = -434.57420339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604510E+02 (-0.1505885E+02)
number of electron 184.0000054 magnetization
augmentation part 6.3869725 magnetization
Broyden mixing:
rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -20742.67610042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.42415123
PAW double counting = 10126.68067466 -9981.20427538
entropy T*S EENTRO = 0.02342821
eigenvalues EBANDS = -2534.26859690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51823813 eV
energy without entropy = -388.54166635 energy(sigma->0) = -388.52604754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460709E+01 (-0.1258352E+01)
number of electron 184.0000054 magnetization
augmentation part 6.1008029 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -20883.94669234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55056068
PAW double counting = 15016.12402498 -14871.35601352
entropy T*S EENTRO = 0.02794212
eigenvalues EBANDS = -2396.95983107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.05752869 eV
energy without entropy = -385.08547081 energy(sigma->0) = -385.06684273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442086E+01 (-0.2298408E+00)
number of electron 184.0000055 magnetization
augmentation part 6.1926478 magnetization
Broyden mixing:
rms(total) = 0.42577E+00 rms(broyden)= 0.42573E+00
rms(prec ) = 0.44443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.2915 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -20958.09095009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56512166
PAW double counting = 17251.18296106 -17106.63462387
entropy T*S EENTRO = 0.01220767
eigenvalues EBANDS = -2325.15263922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61544234 eV
energy without entropy = -383.62765001 energy(sigma->0) = -383.61951156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5760083E+00 (-0.6071136E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1652452 magnetization
Broyden mixing:
rms(total) = 0.98243E-01 rms(broyden)= 0.98167E-01
rms(prec ) = 0.11956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.2691 1.0446 1.0446 1.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21042.76074969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77916659
PAW double counting = 18945.61451694 -18801.37122678
entropy T*S EENTRO = 0.02720492
eigenvalues EBANDS = -2243.83082652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03943409 eV
energy without entropy = -383.06663901 energy(sigma->0) = -383.04850240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5183405E-01 (-0.3328430E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1541450 magnetization
Broyden mixing:
rms(total) = 0.10269E+00 rms(broyden)= 0.10252E+00
rms(prec ) = 0.11804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.2917 1.2300 0.9642 0.9642 0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21066.09057931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31717235
PAW double counting = 18982.51370323 -18838.21852272
entropy T*S EENTRO = 0.03308429
eigenvalues EBANDS = -2221.04493832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98760003 eV
energy without entropy = -383.02068432 energy(sigma->0) = -382.99862813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2173400E-01 (-0.1398635E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1522643 magnetization
Broyden mixing:
rms(total) = 0.65997E-01 rms(broyden)= 0.65810E-01
rms(prec ) = 0.83506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2146 1.5842 1.1014 1.1014 0.8109 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21070.85165128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41388889
PAW double counting = 18998.43468058 -18854.12532999
entropy T*S EENTRO = 0.03493369
eigenvalues EBANDS = -2216.37486838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96586603 eV
energy without entropy = -383.00079972 energy(sigma->0) = -382.97751059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2682140E-01 (-0.9665207E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1549068 magnetization
Broyden mixing:
rms(total) = 0.50870E-01 rms(broyden)= 0.50734E-01
rms(prec ) = 0.65009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.3665 2.3665 1.0608 1.0608 0.9867 0.9867 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21087.94266316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67928729
PAW double counting = 18993.23268080 -18848.86230701
entropy T*S EENTRO = 0.04135050
eigenvalues EBANDS = -2199.58987352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93904463 eV
energy without entropy = -382.98039513 energy(sigma->0) = -382.95282813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1704603E-01 (-0.3181525E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1526473 magnetization
Broyden mixing:
rms(total) = 0.48700E-01 rms(broyden)= 0.48632E-01
