./iterations/neb0_image01_iter2_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 22:40:53
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.243 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.478- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202513880 0.529169490 0.305672760
0.254479700 0.399006240 0.256812060
0.124281310 0.457966880 0.206921650
0.657682690 0.636634910 0.507032950
0.561090020 0.578938520 0.508126620
0.607740260 0.773722720 0.506880300
0.256454730 0.492203830 0.263822040
0.155808050 0.537694050 0.224702110
0.347898520 0.541382200 0.339887800
0.437093200 0.476949600 0.340691370
0.362259020 0.424287590 0.464322790
0.618190200 0.572794550 0.459098160
0.655315160 0.723271170 0.462164680
0.648502740 0.420177820 0.455478360
0.583609400 0.318786140 0.385086240
0.578513080 0.364689780 0.580118800
0.269078810 0.525417680 0.166082200
0.296399600 0.512471000 0.334841020
0.180311600 0.563486950 0.130398500
0.120462710 0.598862290 0.251532070
0.615924610 0.581072640 0.349451870
0.637875990 0.498034600 0.483369290
0.650995040 0.712538810 0.351713630
0.702960850 0.764628250 0.477841720
0.382644820 0.478474730 0.381523560
0.333145680 0.462121670 0.549729550
0.459065260 0.556683800 0.346876510
0.603166190 0.367981070 0.473593470
0.613706240 0.383439770 0.667048680
0.618660890 0.256089310 0.347825280
0.190895490 0.500576560 0.364179490
0.210327960 0.580008010 0.329874680
0.243496590 0.545404170 0.135341160
0.249324090 0.376072120 0.322699800
0.286205620 0.380033680 0.230014540
0.227703770 0.381909990 0.212099570
0.097759040 0.464127780 0.156873170
0.108748450 0.440201570 0.269092530
0.146689060 0.418167940 0.183295380
0.161834040 0.586598940 0.087158200
0.092085860 0.586484760 0.277639690
0.364296860 0.561369950 0.249954680
0.346767190 0.600266960 0.400978780
0.461102880 0.424520700 0.393306890
0.439193040 0.459624370 0.243872950
0.330773490 0.375118490 0.424064590
0.401726050 0.390053560 0.503640310
0.301522480 0.478581530 0.538796000
0.349169370 0.492485930 0.593761710
0.481923180 0.571597990 0.300816740
0.464881990 0.578808040 0.406839620
0.653543140 0.638175090 0.580108850
0.691743350 0.617810280 0.494572980
0.628223770 0.623435590 0.327648890
0.561270590 0.568963530 0.580272790
0.539009380 0.541992960 0.476349620
0.546669240 0.628912150 0.497309300
0.606994220 0.824161170 0.477508360
0.609804890 0.779247030 0.579811150
0.575678390 0.749554760 0.491679730
0.659046440 0.749914070 0.313760520
0.703290530 0.799678310 0.522457930
0.660048680 0.415111060 0.358746860
0.687679810 0.399791310 0.510262390
0.541840440 0.286750110 0.417976460
0.575453830 0.361635080 0.305508790
0.541323770 0.414080010 0.586278680
0.561290310 0.295287770 0.591805140
0.620292400 0.432030930 0.682011480
0.640720270 0.354330670 0.680138400
0.643280700 0.267138780 0.303577540
0.628217000 0.218311180 0.389075740
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)
0.20251388 0.52916949 0.30567276
0.25447970 0.39900624 0.25681206
0.12428131 0.45796688 0.20692165
0.65768269 0.63663491 0.50703295
0.56109002 0.57893852 0.50812662
0.60774026 0.77372272 0.50688030
0.25645473 0.49220383 0.26382204
0.15580805 0.53769405 0.22470211
0.34789852 0.54138220 0.33988780
0.43709320 0.47694960 0.34069137
0.36225902 0.42428759 0.46432279
0.61819020 0.57279455 0.45909816
0.65531516 0.72327117 0.46216468
0.64850274 0.42017782 0.45547836
0.58360940 0.31878614 0.38508624
0.57851308 0.36468978 0.58011880
0.26907881 0.52541768 0.16608220
0.29639960 0.51247100 0.33484102
0.18031160 0.56348695 0.13039850
0.12046271 0.59886229 0.25153207
0.61592461 0.58107264 0.34945187
0.63787599 0.49803460 0.48336929
0.65099504 0.71253881 0.35171363
0.70296085 0.76462825 0.47784172
0.38264482 0.47847473 0.38152356
0.33314568 0.46212167 0.54972955
0.45906526 0.55668380 0.34687651
0.60316619 0.36798107 0.47359347
0.61370624 0.38343977 0.66704868
0.61866089 0.25608931 0.34782528
0.19089549 0.50057656 0.36417949
0.21032796 0.58000801 0.32987468
0.24349659 0.54540417 0.13534116
0.24932409 0.37607212 0.32269980
0.28620562 0.38003368 0.23001454
0.22770377 0.38190999 0.21209957
0.09775904 0.46412778 0.15687317
0.10874845 0.44020157 0.26909253
0.14668906 0.41816794 0.18329538
0.16183404 0.58659894 0.08715820
0.09208586 0.58648476 0.27763969
0.36429686 0.56136995 0.24995468
0.34676719 0.60026696 0.40097878
0.46110288 0.42452070 0.39330689
0.43919304 0.45962437 0.24387295
0.33077349 0.37511849 0.42406459
0.40172605 0.39005356 0.50364031
0.30152248 0.47858153 0.53879600
0.34916937 0.49248593 0.59376171
0.48192318 0.57159799 0.30081674
0.46488199 0.57880804 0.40683962
0.65354314 0.63817509 0.58010885
0.69174335 0.61781028 0.49457298
0.62822377 0.62343559 0.32764889
0.56127059 0.56896353 0.58027279
0.53900938 0.54199296 0.47634962
0.54666924 0.62891215 0.49730930
0.60699422 0.82416117 0.47750836
0.60980489 0.77924703 0.57981115
0.57567839 0.74955476 0.49167973
0.65904644 0.74991407 0.31376052
0.70329053 0.79967831 0.52245793
0.66004868 0.41511106 0.35874686
0.68767981 0.39979131 0.51026239
0.54184044 0.28675011 0.41797646
0.57545383 0.36163508 0.30550879
0.54132377 0.41408001 0.58627868
0.56129031 0.29528777 0.59180514
0.62029240 0.43203093 0.68201148
0.64072027 0.35433067 0.68013840
0.64328070 0.26713878 0.30357754
0.62821700 0.21831118 0.38907574
position of ions in cartesian coordinates (Angst):
6.07541640 10.58338980 4.58509140
7.63439100 7.98012480 3.85218090
3.72843930 9.15933760 3.10382475
19.73048070 12.73269820 7.60549425
16.83270060 11.57877040 7.62189930
18.23220780 15.47445440 7.60320450
7.69364190 9.84407660 3.95733060
4.67424150 10.75388100 3.37053165
10.43695560 10.82764400 5.09831700
13.11279600 9.53899200 5.11037055
10.86777060 8.48575180 6.96484185
18.54570600 11.45589100 6.88647240
19.65945480 14.46542340 6.93247020
19.45508220 8.40355640 6.83217540
17.50828200 6.37572280 5.77629360
17.35539240 7.29379560 8.70178200
8.07236430 10.50835360 2.49123300
8.89198800 10.24942000 5.02261530
5.40934800 11.26973900 1.95597750
3.61388130 11.97724580 3.77298105
18.47773830 11.62145280 5.24177805
19.13627970 9.96069200 7.25053935
19.52985120 14.25077620 5.27570445
21.08882550 15.29256500 7.16762580
11.47934460 9.56949460 5.72285340
9.99437040 9.24243340 8.24594325
13.77195780 11.13367600 5.20314765
18.09498570 7.35962140 7.10390205
18.41118720 7.66879540 10.00573020
