iterations/neb0_image08_iter10_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:19:56
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.548 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.81
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.471 0.368- 45 1.46 44 1.50 25 1.71 27 1.75
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.67 5 1.81 4 1.85
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.99 12 1.67
22 0.619 0.501 0.453- 12 1.64 14 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.71 9 1.75 11 1.75
26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.72
27 0.471 0.555 0.367- 51 1.01 50 1.03 10 1.75
28 0.585 0.372 0.444- 14 1.73 16 1.76 15 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.50
45 0.458 0.456 0.273- 10 1.46
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.01
49 0.368 0.489 0.624- 26 1.01
50 0.499 0.568 0.331- 27 1.03
51 0.476 0.576 0.427- 27 1.01
52 0.635 0.642 0.550- 4 1.10
53 0.673 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.99
55 0.544 0.573 0.556- 5 1.09
56 0.530 0.543 0.455- 5 1.09
57 0.529 0.631 0.469- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.436 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.01
72 0.610 0.222 0.359- 30 1.01
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)
0.221013220 0.525812010 0.335661820
0.272988970 0.395626680 0.286785650
0.142775360 0.454567270 0.236910680
0.639621750 0.640235560 0.476850810
0.547679000 0.584906300 0.484946650
0.589259600 0.777144750 0.476884010
0.274970930 0.488789280 0.293847830
0.174348370 0.534267800 0.254593310
0.366441760 0.537926500 0.369810950
0.453243520 0.471002740 0.367637690
0.380593430 0.421105810 0.494938690
0.601359030 0.576762110 0.430439720
0.636906160 0.726651460 0.432220810
0.629918710 0.423369950 0.425654690
0.565327450 0.321745310 0.355205070
0.559862410 0.368069950 0.549684840
0.287522490 0.521850130 0.196046650
0.314938190 0.509217850 0.364715670
0.198847710 0.560219810 0.160396070
0.138989710 0.595292540 0.281571660
0.596767100 0.584578680 0.320202870
0.619417440 0.501386720 0.453231410
0.632548500 0.715833370 0.321629380
0.684426110 0.768099930 0.447839740
0.400750300 0.474912880 0.411911570
0.351580980 0.458693210 0.579877620
0.470565180 0.554790840 0.366562120
0.584677840 0.371503400 0.443801070
0.595185450 0.386756080 0.636705650
0.600127350 0.259257150 0.317562730
0.209412960 0.497169280 0.394093720
0.228874980 0.576631100 0.359795280
0.262018810 0.542012630 0.165237520
0.267829220 0.372630450 0.352598260
0.304695480 0.376561690 0.260053540
0.246211590 0.378524550 0.242111500
0.116266090 0.460770130 0.186834490
0.127236270 0.436818820 0.299105500
0.165181890 0.414762990 0.213283910
0.180305580 0.583217560 0.117135290
0.110587060 0.583024490 0.307662960
0.382756390 0.557996170 0.280121420
0.365303440 0.596780460 0.430865100
0.479629570 0.422201860 0.422649750
0.457798660 0.455549720 0.273034920
0.349360890 0.371798850 0.453981200
0.420265740 0.386679070 0.533382310
0.320121240 0.475138220 0.568719770
0.367590420 0.489007020 0.623562150
0.498749900 0.567666100 0.331366820
0.475887340 0.576280180 0.426560400
0.635015360 0.641505420 0.549862830
0.673460130 0.621415850 0.464569050
0.609618140 0.626743080 0.297794550
0.543899260 0.572890440 0.555731090
0.530053150 0.543336640 0.454562030
0.529410080 0.631280400 0.468560480
0.588472440 0.827576210 0.447492160
0.591287490 0.782661090 0.549841750
0.557163950 0.753023800 0.461727620
0.640536010 0.753298290 0.283741050
0.684789960 0.803087990 0.492431510
0.641538280 0.418593560 0.328761820
0.669202680 0.403326230 0.480366090
0.523374460 0.290274160 0.388043750
0.556926730 0.365063530 0.275743420
0.522949850 0.417463010 0.557126020
0.542779680 0.298590740 0.562004950
0.601797470 0.435534450 0.652196550
0.622397280 0.357628510 0.650399400
0.624669080 0.270577270 0.273680240
0.609598830 0.221834890 0.358888530
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)
0.22101322 0.52581201 0.33566182
0.27298897 0.39562668 0.28678565
0.14277536 0.45456727 0.23691068
0.63962175 0.64023556 0.47685081
0.54767900 0.58490630 0.48494665
0.58925960 0.77714475 0.47688401
0.27497093 0.48878928 0.29384783
0.17434837 0.53426780 0.25459331
0.36644176 0.53792650 0.36981095
0.45324352 0.47100274 0.36763769
0.38059343 0.42110581 0.49493869
0.60135903 0.57676211 0.43043972
0.63690616 0.72665146 0.43222081
0.62991871 0.42336995 0.42565469
0.56532745 0.32174531 0.35520507
0.55986241 0.36806995 0.54968484
0.28752249 0.52185013 0.19604665
0.31493819 0.50921785 0.36471567
0.19884771 0.56021981 0.16039607
0.13898971 0.59529254 0.28157166
0.59676710 0.58457868 0.32020287
0.61941744 0.50138672 0.45323141
0.63254850 0.71583337 0.32162938
0.68442611 0.76809993 0.44783974
0.40075030 0.47491288 0.41191157
0.35158098 0.45869321 0.57987762
0.47056518 0.55479084 0.36656212
0.58467784 0.37150340 0.44380107
0.59518545 0.38675608 0.63670565
0.60012735 0.25925715 0.31756273
0.20941296 0.49716928 0.39409372
0.22887498 0.57663110 0.35979528
0.26201881 0.54201263 0.16523752
0.26782922 0.37263045 0.35259826
0.30469548 0.37656169 0.26005354
0.24621159 0.37852455 0.24211150
0.11626609 0.46077013 0.18683449
0.12723627 0.43681882 0.29910550
0.16518189 0.41476299 0.21328391
0.18030558 0.58321756 0.11713529
0.11058706 0.58302449 0.30766296
0.38275639 0.55799617 0.28012142
0.36530344 0.59678046 0.43086510
0.47962957 0.42220186 0.42264975
0.45779866 0.45554972 0.27303492
0.34936089 0.37179885 0.45398120
0.42026574 0.38667907 0.53338231
0.32012124 0.47513822 0.56871977
0.36759042 0.48900702 0.62356215
0.49874990 0.56766610 0.33136682
0.47588734 0.57628018 0.42656040
0.63501536 0.64150542 0.54986283
0.67346013 0.62141585 0.46456905
0.60961814 0.62674308 0.29779455
0.54389926 0.57289044 0.55573109
0.53005315 0.54333664 0.45456203
0.52941008 0.63128040 0.46856048
0.58847244 0.82757621 0.44749216
0.59128749 0.78266109 0.54984175
0.55716395 0.75302380 0.46172762
0.64053601 0.75329829 0.28374105
0.68478996 0.80308799 0.49243151
0.64153828 0.41859356 0.32876182
0.66920268 0.40332623 0.48036609
0.52337446 0.29027416 0.38804375
0.55692673 0.36506353 0.27574342
0.52294985 0.41746301 0.55712602
0.54277968 0.29859074 0.56200495
0.60179747 0.43553445 0.65219655