rms(prec ) = 0.57213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.4538 2.4538 1.0841 1.0841 0.9012 0.9012 0.3668 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21110.57696339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05761734
PAW double counting = 18990.04675233 -18845.62730112
entropy T*S EENTRO = 0.04055753
eigenvalues EBANDS = -2177.36514174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92199860 eV
energy without entropy = -382.96255613 energy(sigma->0) = -382.93551777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2394060E-02 (-0.7314484E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1506137 magnetization
Broyden mixing:
rms(total) = 0.24570E-01 rms(broyden)= 0.24520E-01
rms(prec ) = 0.34190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.6624 2.6624 1.1086 1.1086 0.8833 0.8822 0.8822 0.4163 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21114.27149650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10514561
PAW double counting = 18985.15883975 -18840.73246930
entropy T*S EENTRO = 0.03996025
eigenvalues EBANDS = -2173.72206480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91960454 eV
energy without entropy = -382.95956479 energy(sigma->0) = -382.93292462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1934272E-02 (-0.4623493E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1499351 magnetization
Broyden mixing:
rms(total) = 0.17669E-01 rms(broyden)= 0.17666E-01
rms(prec ) = 0.25391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
3.1591 2.5655 1.2219 1.2219 1.0254 1.0254 0.8794 0.8794 0.3762 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21124.72776911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22907902
PAW double counting = 18970.00277098 -18825.56026515
entropy T*S EENTRO = 0.03966893
eigenvalues EBANDS = -2163.40750393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92153881 eV
energy without entropy = -382.96120774 energy(sigma->0) = -382.93476179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9591526E-02 (-0.7280415E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1465143 magnetization
Broyden mixing:
rms(total) = 0.13106E-01 rms(broyden)= 0.13090E-01
rms(prec ) = 0.17900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
3.6098 2.5002 1.4175 1.4175 0.9750 0.9750 1.0148 0.8861 0.8861 0.3667
0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21136.04268095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33926396
PAW double counting = 18949.72058457 -18805.27337936
entropy T*S EENTRO = 0.03874033
eigenvalues EBANDS = -2152.21613934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93113034 eV
energy without entropy = -382.96987067 energy(sigma->0) = -382.94404378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1019731E-01 (-0.3998742E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1472713 magnetization
Broyden mixing:
rms(total) = 0.12864E-01 rms(broyden)= 0.12843E-01
rms(prec ) = 0.15661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
4.0080 2.4469 2.0290 1.0988 1.0988 1.1423 1.1423 0.8647 0.8462 0.8462
0.3759 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21143.73319535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38490281
PAW double counting = 18936.51524628 -18792.06403636
entropy T*S EENTRO = 0.03847721
eigenvalues EBANDS = -2144.58520269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94132764 eV
energy without entropy = -382.97980485 energy(sigma->0) = -382.95415338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8341957E-02 (-0.2159551E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1472274 magnetization
Broyden mixing:
rms(total) = 0.71532E-02 rms(broyden)= 0.71347E-02
rms(prec ) = 0.89650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
5.1498 2.5471 2.2356 1.1320 1.1320 1.1029 1.0634 1.0634 0.8975 0.8975
0.7979 0.3606 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21148.58276982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41178123
PAW double counting = 18935.90264242 -18791.45200098
entropy T*S EENTRO = 0.03883149
eigenvalues EBANDS = -2139.77063439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94966960 eV
energy without entropy = -382.98850109 energy(sigma->0) = -382.96261343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5360416E-02 (-0.5179455E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1471495 magnetization
Broyden mixing:
rms(total) = 0.49267E-02 rms(broyden)= 0.49253E-02
rms(prec ) = 0.61725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
5.4919 2.5107 2.5107 1.1527 1.1527 1.1845 1.1845 0.8942 0.8942 0.9069
0.9386 0.9386 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21151.87542538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42286781
PAW double counting = 18931.88592812 -18787.43187965
entropy T*S EENTRO = 0.03864968
