iterations/neb0_image07_iter72_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 13:34:50
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 0.216 0.526 0.329- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.269 0.396 0.280- 36 1.09 35 1.10 34 1.10 7 1.85
3 0.138 0.455 0.230- 37 1.11 38 1.11 39 1.11 8 1.88
4 0.636 0.646 0.484- 52 1.12 53 1.23 13 1.81 12 1.91
5 0.539 0.582 0.471- 56 1.06 55 1.20 57 1.25 12 1.96
6 0.593 0.776 0.484- 58 1.09 60 1.09 59 1.10 13 1.77
7 0.270 0.489 0.287- 17 1.65 18 1.66 2 1.85 1 1.88
8 0.170 0.535 0.248- 20 1.68 19 1.69 1 1.85 3 1.88
9 0.362 0.540 0.366- 43 1.45 42 1.50 18 1.73 25 1.80
10 0.456 0.476 0.375- 45 1.45 44 1.64 25 1.83 27 1.91
11 0.376 0.421 0.491- 47 1.48 46 1.51 26 1.72 25 1.72
12 0.602 0.575 0.433- 22 1.67 21 1.75 4 1.91 5 1.96
13 0.638 0.729 0.437- 24 1.62 23 1.65 6 1.77 4 1.81
14 0.634 0.419 0.433- 64 1.45 63 1.52 22 1.67 28 1.72
15 0.571 0.322 0.365- 65 1.51 66 1.53 28 1.65 30 1.71
16 0.564 0.370 0.558- 67 1.45 68 1.52 29 1.69 28 1.80
17 0.284 0.524 0.191- 33 0.99 7 1.65
18 0.309 0.506 0.360- 7 1.66 9 1.73
19 0.194 0.560 0.153- 40 0.95 8 1.69
20 0.134 0.597 0.274- 41 0.95 8 1.68
21 0.604 0.581 0.317- 54 1.06 12 1.75
22 0.620 0.498 0.456- 14 1.67 12 1.67
23 0.638 0.713 0.329- 61 0.98 13 1.65
24 0.686 0.761 0.457- 62 1.02 13 1.62
25 0.398 0.475 0.412- 11 1.72 9 1.80 10 1.83
26 0.347 0.462 0.573- 49 1.01 48 1.03 11 1.72
27 0.494 0.552 0.380- 50 0.99 56 1.09 51 1.26 10 1.91
28 0.588 0.370 0.448- 15 1.65 14 1.72 16 1.80
29 0.599 0.386 0.643- 69 1.01 70 1.02 16 1.69
30 0.604 0.259 0.325- 72 1.02 71 1.02 15 1.71
31 0.205 0.498 0.388- 1 1.10
32 0.224 0.577 0.353- 1 1.11
33 0.258 0.543 0.160- 17 0.99
34 0.264 0.374 0.346- 2 1.10
35 0.301 0.378 0.253- 2 1.10
36 0.242 0.379 0.236- 2 1.09
37 0.112 0.461 0.180- 3 1.11
38 0.123 0.437 0.293- 3 1.11
39 0.161 0.416 0.206- 3 1.11
40 0.177 0.584 0.111- 19 0.95
41 0.107 0.585 0.300- 20 0.95
42 0.375 0.558 0.273- 9 1.50
43 0.361 0.597 0.424- 9 1.45
44 0.478 0.412 0.427- 10 1.64
45 0.456 0.474 0.278- 10 1.45
46 0.345 0.373 0.444- 11 1.51
47 0.417 0.388 0.524- 11 1.48
48 0.315 0.475 0.560- 26 1.03
49 0.366 0.489 0.617- 26 1.01
50 0.508 0.571 0.326- 27 0.99
51 0.496 0.574 0.458- 27 1.26
52 0.635 0.640 0.558- 4 1.12
53 0.667 0.610 0.461- 4 1.23
54 0.617 0.629 0.303- 21 1.06
55 0.535 0.562 0.546- 5 1.20
56 0.519 0.550 0.431- 5 1.06 27 1.09
57 0.528 0.643 0.467- 5 1.25
58 0.594 0.826 0.454- 6 1.09
59 0.596 0.781 0.557- 6 1.10
60 0.563 0.751 0.468- 6 1.09
61 0.645 0.753 0.295- 23 0.98
62 0.689 0.801 0.498- 24 1.02
63 0.646 0.419 0.335- 14 1.52
64 0.673 0.402 0.486- 14 1.45
65 0.528 0.291 0.395- 15 1.51
66 0.561 0.365 0.282- 15 1.53
67 0.527 0.416 0.560- 16 1.45
68 0.547 0.298 0.568- 16 1.52
69 0.606 0.435 0.658- 29 1.01
70 0.626 0.356 0.655- 29 1.02
71 0.629 0.270 0.281- 30 1.02
72 0.614 0.222 0.367- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.216385590 0.526196430 0.329448400
0.268699670 0.396179130 0.279504200
0.138390270 0.455352330 0.230020870
0.635876180 0.646479380 0.484383730
0.539412910 0.582359040 0.471315220
0.593487950 0.776358910 0.484290960
0.269718280 0.488551210 0.286990950
0.170182770 0.535223710 0.248464030
0.362423840 0.539526600 0.366205670
0.455752150 0.475654720 0.374610810
0.376452410 0.421366850 0.491166300
0.601836770 0.575165980 0.433219260
0.637540760 0.729458980 0.436705570
0.633732730 0.419179840 0.432691770
0.571054740 0.322366040 0.364670480
0.563657780 0.369738100 0.558068660
0.283736240 0.524178960 0.191462620
0.309407790 0.506413700 0.360345110
0.194452660 0.560288190 0.152682220
0.134318890 0.596712410 0.273580520
0.604153630 0.581065770 0.316796910
0.619804360 0.497854030 0.455964270
0.637505320 0.712658740 0.329071600
0.686246390 0.760872300 0.456561760
0.397619020 0.475154730 0.412086130
0.347193720 0.462391390 0.573176420
0.494165360 0.551867170 0.379530960
0.587625940 0.369769090 0.448272150
0.598752510 0.386475200 0.643306820
0.604355790 0.259351550 0.325463850
0.204814370 0.497598090 0.388002460
0.224236130 0.577295580 0.353222720
0.257869220 0.542783140 0.159513300
0.263839570 0.373949940 0.345798770
0.300626400 0.377933230 0.253157440
0.242290880 0.379158580 0.235529680
0.111683040 0.460987500 0.179650360
0.122964660 0.436984220 0.292609910
0.161362440 0.415678950 0.206341180
0.176793420 0.583534760 0.110610280
0.106559360 0.584994890 0.300256460
0.375251270 0.558137060 0.272959500
0.360515390 0.597178200 0.424277290
0.477866540 0.411679710 0.426529460
0.455976520 0.474263340 0.277832230
0.345478420 0.373337940 0.443969430
0.417281200 0.388117800 0.524438570
0.314657670 0.474931530 0.559782570
0.365885110 0.489263490 0.616678270
0.508329780 0.571184530 0.325894330
0.496139790 0.574090280 0.457689770
0.634917380 0.640069610 0.558222090
0.666768070 0.610279880 0.461331240
0.617003240 0.629046470 0.302536880
0.535498890 0.562265690 0.546021240
0.519482620 0.550037420 0.431417550
0.528210290 0.642648480 0.467121080