0.62239728 0.35762851 0.65039940
0.62466908 0.27057727 0.27368024
0.60959883 0.22183489 0.35888853
position of ions in cartesian coordinates (Angst):
6.63039660 10.51624020 5.03492730
8.18966910 7.91253360 4.30178475
4.28326080 9.09134540 3.55366020
19.18865250 12.80471120 7.15276215
16.43037000 11.69812600 7.27419975
17.67778800 15.54289500 7.15326015
8.24912790 9.77578560 4.40771745
5.23045110 10.68535600 3.81889965
10.99325280 10.75853000 5.54716425
13.59730560 9.42005480 5.51456535
11.41780290 8.42211620 7.42408035
18.04077090 11.53524220 6.45659580
19.10718480 14.53302920 6.48331215
18.89756130 8.46739900 6.38482035
16.95982350 6.43490620 5.32807605
16.79587230 7.36139900 8.24527260
8.62567470 10.43700260 2.94069975
9.44814570 10.18435700 5.47073505
5.96543130 11.20439620 2.40594105
4.16969130 11.90585080 4.22357490
17.90301300 11.69157360 4.80304305
18.58252320 10.02773440 6.79847115
18.97645500 14.31666740 4.82444070
20.53278330 15.36199860 6.71759610
12.02250900 9.49825760 6.17867355
10.54742940 9.17386420 8.69816430
14.11695540 11.09581680 5.49843180
17.54033520 7.43006800 6.65701605
17.85556350 7.73512160 9.55058475
18.00382050 5.18514300 4.76344095
6.28238880 9.94338560 5.91140580
6.86624940 11.53262200 5.39692920
7.86056430 10.84025260 2.47856280
8.03487660 7.45260900 5.28897390
9.14086440 7.53123380 3.90080310
7.38634770 7.57049100 3.63167250
3.48798270 9.21540260 2.80251735
3.81708810 8.73637640 4.48658250
4.95545670 8.29525980 3.19925865
5.40916740 11.66435120 1.75702935
3.31761180 11.66048980 4.61494440
11.48269170 11.15992340 4.20182130
10.95910320 11.93560920 6.46297650
14.38888710 8.44403720 6.33974625
13.73395980 9.11099440 4.09552380
10.48082670 7.43597700 6.80971800
12.60797220 7.73358140 8.00073465
9.60363720 9.50276440 8.53079655
11.02771260 9.78014040 9.35343225
14.96249700 11.35332200 4.97050230
14.27662020 11.52560360 6.39840600
19.05046080 12.83010840 8.24794245
20.20380390 12.42831700 6.96853575
18.28854420 12.53486160 4.46691825
16.31697780 11.45780880 8.33596635
15.90159450 10.86673280 6.81843045
15.88230240 12.62560800 7.02840720
17.65417320 16.55152420 6.71238240
17.73862470 15.65322180 8.24762625
16.71491850 15.06047600 6.92591430
19.21608030 15.06596580 4.25611575
20.54369880 16.06175980 7.38647265
19.24614840 8.37187120 4.93142730
20.07608040 8.06652460 7.20549135
15.70123380 5.80548320 5.82065625
16.70780190 7.30127060 4.13615130
15.68849550 8.34926020 8.35689030
16.28339040 5.97181480 8.43007425
18.05392410 8.71068900 9.78294825
18.67191840 7.15257020 9.75599100
18.74007240 5.41154540 4.10520360
18.28796490 4.43669780 5.38332795
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
Maximum index for augmentation-charges 1427 (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) : 0.1453759E+04 (-0.4426577E+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 = 15352.20873206
-Hartree energ DENC = -20863.64527843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73970321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03556462
eigenvalues EBANDS = -1105.35886194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.75868246 eV
energy without entropy = 1453.79424708 energy(sigma->0) = 1453.77053733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223240E+04 (-0.1147725E+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 = 15352.20873206
-Hartree energ DENC = -20863.64527843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73970321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06253611
eigenvalues EBANDS = -2328.69690164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.51874349 eV
energy without entropy = 230.45620738 energy(sigma->0) = 230.49789812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5909639E+03 (-0.5875675E+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 = 15352.20873206
-Hartree energ DENC = -20863.64527843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73970321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049668
eigenvalues EBANDS = -2919.62873669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.44513099 eV
energy without entropy = -360.47562767 energy(sigma->0) = -360.45529655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7232726E+02 (-0.7204134E+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 = 15352.20873206
-Hartree energ DENC = -20863.64527843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73970321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03798110
eigenvalues EBANDS = -2991.96348059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77239047 eV
energy without entropy = -432.81037157 energy(sigma->0) = -432.78505084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1642913E+01 (-0.1640120E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2787311 magnetization
Broyden mixing:
rms(total) = 0.42760E+01 rms(broyden)= 0.42736E+01
rms(prec ) = 0.44356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -20863.64527843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73970321
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03838720
eigenvalues EBANDS = -2993.60679968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41530346 eV
energy without entropy = -434.45369066 energy(sigma->0) = -434.42809919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592864E+02 (-0.1474199E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3859867 magnetization
Broyden mixing:
rms(total) = 0.20884E+01 rms(broyden)= 0.20877E+01
rms(prec ) = 0.21268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21292.18371858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.95764928
PAW double counting = 10168.13557506 -10022.65672656
entropy T*S EENTRO = 0.05207620
eigenvalues EBANDS = -2539.24195839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48666533 eV
energy without entropy = -388.53874153 energy(sigma->0) = -388.50402406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3477655E+01 (-0.1346623E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1004740 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21436.25541233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.14316162
PAW double counting = 15133.99957660 -14989.25759392
entropy T*S EENTRO = 0.03992098