eigenvalues EBANDS = -2136.49765105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95503002 eV
energy without entropy = -382.99367969 energy(sigma->0) = -382.96791324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6394802E-02 (-0.4402790E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1468721 magnetization
Broyden mixing:
rms(total) = 0.28400E-02 rms(broyden)= 0.28350E-02
rms(prec ) = 0.37615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
6.4486 2.8690 2.4653 1.4784 1.4784 1.0693 1.0693 1.1810 1.0090 1.0090
0.8205 0.8205 0.7616 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21153.36002673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42495813
PAW double counting = 18937.87112318 -18793.41769565
entropy T*S EENTRO = 0.03875111
eigenvalues EBANDS = -2135.02101531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96142482 eV
energy without entropy = -383.00017592 energy(sigma->0) = -382.97434185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5982551E-02 (-0.2811427E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1468635 magnetization
Broyden mixing:
rms(total) = 0.14631E-02 rms(broyden)= 0.14624E-02
rms(prec ) = 0.20772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
7.1669 3.3994 2.2691 2.2691 1.1168 1.1168 1.2072 1.2072 1.0494 1.0494
0.8493 0.8493 0.8006 0.8006 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21154.49910834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41724845
PAW double counting = 18942.06167130 -18797.60754236
entropy T*S EENTRO = 0.03874268
eigenvalues EBANDS = -2133.88089956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96740737 eV
energy without entropy = -383.00615005 energy(sigma->0) = -382.98032160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3366473E-02 (-0.1875097E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1469349 magnetization
Broyden mixing:
rms(total) = 0.15385E-02 rms(broyden)= 0.15371E-02
rms(prec ) = 0.18440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
7.4404 3.7748 2.3086 2.3086 1.3517 1.3517 1.0620 1.0620 1.0516 1.0516
0.9938 0.9938 0.8393 0.8393 0.7530 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21154.91697384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41085454
PAW double counting = 18944.09247932 -18799.63768843
entropy T*S EENTRO = 0.03877936
eigenvalues EBANDS = -2133.46070524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97077384 eV
energy without entropy = -383.00955320 energy(sigma->0) = -382.98370030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1683437E-02 (-0.7261776E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1468366 magnetization
Broyden mixing:
rms(total) = 0.80365E-03 rms(broyden)= 0.80281E-03
rms(prec ) = 0.10060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
7.7187 4.0413 2.4364 2.4364 1.5086 1.5086 1.0876 1.0876 1.0564 1.0564
1.0708 1.0708 0.8427 0.8427 0.8508 0.7901 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.04459588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40841823
PAW double counting = 18944.33278954 -18799.87824265
entropy T*S EENTRO = 0.03874639
eigenvalues EBANDS = -2133.33205337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97245728 eV
energy without entropy = -383.01120367 energy(sigma->0) = -382.98537274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8656289E-03 (-0.4114532E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1467518 magnetization
Broyden mixing:
rms(total) = 0.75325E-03 rms(broyden)= 0.75267E-03
rms(prec ) = 0.86900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
7.9048 4.6937 2.5846 2.5846 1.5044 1.5044 1.0645 1.0645 1.1850 1.1850
1.2212 1.0115 1.0115 0.8455 0.8455 0.8354 0.7648 0.3604 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.12857962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40753428
PAW double counting = 18943.53658246 -18799.08201745
entropy T*S EENTRO = 0.03873376
eigenvalues EBANDS = -2133.24805679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97332291 eV
energy without entropy = -383.01205667 energy(sigma->0) = -382.98623416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4434477E-03 (-0.1324332E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1467291 magnetization
Broyden mixing:
rms(total) = 0.40183E-03 rms(broyden)= 0.40129E-03
rms(prec ) = 0.48511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.4364 5.0770 2.7202 2.6478 1.5853 1.5853 1.0839 1.0839 1.3672 1.3672
1.1582 1.1582 0.3604 0.3767 0.8519 0.8519 0.9617 0.8726 0.8726 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.15982263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40680306
PAW double counting = 18943.49887134 -18799.04436825
entropy T*S EENTRO = 0.03872866
eigenvalues EBANDS = -2133.21645900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97376636 eV