0.593634880 0.825544320 0.453765530
0.595642830 0.781178660 0.557049670
0.562674200 0.750507170 0.468060520
0.644805110 0.752598330 0.294570140
0.688731560 0.800865830 0.498316040
0.646068160 0.418724580 0.334663700
0.672705760 0.402485170 0.485566990
0.528006980 0.290999610 0.395203390
0.560815400 0.364791490 0.282179070
0.526729550 0.416489050 0.559822240
0.547211760 0.298385160 0.567725230
0.605661720 0.434741420 0.658256050
0.625657100 0.356461740 0.655438720
0.629096290 0.270102730 0.280967490
0.613992450 0.221787020 0.366771090
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)
0.21638559 0.52619643 0.32944840
0.26869967 0.39617913 0.27950420
0.13839027 0.45535233 0.23002087
0.63587618 0.64647938 0.48438373
0.53941291 0.58235904 0.47131522
0.59348795 0.77635891 0.48429096
0.26971828 0.48855121 0.28699095
0.17018277 0.53522371 0.24846403
0.36242384 0.53952660 0.36620567
0.45575215 0.47565472 0.37461081
0.37645241 0.42136685 0.49116630
0.60183677 0.57516598 0.43321926
0.63754076 0.72945898 0.43670557
0.63373273 0.41917984 0.43269177
0.57105474 0.32236604 0.36467048
0.56365778 0.36973810 0.55806866
0.28373624 0.52417896 0.19146262
0.30940779 0.50641370 0.36034511
0.19445266 0.56028819 0.15268222
0.13431889 0.59671241 0.27358052
0.60415363 0.58106577 0.31679691
0.61980436 0.49785403 0.45596427
0.63750532 0.71265874 0.32907160
0.68624639 0.76087230 0.45656176
0.39761902 0.47515473 0.41208613
0.34719372 0.46239139 0.57317642
0.49416536 0.55186717 0.37953096
0.58762594 0.36976909 0.44827215
0.59875251 0.38647520 0.64330682
0.60435579 0.25935155 0.32546385
0.20481437 0.49759809 0.38800246
0.22423613 0.57729558 0.35322272
0.25786922 0.54278314 0.15951330
0.26383957 0.37394994 0.34579877
0.30062640 0.37793323 0.25315744
0.24229088 0.37915858 0.23552968
0.11168304 0.46098750 0.17965036
0.12296466 0.43698422 0.29260991
0.16136244 0.41567895 0.20634118
0.17679342 0.58353476 0.11061028
0.10655936 0.58499489 0.30025646
0.37525127 0.55813706 0.27295950
0.36051539 0.59717820 0.42427729
0.47786654 0.41167971 0.42652946
0.45597652 0.47426334 0.27783223
0.34547842 0.37333794 0.44396943
0.41728120 0.38811780 0.52443857
0.31465767 0.47493153 0.55978257
0.36588511 0.48926349 0.61667827
0.50832978 0.57118453 0.32589433
0.49613979 0.57409028 0.45768977
0.63491738 0.64006961 0.55822209
0.66676807 0.61027988 0.46133124
0.61700324 0.62904647 0.30253688
0.53549889 0.56226569 0.54602124
0.51948262 0.55003742 0.43141755
0.52821029 0.64264848 0.46712108
0.59363488 0.82554432 0.45376553
0.59564283 0.78117866 0.55704967
0.56267420 0.75050717 0.46806052
0.64480511 0.75259833 0.29457014
0.68873156 0.80086583 0.49831604
0.64606816 0.41872458 0.33466370
0.67270576 0.40248517 0.48556699
0.52800698 0.29099961 0.39520339
0.56081540 0.36479149 0.28217907
0.52672955 0.41648905 0.55982224
0.54721176 0.29838516 0.56772523
0.60566172 0.43474142 0.65825605
0.62565710 0.35646174 0.65543872
0.62909629 0.27010273 0.28096749
0.61399245 0.22178702 0.36677109
position of ions in cartesian coordinates (Angst):
6.49156770 10.52392860 4.94172600
8.06099010 7.92358260 4.19256300
4.15170810 9.10704660 3.45031305
19.07628540 12.92958760 7.26575595
16.18238730 11.64718080 7.06972830
17.80463850 15.52717820 7.26436440
8.09154840 9.77102420 4.30486425
5.10548310 10.70447420 3.72696045
10.87271520 10.79053200 5.49308505
13.67256450 9.51309440 5.61916215
11.29357230 8.42733700 7.36749450
18.05510310 11.50331960 6.49828890
19.12622280 14.58917960 6.55058355
19.01198190 8.38359680 6.49037655
17.13164220 6.44732080 5.47005720
16.90973340 7.39476200 8.37102990
8.51208720 10.48357920 2.87193930
9.28223370 10.12827400 5.40517665
5.83357980 11.20576380 2.29023330
4.02956670 11.93424820 4.10370780
18.12460890 11.62131540 4.75195365
18.59413080 9.95708060 6.83946405
19.12515960 14.25317480 4.93607400
20.58739170 15.21744600 6.84842640
11.92857060 9.50309460 6.18129195
10.41581160 9.24782780 8.59764630
14.82496080 11.03734340 5.69296440
17.62877820 7.39538180 6.72408225
17.96257530 7.72950400 9.64960230
18.13067370 5.18703100 4.88195775
6.14443110 9.95196180 5.82003690
6.72708390 11.54591160 5.29834080
7.73607660 10.85566280 2.39269950
7.91518710 7.47899880 5.18698155
9.01879200 7.55866460 3.79736160
7.26872640 7.58317160 3.53294520
3.35049120 9.21975000 2.69475540
3.68893980 8.73968440 4.38914865
4.84087320 8.31357900 3.09511770
5.30380260 11.67069520 1.65915420
3.19678080 11.69989780 4.50384690
11.25753810 11.16274120 4.09439250
10.81546170 11.94356400 6.36415935
14.33599620 8.23359420 6.39794190
13.67929560 9.48526680 4.16748345
10.36435260 7.46675880 6.65954145
12.51843600 7.76235600 7.86657855
9.43973010 9.49863060 8.39673855
10.97655330 9.78526980 9.25017405
15.24989340 11.42369060 4.88841495
14.88419370 11.48180560 6.86534655
19.04752140 12.80139220 8.37333135
20.00304210 12.20559760 6.91996860
18.51009720 12.58092940 4.53805320
16.06496670 11.24531380 8.19031860
15.58447860 11.00074840 6.47126325