eigenvalues EBANDS = -2399.12910065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.00901005 eV
energy without entropy = -385.04893102 energy(sigma->0) = -385.02231704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1424721E+01 (-0.2979116E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1925296 magnetization
Broyden mixing:
rms(total) = 0.44096E+00 rms(broyden)= 0.44087E+00
rms(prec ) = 0.46001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.2246 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21510.90623940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.11802227
PAW double counting = 17397.80939376 -17253.29187635
entropy T*S EENTRO = 0.03886402
eigenvalues EBANDS = -2326.80289083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58428887 eV
energy without entropy = -383.62315289 energy(sigma->0) = -383.59724355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5279868E+00 (-0.1391187E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1670614 magnetization
Broyden mixing:
rms(total) = 0.13890E+00 rms(broyden)= 0.13875E+00
rms(prec ) = 0.15775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2773 1.1237 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21590.54787518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09255121
PAW double counting = 19051.86027038 -18907.63902674
entropy T*S EENTRO = 0.02623286
eigenvalues EBANDS = -2250.29889229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05630209 eV
energy without entropy = -383.08253496 energy(sigma->0) = -383.06504638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1031540E+00 (-0.2020159E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1571631 magnetization
Broyden mixing:
rms(total) = 0.10283E+00 rms(broyden)= 0.10274E+00
rms(prec ) = 0.12211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.2598 1.2411 0.9426 0.9426 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21610.47479466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65574483
PAW double counting = 19165.14764437 -19020.90701257
entropy T*S EENTRO = 0.05037888
eigenvalues EBANDS = -2230.87554659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95314808 eV
energy without entropy = -383.00352696 energy(sigma->0) = -382.96994104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1172098E-01 (-0.1604554E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1560915 magnetization
Broyden mixing:
rms(total) = 0.89264E-01 rms(broyden)= 0.89076E-01
rms(prec ) = 0.10396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.2453 1.4164 1.0159 1.0159 0.6281 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21622.97233774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87851733
PAW double counting = 19176.22140070 -19031.94160425
entropy T*S EENTRO = 0.04190221
eigenvalues EBANDS = -2218.61974302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94142711 eV
energy without entropy = -382.98332932 energy(sigma->0) = -382.95539451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2678728E-01 (-0.1097201E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1528420 magnetization
Broyden mixing:
rms(total) = 0.79992E-01 rms(broyden)= 0.79793E-01
rms(prec ) = 0.93921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.2802 1.3011 0.9588 0.9588 0.8700 0.5073 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21633.38870068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09218519
PAW double counting = 19183.73393499 -19039.42956197
entropy T*S EENTRO = 0.04790586
eigenvalues EBANDS = -2208.42084087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91463982 eV
energy without entropy = -382.96254568 energy(sigma->0) = -382.93060844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6620874E-02 (-0.1043800E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1523941 magnetization
Broyden mixing:
rms(total) = 0.59611E-01 rms(broyden)= 0.59421E-01
rms(prec ) = 0.73143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.0849 1.8447 1.1468 1.1468 0.8760 0.6279 0.6279 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21636.82679982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15713996
PAW double counting = 19191.50113249 -19047.19218112
entropy T*S EENTRO = 0.05150174
eigenvalues EBANDS = -2205.04924985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90801895 eV
energy without entropy = -382.95952069 energy(sigma->0) = -382.92518620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1098417E-01 (-0.4478850E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1535122 magnetization
Broyden mixing:
rms(total) = 0.84183E-01 rms(broyden)= 0.84087E-01
rms(prec ) = 0.95561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.3097 2.3097 1.1060 1.1060 0.8003 0.8003 0.7969 0.3758 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21653.14675723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39451973
PAW double counting = 19169.90309279 -19025.54660360
entropy T*S EENTRO = 0.05777582
eigenvalues EBANDS = -2189.00949994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89703478 eV
energy without entropy = -382.95481060 energy(sigma->0) = -382.91629339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9793699E-02 (-0.2472396E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1482693 magnetization
Broyden mixing:
rms(total) = 0.66883E-01 rms(broyden)= 0.66570E-01
rms(prec ) = 0.76244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5654 2.5654 1.0991 1.0991 0.8487 0.8487 0.6421 0.6421 0.3614 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21666.39784703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60412934
PAW double counting = 19155.78408822 -19011.40180714
entropy T*S EENTRO = 0.04960022
eigenvalues EBANDS = -2175.97584235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88724108 eV
energy without entropy = -382.93684131 energy(sigma->0) = -382.90377449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3472614E-02 (-0.3766870E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1487784 magnetization
Broyden mixing:
rms(total) = 0.23522E-01 rms(broyden)= 0.23267E-01
rms(prec ) = 0.30749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.6767 2.6767 1.1011 1.1011 0.8966 0.6814 0.6814 0.6756 0.6756 0.3541