energy without entropy = -383.01249502 energy(sigma->0) = -382.98667591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2312481E-03 (-0.1181830E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1467927 magnetization
Broyden mixing:
rms(total) = 0.28919E-03 rms(broyden)= 0.28869E-03
rms(prec ) = 0.33831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
8.4680 5.4045 2.8887 2.5513 1.5610 1.5610 1.3852 1.3852 1.0820 1.0820
1.1587 1.1587 0.3604 0.3767 1.0600 0.9837 0.9837 0.8402 0.8402 0.7877
0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.17948176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40622637
PAW double counting = 18943.17050103 -18798.71592036
entropy T*S EENTRO = 0.03873515
eigenvalues EBANDS = -2133.19653849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97399761 eV
energy without entropy = -383.01273276 energy(sigma->0) = -382.98690932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8144351E-04 (-0.2239191E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1467811 magnetization
Broyden mixing:
rms(total) = 0.16028E-03 rms(broyden)= 0.16022E-03
rms(prec ) = 0.20627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
8.5319 5.6854 3.1928 2.5124 1.9700 1.3622 1.3622 1.5323 1.1021 1.1021
0.3604 0.3767 1.2453 1.2453 1.1163 1.1163 0.8453 0.8453 0.9316 0.9206
0.9206 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.18435949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40632336
PAW double counting = 18943.16219699 -18798.70769455
entropy T*S EENTRO = 0.03873362
eigenvalues EBANDS = -2133.19175945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97407905 eV
energy without entropy = -383.01281267 energy(sigma->0) = -382.98699026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8624026E-04 (-0.4205163E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1467712 magnetization
Broyden mixing:
rms(total) = 0.22479E-03 rms(broyden)= 0.22465E-03
rms(prec ) = 0.24230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
8.5853 5.9120 3.3588 2.4542 2.4542 1.5209 1.5209 1.1004 1.1004 1.1306
1.1306 1.2704 1.2704 0.3604 0.3767 1.0601 1.0601 0.8441 0.8441 0.9993
0.8502 0.8502 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.20229696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40653117
PAW double counting = 18943.04107260 -18798.58658925
entropy T*S EENTRO = 0.03873554
eigenvalues EBANDS = -2133.17409884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97416529 eV
energy without entropy = -383.01290083 energy(sigma->0) = -382.98707714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2576755E-04 (-0.1105979E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1467703 magnetization
Broyden mixing:
rms(total) = 0.14553E-03 rms(broyden)= 0.14545E-03
rms(prec ) = 0.15946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
8.6452 6.2627 3.7420 2.6246 2.6246 1.7949 1.7949 1.2899 1.2899 1.1140
1.1140 0.3604 0.3767 1.1447 1.1447 1.1644 1.1644 0.8476 0.8476 0.9671
0.8834 0.8834 0.7637 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.20829476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40652781
PAW double counting = 18943.05914651 -18798.60466181
entropy T*S EENTRO = 0.03873779
eigenvalues EBANDS = -2133.16812706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97419106 eV
energy without entropy = -383.01292885 energy(sigma->0) = -382.98710365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2237488E-04 (-0.2377490E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1467944 magnetization
Broyden mixing:
rms(total) = 0.19660E-03 rms(broyden)= 0.19645E-03
rms(prec ) = 0.20694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7788
8.6847 6.3628 3.9040 2.6041 2.6041 1.6846 1.6846 1.1942 1.1942 1.0242
1.0242 1.0501 1.0501 1.2418 1.2418 0.3604 0.3767 1.0150 1.0150 0.8420
0.8420 1.0160 0.7622 0.8454 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.21130112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40640871
PAW double counting = 18943.07817046 -18798.62365623
entropy T*S EENTRO = 0.03873778
eigenvalues EBANDS = -2133.16505350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97421343 eV
energy without entropy = -383.01295121 energy(sigma->0) = -382.98712603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3394875E-05 (-0.4441798E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1467944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14798.26077486
-Hartree energ DENC = -21155.21445273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40648093
PAW double counting = 18943.09835053 -18798.64385684
entropy T*S EENTRO = 0.03873652
eigenvalues EBANDS = -2133.16195570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97421683 eV
energy without entropy = -383.01295335 energy(sigma->0) = -382.98712900
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4718 2 -57.3394 3 -57.9048 4 -57.6984 5 -57.5267
6 -58.0927 7 -92.9504 8 -93.4208 9 -92.9490 10 -92.7793