15.84630870 12.85296960 7.00681620
17.80904640 16.51088640 6.80648295
17.86928490 15.62357320 8.35574505
16.88022600 15.01014340 7.02090780
19.34415330 15.05196660 4.41855210
20.66194680 16.01731660 7.47474060
19.38204480 8.37449160 5.01995550
20.18117280 8.04970340 7.28350485
15.84020940 5.81999220 5.92805085
16.82446200 7.29582980 4.23268605
15.80188650 8.32978100 8.39733360
16.41635280 5.96770320 8.51587845
18.16985160 8.69482840 9.87384075
18.76971300 7.12923480 9.83158080
18.87288870 5.40205460 4.21451235
18.41977350 4.43574040 5.50156635
--------------------------------------------------------------------------------------------------------
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 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2399
Maximum index for augmentation-charges 1420 (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) : 0.1445205E+04 (-0.4427290E+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 = 15159.72949396
-Hartree energ DENC = -20679.83449409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81274875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04714576
eigenvalues EBANDS = -1105.30527390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.20528115 eV
energy without entropy = 1445.25242691 energy(sigma->0) = 1445.22099640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1208960E+04 (-0.1136107E+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 = 15159.72949396
-Hartree energ DENC = -20679.83449409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81274875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01957369
eigenvalues EBANDS = -2314.29316595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.24496117 eV
energy without entropy = 236.26453486 energy(sigma->0) = 236.25148573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5827320E+03 (-0.5772686E+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 = 15159.72949396
-Hartree energ DENC = -20679.83449409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81274875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2897.05630912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.48701250 eV
energy without entropy = -346.49860831 energy(sigma->0) = -346.49087777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7656431E+02 (-0.7609321E+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 = 15159.72949396
-Hartree energ DENC = -20679.83449409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81274875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2973.62062336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.05132674 eV
energy without entropy = -423.06292255 energy(sigma->0) = -423.05519201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1994699E+01 (-0.1990140E+01)
number of electron 184.0000072 magnetization
augmentation part 8.2328759 magnetization
Broyden mixing:
rms(total) = 0.42512E+01 rms(broyden)= 0.42488E+01
rms(prec ) = 0.44146E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -20679.83449409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81274875
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2975.61532208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.04602546 eV
energy without entropy = -425.05762127 energy(sigma->0) = -425.04989073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4637263E+02 (-0.1512339E+02)
number of electron 184.0000062 magnetization
augmentation part 6.2844693 magnetization
Broyden mixing:
rms(total) = 0.20655E+01 rms(broyden)= 0.20647E+01
rms(prec ) = 0.21027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21111.72580708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.73839745
PAW double counting = 10053.76816781 -9908.19458469
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2517.24236327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67339441 eV
energy without entropy = -378.68499022 energy(sigma->0) = -378.67725968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3195278E+01 (-0.1284085E+01)
number of electron 184.0000064 magnetization
augmentation part 6.0145883 magnetization
Broyden mixing:
rms(total) = 0.10459E+01 rms(broyden)= 0.10456E+01
rms(prec ) = 0.10709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21246.54916197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26399336
PAW double counting = 14772.06616002 -14627.11464176
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2386.12726146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.47811644 eV
energy without entropy = -375.48971225 energy(sigma->0) = -375.48198171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1433748E+01 (-0.1995106E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1048999 magnetization
Broyden mixing:
rms(total) = 0.42639E+00 rms(broyden)= 0.42635E+00
rms(prec ) = 0.44519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.2861 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21319.42022651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.10844218