0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21674.33346591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71028878
PAW double counting = 19146.02113713 -19001.62364667
entropy T*S EENTRO = 0.05070008
eigenvalues EBANDS = -2168.15921953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88376847 eV
energy without entropy = -382.93446855 energy(sigma->0) = -382.90066850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5098809E-02 (-0.9450915E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1479030 magnetization
Broyden mixing:
rms(total) = 0.31201E-01 rms(broyden)= 0.31117E-01
rms(prec ) = 0.37541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.3880 2.5083 1.2705 1.2705 0.9794 0.9794 0.7493 0.7493 0.6056 0.6056
0.3614 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21681.11677850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78774290
PAW double counting = 19138.47530618 -18994.07025030
entropy T*S EENTRO = 0.05221365
eigenvalues EBANDS = -2161.46753886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88886728 eV
energy without entropy = -382.94108093 energy(sigma->0) = -382.90627183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7815015E-02 (-0.3128336E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1467953 magnetization
Broyden mixing:
rms(total) = 0.15651E-01 rms(broyden)= 0.15587E-01
rms(prec ) = 0.19398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
3.8881 2.4418 1.9138 1.1327 1.1327 0.9216 0.9216 0.6364 0.6364 0.6660
0.6660 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21691.74791954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88171285
PAW double counting = 19121.79675636 -18977.38126007
entropy T*S EENTRO = 0.05040992
eigenvalues EBANDS = -2150.94681949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89668229 eV
energy without entropy = -382.94709222 energy(sigma->0) = -382.91348560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9887208E-02 (-0.6512200E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1456078 magnetization
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.13582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
4.5833 2.4594 2.2024 1.1247 1.1247 0.9658 0.9658 0.9264 0.6253 0.6253
0.6467 0.6467 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21699.02033056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93526373
PAW double counting = 19116.77425369 -18972.35891780
entropy T*S EENTRO = 0.04971765
eigenvalues EBANDS = -2143.73699388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90656950 eV
energy without entropy = -382.95628715 energy(sigma->0) = -382.92314205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8238240E-02 (-0.1805307E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1455882 magnetization
Broyden mixing:
rms(total) = 0.18933E-01 rms(broyden)= 0.18914E-01
rms(prec ) = 0.21149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
5.0313 2.4191 2.4191 1.1721 1.1721 0.9809 0.9809 0.9398 0.9398 0.6361
0.6361 0.6354 0.6354 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21703.19803074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94685747
PAW double counting = 19110.61194004 -18966.19455451
entropy T*S EENTRO = 0.04926390
eigenvalues EBANDS = -2139.58072156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91480774 eV
energy without entropy = -382.96407164 energy(sigma->0) = -382.93122904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5068466E-02 (-0.8852868E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1460822 magnetization
Broyden mixing:
rms(total) = 0.51816E-02 rms(broyden)= 0.51035E-02
rms(prec ) = 0.61311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
5.8850 2.7218 2.4623 1.2902 1.2478 1.2478 1.0435 1.0435 0.6370 0.6370
0.8377 0.8377 0.6592 0.6592 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21705.04762314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94839359
PAW double counting = 19113.09908666 -18968.68119193
entropy T*S EENTRO = 0.05017169
eigenvalues EBANDS = -2137.73915073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91987621 eV
energy without entropy = -382.97004789 energy(sigma->0) = -382.93660010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6097549E-02 (-0.4977238E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1462014 magnetization
Broyden mixing:
rms(total) = 0.36826E-02 rms(broyden)= 0.36654E-02
rms(prec ) = 0.43547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
6.7472 2.9591 2.3923 1.7852 1.1868 1.1868 1.0301 1.0301 0.6366 0.6366
0.9282 0.9282 0.8126 0.6449 0.6449 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21706.55658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94427416
PAW double counting = 19117.01512543 -18972.59694779
entropy T*S EENTRO = 0.05028864
eigenvalues EBANDS = -2136.23256460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92597376 eV
energy without entropy = -382.97626240 energy(sigma->0) = -382.94273664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3694977E-02 (-0.1959454E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1459949 magnetization
Broyden mixing:
rms(total) = 0.23058E-02 rms(broyden)= 0.22954E-02
rms(prec ) = 0.27557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
6.9836 3.4095 2.3344 2.3344 1.2889 1.2889 1.0149 1.0149 0.6364 0.6364
0.9800 0.9800 0.8470 0.8470 0.6450 0.6450 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.20184422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93973163
PAW double counting = 19118.87948421 -18974.46094597
entropy T*S EENTRO = 0.05020194
eigenvalues EBANDS = -2135.58673398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92966873 eV
energy without entropy = -382.97987067 energy(sigma->0) = -382.94640271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3200931E-02 (-0.1797195E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1459884 magnetization
Broyden mixing:
rms(total) = 0.26075E-02 rms(broyden)= 0.26065E-02
rms(prec ) = 0.29412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
7.4393 3.8821 2.4054 2.4054 1.4157 1.0362 1.0362 1.1794 1.1794 0.9681
0.9681 0.6364 0.6364 0.8408 0.8408 0.6439 0.6439 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.42487485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93220800