18.55982670 5.12178620 5.21737920
5.72686470 10.01153120 5.46269235
6.30983880 11.60016020 4.94812020
7.30489770 10.90808340 2.03011740
7.47972270 7.52144240 4.84049700
8.58616860 7.60067360 3.45021810
6.83111310 7.63819980 3.18149355
2.93277120 9.28255560 2.35309755
3.26245350 8.80403140 4.03638795
4.40067180 8.36335880 2.74943070
4.85502120 11.73197880 1.30737300
2.76257580 11.72969520 4.16459535
10.92890580 11.22739900 3.74932020
10.40301570 12.00533920 6.01468170
13.83308640 8.49041400 5.89960335
13.17579120 9.19248740 3.65809425
9.92320470 7.50236980 6.36096885
12.05178150 7.80107120 7.55460465
9.04567440 9.57163060 8.08194000
10.47508110 9.84971860 8.90642565
14.45769540 11.43195980 4.51225110
13.94645970 11.57616080 6.10259430
19.60629420 12.76350180 8.70163275
20.75230050 12.35620560 7.41859470
18.84671310 12.46871180 4.91473335
16.83811770 11.37927060 8.70409185
16.17028140 10.83985920 7.14524430
16.40007720 12.57824300 7.45963950
18.20982660 16.48322340 7.16262540
18.29414670 15.58494060 8.69716725
17.27035170 14.99109520 7.37519595
19.77139320 14.99828140 4.70640780
21.09871590 15.99356620 7.83686895
19.80146040 8.30222120 5.38120290
20.63039430 7.99582620 7.65393585
16.25521320 5.73500220 6.26964690
17.26361490 7.23270160 4.58263185
16.23971310 8.28160020 8.79418020
16.83870930 5.90575540 8.87707710
18.60877200 8.64061860 10.23017220
19.22160810 7.08661340 10.20207600
19.29842100 5.34277560 4.55366310
18.84651000 4.36622360 5.83613610
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2378
Maximum index for augmentation-charges 1421 (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) : 0.1447195E+04 (-0.4419348E+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 = 13801.40906867
-Hartree energ DENC = -19320.12919766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72172083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02421349
eigenvalues EBANDS = -1103.68054908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.19520843 eV
energy without entropy = 1447.17099494 energy(sigma->0) = 1447.18713727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223050E+04 (-0.1145897E+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 = 13801.40906867
-Hartree energ DENC = -19320.12919766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72172083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03573985
eigenvalues EBANDS = -2326.74241852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14486536 eV
energy without entropy = 224.10912551 energy(sigma->0) = 224.13295207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872273E+03 (-0.5837941E+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 = 13801.40906867
-Hartree energ DENC = -19320.12919766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72172083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03447017
eigenvalues EBANDS = -2913.96843328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08241909 eV
energy without entropy = -363.11688926 energy(sigma->0) = -363.09390915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042832E+02 (-0.7015310E+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 = 13801.40906867
-Hartree energ DENC = -19320.12919766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72172083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928562
eigenvalues EBANDS = -2984.40156456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51073492 eV
energy without entropy = -433.55002053 energy(sigma->0) = -433.52383012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571968E+01 (-0.1569473E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2860741 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -19320.12919766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72172083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946420
eigenvalues EBANDS = -2985.97371095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08270272 eV
energy without entropy = -435.12216692 energy(sigma->0) = -435.09585746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598096E+02 (-0.1480561E+02)
number of electron 184.0000052 magnetization
augmentation part 6.3921080 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -19748.90203127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03481123
PAW double counting = 10121.24362739 -9975.75167410
entropy T*S EENTRO = 0.04877531
eigenvalues EBANDS = -2531.42602764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10174481 eV
energy without entropy = -389.15052012 energy(sigma->0) = -389.11800325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471574E+01 (-0.1360342E+01)
number of electron 184.0000049 magnetization
augmentation part 6.0994819 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -19891.73472966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25337791
PAW double counting = 15013.38126053 -14868.60915496
entropy T*S EENTRO = 0.02762396
eigenvalues EBANDS = -2392.59932275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63017070 eV
energy without entropy = -385.65779467 energy(sigma->0) = -385.63937869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478567E+01 (-0.2118924E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1960474 magnetization
Broyden mixing:
rms(total) = 0.43340E+00 rms(broyden)= 0.43332E+00
rms(prec ) = 0.45301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2733 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -19964.83657927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24070097
PAW double counting = 17227.86489959 -17083.30234095
entropy T*S EENTRO = 0.04013873
eigenvalues EBANDS = -2321.80919678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15160345 eV
energy without entropy = -384.19174218 energy(sigma->0) = -384.16498303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5415276E+00 (-0.1760847E+00)
number of electron 184.0000050 magnetization
augmentation part 6.1675468 magnetization
Broyden mixing:
rms(total) = 0.13851E+00 rms(broyden)= 0.13834E+00
rms(prec ) = 0.15703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.2890 1.0840 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20047.65376915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44950584
PAW double counting = 18915.14028193 -18770.88696566
entropy T*S EENTRO = 0.02377373