PAW double counting = 16982.01916167 -16837.26903679
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2315.46550461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.04436869 eV
energy without entropy = -374.05596450 energy(sigma->0) = -374.04823396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5697513E+00 (-0.6157942E-01)
number of electron 184.0000065 magnetization
augmentation part 6.0705800 magnetization
Broyden mixing:
rms(total) = 0.91576E-01 rms(broyden)= 0.91516E-01
rms(prec ) = 0.11213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.2745 1.0432 1.0432 1.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21405.05756727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.25765724
PAW double counting = 18660.09163825 -18515.62510201
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2233.12403897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.47461738 eV
energy without entropy = -373.48621320 energy(sigma->0) = -373.47848265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5694247E-01 (-0.1040720E-01)
number of electron 184.0000065 magnetization
augmentation part 6.0611128 magnetization
Broyden mixing:
rms(total) = 0.65836E-01 rms(broyden)= 0.65817E-01
rms(prec ) = 0.82772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
2.1605 1.1289 1.1289 0.9272 1.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21427.99836653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76023125
PAW double counting = 18710.91787392 -18566.38822288
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2210.69198605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41767491 eV
energy without entropy = -373.42927073 energy(sigma->0) = -373.42154019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3451264E-01 (-0.2369843E-02)
number of electron 184.0000065 magnetization
augmentation part 6.0652072 magnetization
Broyden mixing:
rms(total) = 0.33640E-01 rms(broyden)= 0.33633E-01
rms(prec ) = 0.50777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.3774 2.3774 1.0196 1.0196 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21448.29130885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05826506
PAW double counting = 18702.88685394 -18558.27869008
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2190.74107770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.38316227 eV
energy without entropy = -373.39475808 energy(sigma->0) = -373.38702754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1974652E-01 (-0.1531567E-02)
number of electron 184.0000065 magnetization
augmentation part 6.0604040 magnetization
Broyden mixing:
rms(total) = 0.20899E-01 rms(broyden)= 0.20895E-01
rms(prec ) = 0.33791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
3.0887 2.5100 0.9656 1.1532 1.1532 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21470.50948895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44639405
PAW double counting = 18709.58932081 -18564.94136509
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2168.93107193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.36341575 eV
energy without entropy = -373.37501156 energy(sigma->0) = -373.36728102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6175239E-04 (-0.2033349E-02)
number of electron 184.0000065 magnetization
augmentation part 6.0562711 magnetization
Broyden mixing:
rms(total) = 0.14373E-01 rms(broyden)= 0.14365E-01
rms(prec ) = 0.21517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
3.2626 2.4957 1.2868 1.2868 1.0333 1.0333 0.9237 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21490.52546097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68976287
PAW double counting = 18685.24398296 -18540.56455606
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2149.18987817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.36335400 eV
energy without entropy = -373.37494981 energy(sigma->0) = -373.36721927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1201721E-01 (-0.8293991E-03)
number of electron 184.0000065 magnetization
augmentation part 6.0561274 magnetization
Broyden mixing:
rms(total) = 0.12602E-01 rms(broyden)= 0.12592E-01
rms(prec ) = 0.16948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
3.5496 2.4702 1.5960 1.1187 1.1187 1.1444 1.1444 0.9285 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21499.29159049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74286326
PAW double counting = 18671.18364340 -18526.49969567
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2140.49338707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.37537120 eV
energy without entropy = -373.38696701 energy(sigma->0) = -373.37923647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1036711E-01 (-0.2750533E-03)
number of electron 184.0000065 magnetization
augmentation part 6.0555488 magnetization
Broyden mixing:
rms(total) = 0.56330E-02 rms(broyden)= 0.56294E-02
rms(prec ) = 0.92086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