PAW double counting = 19121.47471266 -18977.05611651
entropy T*S EENTRO = 0.05026778
eigenvalues EBANDS = -2135.35950441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93286966 eV
energy without entropy = -382.98313744 energy(sigma->0) = -382.94962559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1253874E-02 (-0.7064494E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1459066 magnetization
Broyden mixing:
rms(total) = 0.88285E-03 rms(broyden)= 0.87786E-03
rms(prec ) = 0.10533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
7.9046 4.4552 2.5798 2.5798 1.7174 1.3425 1.0109 1.0109 0.6364 0.6364
1.0774 1.0774 1.0451 1.0451 0.8658 0.8658 0.6448 0.6448 0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.59327467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93049988
PAW double counting = 19121.60996001 -18977.19143399
entropy T*S EENTRO = 0.05018101
eigenvalues EBANDS = -2135.19049344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93412354 eV
energy without entropy = -382.98430454 energy(sigma->0) = -382.95085054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9145651E-03 (-0.5446173E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1458918 magnetization
Broyden mixing:
rms(total) = 0.77386E-03 rms(broyden)= 0.76928E-03
rms(prec ) = 0.85245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
8.0624 4.9363 2.5841 2.5841 2.1386 1.2131 1.2131 1.0263 1.0263 0.6364
0.6364 1.1199 1.1199 0.9529 0.9529 0.8419 0.8419 0.6446 0.6446 0.3598
0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.66636567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92869190
PAW double counting = 19120.58671693 -18976.16821165
entropy T*S EENTRO = 0.05013429
eigenvalues EBANDS = -2135.11644155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93503810 eV
energy without entropy = -382.98517239 energy(sigma->0) = -382.95174953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2236990E-03 (-0.5954692E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1458800 magnetization
Broyden mixing:
rms(total) = 0.78228E-03 rms(broyden)= 0.78161E-03
rms(prec ) = 0.86977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
8.4041 5.1345 2.6958 2.6958 1.8322 1.8322 1.3338 1.3338 1.0154 1.0154
0.6364 0.6364 1.0776 1.0776 0.9098 0.9098 0.8801 0.8801 0.6447 0.6447
0.3598 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.70400533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92907922
PAW double counting = 19120.78683952 -18976.36848645
entropy T*S EENTRO = 0.05012525
eigenvalues EBANDS = -2135.07925168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93526180 eV
energy without entropy = -382.98538705 energy(sigma->0) = -382.95197022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1830115E-03 (-0.9695489E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1459032 magnetization
Broyden mixing:
rms(total) = 0.30509E-03 rms(broyden)= 0.30364E-03
rms(prec ) = 0.34492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
8.4465 5.5220 2.9006 2.5427 1.9856 1.9856 1.2191 1.2191 1.0267 1.0267
0.6364 0.6364 0.3598 0.3598 1.1293 1.1293 0.9318 0.9318 0.6446 0.6446
0.9289 0.8281 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.72539566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92879520
PAW double counting = 19120.52424810 -18976.10585507
entropy T*S EENTRO = 0.05015456
eigenvalues EBANDS = -2135.05782959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93544481 eV
energy without entropy = -382.98559937 energy(sigma->0) = -382.95216300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5375558E-04 (-0.1813019E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1458820 magnetization
Broyden mixing:
rms(total) = 0.22362E-03 rms(broyden)= 0.22337E-03
rms(prec ) = 0.25512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
8.4928 5.5724 3.0956 2.5992 2.1333 1.8650 1.3575 1.3575 1.0164 1.0164
1.1914 1.1914 0.6364 0.6364 0.3598 0.3598 0.9589 0.9589 0.6447 0.6447
0.8445 0.8445 0.9424 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.73353696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92899543
PAW double counting = 19120.54434160 -18976.12598190
entropy T*S EENTRO = 0.05015092
eigenvalues EBANDS = -2135.04990532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93549857 eV
energy without entropy = -382.98564949 energy(sigma->0) = -382.95221554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4766998E-04 (-0.1669692E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1458926 magnetization
Broyden mixing:
rms(total) = 0.24347E-03 rms(broyden)= 0.24293E-03
rms(prec ) = 0.27309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
8.5930 5.8717 3.3363 2.5627 2.2173 2.2173 1.3305 1.3305 1.2650 1.2650
1.0169 1.0169 0.6364 0.6364 0.3598 0.3598 1.1543 0.6447 0.6447 0.9613
0.9613 0.8365 0.8365 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.74550033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92905989
PAW double counting = 19120.33420351 -18975.91582146
entropy T*S EENTRO = 0.05015999
eigenvalues EBANDS = -2135.03808551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93554624 eV
energy without entropy = -382.98570623 energy(sigma->0) = -382.95226624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2953113E-04 (-0.9892186E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1458894 magnetization
Broyden mixing:
rms(total) = 0.19941E-03 rms(broyden)= 0.19924E-03
rms(prec ) = 0.22193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.7015 6.1448 3.8503 2.4413 2.4413 2.2059 1.3000 1.3000 1.3147 1.3147
1.0125 1.0125 0.6364 0.6364 0.3598 0.3598 1.1980 1.1980 0.6447 0.6447
0.9541 0.9541 0.8457 0.8457 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.75366096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92912566
PAW double counting = 19120.35362313 -18975.93524256
entropy T*S EENTRO = 0.05015405
eigenvalues EBANDS = -2135.03001275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93557577 eV
energy without entropy = -382.98572982 energy(sigma->0) = -382.95229379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1532241E-04 (-0.5871964E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1458827 magnetization