eigenvalues EBANDS = -2242.33367679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61007583 eV
energy without entropy = -383.63384956 energy(sigma->0) = -383.61800041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6983770E-01 (-0.2948987E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1598732 magnetization
Broyden mixing:
rms(total) = 0.10508E+00 rms(broyden)= 0.10489E+00
rms(prec ) = 0.12200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.3093 1.0819 1.0399 0.7601 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20063.73233149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86482255
PAW double counting = 18974.16885234 -18829.88477448
entropy T*S EENTRO = 0.03393131
eigenvalues EBANDS = -2226.64151262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54023812 eV
energy without entropy = -383.57416943 energy(sigma->0) = -383.55154856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2129527E-01 (-0.2851731E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1551176 magnetization
Broyden mixing:
rms(total) = 0.99219E-01 rms(broyden)= 0.99020E-01
rms(prec ) = 0.11668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.2466 1.3294 1.0911 1.0911 0.9064 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20072.87480724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07743539
PAW double counting = 18999.15790150 -18854.85002959
entropy T*S EENTRO = 0.03905534
eigenvalues EBANDS = -2217.71927252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51894285 eV
energy without entropy = -383.55799819 energy(sigma->0) = -383.53196130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2727489E-01 (-0.2231917E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1587838 magnetization
Broyden mixing:
rms(total) = 0.89493E-01 rms(broyden)= 0.89228E-01
rms(prec ) = 0.10296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.0927 1.8435 1.0618 1.0618 0.7404 0.7404 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20087.41139214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30117881
PAW double counting = 18981.14924995 -18836.78365455
entropy T*S EENTRO = 0.04550188
eigenvalues EBANDS = -2203.44332618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49166796 eV
energy without entropy = -383.53716983 energy(sigma->0) = -383.50683525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1552409E-01 (-0.1726318E-01)
number of electron 184.0000050 magnetization
augmentation part 6.1537762 magnetization
Broyden mixing:
rms(total) = 0.67801E-01 rms(broyden)= 0.67519E-01
rms(prec ) = 0.80597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.1355 2.1355 1.0981 1.0981 0.7475 0.7475 0.4463 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20097.19864892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48352013
PAW double counting = 18973.20485662 -18828.81667492
entropy T*S EENTRO = 0.04552250
eigenvalues EBANDS = -2193.84549356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47614387 eV
energy without entropy = -383.52166637 energy(sigma->0) = -383.49131804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1228841E-01 (-0.2273573E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1521863 magnetization
Broyden mixing:
rms(total) = 0.32903E-01 rms(broyden)= 0.32694E-01
rms(prec ) = 0.43715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.6209 2.6209 1.1021 1.1021 0.9008 0.9008 0.8679 0.3988 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20109.42789509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68757071
PAW double counting = 18966.94091310 -18822.52544932
entropy T*S EENTRO = 0.04358096
eigenvalues EBANDS = -2181.83335009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46385546 eV
energy without entropy = -383.50743642 energy(sigma->0) = -383.47838245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2486280E-02 (-0.1250858E-02)
number of electron 184.0000050 magnetization
augmentation part 6.1500235 magnetization
Broyden mixing:
rms(total) = 0.18795E-01 rms(broyden)= 0.18756E-01
rms(prec ) = 0.26351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.9943 2.5871 1.1454 1.1454 1.0947 0.9349 0.9349 0.6112 0.4120 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20127.98331978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95765868
PAW double counting = 18943.20851070 -18798.75632155
entropy T*S EENTRO = 0.04472535
eigenvalues EBANDS = -2163.58339685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46136918 eV
energy without entropy = -383.50609453 energy(sigma->0) = -383.47627763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6462122E-02 (-0.6340178E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1484295 magnetization
Broyden mixing:
rms(total) = 0.19332E-01 rms(broyden)= 0.19318E-01
rms(prec ) = 0.24456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.4827 2.5393 1.2244 1.2244 0.9945 0.9945 0.9296 0.7903 0.7903 0.4043
0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20136.36925831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04684524
PAW double counting = 18927.83499988 -18783.37607738
entropy T*S EENTRO = 0.04675527
eigenvalues EBANDS = -2155.30187028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46783130 eV
energy without entropy = -383.51458657 energy(sigma->0) = -383.48341639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8405633E-02 (-0.2846321E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1480727 magnetization
Broyden mixing:
rms(total) = 0.16670E-01 rms(broyden)= 0.16607E-01
rms(prec ) = 0.20264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
3.7533 2.5106 1.2627 1.2627 1.2212 1.0231 1.0231 0.7614 0.7614 0.6380
0.4079 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20143.78569277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09725313
PAW double counting = 18910.05827142 -18765.59102281
entropy T*S EENTRO = 0.04926864
eigenvalues EBANDS = -2147.95508880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47623694 eV
energy without entropy = -383.52550557 energy(sigma->0) = -383.49265981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6733029E-02 (-0.2626010E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1475035 magnetization
Broyden mixing:
rms(total) = 0.13304E-01 rms(broyden)= 0.13281E-01
rms(prec ) = 0.16136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
3.8010 2.5348 1.4617 1.4617 1.0619 1.0619 0.9889 0.9889 0.8398 0.8398