5.3484 2.5878 2.3631 1.0771 1.0771 1.0834 1.0834 1.0783 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21506.85435128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79617226
PAW double counting = 18666.40884311 -18521.72377898
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2132.99541880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.38573832 eV
energy without entropy = -373.39733413 energy(sigma->0) = -373.38960359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8600454E-02 (-0.1866566E-03)
number of electron 184.0000065 magnetization
augmentation part 6.0559203 magnetization
Broyden mixing:
rms(total) = 0.55572E-02 rms(broyden)= 0.55554E-02
rms(prec ) = 0.69144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7827
5.7731 2.7688 2.3965 1.1509 1.1509 1.2001 1.2001 1.0863 1.0863 0.9653
0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21513.63218653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82061981
PAW double counting = 18657.85151064 -18513.16127713
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2126.25580093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39433877 eV
energy without entropy = -373.40593458 energy(sigma->0) = -373.39820404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8537740E-02 (-0.1527762E-03)
number of electron 184.0000065 magnetization
augmentation part 6.0560324 magnetization
Broyden mixing:
rms(total) = 0.45400E-02 rms(broyden)= 0.45367E-02
rms(prec ) = 0.53700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7293
6.0415 2.8794 2.4079 1.1793 1.1793 1.1120 1.1120 1.1758 1.1758 1.0315
0.7286 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21515.47968707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81833258
PAW double counting = 18660.89071488 -18516.20122354
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.41380873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40287651 eV
energy without entropy = -373.41447232 energy(sigma->0) = -373.40674178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5057408E-02 (-0.2672583E-04)
number of electron 184.0000065 magnetization
augmentation part 6.0554103 magnetization
Broyden mixing:
rms(total) = 0.41239E-02 rms(broyden)= 0.41232E-02
rms(prec ) = 0.46946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
6.5814 3.4257 2.4277 2.2512 1.0202 1.0202 1.1813 1.1813 1.0264 1.0264
0.9093 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21516.17903920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81466385
PAW double counting = 18665.36874932 -18520.68047495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.71462831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40793392 eV
energy without entropy = -373.41952973 energy(sigma->0) = -373.41179919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6512256E-02 (-0.5694314E-04)
number of electron 184.0000065 magnetization
augmentation part 6.0553605 magnetization
Broyden mixing:
rms(total) = 0.16194E-02 rms(broyden)= 0.16187E-02
rms(prec ) = 0.19787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
7.3591 3.7866 2.4245 2.4245 1.0621 1.0621 1.1440 1.1440 1.0462 1.0462
0.9576 0.9576 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.09775772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80595174
PAW double counting = 18672.13830993 -18527.44948241
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.79426307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41444618 eV
energy without entropy = -373.42604199 energy(sigma->0) = -373.41831145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1822785E-02 (-0.1395659E-04)
number of electron 184.0000065 magnetization
augmentation part 6.0554767 magnetization
Broyden mixing:
rms(total) = 0.11366E-02 rms(broyden)= 0.11351E-02
rms(prec ) = 0.13872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
7.7781 4.0385 2.4617 2.4617 1.0484 1.0484 1.2404 1.2404 1.0720 1.0720
1.0361 1.0361 0.9451 0.8510 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.28443819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80129592
PAW double counting = 18671.94712771 -18527.25765931
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.60539046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41626896 eV
energy without entropy = -373.42786477 energy(sigma->0) = -373.42013423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1130175E-02 (-0.3806543E-05)
number of electron 184.0000065 magnetization
augmentation part 6.0554915 magnetization
Broyden mixing:
rms(total) = 0.64399E-03 rms(broyden)= 0.64382E-03
rms(prec ) = 0.84356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.9563 4.4927 2.5585 2.5585 1.0543 1.0543 1.5588 1.0767 1.0767 1.1949
1.0851 1.0851 1.0740 0.8910 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.33372549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79833142
PAW double counting = 18671.20071033 -18526.51094209