Broyden mixing:
rms(total) = 0.13921E-03 rms(broyden)= 0.13906E-03
rms(prec ) = 0.15186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.6837 6.4846 3.9600 2.6401 2.6401 1.9137 1.4928 1.4928 1.2883 1.2883
1.3038 1.3038 1.0152 1.0152 0.6364 0.6364 0.3598 0.3598 0.6447 0.6447
0.9530 0.9530 0.8255 0.8255 0.9450 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.76045595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92921506
PAW double counting = 19120.36892414 -18975.95055024
entropy T*S EENTRO = 0.05014795
eigenvalues EBANDS = -2135.02330972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93559109 eV
energy without entropy = -382.98573905 energy(sigma->0) = -382.95230708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9061972E-05 (-0.3815777E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1458827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.20873206
-Hartree energ DENC = -21707.76275671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92918733
PAW double counting = 19120.40907306 -18975.99070919
entropy T*S EENTRO = 0.05014433
eigenvalues EBANDS = -2135.02097663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93560015 eV
energy without entropy = -382.98574449 energy(sigma->0) = -382.95231493
--------------------------------------------------------------------------------------------------------
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 -57.5493 2 -57.3934 3 -57.9441 4 -57.6115 5 -57.5351
6 -58.0344 7 -93.0261 8 -93.4928 9 -92.9898 10 -92.7331
11 -92.7333 12 -93.1543 13 -93.6000 14 -93.1633 15 -92.8236
16 -92.7878 17 -79.3283 18 -79.6524 19 -80.4084 20 -80.2208
21 -79.6224 22 -79.8902 23 -80.5155 24 -80.3084 25 -71.9696
26 -72.1777 27 -72.1549 28 -71.9549 29 -72.1812 30 -72.3025
31 -41.6687 32 -41.5744 33 -43.3723 34 -41.1918 35 -41.1497
36 -41.2534 37 -41.7416 38 -41.7762 39 -41.7098 40 -44.7275
41 -44.6655 42 -39.6615 43 -39.6822 44 -39.8324 45 -39.8720
46 -39.6524 47 -39.7735 48 -42.9342 49 -42.9501 50 -42.6869
51 -42.9525 52 -41.7996 53 -41.7455 54 -43.5653 55 -41.5604
56 -41.6662 57 -41.6254 58 -41.8243 59 -41.8511 60 -41.7959
61 -44.8325 62 -44.7615 63 -39.9244 64 -39.8586 65 -39.8454
66 -39.7900 67 -39.7617 68 -39.7975 69 -42.8725 70 -42.8608
71 -43.0688 72 -43.0943
E-fermi : -5.1954 XC(G=0): -1.0184 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0765 2.00000
2 -24.9836 2.00000
3 -24.5346 2.00000
4 -24.4258 2.00000
5 -24.2395 2.00000
6 -24.0174 2.00000
7 -23.7235 2.00000
8 -23.4843 2.00000
9 -20.6032 2.00000
10 -20.5397 2.00000
11 -20.3517 2.00000
12 -20.3205 2.00000
13 -19.6088 2.00000
14 -19.5791 2.00000
15 -17.3951 2.00000
16 -17.1994 2.00000
17 -16.9797 2.00000
18 -16.6707 2.00000
19 -16.5424 2.00000
20 -16.2462 2.00000
21 -13.7647 2.00000
22 -13.5694 2.00000
23 -13.4179 2.00000
24 -13.2079 2.00000
25 -12.8479 2.00000
26 -12.7733 2.00000
27 -12.5835 2.00000
28 -12.4909 2.00000
29 -12.2960 2.00000
30 -12.1140 2.00000
31 -11.7384 2.00000
32 -11.5797 2.00000
33 -11.4821 2.00000
34 -11.3470 2.00000
35 -11.2688 2.00000
36 -10.9452 2.00000
37 -10.6121 2.00000
38 -10.5414 2.00000
39 -10.2959 2.00000
40 -10.1598 2.00000
41 -10.1337 2.00000
42 -9.8998 2.00000
43 -9.8811 2.00000
44 -9.7605 2.00000
45 -9.7341 2.00000
46 -9.6980 2.00000
47 -9.5868 2.00000
48 -9.5315 2.00000
49 -9.4800 2.00000
50 -9.4112 2.00000
51 -9.3662 2.00000
52 -9.2791 2.00000
53 -9.1512 2.00000
54 -9.0716 2.00000
55 -9.0575 2.00000
56 -8.9064 2.00000
57 -8.8692 2.00000
58 -8.7014 2.00000
59 -8.6564 2.00000
60 -8.6126 2.00000
61 -8.5312 2.00000
62 -8.4451 2.00000
63 -8.2037 2.00000
64 -8.1673 2.00000
65 -8.1496 2.00000
66 -8.0360 2.00000
67 -7.9041 2.00000
68 -7.8956 2.00000
69 -7.8420 2.00000
70 -7.7622 2.00000
71 -7.5723 2.00000
72 -7.4765 2.00000
73 -7.4580 2.00000
74 -7.3339 2.00000
75 -7.2402 2.00000
76 -7.1350 2.00000
77 -7.0403 2.00000
78 -6.9924 2.00000
79 -6.9084 2.00000
80 -6.8526 2.00000
81 -6.8135 2.00000
82 -6.7277 2.00000
83 -6.6809 2.00000
84 -6.5133 2.00000
85 -6.1724 2.00000
86 -6.0854 2.00000
87 -5.8957 2.00001
88 -5.8370 2.00006
89 -5.4009 2.05551
90 -5.3931 2.04778
91 -5.3672 2.00729
92 -5.3272 1.88936
93 -0.8341 -0.00000
94 -0.7436 -0.00000
95 -0.4132 -0.00000
96 -0.2764 -0.00000
97 -0.1854 -0.00000
98 -0.1039 -0.00000
99 -0.0278 -0.00000
100 0.0160 -0.00000
101 0.1705 0.00000
102 0.2429 0.00000
103 0.2667 0.00000
104 0.3491 0.00000
105 0.3856 0.00000
106 0.4224 0.00000
107 0.5196 0.00000
108 0.5619 0.00000
109 0.5871 0.00000
110 0.6215 0.00000
111 0.6744 0.00000
112 0.6748 0.00000
113 0.7029 0.00000
114 0.7259 0.00000
115 0.7665 0.00000
116 0.8043 0.00000
117 0.8133 0.00000
118 0.8372 0.00000
119 0.8494 0.00000
120 0.8829 0.00000
121 0.9100 0.00000
122 0.9338 0.00000
123 0.9766 0.00000
124 1.0613 0.00000
125 1.0793 0.00000
126 1.0876 0.00000
127 1.1202 0.00000
128 1.1343 0.00000
129 1.1517 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.202 -0.040 0.015 0.031 -0.006
-3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4828.33870 4661.92503 5861.93251 715.06222 -477.15094 1206.07298
Hartree 6771.72931 6795.98834 8140.05106 624.89682 -406.36883 1169.24537
E(xc) -724.39769 -724.82887 -724.69188 0.27629 -0.32145 0.05192
Local -13587.63038-13447.99229-15973.62923 -1334.22613 862.25175 -2378.41832
n-local -64.64954 -62.49994 -63.37860 -1.47912 -0.00638 -3.10966
augment 10.75109 10.14717 10.00610 -0.27566 1.40524 0.05109
Kinetic 2748.93725 2744.34327 2728.49221 -2.92203 21.47907 7.09606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1585176 -10.1545308 -8.4550954 1.3324035 1.2884542 0.9894354
in kB -0.7402981 -1.8077066 -1.5051736 0.2371941 0.2293702 0.1761390
external PRESSURE = -1.3510594 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.116E+01 0.135E+01 0.328E+01 -.349E-04 -.536E-04 0.391E-04
0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.311E+00 -.306E+01 -.267E+00 0.240E-04 -.270E-04 0.251E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.261E+00 0.296E-04 0.283E-04 0.161E-04
-.143E+03 -.367E+02 -.105E+03 0.140E+03 0.370E+02 0.102E+03 0.312E+01 -.120E+00 0.255E+01 0.611E-04 -.685E-04 0.564E-04
0.487E+02 -.838E+02 -.118E+03 -.451E+02 0.845E+02 0.117E+03 -.440E+01 -.827E+00 0.551E+00 0.343E-03 -.497E-04 0.293E-03