0.6123 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20148.05825480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12582642
PAW double counting = 18907.16955344 -18762.70263655
entropy T*S EENTRO = 0.05087577
eigenvalues EBANDS = -2143.71910852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48296997 eV
energy without entropy = -383.53384573 energy(sigma->0) = -383.49992855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6978567E-02 (-0.3151638E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1478979 magnetization
Broyden mixing:
rms(total) = 0.12912E-01 rms(broyden)= 0.12889E-01
rms(prec ) = 0.14723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
4.0696 2.5292 1.9629 1.1978 1.0250 1.0250 1.0169 1.0169 0.8113 0.8113
0.6358 0.6358 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20150.41239568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12596985
PAW double counting = 18909.62520177 -18765.15861476
entropy T*S EENTRO = 0.04974065
eigenvalues EBANDS = -2141.37062463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48994853 eV
energy without entropy = -383.53968918 energy(sigma->0) = -383.50652875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3407244E-02 (-0.1069115E-03)
number of electron 184.0000050 magnetization
augmentation part 6.1478473 magnetization
Broyden mixing:
rms(total) = 0.10173E-01 rms(broyden)= 0.10164E-01
rms(prec ) = 0.11439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
4.5558 2.5240 2.2874 0.9950 0.9950 1.1261 1.0883 1.0883 0.8708 0.8708
0.8102 0.8102 0.4074 0.4074 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20152.50759395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13829192
PAW double counting = 18909.49829884 -18765.03143261
entropy T*S EENTRO = 0.04989368
eigenvalues EBANDS = -2139.29158792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49335578 eV
energy without entropy = -383.54324946 energy(sigma->0) = -383.50998700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3315959E-02 (-0.8414433E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1477497 magnetization
Broyden mixing:
rms(total) = 0.10009E-01 rms(broyden)= 0.99917E-02
rms(prec ) = 0.11513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
5.1934 2.7708 2.3838 1.3295 1.2156 1.2156 1.0646 1.0646 0.8164 0.8164
0.8061 0.8061 0.4075 0.4075 0.6493 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20154.38948254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14873987
PAW double counting = 18909.19447977 -18764.72728413
entropy T*S EENTRO = 0.05040584
eigenvalues EBANDS = -2137.42430481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49667174 eV
energy without entropy = -383.54707758 energy(sigma->0) = -383.51347368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5577145E-02 (-0.9664755E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1474666 magnetization
Broyden mixing:
rms(total) = 0.55644E-02 rms(broyden)= 0.55302E-02
rms(prec ) = 0.63969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
5.8459 2.7999 2.4011 1.3991 1.3355 1.3355 0.8929 0.8929 0.9918 0.9918
0.9103 0.9103 0.4074 0.4074 0.6026 0.6161 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20156.01970670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14815423
PAW double counting = 18911.56359395 -18767.09600226
entropy T*S EENTRO = 0.04977157
eigenvalues EBANDS = -2135.79883394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50224888 eV
energy without entropy = -383.55202045 energy(sigma->0) = -383.51883940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3120485E-02 (-0.1958846E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1475033 magnetization
Broyden mixing:
rms(total) = 0.35758E-02 rms(broyden)= 0.35746E-02
rms(prec ) = 0.41888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
6.4548 3.0774 2.4226 1.2611 1.2611 1.2875 1.2484 1.2484 1.0098 1.0098
0.8078 0.8078 0.8401 0.4075 0.4075 0.6702 0.6702 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20156.83417959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14689039
PAW double counting = 18912.39776753 -18767.92926056
entropy T*S EENTRO = 0.04987416
eigenvalues EBANDS = -2134.98723557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50536937 eV
energy without entropy = -383.55524353 energy(sigma->0) = -383.52199409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3134289E-02 (-0.1502264E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1474785 magnetization
Broyden mixing:
rms(total) = 0.24714E-02 rms(broyden)= 0.24653E-02
rms(prec ) = 0.28479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
6.9472 3.2340 2.3895 2.3895 1.3864 1.3864 0.8442 0.8442 1.2126 1.0764
1.0764 0.8976 0.8976 0.8062 0.4075 0.4075 0.6101 0.6370 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20157.49156143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14450574
PAW double counting = 18914.30802915 -18769.83898406
entropy T*S EENTRO = 0.04991752
eigenvalues EBANDS = -2134.33118484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50850365 eV
energy without entropy = -383.55842118 energy(sigma->0) = -383.52514283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2536218E-02 (-0.2641683E-04)
number of electron 184.0000050 magnetization
augmentation part 6.1476561 magnetization
Broyden mixing:
rms(total) = 0.39173E-02 rms(broyden)= 0.39068E-02
rms(prec ) = 0.43543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.5141 3.5024 2.3117 2.3117 1.3104 1.3104 1.2903 0.8247 0.8247 0.9757
0.9757 1.0271 1.0271 0.4075 0.4075 0.6888 0.6888 0.7508 0.7508 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20157.76700596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13977046
PAW double counting = 18914.97468814 -18770.50454231
entropy T*S EENTRO = 0.05024844
eigenvalues EBANDS = -2134.05497291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51103987 eV
energy without entropy = -383.56128832 energy(sigma->0) = -383.52778935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5817356E-03 (-0.4146833E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1474984 magnetization
Broyden mixing:
rms(total) = 0.18049E-02 rms(broyden)= 0.17994E-02
rms(prec ) = 0.19891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
7.6782 3.8119 2.4349 2.4349 1.3481 1.3481 1.3950 0.8148 0.8148 1.1892