11 -92.7724 12 -93.1604 13 -93.6473 14 -93.1999 15 -92.7857
16 -93.0035 17 -79.2761 18 -79.5785 19 -80.3722 20 -80.1834
21 -79.7215 22 -79.8729 23 -80.5384 24 -80.2431 25 -71.9301
26 -72.1977 27 -72.0863 28 -72.0165 29 -72.5270 30 -72.2760
31 -41.6053 32 -41.5060 33 -43.3272 34 -41.1380 35 -41.0970
36 -41.2014 37 -41.7135 38 -41.7506 39 -41.6785 40 -44.6629
41 -44.5732 42 -39.6096 43 -39.7448 44 -39.7098 45 -39.8084
46 -39.5862 47 -39.7942 48 -42.8871 49 -42.8665 50 -43.3614
51 -42.4700 52 -41.8540 53 -41.7169 54 -43.8210 55 -41.3282
56 -41.4947 57 -41.6520 58 -41.8287 59 -41.8618 60 -41.8044
61 -44.8883 62 -44.7476 63 -39.8680 64 -39.9440 65 -39.7824
66 -39.7925 67 -39.8556 68 -39.9460 69 -43.5078 70 -43.5233
71 -42.9196 72 -42.8945
E-fermi : -5.1684 XC(G=0): -1.0287 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0850 2.00000
2 -24.9383 2.00000
3 -24.5147 2.00000
4 -24.3747 2.00000
5 -24.3439 2.00000
6 -23.9544 2.00000
7 -23.7918 2.00000
8 -23.4258 2.00000
9 -20.8568 2.00000
10 -20.5274 2.00000
11 -20.3702 2.00000
12 -20.2757 2.00000
13 -19.5977 2.00000
14 -19.4798 2.00000
15 -17.3392 2.00000
16 -17.1587 2.00000
17 -16.8924 2.00000
18 -16.6211 2.00000
19 -16.4468 2.00000
20 -16.1908 2.00000
21 -13.7724 2.00000
22 -13.5092 2.00000
23 -13.4353 2.00000
24 -13.1257 2.00000
25 -12.8732 2.00000
26 -12.7684 2.00000
27 -12.5809 2.00000
28 -12.4293 2.00000
29 -12.3772 2.00000
30 -11.9970 2.00000
31 -11.9157 2.00000
32 -11.8587 2.00000
33 -11.4636 2.00000
34 -11.3725 2.00000
35 -11.3022 2.00000
36 -11.2335 2.00000
37 -10.6106 2.00000
38 -10.4293 2.00000
39 -10.3368 2.00000
40 -10.1101 2.00000
41 -10.0876 2.00000
42 -9.8757 2.00000
43 -9.8609 2.00000
44 -9.7592 2.00000
45 -9.7200 2.00000
46 -9.6682 2.00000
47 -9.5507 2.00000
48 -9.4944 2.00000
49 -9.4640 2.00000
50 -9.3323 2.00000
51 -9.3102 2.00000
52 -9.1683 2.00000
53 -9.1075 2.00000
54 -9.0176 2.00000
55 -8.9945 2.00000
56 -8.8716 2.00000
57 -8.8473 2.00000
58 -8.7105 2.00000
59 -8.5860 2.00000
60 -8.5717 2.00000
61 -8.5032 2.00000
62 -8.3385 2.00000
63 -8.2526 2.00000
64 -8.1398 2.00000
65 -8.1042 2.00000
66 -8.0028 2.00000
67 -7.9261 2.00000
68 -7.9059 2.00000
69 -7.8232 2.00000
70 -7.7309 2.00000
71 -7.5617 2.00000
72 -7.4990 2.00000
73 -7.4749 2.00000
74 -7.3108 2.00000
75 -7.2706 2.00000
76 -7.1197 2.00000
77 -7.0992 2.00000
78 -6.9712 2.00000
79 -6.9358 2.00000
80 -6.8303 2.00000
81 -6.7711 2.00000
82 -6.6711 2.00000
83 -6.6508 2.00000
84 -6.4562 2.00000
85 -6.1797 2.00000
86 -6.0567 2.00000
87 -5.8381 2.00002
88 -5.7345 2.00047
89 -5.6656 2.00247
90 -5.4192 2.07066
91 -5.3393 2.00556
92 -5.3087 1.92082
93 -0.8453 -0.00000
94 -0.7261 -0.00000
95 -0.4366 -0.00000
96 -0.3185 -0.00000
97 -0.2100 -0.00000
98 -0.1240 -0.00000
99 -0.0565 -0.00000
100 -0.0069 -0.00000
101 0.1664 0.00000
102 0.2157 0.00000
103 0.2240 0.00000
104 0.3340 0.00000
105 0.3816 0.00000
106 0.3881 0.00000
107 0.4975 0.00000
108 0.5243 0.00000
109 0.5298 0.00000
110 0.5952 0.00000
111 0.6233 0.00000
112 0.6654 0.00000
113 0.6914 0.00000
114 0.7148 0.00000
115 0.7630 0.00000
116 0.7794 0.00000
117 0.8059 0.00000
118 0.8252 0.00000
119 0.8455 0.00000
120 0.8784 0.00000
121 0.8975 0.00000
122 0.9165 0.00000
123 0.9725 0.00000
124 1.0294 0.00000
125 1.0586 0.00000
126 1.0764 0.00000
127 1.1057 0.00000
128 1.1130 0.00000
129 1.1556 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
10.173 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.528 17.987 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422
-0.004 -0.006 8.434 -0.003 0.005 -18.639 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.630 0.003
0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.616
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.101 0.198 -0.035 0.015 0.031 -0.006
-3.079 1.333 -0.076 -0.158 0.034 -0.008 -0.017 0.003
0.101 -0.076 1.589 -0.001 -0.006 0.137 -0.003 0.005
0.198 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001
-0.035 0.034 -0.006 0.005 1.607 0.005 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.001 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4797.11364 4321.32588 5679.80883 624.01635 -482.06111 1233.93444
Hartree 6779.64030 6443.42170 7932.15931 560.01652 -413.12497 1208.91122
E(xc) -723.90429 -724.29476 -724.20020 0.13782 -0.29272 -0.22041
Local -13561.46599-12754.20042-15584.61009 -1183.97181 875.26122 -2449.55269
n-local -66.95232 -62.69169 -62.86317 -1.16209 0.60997 -1.13648
augment 10.88666 10.23151 9.89784 -0.17363 1.40594 0.04387
Kinetic 2746.48931 2743.18741 2724.01501 1.80189 17.54667 9.89020
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4299455 -10.2576207 -13.0297392 0.6650557 -0.6550060 1.8701439
in kB -0.9666373 -1.8260586 -2.3195503 0.1183930 -0.1166040 0.3329225
external PRESSURE = -1.7040821 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.308E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.109E+01 0.136E+01 0.333E+01 -.433E-04 -.995E-05 0.122E-04