0.494E+02 -.156E+03 -.626E+02 -.472E+02 0.154E+03 0.614E+02 -.218E+01 0.163E+01 0.124E+01 0.669E-04 -.681E-04 0.121E-03
0.911E+02 0.554E+02 -.786E+00 -.933E+02 -.572E+02 -.808E+00 0.213E+01 0.179E+01 0.162E+01 0.163E-04 -.574E-04 0.497E-04
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0.438E+02 0.109E+03 0.924E+02 -.457E+02 -.110E+03 -.942E+02 0.176E+01 0.662E+00 0.176E+01 0.148E-03 0.211E-04 0.221E-03
0.614E+02 0.120E+03 -.106E+03 -.628E+02 -.120E+03 0.108E+03 0.147E+01 0.564E-02 -.183E+01 0.486E-03 -.799E-05 0.325E-03
-.755E+02 -.649E+02 0.264E+03 0.111E+03 0.623E+02 -.274E+03 -.360E+02 0.266E+01 0.104E+02 -.191E-04 -.130E-03 -.400E-04
0.903E+02 -.561E+02 -.104E+03 -.972E+02 0.534E+02 0.121E+03 0.681E+01 0.269E+01 -.176E+02 -.124E-03 -.190E-03 0.173E-03
0.722E+02 -.112E+03 0.244E+03 -.383E+02 0.103E+03 -.242E+03 -.338E+02 0.858E+01 -.172E+01 -.152E-04 -.148E-03 0.259E-04
0.241E+03 -.228E+03 -.519E+02 -.226E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.857E+01 0.420E-04 -.164E-03 0.106E-03
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-.316E+03 -.175E+03 -.270E+02 0.343E+03 0.161E+03 0.364E+01 -.264E+02 0.139E+02 0.233E+02 -.807E-04 -.159E-03 0.543E-04
0.157E+02 0.540E+02 -.155E+02 -.164E+02 -.548E+02 0.173E+02 0.232E+00 0.633E+00 -.162E+01 -.504E-03 -.416E-03 0.343E-03
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0.488E+02 -.127E+03 0.959E+02 -.659E+02 0.129E+03 -.105E+03 0.175E+02 -.166E+01 0.907E+01 0.553E-03 -.359E-03 0.323E-03
-.562E+02 0.139E+03 0.205E+01 0.550E+02 -.139E+03 -.183E+01 0.116E+01 0.678E+00 -.331E+00 0.228E-03 -.132E-03 0.413E-03
-.800E+02 0.838E+02 -.217E+03 0.669E+02 -.891E+02 0.222E+03 0.134E+02 0.535E+01 -.554E+01 -.874E-04 -.137E-03 0.700E-05
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0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.864E-05 -.363E-05 0.226E-04
0.106E+02 -.738E+02 -.428E+02 -.950E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.129E-04 -.177E-04 0.205E-04
0.468E+02 -.464E+02 0.778E+02 -.529E+02 0.497E+02 -.817E+02 0.613E+01 -.335E+01 0.395E+01 0.188E-04 -.278E-04 -.155E-05
0.281E+02 0.635E+02 -.495E+02 -.288E+02 -.658E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.110E-04 -.740E-05 0.534E-05
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0.508E+02 0.585E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.129E-04 -.917E-05 0.109E-05
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.103E-04 0.483E-05 -.170E-04
0.578E+02 0.406E+02 -.475E+02 -.601E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.884E-05 0.275E-05 0.347E-04
0.416E+01 0.677E+02 0.278E+02 -.906E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.165E-04 -.944E-05 -.103E-04
0.655E+02 -.600E+02 0.934E+02 -.701E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.565E+01 -.128E-04 -.790E-05 -.285E-04
0.114E+03 0.123E+00 -.450E+02 -.122E+03 -.198E+01 0.484E+02 0.736E+01 0.185E+01 -.336E+01 -.232E-04 -.189E-04 0.366E-04
-.801E+01 -.348E+02 0.502E+02 0.903E+01 0.357E+02 -.531E+02 -.105E+01 -.895E+00 0.287E+01 -.871E-04 -.171E-04 -.422E-04
0.115E+02 -.634E+02 -.281E+02 -.116E+02 0.658E+02 0.300E+02 0.659E-01 -.245E+01 -.188E+01 -.681E-04 -.122E-04 0.548E-04
-.671E+01 0.392E+02 -.981E+01 0.824E+01 -.410E+02 0.114E+02 -.158E+01 0.195E+01 -.166E+01 0.564E-04 -.126E-03 0.602E-04
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0.284E+02 0.607E+02 -.213E+01 -.304E+02 -.627E+02 0.899E+00 0.192E+01 0.204E+01 0.127E+01 -.135E-05 0.323E-05 0.348E-04
-.134E+02 0.449E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.247E+01 0.146E+01 -.121E+01 -.244E-04 -.103E-04 0.287E-04
0.883E+02 -.192E+02 -.267E+02 -.953E+02 0.216E+02 0.256E+02 0.682E+01 -.228E+01 0.116E+01 0.141E-03 -.658E-04 0.484E-04
-.173E+02 -.434E+02 -.803E+02 0.208E+02 0.478E+02 0.852E+02 -.344E+01 -.426E+01 -.477E+01 -.875E-04 -.108E-03 -.845E-04
-.399E+02 -.348E+02 0.635E+02 0.452E+02 0.364E+02 -.674E+02 -.565E+01 -.185E+01 0.360E+01 0.366E-03 0.782E-04 -.206E-03
0.982E+01 -.559E+02 -.605E+02 -.911E+01 0.593E+02 0.674E+02 -.115E+01 -.324E+01 -.654E+01 0.853E-04 0.146E-03 0.384E-03
-.230E+02 -.118E+02 -.867E+02 0.224E+02 0.118E+02 0.918E+02 0.622E+00 -.855E-01 -.522E+01 0.744E-05 -.167E-04 0.283E-04
-.968E+02 0.157E+02 -.763E+01 0.102E+03 -.175E+02 0.679E+01 -.495E+01 0.188E+01 0.858E+00 -.317E-05 -.289E-04 0.321E-05
-.392E+02 -.627E+02 0.764E+02 0.420E+02 0.692E+02 -.793E+02 -.302E+01 -.667E+01 0.288E+01 0.491E-04 -.854E-06 -.365E-04
0.140E+02 -.532E+01 -.855E+02 -.142E+02 0.436E+01 0.910E+02 0.682E+00 0.129E+01 -.525E+01 0.492E-04 -.363E-04 0.987E-04
0.282E+02 0.283E+02 -.135E+01 -.313E+02 -.329E+02 -.116E+01 0.272E+01 0.436E+01 0.227E+01 0.149E-03 -.636E-04 0.110E-03
0.398E+02 -.693E+02 -.974E+01 -.422E+02 0.736E+02 0.872E+01 0.261E+01 -.444E+01 0.115E+01 0.647E-04 0.488E-04 0.719E-04
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.879E+02 -.163E+02 0.176E+00 -.493E+01 0.213E+01 0.839E-05 -.843E-05 0.184E-04
0.317E+01 -.368E+02 -.737E+02 -.294E+01 0.373E+02 0.790E+02 -.224E+00 -.556E+00 -.532E+01 0.115E-04 -.108E-04 0.660E-04
0.611E+02 -.171E+02 -.135E+00 -.658E+02 0.148E+02 -.966E+00 0.474E+01 0.231E+01 0.110E+01 0.645E-05 -.830E-05 0.243E-04
-.366E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.628E+01 0.503E+01 0.184E-04 -.479E-05 -.491E-04
-.386E+02 -.909E+02 -.711E+02 0.389E+02 0.970E+02 0.769E+02 -.343E+00 -.607E+01 -.571E+01 -.483E-05 -.628E-05 0.439E-04
-.492E+02 0.155E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.727E+00 0.145E+00 0.297E+01 0.823E-05 -.297E-04 0.369E-04
-.739E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.828E+00 -.171E+01 -.583E-04 -.326E-04 0.283E-04
0.354E+02 0.474E+02 0.144E+01 -.381E+02 -.487E+02 -.449E+00 0.264E+01 0.131E+01 -.980E+00 0.421E-04 -.521E-05 0.314E-04
0.468E+01 0.336E+01 0.548E+02 -.521E+01 -.162E+01 -.572E+02 0.550E+00 -.178E+01 0.246E+01 0.430E-04 -.334E-04 0.349E-04
0.309E+02 -.277E+00 -.323E+02 -.333E+02 0.234E+01 0.326E+02 0.233E+01 -.203E+01 -.236E+00 0.131E-03 -.831E-04 0.696E-04
0.158E+02 0.599E+02 -.261E+02 -.169E+02 -.628E+02 0.265E+02 0.109E+01 0.286E+01 -.416E+00 0.844E-04 0.725E-04 0.381E-05
-.310E+02 -.567E+02 -.569E+02 0.323E+02 0.633E+02 0.585E+02 -.131E+01 -.673E+01 -.169E+01 -.465E-04 -.258E-03 -.730E-04