1.0271 1.0271 0.9966 0.8457 0.8457 0.4075 0.4075 0.6503 0.6503 0.7387
0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20157.91876880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13915106
PAW double counting = 18914.90767655 -18770.43782637
entropy T*S EENTRO = 0.05014187
eigenvalues EBANDS = -2133.90277019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51162161 eV
energy without entropy = -383.56176348 energy(sigma->0) = -383.52833557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8310232E-03 (-0.6396027E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1473718 magnetization
Broyden mixing:
rms(total) = 0.67476E-03 rms(broyden)= 0.66747E-03
rms(prec ) = 0.81291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
7.7329 4.4026 2.4053 2.4053 1.6807 1.3697 1.3697 1.0833 1.0833 1.1502
1.1502 0.8183 0.8183 0.8779 0.8779 0.4075 0.4075 0.6523 0.6523 0.7348
0.7348 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20157.96131739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13767627
PAW double counting = 18915.15399032 -18770.68441588
entropy T*S EENTRO = 0.05001924
eigenvalues EBANDS = -2133.85917946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51245263 eV
energy without entropy = -383.56247187 energy(sigma->0) = -383.52912571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4107060E-03 (-0.1459224E-05)
number of electron 184.0000050 magnetization
augmentation part 6.1473679 magnetization
Broyden mixing:
rms(total) = 0.68270E-03 rms(broyden)= 0.68161E-03
rms(prec ) = 0.77950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
8.1522 4.6579 2.5556 2.5556 1.8105 1.5275 1.3339 1.3339 1.0858 1.0858
0.8153 0.8153 0.8988 0.8988 0.9921 0.9921 0.4075 0.4075 0.6539 0.6539
0.7490 0.7490 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20157.99647003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13705770
PAW double counting = 18915.48701339 -18771.01766727
entropy T*S EENTRO = 0.04999183
eigenvalues EBANDS = -2133.82356323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51286334 eV
energy without entropy = -383.56285517 energy(sigma->0) = -383.52952728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2512005E-03 (-0.8849998E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473721 magnetization
Broyden mixing:
rms(total) = 0.55904E-03 rms(broyden)= 0.55793E-03
rms(prec ) = 0.62160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
8.2414 4.9951 2.6023 2.6023 1.9337 1.9337 1.3498 1.3498 0.8192 0.8192
0.9984 0.9984 1.0554 1.0554 0.9413 0.9413 0.4075 0.4075 0.9003 0.7940
0.7940 0.6554 0.6554 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.04068589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13673782
PAW double counting = 18914.86401161 -18770.39465688
entropy T*S EENTRO = 0.05000674
eigenvalues EBANDS = -2133.77930221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51311454 eV
energy without entropy = -383.56312128 energy(sigma->0) = -383.52978345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1436803E-03 (-0.9310351E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473990 magnetization
Broyden mixing:
rms(total) = 0.35388E-03 rms(broyden)= 0.35190E-03
rms(prec ) = 0.40319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
8.3707 5.6491 2.6762 2.6762 2.4824 2.0258 1.3441 1.3441 1.1079 1.1079
0.8191 0.8191 1.1209 1.1209 0.9223 0.9223 0.9417 0.9417 0.4075 0.4075
0.7629 0.7629 0.6546 0.6546 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.06335471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13679057
PAW double counting = 18914.65965802 -18770.19030979
entropy T*S EENTRO = 0.05004990
eigenvalues EBANDS = -2133.75686648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51325822 eV
energy without entropy = -383.56330812 energy(sigma->0) = -383.52994152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8504924E-04 (-0.3982278E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473838 magnetization
Broyden mixing:
rms(total) = 0.20955E-03 rms(broyden)= 0.20938E-03
rms(prec ) = 0.23336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
8.5579 5.8510 3.0503 2.4921 2.1871 2.1871 1.3491 1.3491 1.3269 1.3269
0.8193 0.8193 1.0198 1.0198 0.9279 0.9279 0.9966 0.9966 0.4075 0.4075
0.8961 0.6553 0.6553 0.7469 0.7469 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.07782511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13679367
PAW double counting = 18914.74528082 -18770.27600185
entropy T*S EENTRO = 0.05003458
eigenvalues EBANDS = -2133.74239965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51334327 eV
energy without entropy = -383.56337785 energy(sigma->0) = -383.53002146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2478585E-04 (-0.1336997E-06)
number of electron 184.0000050 magnetization
augmentation part 6.1473862 magnetization
Broyden mixing:
rms(total) = 0.10430E-03 rms(broyden)= 0.10389E-03
rms(prec ) = 0.12130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
8.5496 5.9743 3.0080 2.4932 2.4932 2.5499 1.3569 1.3569 1.3654 1.3654
1.0772 1.0772 0.8193 0.8193 0.8994 0.8994 1.0023 1.0023 0.4075 0.4075
0.8942 0.8942 0.6549 0.6549 0.7799 0.7799 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.08089168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13671595
PAW double counting = 18914.74600003 -18770.27666127
entropy T*S EENTRO = 0.05003052
eigenvalues EBANDS = -2133.73933587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51336805 eV
energy without entropy = -383.56339858 energy(sigma->0) = -383.53004489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2255641E-04 (-0.8218236E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473888 magnetization
Broyden mixing:
rms(total) = 0.84088E-04 rms(broyden)= 0.83817E-04
rms(prec ) = 0.97210E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.7681 6.3412 3.6995 2.5568 2.3942 2.3942 1.5752 1.5752 1.3382 1.3382
0.8193 0.8193 1.2450 1.0878 1.0878 0.9084 0.9084 0.4075 0.4075 0.9744
0.9744 0.6550 0.6550 0.8348 0.8348 0.7733 0.7733 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.08204682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13663727
PAW double counting = 18914.77276914 -18770.30341327
entropy T*S EENTRO = 0.05003222
eigenvalues EBANDS = -2133.73814342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51339061 eV