0.607E+02 0.184E+03 0.263E+02 -.604E+02 -.181E+03 -.259E+02 -.347E+00 -.297E+01 -.349E+00 0.179E-04 -.613E-04 -.828E-04
0.156E+03 0.112E+03 0.260E+02 -.154E+03 -.110E+03 -.258E+02 -.182E+01 -.260E+01 -.226E+00 -.234E-04 0.934E-05 -.243E-05
-.150E+03 -.289E+02 -.972E+02 0.148E+03 0.289E+02 0.944E+02 0.164E+01 -.385E-01 0.270E+01 -.530E-04 0.521E-05 -.229E-04
0.709E+02 -.631E+02 -.118E+03 -.680E+02 0.633E+02 0.118E+03 -.223E+01 -.614E+00 0.891E+00 -.189E-03 0.464E-04 -.832E-04
0.529E+02 -.149E+03 -.604E+02 -.508E+02 0.147E+03 0.591E+02 -.204E+01 0.171E+01 0.126E+01 -.758E-04 -.940E-04 0.101E-03
0.880E+02 0.567E+02 0.120E+01 -.900E+02 -.583E+02 -.234E+01 0.197E+01 0.160E+01 0.106E+01 -.176E-03 -.111E-03 -.322E-03
0.120E+03 0.238E+02 -.194E+02 -.120E+03 -.266E+02 0.213E+02 -.259E-02 0.273E+01 -.181E+01 0.417E-04 0.705E-05 -.176E-04
-.118E+02 -.160E+03 0.191E+02 0.133E+02 0.162E+03 -.211E+02 -.190E+01 -.195E+01 0.193E+01 0.607E-03 0.484E-03 -.255E-03
-.556E+02 0.101E+03 0.799E+02 0.570E+02 -.102E+03 -.796E+02 -.150E+01 0.753E+00 0.642E-01 0.509E-03 0.711E-03 -.270E-03
0.183E+02 0.162E+03 -.835E+02 -.185E+02 -.164E+03 0.845E+02 -.556E-01 0.209E+01 -.952E+00 0.142E-03 -.202E-03 0.481E-05
-.598E+02 -.513E+02 -.499E+02 0.576E+02 0.546E+02 0.512E+02 0.252E+01 -.341E+01 -.729E+00 -.289E-03 0.301E-03 -.440E-03
-.411E+02 -.920E+02 -.535E+02 0.398E+02 0.915E+02 0.560E+02 0.158E+01 0.754E+00 -.237E+01 -.165E-03 -.203E-03 -.184E-03
-.207E+03 0.108E+03 0.511E+02 0.209E+03 -.110E+03 -.528E+02 -.262E+01 0.156E+01 0.131E+01 0.312E-03 -.181E-03 -.177E-03
0.494E+02 0.104E+03 0.907E+02 -.511E+02 -.104E+03 -.922E+02 0.141E+01 -.746E-01 0.116E+01 -.141E-03 -.775E-04 -.215E-03
0.671E+02 0.114E+03 -.100E+03 -.691E+02 -.114E+03 0.102E+03 0.185E+01 0.189E+00 -.264E+01 -.894E-05 -.139E-05 0.318E-03
-.782E+02 -.560E+02 0.267E+03 0.114E+03 0.512E+02 -.278E+03 -.355E+02 0.482E+01 0.112E+02 0.175E-03 -.286E-04 -.129E-03
0.865E+02 -.640E+02 -.111E+03 -.935E+02 0.624E+02 0.129E+03 0.711E+01 0.170E+01 -.182E+02 0.187E-03 0.160E-03 -.372E-03
0.689E+02 -.116E+03 0.243E+03 -.349E+02 0.109E+03 -.241E+03 -.341E+02 0.777E+01 -.199E+01 0.101E-03 -.148E-03 -.777E-04
0.240E+03 -.228E+03 -.543E+02 -.225E+03 0.261E+03 0.465E+02 -.156E+02 -.334E+02 0.794E+01 0.139E-04 -.151E-03 0.164E-03
-.912E+01 0.935E+01 0.283E+03 -.119E+02 -.361E+02 -.298E+03 0.208E+02 0.266E+02 0.142E+02 -.344E-03 -.271E-03 -.485E-03
-.226E+03 0.506E+02 -.707E+02 0.233E+03 -.486E+02 0.837E+02 -.619E+01 -.190E+01 -.129E+02 -.606E-04 -.526E-04 -.255E-03
-.897E+02 -.114E+03 0.254E+03 0.805E+02 0.806E+02 -.260E+03 0.923E+01 0.335E+02 0.534E+01 -.129E-03 -.336E-03 -.280E-03
-.307E+03 -.181E+03 -.217E+02 0.333E+03 0.168E+03 -.308E+01 -.264E+02 0.125E+02 0.245E+02 -.234E-03 -.941E-04 0.171E-03
-.279E+00 0.637E+02 -.178E+02 -.877E-01 -.654E+02 0.190E+02 0.543E+00 0.175E+01 -.132E+01 0.476E-03 0.349E-03 -.402E-03
0.973E+02 0.426E+02 -.205E+03 -.960E+02 -.585E+02 0.209E+03 -.104E+01 0.159E+02 -.371E+01 0.556E-04 0.106E-03 0.400E-04
0.722E+01 -.141E+03 0.100E+03 -.263E+02 0.145E+03 -.112E+03 0.166E+02 -.439E+01 0.145E+02 -.201E-03 0.442E-03 -.584E-03
-.443E+02 0.127E+03 -.456E+00 0.431E+02 -.127E+03 0.120E+01 0.141E+01 0.670E+00 0.235E+00 0.121E-04 0.394E-04 0.431E-04
-.733E+02 0.821E+02 -.210E+03 0.601E+02 -.875E+02 0.215E+03 0.121E+02 0.498E+01 -.516E+01 0.480E-04 -.335E-04 0.733E-04
-.749E+02 0.185E+03 0.102E+03 0.611E+02 -.186E+03 -.107E+03 0.142E+02 0.823E+00 0.585E+01 0.270E-04 0.138E-03 0.406E-04
0.447E+02 0.276E+02 -.722E+02 -.463E+02 -.303E+02 0.764E+02 0.158E+01 0.267E+01 -.423E+01 -.212E-04 0.521E-05 0.244E-04
0.981E+01 -.741E+02 -.425E+02 -.864E+01 0.789E+02 0.442E+02 -.118E+01 -.483E+01 -.176E+01 -.116E-04 0.451E-07 0.169E-04
0.456E+02 -.491E+02 0.768E+02 -.516E+02 0.527E+02 -.806E+02 0.605E+01 -.363E+01 0.382E+01 0.328E-04 -.167E-04 -.156E-04
0.276E+02 0.634E+02 -.496E+02 -.283E+02 -.657E+02 0.545E+02 0.735E+00 0.230E+01 -.482E+01 0.607E-05 -.154E-04 -.304E-04
-.351E+02 0.604E+02 0.338E+02 0.398E+02 -.623E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 -.734E-06 -.162E-04 -.149E-04
0.504E+02 0.583E+02 0.413E+02 -.543E+02 -.600E+02 -.446E+02 0.387E+01 0.167E+01 0.329E+01 0.326E-04 -.104E-04 -.417E-05
0.725E+02 0.142E+02 0.469E+02 -.765E+02 -.136E+02 -.506E+02 0.390E+01 -.574E+00 0.366E+01 -.768E-05 0.168E-05 -.151E-04
0.575E+02 0.404E+02 -.476E+02 -.598E+02 -.421E+02 0.521E+02 0.229E+01 0.175E+01 -.451E+01 -.155E-04 0.316E-05 0.327E-04
0.400E+01 0.681E+02 0.277E+02 -.760E+00 -.721E+02 -.294E+02 -.321E+01 0.399E+01 0.174E+01 0.115E-04 -.105E-04 -.161E-04
0.654E+02 -.591E+02 0.934E+02 -.699E+02 0.629E+02 -.990E+02 0.457E+01 -.386E+01 0.563E+01 0.451E-04 -.429E-04 0.793E-05
0.113E+03 0.133E+01 -.448E+02 -.120E+03 -.319E+01 0.480E+02 0.720E+01 0.192E+01 -.328E+01 -.313E-05 -.142E-04 0.368E-04