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.55456867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41739914 eV
energy without entropy = -373.42899495 energy(sigma->0) = -373.42126441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8180399E-03 (-0.3698248E-05)
number of electron 184.0000065 magnetization
augmentation part 6.0554408 magnetization
Broyden mixing:
rms(total) = 0.39729E-03 rms(broyden)= 0.39709E-03
rms(prec ) = 0.52542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
8.1110 5.3093 2.8279 2.6243 2.0657 1.0511 1.0511 1.2379 1.2379 1.0810
1.0810 1.0133 1.0133 0.9996 0.9996 0.8449 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.39841503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79798422
PAW double counting = 18670.81983471 -18526.13006746
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.49034898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41821718 eV
energy without entropy = -373.42981299 energy(sigma->0) = -373.42208245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4516650E-03 (-0.1746747E-05)
number of electron 184.0000065 magnetization
augmentation part 6.0554039 magnetization
Broyden mixing:
rms(total) = 0.21995E-03 rms(broyden)= 0.21987E-03
rms(prec ) = 0.29798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
8.3409 5.5129 3.1627 2.5371 2.3067 1.0560 1.0560 1.3809 1.1115 1.1115
1.2047 1.2047 1.0005 1.0005 0.9974 0.9127 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.45305523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79821576
PAW double counting = 18670.19200131 -18525.50239421
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.43623184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41866884 eV
energy without entropy = -373.43026465 energy(sigma->0) = -373.42253411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1725415E-03 (-0.6294213E-06)
number of electron 184.0000065 magnetization
augmentation part 6.0554368 magnetization
Broyden mixing:
rms(total) = 0.17315E-03 rms(broyden)= 0.17309E-03
rms(prec ) = 0.21367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
8.4020 5.9251 3.4887 2.5681 2.3939 2.1709 1.0532 1.0532 1.0895 1.0895
1.2118 1.2118 1.2412 1.0018 1.0018 0.9547 0.9547 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.48902224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79818758
PAW double counting = 18669.76552828 -18525.07589426
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.40043610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41884138 eV
energy without entropy = -373.43043719 energy(sigma->0) = -373.42270665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9580377E-04 (-0.3634774E-06)
number of electron 184.0000065 magnetization
augmentation part 6.0554475 magnetization
Broyden mixing:
rms(total) = 0.10940E-03 rms(broyden)= 0.10938E-03
rms(prec ) = 0.12822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0414
8.6259 6.2274 3.9355 2.5636 2.5636 2.1464 1.0547 1.0547 1.3790 1.1093
1.1093 1.2048 1.2048 1.0080 1.0080 1.0117 0.9501 0.9501 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.50942389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79810478
PAW double counting = 18669.76728885 -18525.07767891
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.38002338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41893719 eV
energy without entropy = -373.43053300 energy(sigma->0) = -373.42280246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2458018E-04 (-0.1461789E-06)
number of electron 184.0000065 magnetization
augmentation part 6.0554343 magnetization
Broyden mixing:
rms(total) = 0.67633E-04 rms(broyden)= 0.67602E-04
rms(prec ) = 0.81309E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
8.6372 6.3238 4.1446 2.6046 2.6046 2.0524 1.0548 1.0548 1.4342 1.4342
1.0869 1.0869 1.2531 1.2531 1.0343 1.0343 0.9419 0.9419 0.8858 0.8650
0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.52233501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79827293
PAW double counting = 18669.84339105 -18525.15379667
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36728943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41896177 eV
energy without entropy = -373.43055758 energy(sigma->0) = -373.42282704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1672291E-04 (-0.8087202E-07)
number of electron 184.0000065 magnetization
augmentation part 6.0554211 magnetization
Broyden mixing:
rms(total) = 0.59789E-04 rms(broyden)= 0.59762E-04
rms(prec ) = 0.67589E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0580
8.7106 6.8396 4.5132 2.7948 2.5763 2.3300 1.0544 1.0544 1.4348 1.4348
1.1254 1.1254 1.2352 1.2352 1.1347 1.1347 0.9763 0.9763 0.9347 0.9347
0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.52599229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79834503
PAW double counting = 18669.93184821 -18525.24224992
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36372489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41897849 eV