energy without entropy = -383.56342283 energy(sigma->0) = -383.53006802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1384890E-04 (-0.6662240E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473913 magnetization
Broyden mixing:
rms(total) = 0.70606E-04 rms(broyden)= 0.70566E-04
rms(prec ) = 0.76834E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.7799 6.4616 3.8156 2.4626 2.2885 2.2885 2.2278 1.3812 1.3812 1.3596
1.3596 0.8192 0.8192 1.0584 1.0584 1.0495 1.0495 0.9114 0.9114 0.4075
0.4075 0.9634 0.9634 0.6549 0.6549 0.8069 0.7682 0.7682 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.08948894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13669136
PAW double counting = 18914.71476004 -18770.24540682
entropy T*S EENTRO = 0.05002970
eigenvalues EBANDS = -2133.73076407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340446 eV
energy without entropy = -383.56343416 energy(sigma->0) = -383.53008103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4740687E-05 (-0.2597609E-07)
number of electron 184.0000050 magnetization
augmentation part 6.1473913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.40906867
-Hartree energ DENC = -20158.09103107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13670288
PAW double counting = 18914.68135357 -18770.21199062
entropy T*S EENTRO = 0.05003343
eigenvalues EBANDS = -2133.72925167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340920 eV
energy without entropy = -383.56344263 energy(sigma->0) = -383.53008701
--------------------------------------------------------------------------------------------------------
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 -57.5915 2 -57.4336 3 -57.9704 4 -57.6503 5 -57.5626
6 -58.0252 7 -93.0762 8 -93.5277 9 -93.0615 10 -92.7961
11 -92.7838 12 -93.1716 13 -93.5775 14 -93.1384 15 -92.8343
16 -92.8009 17 -79.3776 18 -79.7215 19 -80.4349 20 -80.2501
21 -79.4957 22 -79.8107 23 -80.5029 24 -80.2962 25 -71.9852
26 -72.2388 27 -72.2555 28 -71.9489 29 -72.1631 30 -72.3428
31 -41.7050 32 -41.6118 33 -43.4179 34 -41.2283 35 -41.1852
36 -41.2870 37 -41.7666 38 -41.8026 39 -41.7395 40 -44.7557
41 -44.6907 42 -39.7607 43 -39.7327 44 -39.6970 45 -39.7699
46 -39.7315 47 -39.8119 48 -42.9309 49 -42.9465 50 -42.9196
51 -42.9689 52 -41.7676 53 -41.6776 54 -43.5359 55 -41.3683
56 -41.3055 57 -41.4440 58 -41.8205 59 -41.8506 60 -41.7993
61 -44.8274 62 -44.7374 63 -39.9216 64 -39.8501 65 -39.8546
66 -39.8394 67 -39.7512 68 -39.8085 69 -42.9196 70 -42.9268
71 -43.0480 72 -43.0615
E-fermi : -5.1939 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0644 2.00000
2 -25.0099 2.00000
3 -24.5139 2.00000
4 -24.4537 2.00000
5 -24.1540 2.00000
6 -24.0712 2.00000
7 -23.6446 2.00000
8 -23.5386 2.00000
9 -20.5278 2.00000
10 -20.5115 2.00000
11 -20.3433 2.00000
12 -20.3252 2.00000
13 -19.5597 2.00000
14 -19.5416 2.00000
15 -17.2967 2.00000
16 -17.2322 2.00000
17 -16.7991 2.00000
18 -16.7050 2.00000
19 -16.3904 2.00000
20 -16.2818 2.00000
21 -13.7130 2.00000
22 -13.5972 2.00000
23 -13.3717 2.00000
24 -13.2344 2.00000
25 -12.8119 2.00000
26 -12.7735 2.00000
27 -12.5629 2.00000
28 -12.5144 2.00000
29 -12.2669 2.00000
30 -12.1390 2.00000
31 -11.7052 2.00000
32 -11.6275 2.00000
33 -11.4527 2.00000
34 -11.3656 2.00000
35 -11.3224 2.00000
36 -11.3170 2.00000
37 -10.5653 2.00000
38 -10.5208 2.00000
39 -10.2449 2.00000
40 -10.1785 2.00000
41 -10.0089 2.00000
42 -9.9275 2.00000
43 -9.8533 2.00000
44 -9.7871 2.00000
45 -9.6622 2.00000
46 -9.6318 2.00000
47 -9.5581 2.00000
48 -9.4855 2.00000
49 -9.4581 2.00000
50 -9.3897 2.00000
51 -9.2725 2.00000
52 -9.1714 2.00000
53 -9.1613 2.00000
54 -9.1002 2.00000
55 -9.0872 2.00000
56 -8.9525 2.00000
57 -8.8006 2.00000
58 -8.7258 2.00000
59 -8.6500 2.00000
60 -8.6374 2.00000
61 -8.4753 2.00000
62 -8.4498 2.00000
63 -8.2265 2.00000
64 -8.1983 2.00000
65 -8.1069 2.00000
66 -8.0771 2.00000
67 -7.9326 2.00000
68 -7.9293 2.00000
69 -7.8633 2.00000
70 -7.7946 2.00000
71 -7.5328 2.00000
72 -7.4725 2.00000
73 -7.4281 2.00000
74 -7.3564 2.00000
75 -7.2004 2.00000
76 -7.1037 2.00000
77 -7.0789 2.00000
78 -7.0500 2.00000
79 -6.8759 2.00000
80 -6.8617 2.00000
81 -6.7672 2.00000
82 -6.7362 2.00000
83 -6.7065 2.00000
84 -6.5730 2.00000
85 -6.1008 2.00000
86 -6.0427 2.00000
87 -5.9610 2.00000
88 -5.9009 2.00001
89 -5.4039 2.05913
90 -5.4019 2.05754
91 -5.3514 1.97345
92 -5.3311 1.90987
93 -0.8349 -0.00000
94 -0.7686 -0.00000
95 -0.3737 -0.00000
96 -0.3482 -0.00000
97 -0.2088 -0.00000
98 -0.1099 -0.00000
99 -0.0663 -0.00000
100 -0.0434 -0.00000
101 0.1389 0.00000
102 0.2362 0.00000
103 0.2834 0.00000
104 0.3334 0.00000
105 0.3709 0.00000
106 0.4078 0.00000
107 0.5091 0.00000
108 0.5213 0.00000
109 0.5403 0.00000
110 0.5972 0.00000
111 0.6343 0.00000
112 0.6601 0.00000
113 0.6713 0.00000
114 0.6974 0.00000
115 0.7509 0.00000
116 0.7584 0.00000
117 0.7982 0.00000
118 0.8162 0.00000
119 0.8282 0.00000
120 0.8441 0.00000
121 0.9054 0.00000
122 0.9151 0.00000
123 0.9245 0.00000
124 1.0291 0.00000
125 1.0489 0.00000
126 1.0804 0.00000
127 1.0983 0.00000
128 1.1126 0.00000
129 1.1413 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.102 0.203 -0.038 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 5065.31364 3577.67703 5158.40551 589.54821 -453.28633 1367.34273
Hartree 7062.92812 5705.97478 7389.19212 491.14257 -380.25191 1324.19936
E(xc) -723.79976 -724.02166 -723.83885 0.28001 -0.29726 -0.11478
Local -14120.01738-11272.77745-14514.53971 -1072.64914 811.92654 -2693.38484
n-local -65.31368 -63.00425 -64.64409 0.02040 -0.27992 -1.18509
augment 10.95963 10.21528 10.06951 -0.36778 1.46718 -0.06345
Kinetic 2745.84991 2742.05240 2721.25758 -7.79838 20.66810 3.22433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3167746 -11.1211230 -11.3351900 0.1758909 -0.0535928 0.0182578
in kB -2.0146089 -1.9797790 -2.0178872 0.0313120 -0.0095406 0.0032503
external PRESSURE = -2.0040917 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.308E+02 -.107E+03 -.924E+02 0.294E+02 0.103E+03 -.117E+01 0.138E+01 0.329E+01 -.145E-04 0.202E-04 0.705E-04
0.522E+02 0.182E+03 0.274E+02 -.519E+02 -.179E+03 -.271E+02 -.305E+00 -.301E+01 -.269E+00 0.530E-04 -.829E-04 -.387E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.245E+00 -.503E-04 0.612E-05 -.884E-05
-.123E+03 -.278E+02 -.104E+03 0.121E+03 0.280E+02 0.102E+03 0.266E+01 -.184E+00 0.258E+01 -.123E-04 -.127E-04 -.218E-05