-.753E+01 -.349E+02 0.501E+02 0.849E+01 0.358E+02 -.531E+02 -.111E+01 -.892E+00 0.291E+01 0.142E-03 0.422E-04 0.280E-05
0.974E+01 -.627E+02 -.291E+02 -.974E+01 0.651E+02 0.310E+02 0.251E-01 -.240E+01 -.189E+01 0.847E-04 0.472E-04 -.380E-04
-.128E+02 0.350E+02 -.104E+02 0.147E+02 -.367E+02 0.122E+02 -.171E+01 0.176E+01 -.180E+01 0.199E-04 0.622E-04 -.485E-04
-.578E+01 0.287E+02 0.550E+02 0.586E+01 -.299E+02 -.579E+02 -.223E+00 0.111E+01 0.288E+01 0.457E-04 0.914E-04 0.146E-06
0.273E+02 0.603E+02 -.312E+01 -.291E+02 -.622E+02 0.206E+01 0.191E+01 0.203E+01 0.118E+01 0.945E-05 -.603E-04 -.333E-04
-.159E+02 0.431E+02 -.327E+02 0.183E+02 -.444E+02 0.339E+02 -.247E+01 0.142E+01 -.123E+01 0.620E-04 -.223E-04 -.178E-04
0.865E+02 -.198E+02 -.262E+02 -.933E+02 0.222E+02 0.250E+02 0.674E+01 -.233E+01 0.118E+01 -.565E-04 0.353E-04 0.164E-04
-.179E+02 -.441E+02 -.783E+02 0.212E+02 0.483E+02 0.828E+02 -.330E+01 -.427E+01 -.462E+01 0.422E-04 0.629E-04 0.472E-04
-.589E+02 -.282E+02 0.528E+02 0.690E+02 0.302E+02 -.571E+02 -.763E+01 -.107E+01 0.340E+01 -.371E-03 -.195E-04 0.943E-04
0.112E+02 -.602E+02 -.567E+02 -.115E+02 0.625E+02 0.609E+02 0.872E+00 -.281E+01 -.551E+01 0.579E-04 -.126E-03 -.380E-03
-.200E+02 -.113E+02 -.853E+02 0.192E+02 0.114E+02 0.905E+02 0.105E+01 -.266E-01 -.515E+01 -.190E-04 0.631E-05 0.267E-04
-.961E+02 0.140E+02 -.771E+01 0.101E+03 -.154E+02 0.704E+01 -.503E+01 0.153E+01 0.739E+00 -.163E-04 -.799E-05 -.137E-04
-.378E+02 -.596E+02 0.833E+02 0.411E+02 0.663E+02 -.871E+02 -.327E+01 -.651E+01 0.383E+01 -.122E-03 -.203E-03 0.337E-04
0.764E+01 -.125E+02 -.842E+02 -.737E+01 0.122E+02 0.887E+02 -.257E+00 0.145E+00 -.512E+01 -.312E-04 0.143E-04 -.200E-05
0.368E+02 0.322E+02 -.297E+01 -.398E+02 -.370E+02 0.121E+01 0.228E+01 0.466E+01 0.196E+01 -.531E-04 0.461E-04 -.365E-04
0.458E+02 -.623E+02 -.713E+01 -.493E+02 0.676E+02 0.537E+01 0.298E+01 -.467E+01 0.154E+01 -.345E-04 -.367E-04 -.207E-04
0.112E+02 -.819E+02 0.140E+02 -.113E+02 0.867E+02 -.161E+02 0.187E+00 -.489E+01 0.209E+01 -.191E-04 -.283E-04 0.173E-04
0.384E+01 -.362E+02 -.731E+02 -.359E+01 0.368E+02 0.783E+02 -.238E+00 -.594E+00 -.529E+01 -.128E-04 -.157E-04 0.682E-04
0.619E+02 -.156E+02 0.372E-02 -.666E+02 0.133E+02 -.108E+01 0.477E+01 0.226E+01 0.107E+01 -.404E-04 -.360E-04 0.628E-05
-.328E+02 -.890E+02 0.883E+02 0.346E+02 0.954E+02 -.936E+02 -.177E+01 -.634E+01 0.519E+01 -.472E-04 -.162E-03 0.219E-04
-.360E+02 -.889E+02 -.740E+02 0.362E+02 0.950E+02 0.802E+02 -.192E+00 -.590E+01 -.603E+01 -.268E-04 0.478E-04 0.115E-03
-.468E+02 0.150E+02 0.521E+02 0.474E+02 -.152E+02 -.549E+02 -.645E+00 0.152E+00 0.294E+01 0.262E-04 0.142E-04 -.416E-04
-.723E+02 0.269E+02 -.189E+02 0.749E+02 -.279E+02 0.207E+02 -.247E+01 0.849E+00 -.171E+01 0.249E-04 -.250E-04 -.629E-06
0.359E+02 0.456E+02 0.392E+00 -.384E+02 -.469E+02 0.544E+00 0.258E+01 0.134E+01 -.954E+00 -.358E-04 -.182E-05 -.651E-05
0.537E+01 0.188E+01 0.535E+02 -.592E+01 -.951E-01 -.559E+02 0.533E+00 -.177E+01 0.250E+01 -.172E-04 0.359E-04 -.341E-04
0.340E+02 -.171E+01 -.294E+02 -.362E+02 0.365E+01 0.296E+02 0.234E+01 -.198E+01 -.206E+00 -.305E-05 0.121E-04 0.104E-04
0.170E+02 0.582E+02 -.250E+02 -.181E+02 -.609E+02 0.254E+02 0.113E+01 0.285E+01 -.316E+00 0.103E-04 0.247E-05 0.377E-06
-.277E+02 -.594E+02 -.565E+02 0.291E+02 0.679E+02 0.587E+02 -.117E+01 -.751E+01 -.183E+01 -.127E-04 -.811E-04 -.442E-05
-.779E+02 0.597E+02 -.459E+02 0.850E+02 -.649E+02 0.478E+02 -.612E+01 0.462E+01 -.162E+01 -.617E-04 0.529E-04 -.261E-04
-.707E+02 0.125E+02 0.647E+02 0.756E+02 -.111E+02 -.692E+02 -.507E+01 -.144E+01 0.466E+01 0.557E-05 0.442E-04 0.443E-05
-.355E+02 0.835E+02 -.312E+02 0.372E+02 -.885E+02 0.350E+02 -.190E+01 0.528E+01 -.403E+01 -.549E-05 0.408E-04 0.156E-04
-----------------------------------------------------------------------------------------------
0.355E+02 -.502E+02 -.374E+02 0.135E-12 0.156E-12 0.853E-13 -.355E+02 0.502E+02 0.375E+02 0.206E-03 0.459E-03 -.389E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49855 10.53130 4.92173 0.010403 -0.005815 0.028780
8.06437 7.91990 4.20791 0.004162 0.082098 -0.003864
4.15750 9.10632 3.44489 -0.036328 0.001201 -0.014526
19.47160 12.81628 7.26397 -0.176488 -0.020651 -0.056943
16.65773 11.64336 7.54533 0.614672 -0.416603 0.637092
17.80791 15.52109 7.24777 0.061344 -0.005916 -0.013337
8.11383 9.78780 4.29788 -0.103790 -0.045918 -0.074858
5.10003 10.70113 3.71333 0.054250 -0.070996 0.056864
10.84119 10.78254 5.43470 -0.410858 -0.097203 -0.094652
13.40693 9.44791 5.27146 -0.075596 0.553452 0.287283
11.28116 8.42155 7.31232 -0.288073 -0.119751 0.071127
18.25882 11.54360 6.62506 0.319174 -0.095952 0.542318
19.26534 14.53365 6.57311 0.304238 0.208307 0.148322
19.05113 8.44915 6.49760 -0.106530 -0.248362 -0.401058
17.08222 6.43637 5.43728 -0.232205 -0.324880 -0.335860
16.93584 7.34206 8.37860 -0.172044 -0.071668 -0.644633
8.48974 10.41600 2.81243 -0.037821 0.001299 0.041443