energy without entropy = -373.43057430 energy(sigma->0) = -373.42284376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8968496E-05 (-0.4257724E-07)
number of electron 184.0000065 magnetization
augmentation part 6.0554211 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15159.72949396
-Hartree energ DENC = -21517.52691994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79821983
PAW double counting = 18669.94533118 -18525.25570447
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36270942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41898746 eV
energy without entropy = -373.43058327 energy(sigma->0) = -373.42285273
--------------------------------------------------------------------------------------------------------
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 -57.5989 2 -57.3340 3 -57.9365 4 -57.6755 5 -57.3031
6 -58.1118 7 -92.9319 8 -93.5247 9 -93.2171 10 -93.0733
11 -92.6155 12 -93.4972 13 -93.3412 14 -93.2597 15 -92.5339
16 -93.0707 17 -79.3095 18 -79.3507 19 -80.3671 20 -80.1868
21 -79.1519 22 -79.7675 23 -80.8063 24 -80.3607 25 -71.9072
26 -72.2237 27 -71.7303 28 -72.1051 29 -72.7429 30 -72.2350
31 -41.7189 32 -41.6064 33 -43.3001 34 -41.1885 35 -41.1422
36 -41.3410 37 -41.6516 38 -41.6764 39 -41.6121 40 -45.0086
41 -44.8350 42 -39.8441 43 -40.1964 44 -39.6665 45 -39.6617
46 -39.5417 47 -39.8159 48 -42.9056 49 -43.0666 50 -43.2795
51 -43.5339 52 -41.5558 53 -41.1753 54 -42.5215 55 -40.6616
56 -44.6685 57 -40.7552 58 -42.2025 59 -42.1480 60 -42.1325
61 -45.0204 62 -44.3115 63 -39.7787 64 -40.3943 65 -39.3754
66 -39.2824 67 -40.2968 68 -39.7502 69 -43.4345 70 -43.3936
71 -42.9230 72 -43.0057
E-fermi : -2.7271 XC(G=0): -1.0264 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4016 2.00000
2 -25.0132 2.00000
3 -24.5208 2.00000
4 -24.4680 2.00000
5 -23.8452 2.00000
6 -23.7928 2.00000
7 -23.1349 2.00000
8 -22.9328 2.00000
9 -21.9608 2.00000
10 -20.9733 2.00000
11 -20.5129 2.00000
12 -20.3414 2.00000
13 -19.9032 2.00000
14 -19.2866 2.00000
15 -17.6528 2.00000
16 -17.1842 2.00000
17 -16.6451 2.00000
18 -16.5792 2.00000
19 -16.2819 2.00000
20 -16.2237 2.00000
21 -13.7980 2.00000
22 -13.5643 2.00000
23 -13.3755 2.00000
24 -13.0397 2.00000
25 -13.0206 2.00000
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--------------------------------------------------------------------------------------------------------
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
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13.538 18.001 0.002 0.004 -0.002 -0.005 -0.013 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4926.94440 4457.59408 5775.17854 735.61875 -395.96234 1307.98116
Hartree 6861.06064 6621.93894 8034.52920 622.43010 -340.77600 1204.04481
E(xc) -722.57789 -723.20320 -722.97167 0.49187 -0.36887 0.24596
Local -13771.81506-13071.46241-15781.71129 -1350.57774 712.52353 -2503.90559
n-local -61.47906 -58.37322 -59.08943 -2.21928 1.40221 -1.47971
augment 10.34454 9.45762 9.87223 -0.23247 1.27777 -0.28752
Kinetic 2743.21420 2735.29021 2730.68573 0.81282 32.37729 9.06199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5455070 -15.9952355 -0.7439390 6.3240526 10.4735843 15.6610984
in kB -0.2751307 -2.8474671 -0.1324358 1.1258060 1.8645044 2.7879841
external PRESSURE = -1.0850112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.543E+02 -.675E+02 -.314E+02 -.185E-12 0.000E+00 -.192E-12 -.542E+02 0.675E+02 0.313E+02 -.684E-05 -.884E-03 -.281E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49157 10.52393 4.94173 -0.093986 0.118626 0.045827
8.06099 7.92358 4.19256 0.110994 -0.007188 0.170533
4.15171 9.10705 3.45031 0.029571 -0.173264 0.045752
19.07629 12.92959 7.26576 1.576809 -4.356535 -0.447277
16.18239 11.64718 7.06973 7.640492 6.516957 9.963875
17.80464 15.52718 7.26436 -0.937885 0.982368 0.270536
8.09155 9.77102 4.30486 0.717466 0.362944 0.344844
5.10548 10.70447 3.72696 -0.415953 0.092571 -0.419948
10.87272 10.79053 5.49309 -1.055550 -2.204888 -0.462838
13.67256 9.51309 5.61916 0.417317 0.361432 0.173429
11.29357 8.42734 7.36749 -0.333660 -0.327501 -0.327190
18.05510 11.50332 6.49829 -1.703969 0.105698 -0.960793
19.12622 14.58918 6.55058 0.950802 -2.051191 0.498016
19.01198 8.38360 6.49038 -0.450434 1.531539 -1.176053
17.13164 6.44732 5.47006 -2.067188 -1.043716 -2.456274
16.90973 7.39476 8.37103 -0.209328 -1.588122 -1.274689
8.51209 10.48358 2.87194 -0.305164 0.010246 -0.149653
9.28223 10.12827 5.40518 1.370677 0.709566 0.199071
5.83358 11.20576 2.29023 0.697707 -0.702173 1.173759
4.02957 11.93425 4.10371 0.943777 0.060688 -0.371488
18.12461 11.62132 4.75195 0.790593 2.215431 1.543413
18.59413 9.95708 6.83946 0.043997 0.758377 0.316498
19.12516 14.25317 4.93607 -0.261311 0.786113 -0.859318
20.58739 15.21745 6.84843 1.512416 2.784305 1.468071
11.92857 9.50309 6.18129 1.388789 1.857282 -1.460084
10.41581 9.24783 8.59765 -0.115097 -0.756540 -0.401198