0.885E+02 -.527E+02 -.857E+02 -.857E+02 0.521E+02 0.844E+02 -.285E+01 0.546E+00 0.126E+01 -.109E-03 0.413E-04 -.322E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.221E+01 0.167E+01 0.125E+01 -.295E-04 -.563E-04 0.618E-04
0.785E+02 0.548E+02 -.141E+01 -.807E+02 -.567E+02 -.164E+00 0.215E+01 0.180E+01 0.157E+01 0.472E-04 -.110E-04 -.208E-04
0.112E+03 0.230E+02 -.221E+02 -.112E+03 -.259E+02 0.237E+02 0.149E+00 0.287E+01 -.162E+01 -.432E-04 0.292E-04 0.136E-04
-.317E+02 -.159E+03 0.261E+02 0.334E+02 0.161E+03 -.273E+02 -.164E+01 -.243E+01 0.117E+01 0.159E-03 0.148E-03 -.108E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.948E+02 -.740E+02 -.164E+01 0.983E+00 0.872E+00 0.334E-03 0.238E-03 -.392E-04
0.906E+01 0.162E+03 -.742E+02 -.924E+01 -.164E+03 0.755E+02 0.186E+00 0.216E+01 -.139E+01 0.227E-03 -.199E-03 -.209E-03
-.242E+02 -.478E+02 -.467E+02 0.224E+02 0.506E+02 0.470E+02 0.179E+01 -.275E+01 -.372E+00 -.429E-04 0.551E-04 -.676E-04
-.375E+02 -.868E+02 -.565E+02 0.354E+02 0.864E+02 0.591E+02 0.209E+01 0.422E+00 -.261E+01 -.122E-04 -.470E-04 0.483E-05
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.221E+01 0.148E+01 0.227E-04 -.177E-03 -.250E-03
0.600E+02 0.958E+02 0.863E+02 -.618E+02 -.961E+02 -.879E+02 0.180E+01 0.324E+00 0.159E+01 0.171E-03 -.151E-03 -.502E-04
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.996E+02 0.139E+01 0.195E+00 -.199E+01 -.237E-03 -.111E-03 -.615E-03
-.934E+02 -.656E+02 0.260E+03 0.129E+03 0.631E+02 -.270E+03 -.361E+02 0.249E+01 0.104E+02 0.115E-03 -.218E-04 -.929E-04
0.663E+02 -.558E+02 -.104E+03 -.732E+02 0.529E+02 0.122E+03 0.695E+01 0.285E+01 -.177E+02 0.774E-04 0.453E-04 -.663E-04
0.581E+02 -.111E+03 0.242E+03 -.244E+02 0.102E+03 -.241E+03 -.337E+02 0.875E+01 -.170E+01 -.267E-05 -.243E-04 -.945E-04
0.227E+03 -.228E+03 -.515E+02 -.211E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 -.397E-04 -.116E-04 0.102E-03
-.201E+02 0.263E+02 0.288E+03 0.492E+01 -.551E+02 -.307E+03 0.152E+02 0.288E+02 0.187E+02 -.190E-04 -.366E-04 -.706E-04
-.192E+03 0.456E+02 -.829E+02 0.198E+03 -.438E+02 0.976E+02 -.528E+01 -.179E+01 -.147E+02 0.343E-04 -.510E-04 -.278E-03
-.789E+02 -.116E+03 0.249E+03 0.681E+02 0.833E+02 -.254E+03 0.108E+02 0.327E+02 0.559E+01 -.677E-05 -.729E-04 -.899E-04
-.304E+03 -.170E+03 -.280E+02 0.330E+03 0.156E+03 0.469E+01 -.264E+02 0.140E+02 0.233E+02 -.116E-03 -.103E-03 0.258E-04
-.184E+02 0.487E+02 -.577E+01 0.183E+02 -.503E+02 0.612E+01 0.103E+00 0.165E+01 -.342E+00 0.403E-03 0.890E-04 -.204E-03
0.900E+02 0.405E+02 -.200E+03 -.888E+02 -.557E+02 0.203E+03 -.114E+01 0.152E+02 -.308E+01 0.742E-04 0.218E-03 -.657E-04
-.130E+02 -.121E+03 0.601E+02 -.751E+00 0.121E+03 -.648E+02 0.138E+02 -.227E+00 0.467E+01 -.112E-03 0.106E-03 -.126E-03
-.285E+02 0.124E+03 0.231E+00 0.274E+02 -.125E+03 0.213E+00 0.108E+01 0.643E+00 -.434E+00 0.838E-04 -.281E-03 -.501E-03
-.604E+02 0.765E+02 -.208E+03 0.471E+02 -.818E+02 0.214E+03 0.133E+02 0.528E+01 -.605E+01 0.223E-03 0.656E-04 -.469E-03
-.678E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.139E+02 0.119E+01 0.592E+01 -.352E-04 0.564E-04 0.365E-04
0.428E+02 0.277E+02 -.718E+02 -.444E+02 -.304E+02 0.760E+02 0.162E+01 0.269E+01 -.421E+01 -.164E-04 0.265E-05 0.331E-04
0.797E+01 -.737E+02 -.428E+02 -.684E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.352E-05 0.153E-04 0.238E-04
0.443E+02 -.461E+02 0.772E+02 -.505E+02 0.494E+02 -.812E+02 0.615E+01 -.333E+01 0.394E+01 0.820E-05 0.157E-05 -.253E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.228E+01 -.482E+01 0.976E-05 -.215E-04 -.142E-05
-.376E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.357E+02 -.466E+01 0.189E+01 0.197E+01 0.226E-04 -.253E-04 -.132E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.115E-04 -.229E-04 -.164E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.144E-04 0.323E-05 -.130E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.157E-04 0.251E-05 0.198E-04
0.186E+01 0.677E+02 0.277E+02 0.139E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.970E-07 -.747E-05 -.116E-04
0.631E+02 -.601E+02 0.932E+02 -.677E+02 0.641E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 -.253E-06 -.442E-05 -.200E-04
0.112E+03 0.326E+00 -.450E+02 -.119E+03 -.220E+01 0.483E+02 0.735E+01 0.187E+01 -.337E+01 0.693E-06 0.209E-05 0.179E-04
-.141E+02 -.342E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.864E+00 0.286E+01 0.521E-04 0.919E-05 0.585E-05
0.636E+01 -.624E+02 -.269E+02 -.642E+01 0.649E+02 0.288E+02 0.602E-01 -.244E+01 -.189E+01 0.387E-04 0.177E-04 -.147E-04
-.168E+02 0.409E+02 -.861E+01 0.183E+02 -.430E+02 0.102E+02 -.148E+01 0.214E+01 -.160E+01 0.115E-04 0.320E-04 -.310E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.580E+02 -.116E+00 0.728E+00 0.299E+01 0.329E-04 0.332E-04 0.412E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.221E+00 0.194E+01 0.205E+01 0.125E+01 0.230E-04 -.429E-04 -.449E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.611E-04 -.177E-04 -.416E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.214E+02 0.248E+02 0.675E+01 -.224E+01 0.112E+01 -.139E-03 0.686E-04 -.204E-04
-.198E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.828E+02 -.338E+01 -.420E+01 -.473E+01 0.844E-04 0.114E-03 0.915E-04
-.451E+02 -.385E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.477E+01 -.215E+01 0.493E+01 -.106E-03 -.442E-04 0.951E-04
-.566E+01 -.537E+02 -.599E+02 0.682E+01 0.569E+02 0.662E+02 -.116E+01 -.318E+01 -.634E+01 -.208E-04 -.633E-04 -.140E-03
-.194E+02 -.998E+01 -.855E+02 0.188E+02 0.101E+02 0.908E+02 0.552E+00 -.102E+00 -.523E+01 -.870E-05 0.888E-05 0.230E-05
-.926E+02 0.164E+02 -.779E+01 0.975E+02 -.182E+02 0.694E+01 -.489E+01 0.182E+01 0.844E+00 -.111E-04 -.500E-05 -.860E-05
-.350E+02 -.622E+02 0.741E+02 0.379E+02 0.691E+02 -.769E+02 -.297E+01 -.689E+01 0.288E+01 -.847E-06 -.330E-05 -.159E-04
0.162E+02 -.330E+01 -.799E+02 -.163E+02 0.231E+01 0.852E+02 0.238E-01 0.999E+00 -.528E+01 -.263E-04 0.280E-04 -.973E-05
0.465E+02 0.254E+02 0.761E+01 -.498E+02 -.290E+02 -.994E+01 0.326E+01 0.364E+01 0.233E+01 -.395E-04 0.945E-05 -.280E-04
0.424E+02 -.632E+02 -.930E+01 -.446E+02 0.680E+02 0.853E+01 0.214E+01 -.482E+01 0.775E+00 -.246E-04 -.853E-05 -.280E-05
0.115E+02 -.816E+02 0.139E+02 -.116E+02 0.865E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.586E-05 -.235E-04 0.142E-04