9.28225 10.22993 5.37087 0.137692 0.106621 0.111547
5.83640 11.23620 2.30984 -0.095654 0.093030 -0.175817
4.03715 11.91014 4.13504 -0.331310 0.007714 0.116521
17.96691 11.71179 5.02515 -0.159232 -0.117510 -0.530837
18.81542 10.01579 6.90409 0.012365 0.149764 0.098810
19.14026 14.30042 4.92144 -0.013328 -0.105677 0.033788
20.67780 15.40744 6.80546 -0.231737 -0.181556 -0.244769
11.83614 9.47871 6.03159 0.176277 0.039302 -0.181035
10.40908 9.18260 8.60610 0.246202 0.009731 -0.091745
13.78984 11.16784 5.12638 -2.463526 -0.890140 2.399564
17.66426 7.41032 6.74607 0.257878 0.552224 0.982934
18.00939 7.72480 9.66439 -1.107433 -0.427076 -0.589864
18.11626 5.17661 4.86082 0.399682 -0.344931 0.077866
6.15722 9.96208 5.80436 -0.001268 0.013461 -0.020909
6.74511 11.54741 5.28090 -0.014960 -0.025577 -0.014638
7.73497 10.85466 2.36585 0.016614 -0.027641 0.011019
7.90627 7.45863 5.19349 -0.004510 0.000424 0.014255
9.01509 7.53944 3.80516 0.002988 -0.006115 -0.001198
7.26090 7.58724 3.53406 -0.011415 -0.038466 -0.011163
3.36030 9.23449 2.69746 -0.017697 -0.006431 -0.025747
3.68839 8.75977 4.37891 -0.005500 -0.004067 0.017377
4.81876 8.30074 3.09368 0.024074 0.005523 -0.009716
5.27402 11.68618 1.65541 0.085582 -0.060618 0.087478
3.18309 11.65034 4.52537 0.227552 0.067004 -0.104638
11.32717 11.17526 4.09077 -0.151314 0.011271 -0.064098
10.83842 11.95226 6.36849 0.030897 -0.052923 -0.022666
14.25641 8.58614 6.14886 0.143609 -0.007280 0.000649
13.50562 8.90858 3.88375 -0.137907 -0.049132 -0.040103
10.32831 7.41537 6.73115 0.115822 0.092629 0.113948
12.47776 7.75020 7.90084 -0.015573 0.048287 -0.048691
9.46716 9.52193 8.43345 -0.102937 -0.001287 -0.047209
10.88560 9.80699 9.25784 0.003190 -0.092758 -0.083077
14.67548 11.29132 4.75346 2.473156 0.899563 -0.921197
13.67101 11.63513 6.07149 0.559871 -0.444305 -1.353352
19.25161 12.82986 8.34562 0.293513 0.096260 0.056203
20.51937 12.50316 7.10481 -0.111634 0.057703 0.067814
18.36525 12.48905 4.59259 0.050298 0.174920 -0.003188
16.72619 11.60815 8.66015 0.011750 -0.119419 -0.628951
16.20311 10.72994 7.15818 -0.738717 -0.156390 0.198662
16.10131 12.51519 7.25486 -0.606159 0.548594 -0.218826
17.78260 16.53492 6.80929 0.035519 -0.113639 0.012130
17.87250 15.63896 8.34299 0.014584 -0.026049 -0.051904
16.83751 15.04795 7.02730 0.080402 -0.030107 -0.012968
19.34553 15.04817 4.34233 0.022370 0.106384 -0.063210
20.67147 16.07565 7.50093 0.013486 0.198197 0.166538
19.37204 8.34704 5.03046 0.016147 -0.018697 0.156668
20.22070 8.03238 7.31136 0.060531 -0.132130 0.057625
15.82612 5.78566 5.92888 0.078019 0.068287 -0.018205
16.83750 7.28928 4.24002 -0.016644 0.015241 0.003341
15.81238 8.32629 8.48415 0.106836 -0.043380 0.008223
16.41146 5.95013 8.53269 0.077374 0.058471 0.062572
18.16913 8.67809 9.88839 0.253833 1.050080 0.336567
18.79076 7.14756 9.86099 0.978867 -0.613766 0.299626
18.86309 5.39158 4.19433 -0.213736 -0.006424 0.150934
18.40864 4.40025 5.46944 -0.183297 0.350162 -0.236438
-----------------------------------------------------------------------------------
total drift: -0.003894 -0.015035 0.017312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9742168263 eV
energy without entropy= -383.0129533473 energy(sigma->0) = -382.98712900
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.496 0.013 2.180
5 0.673 1.522 0.018 2.212
6 0.671 1.497 0.017 2.184
7 0.667 0.962 0.335 1.964
8 0.673 0.963 0.321 1.958
9 0.679 0.962 0.267 1.908
10 0.683 0.976 0.226 1.885
11 0.677 0.974 0.232 1.883
12 0.670 0.979 0.350 1.998
13 0.671 0.952 0.312 1.935
14 0.673 0.963 0.275 1.910
15 0.679 0.986 0.242 1.907
16 0.679 0.971 0.228 1.878
17 1.244 2.948 0.010 4.202
18 1.237 2.971 0.005 4.213
19 1.242 2.952 0.010 4.204
20 1.245 2.942 0.010 4.198
21 1.242 2.963 0.010 4.215
22 1.234 2.982 0.004 4.220
23 1.242 2.955 0.010 4.206
24 1.246 2.942 0.011 4.198
25 0.973 2.199 0.006 3.178
26 0.964 2.227 0.014 3.206
27 0.979 2.210 0.016 3.204
28 0.975 2.187 0.006 3.168
29 0.964 2.267 0.015 3.246
30 0.964 2.223 0.014 3.200
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.151
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.175 0.005 0.000 0.181
51 0.151 0.003 0.000 0.155
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.156
55 0.158 0.002 0.000 0.160
56 0.163 0.002 0.000 0.165
57 0.167 0.002 0.000 0.170
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.167 0.004 0.000 0.172
70 0.168 0.004 0.000 0.173
71 0.159 0.004 0.000 0.163
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.14 55.78 3.03 91.95
total amount of memory used by VASP MPI-rank0 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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): 697.492
User time (sec): 611.052
System time (sec): 86.441
Elapsed time (sec): 699.719
Maximum memory used (kb): 1292448.
Average memory used (kb): N/A
Minor page faults: 362296
Major page faults: 0
Voluntary context switches: 12505