14.82496 11.03734 5.69296 -10.820114 -5.141299 -3.686711
17.62878 7.39538 6.72408 0.984046 1.306273 2.728232
17.96258 7.72950 9.64960 0.632643 0.051827 0.397806
18.13067 5.18703 4.88196 0.510287 -0.193584 -0.187697
6.14443 9.95196 5.82004 -0.017624 0.025225 -0.030841
6.72708 11.54591 5.29834 0.052769 -0.118954 -0.015435
7.73608 10.85566 2.39270 0.167436 -0.033870 0.039311
7.91519 7.47900 5.18698 -0.026807 -0.058668 0.014998
9.01879 7.55866 3.79736 0.035242 -0.005501 -0.024775
7.26873 7.58317 3.53295 -0.339621 -0.263890 -0.282496
3.35049 9.21975 2.69476 0.162469 0.010159 0.140023
3.68894 8.73968 4.38915 0.087567 0.081916 -0.202398
4.84087 8.31358 3.09512 -0.183903 0.163997 0.072616
5.30380 11.67070 1.65915 -0.750448 0.633255 -0.837610
3.19678 11.69990 4.50385 -0.727914 -0.227572 0.354962
11.25754 11.16274 4.09439 0.217274 -0.021403 0.231261
10.81546 11.94356 6.36416 -0.030113 0.638022 0.483111
14.33600 8.23359 6.39794 -0.651410 1.593701 -0.841279
13.67930 9.48527 4.16748 -0.199591 -0.856790 -0.780320
10.36435 7.46676 6.65954 0.127636 0.131461 0.378312
12.51844 7.76236 7.86658 -0.023969 -0.234000 0.362434
9.43973 9.49863 8.39674 0.602855 0.251395 0.538833
10.97655 9.78527 9.25017 -0.592560 0.364189 0.187291
15.24989 11.42369 4.88841 0.086870 0.982433 -1.475804
14.88419 11.48181 6.86535 -1.996797 1.763722 -1.352645
19.04752 12.80139 8.37333 -0.060989 0.284803 -0.488890
20.00304 12.20560 6.91997 -0.920830 2.069877 0.829770
18.51010 12.58093 4.53805 -0.925207 -2.208977 0.405299
16.06497 11.24531 8.19032 0.908879 1.242101 -1.305936
15.58448 11.00075 6.47126 2.933267 -4.460326 -1.684444
15.84631 12.85297 7.00682 1.146561 -2.850707 0.458891
17.80905 16.51089 6.80648 -0.387990 0.656445 -0.015511
17.86928 15.62357 8.35575 0.079513 -0.001054 -0.008324
16.88023 15.01014 7.02091 -0.539124 0.013119 -0.031373
19.34415 15.05197 4.41855 -0.012117 -0.327024 -0.308669
20.66195 16.01732 7.47474 -0.125322 -1.639923 -1.298412
19.38204 8.37449 5.01996 -0.033613 -0.262301 0.337393
20.18117 8.04970 7.28350 0.462632 -0.223821 0.515661
15.84021 5.81999 5.92805 0.187873 -0.014376 -0.024968
16.82446 7.29583 4.23269 0.239636 -0.288777 0.450540
15.80189 8.32978 8.39733 -0.434325 0.550151 0.162443
16.41635 5.96770 8.51588 0.069771 0.396529 0.081796
18.16985 8.69483 9.87384 0.111547 0.212984 0.141207
18.76971 7.12923 9.83158 -0.173055 0.130094 0.024891
18.87289 5.40205 4.21451 -0.113038 -0.041730 0.068443
18.41977 4.43574 5.50157 0.037827 -0.122156 0.032190
-----------------------------------------------------------------------------------
total drift: 0.022299 -0.004889 -0.021096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -373.4189874572 eV
energy without entropy= -373.4305832679 energy(sigma->0) = -373.42285273
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.180
2 0.674 1.518 0.018 2.209
3 0.670 1.492 0.017 2.179
4 0.676 1.444 0.012 2.132
5 0.708 1.454 0.018 2.180
6 0.678 1.553 0.018 2.249
7 0.670 0.963 0.334 1.967
8 0.671 0.949 0.310 1.931
9 0.677 0.924 0.226 1.827
10 0.672 0.887 0.166 1.725
11 0.682 0.994 0.247 1.922
12 0.653 0.865 0.282 1.799
13 0.685 1.044 0.382 2.112
14 0.677 0.970 0.273 1.920
15 0.682 1.018 0.276 1.976
16 0.684 0.987 0.236 1.907
17 1.245 2.944 0.010 4.200
18 1.236 2.941 0.005 4.181
19 1.240 2.965 0.010 4.216
20 1.244 2.951 0.011 4.206
21 1.254 2.862 0.008 4.124
22 1.231 2.962 0.004 4.197
23 1.248 2.951 0.011 4.210
24 1.248 2.936 0.010 4.193
25 0.975 2.154 0.006 3.134
26 0.955 2.243 0.013 3.212
27 1.020 2.201 0.016 3.237
28 0.979 2.232 0.007 3.217
29 0.965 2.247 0.014 3.226
30 0.967 2.235 0.014 3.216
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.165 0.002 0.000 0.168
37 0.160 0.002 0.000 0.162
38 0.160 0.002 0.000 0.162
39 0.160 0.002 0.000 0.162
40 0.162 0.007 0.000 0.169
41 0.160 0.006 0.000 0.167
42 0.149 0.001 0.000 0.150
43 0.157 0.001 0.000 0.158
44 0.134 0.000 0.000 0.135
45 0.155 0.001 0.000 0.156
46 0.149 0.001 0.000 0.150
47 0.153 0.001 0.000 0.154
48 0.156 0.004 0.000 0.160
49 0.160 0.004 0.000 0.165
50 0.165 0.005 0.000 0.169
51 0.119 0.005 0.000 0.124
52 0.156 0.002 0.000 0.158
53 0.140 0.002 0.000 0.141
54 0.131 0.004 0.000 0.135
55 0.143 0.002 0.000 0.144
56 0.172 0.011 0.000 0.183
57 0.137 0.001 0.000 0.138
58 0.165 0.002 0.000 0.167
59 0.160 0.002 0.000 0.163
60 0.163 0.002 0.000 0.165
61 0.153 0.006 0.000 0.159
62 0.141 0.004 0.000 0.146
63 0.149 0.001 0.000 0.150
64 0.157 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.148 0.001 0.000 0.148
67 0.156 0.001 0.000 0.157
68 0.149 0.001 0.000 0.150
69 0.162 0.004 0.000 0.166
70 0.159 0.004 0.000 0.163
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.50 2.97 91.57
total amount of memory used by VASP MPI-rank0 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 631.165
User time (sec): 560.669
System time (sec): 70.496
Elapsed time (sec): 633.792
Maximum memory used (kb): 1292840.
Average memory used (kb): N/A
Minor page faults: 381080
Major page faults: 0
Voluntary context switches: 11636