-.775E+02 0.576E+02 -.459E+02 0.829E+02 -.615E+02 0.473E+02 -.556E+01 0.403E+01 -.150E+01 -.205E-03 0.137E-03 -.907E-04
-.721E+02 0.121E+02 0.655E+02 0.774E+02 -.105E+02 -.704E+02 -.522E+01 -.160E+01 0.482E+01 -.796E-06 0.339E-04 0.460E-04
-.365E+02 0.844E+02 -.331E+02 0.386E+02 -.901E+02 0.377E+02 -.197E+01 0.545E+01 -.442E+01 -.421E-05 0.626E-04 0.298E-04
-----------------------------------------------------------------------------------------------
0.330E+02 -.559E+02 -.321E+02 0.583E-12 -.341E-12 0.874E-12 -.330E+02 0.559E+02 0.321E+02 0.196E-02 -.501E-02 0.461E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63040 10.51624 5.03493 0.010045 -0.015977 -0.018587
8.18967 7.91253 4.30178 -0.004116 -0.013463 0.004346
4.28326 9.09135 3.55366 -0.000790 -0.001708 -0.006605
19.18865 12.80471 7.15276 0.448023 0.205637 0.073656
16.43037 11.69813 7.27420 -0.878792 -0.084477 0.297547
17.67779 15.54289 7.15326 0.002988 -0.028030 -0.000349
8.24913 9.77579 4.40772 0.003735 0.022962 0.026190
5.23045 10.68536 3.81890 0.014954 -0.012205 0.021985
10.99325 10.75853 5.54716 -0.070943 0.152831 -0.077236
13.59731 9.42005 5.51457 0.625068 0.782377 0.145535
11.41780 8.42212 7.42408 -0.009565 -0.209851 -0.086231
18.04077 11.53524 6.45660 0.499687 0.147206 -0.258156
19.10718 14.53303 6.48331 -0.007579 0.061434 -0.073363
18.89756 8.46740 6.38482 0.123640 0.040041 -0.054648
16.95982 6.43491 5.32808 -0.109031 0.170861 -0.039832
16.79587 7.36140 8.24527 0.075422 -0.062614 0.186457
8.62567 10.43700 2.94070 -0.013579 -0.000788 -0.035894
9.44815 10.18436 5.47074 -0.078648 -0.019953 0.004463
5.96543 11.20440 2.40594 -0.008406 0.021028 -0.022207
4.16969 11.90585 4.22357 -0.028451 0.014485 0.016870
17.90301 11.69157 4.80304 0.034113 0.143169 0.273318
18.58252 10.02773 6.79847 0.137120 -0.153950 0.011112
18.97645 14.31667 4.82444 0.025240 -0.001984 0.033745
20.53278 15.36200 6.71760 0.030936 -0.000639 -0.034273
12.02251 9.49826 6.17867 -0.490730 -0.191072 0.121863
10.54743 9.17386 8.69816 0.031330 -0.069580 0.015098
14.11696 11.09582 5.49843 0.341825 -0.216415 -0.356200
17.54034 7.43007 6.65702 -0.057611 -0.101269 -0.112574
17.85556 7.73512 9.55058 0.284962 0.062117 0.124361
18.00382 5.18514 4.76344 -0.157407 0.087320 -0.003075
6.28239 9.94339 5.91141 -0.006174 0.000386 0.007424
6.86625 11.53262 5.39693 0.002964 0.007151 0.000343
7.86056 10.84025 2.47856 0.012741 -0.008014 0.007183
8.03488 7.45261 5.28897 -0.005071 -0.007462 0.011124
9.14086 7.53123 3.90080 0.004917 -0.003634 -0.003689
7.38635 7.57049 3.63167 -0.003744 0.002863 -0.003750
3.48798 9.21540 2.80252 -0.000175 0.001496 0.001622
3.81709 8.73638 4.48658 0.001229 0.007904 -0.005718
4.95546 8.29526 3.19926 -0.005819 -0.004469 0.000322
5.40917 11.66435 1.75703 0.006500 -0.005861 0.011270
3.31761 11.66049 4.61494 0.012210 -0.007542 -0.002991
11.48269 11.15992 4.20182 -0.037950 -0.026029 -0.027530
10.95910 11.93561 6.46298 0.011167 -0.010049 0.018828
14.38889 8.44404 6.33975 -0.050599 0.087712 -0.111205
13.73396 9.11099 4.09552 -0.124072 -0.453470 -0.590840
10.48083 7.43598 6.80972 -0.003472 -0.001299 0.040338
12.60797 7.73358 8.00073 -0.010290 0.019985 0.005767
9.60364 9.50276 8.53080 -0.166930 0.055006 -0.018311
11.02771 9.78014 9.35343 0.057313 0.100071 0.123211
14.96250 11.35332 4.97050 -0.372528 -0.249685 -0.305810
14.27662 11.52560 6.39841 -0.443387 0.176269 0.449291
19.05046 12.83011 8.24794 0.018288 -0.017941 -0.042919
20.20380 12.42832 6.96854 0.298152 0.085906 0.020143
18.28854 12.53486 4.46692 -0.129060 -0.159268 0.074255
16.31698 11.45781 8.33597 0.455331 0.322409 0.282322
15.90159 10.86673 6.81843 -0.392761 -0.296904 -0.231675
15.88230 12.62561 7.02841 0.172061 -0.111920 0.133771
17.65417 16.55152 6.71238 0.010515 -0.005156 -0.001772
17.73862 15.65322 8.24763 0.001983 0.004138 -0.005043
16.71492 15.06048 6.92591 0.009297 0.003690 0.000233
19.21608 15.06597 4.25612 -0.004180 -0.007314 -0.001552
20.54370 16.06176 7.38647 0.001262 0.044566 0.031889
19.24615 8.37187 4.93143 -0.015226 -0.007425 0.037508
20.07608 8.06652 7.20549 0.001865 -0.007130 0.005124
15.70123 5.80548 5.82066 0.017551 -0.019256 0.008017
16.70780 7.30127 4.13615 0.021649 -0.048371 0.056208
15.68850 8.34926 8.35689 -0.032478 0.033679 0.015405
16.28339 5.97181 8.43007 -0.003351 0.013016 -0.026447
18.05392 8.71069 9.78295 -0.064357 -0.212556 -0.062787
18.67192 7.15257 9.75599 -0.224971 0.139814 -0.068364
18.74007 5.41155 4.10520 0.129517 0.021172 -0.116063
18.28796 4.43670 5.38333 0.076641 -0.183968 0.107556
-----------------------------------------------------------------------------------
total drift: 0.051543 -0.046629 0.010190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9356001546 eV
energy without entropy= -382.9857444893 energy(sigma->0) = -382.95231493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.674 1.508 0.014 2.195
5 0.678 1.535 0.018 2.231
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.268 1.909
10 0.684 0.999 0.242 1.925
11 0.680 0.986 0.239 1.904
12 0.669 0.986 0.353 2.008
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.276 1.917
15 0.679 0.980 0.236 1.895
16 0.680 0.981 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.940 0.010 4.194
22 1.234 2.982 0.005 4.221
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.211 0.006 3.191
26 0.963 2.243 0.014 3.220
27 0.979 2.209 0.015 3.203
28 0.975 2.198 0.006 3.179
29 0.961 2.233 0.014 3.208
30 0.964 2.240 0.014 3.218
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 0.150 0.001 0.000 0.151
45 0.156 0.001 0.000 0.156
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.165 0.004 0.000 0.170
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.162 0.002 0.000 0.164
56 0.165 0.003 0.000 0.168
57 0.161 0.002 0.000 0.163
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 0.151 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 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.14 55.87 3.06 92.08
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 748.022
User time (sec): 657.637
System time (sec): 90.385
Elapsed time (sec): 747.715
Maximum memory used (kb): 1303520.
Average memory used (kb): N/A
Minor page faults: 391156
Major page faults: 0
Voluntary context switches: 13472