0.471E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.232E+00 -.558E+00 -.533E+01 -.792E-05 -.105E-04 0.276E-04
0.626E+02 -.139E+02 -.374E+00 -.674E+02 0.116E+02 -.731E+00 0.474E+01 0.232E+01 0.111E+01 -.726E-05 -.150E-04 0.120E-04
-.350E+02 -.886E+02 0.866E+02 0.371E+02 0.949E+02 -.916E+02 -.206E+01 -.627E+01 0.505E+01 -.396E-05 -.170E-04 -.207E-04
-.366E+02 -.901E+02 -.710E+02 0.369E+02 0.962E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.144E-04 -.258E-04 0.731E-05
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.726E+00 0.157E+00 0.298E+01 0.311E-05 -.316E-04 0.258E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.244E+01 0.842E+00 -.171E+01 0.243E-04 -.181E-04 -.748E-04
0.383E+02 0.423E+02 -.585E+00 -.410E+02 -.436E+02 0.156E+01 0.262E+01 0.134E+01 -.983E+00 0.418E-04 0.166E-07 -.345E-04
0.821E+01 0.481E+00 0.514E+02 -.875E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.190E-04 -.369E-04 0.368E-04
0.395E+02 -.361E+01 -.262E+02 -.418E+02 0.563E+01 0.264E+02 0.231E+01 -.201E+01 -.194E+00 -.564E-04 0.213E-04 -.755E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.391E+00 -.192E-04 -.365E-04 -.968E-04
-.273E+02 -.581E+02 -.546E+02 0.286E+02 0.650E+02 0.563E+02 -.133E+01 -.687E+01 -.167E+01 0.438E-04 0.203E-03 0.561E-05
-.749E+02 0.570E+02 -.445E+02 0.805E+02 -.612E+02 0.459E+02 -.567E+01 0.415E+01 -.147E+01 0.169E-03 -.110E-03 -.214E-04
-.695E+02 0.113E+02 0.645E+02 0.747E+02 -.979E+01 -.693E+02 -.515E+01 -.153E+01 0.478E+01 -.707E-04 -.566E-05 0.940E-04
-.344E+02 0.827E+02 -.332E+02 0.364E+02 -.881E+02 0.375E+02 -.195E+01 0.538E+01 -.431E+01 -.307E-04 0.104E-03 -.636E-04
-----------------------------------------------------------------------------------------------
0.391E+02 -.584E+02 -.318E+02 0.568E-13 -.384E-12 0.497E-13 -.391E+02 0.584E+02 0.318E+02 0.115E-02 -.253E-03 -.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07542 10.58339 4.58509 -0.007602 0.006648 0.002668
7.63439 7.98012 3.85218 -0.002383 0.007926 -0.000155
3.72844 9.15934 3.10382 -0.002915 0.004588 0.000371
19.73048 12.73270 7.60549 0.000191 -0.003784 -0.006341
16.83270 11.57877 7.62190 -0.004041 -0.002580 0.012086
18.23221 15.47445 7.60320 0.002787 0.010711 0.001747
7.69364 9.84408 3.95733 -0.015651 -0.003901 0.002536
4.67424 10.75388 3.37053 0.001682 -0.005558 -0.011032
10.43696 10.82764 5.09832 0.002506 0.014922 -0.006290
13.11280 9.53899 5.11037 0.003147 -0.006334 0.001711
10.86777 8.48575 6.96484 0.006856 -0.005566 -0.002664
18.54571 11.45589 6.88647 -0.003104 0.011620 0.000231
19.65945 14.46542 6.93247 0.014310 0.005180 -0.001455
19.45508 8.40356 6.83218 0.002687 0.005515 0.004530
17.50828 6.37572 5.77629 -0.008641 -0.002500 0.006952
17.35539 7.29380 8.70178 0.001082 -0.002129 -0.016654
8.07236 10.50835 2.49123 -0.010256 -0.006990 -0.005332
8.89199 10.24942 5.02262 0.015089 -0.007119 -0.004630
5.40935 11.26974 1.95598 0.000887 -0.003777 -0.004589
3.61388 11.97725 3.77298 -0.000618 -0.007396 0.011553
18.47774 11.62145 5.24178 0.004064 -0.005933 0.001821
19.13628 9.96069 7.25054 0.013090 -0.003693 0.007037
19.52985 14.25078 5.27570 0.019773 -0.005106 -0.004883
21.08883 15.29257 7.16763 -0.022709 0.004624 -0.001900
11.47934 9.56949 5.72285 0.008314 0.005497 -0.001201
9.99437 9.24243 8.24594 0.000996 -0.002740 0.002204
13.77196 11.13368 5.20315 0.004922 -0.009098 -0.010386
18.09499 7.35962 7.10390 -0.003836 0.001919 0.009752
18.41119 7.66880 10.00573 -0.003003 0.003262 0.005852
18.55983 5.12179 5.21738 -0.002406 -0.004764 0.004109
5.72686 10.01153 5.46269 0.002177 0.000157 -0.009125
6.30984 11.60016 4.94812 0.005844 0.000247 -0.006309
7.30490 10.90808 2.03012 0.004996 0.001502 -0.004150
7.47972 7.52144 4.84050 0.000644 -0.005497 -0.007298
8.58617 7.60067 3.45022 -0.000627 -0.009019 0.004637
6.83111 7.63820 3.18149 0.002332 0.001874 0.006589
2.93277 9.28256 2.35310 -0.001036 0.004684 -0.000844
3.26245 8.80403 4.03639 -0.002721 0.001873 0.003111
4.40067 8.36336 2.74943 0.000028 -0.001969 0.000496
4.85502 11.73198 1.30737 0.000349 -0.001915 0.006712
2.76258 11.72970 4.16460 0.004401 -0.001862 0.000963
10.92891 11.22740 3.74932 -0.004108 -0.002224 0.015733
10.40302 12.00534 6.01468 0.000746 -0.011286 -0.008627
13.83309 8.49041 5.89960 -0.006292 0.002886 -0.007876
13.17579 9.19249 3.65809 -0.000867 -0.000106 0.008130
9.92320 7.50237 6.36097 0.003450 0.003272 0.000332
12.05178 7.80107 7.55460 0.000639 -0.001617 -0.002719
9.04567 9.57163 8.08194 -0.001931 0.000889 0.001406
10.47508 9.84972 8.90643 -0.011542 -0.001990 -0.007095
14.45770 11.43196 4.51225 -0.007630 -0.002030 0.017721
13.94646 11.57616 6.10259 0.010578 0.005854 -0.001833
19.60629 12.76350 8.70163 0.004196 0.000858 0.001830
20.75230 12.35621 7.41859 -0.001606 0.011304 0.000914
18.84671 12.46871 4.91473 0.001358 0.005438 -0.004830
16.83812 11.37927 8.70409 -0.009194 0.004115 0.001025
16.17028 10.83986 7.14524 -0.001106 0.001415 0.004492
16.40008 12.57824 7.45964 -0.004076 -0.005173 0.001591
18.20983 16.48322 7.16263 -0.001577 -0.001091 -0.001103
18.29415 15.58494 8.69717 -0.001414 0.001603 0.004670
17.27035 14.99110 7.37520 -0.002719 0.002226 0.001307
19.77139 14.99828 4.70641 0.004648 0.003608 -0.004487
21.09872 15.99357 7.83687 0.000082 0.000292 -0.002239
19.80146 8.30222 5.38120 0.000184 0.000427 -0.001060
20.63039 7.99583 7.65394 0.005770 -0.001644 0.006495
16.25521 5.73500 6.26965 0.003661 0.007098 -0.003689
17.26361 7.23270 4.58263 -0.000903 0.000886 -0.001676
16.23971 8.28160 8.79418 -0.007571 -0.002064 0.002705
16.83871 5.90576 8.87708 0.001949 -0.010609 0.000015
18.60877 8.64062 10.23017 -0.001633 -0.000469 -0.003196
19.22161 7.08661 10.20208 0.005282 -0.000492 0.004247
19.29842 5.34278 4.55366 -0.001989 0.002736 -0.007581
18.84651 4.36622 5.83614 -0.007991 0.002370 -0.007032
-----------------------------------------------------------------------------------
total drift: -0.003062 -0.009745 -0.009872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5134091990 eV
energy without entropy= -383.5634426293 energy(sigma->0) = -383.53008701
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 717.092
User time (sec): 644.965
System time (sec): 72.127
Elapsed time (sec): 719.886
Maximum memory used (kb): 1305032.
Average memory used (kb): N/A
Minor page faults: 401299
Major page faults: 0
Voluntary context switches: 12914