iterations/neb0_image08_iter17_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 01:47:58
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 0.641 0.477- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.548 0.585 0.487- 56 1.09 55 1.09 57 1.10 12 1.84
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- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.453 0.472 0.367- 45 1.48 44 1.50 25 1.73 27 1.74
11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.84
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 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 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.321- 54 0.98 12 1.66
22 0.619 0.501 0.453- 12 1.64 14 1.64
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.400 0.475 0.412- 10 1.73 11 1.75 9 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.364- 51 1.01 50 1.03 10 1.74
28 0.584 0.371 0.443- 14 1.73 15 1.75 16 1.76
29 0.595 0.387 0.637- 70 1.02 69 1.02 16 1.72
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 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 1.48
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.50
45 0.458 0.454 0.272- 10 1.48
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.330- 27 1.03
51 0.474 0.577 0.425- 27 1.01
52 0.635 0.641 0.549- 4 1.10
53 0.674 0.622 0.464- 4 1.10
54 0.609 0.627 0.298- 21 0.98
55 0.545 0.574 0.558- 5 1.09
56 0.532 0.542 0.456- 5 1.09
57 0.530 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 0.640 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 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 0.418 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.273- 30 1.02
72 0.610 0.222 0.359- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221154810 0.525775170 0.335846950
0.273117300 0.395588060 0.287011780
0.142903720 0.454542300 0.237109270
0.640154040 0.640668980 0.476730640
0.547897100 0.585114950 0.486730360
0.589141220 0.777129590 0.476665520
0.275100000 0.488795160 0.294101670
0.174500490 0.534224730 0.254828120
0.366471730 0.538126940 0.369845700
0.453437290 0.471602160 0.367274090
0.380661440 0.420724630 0.495120920
0.602145320 0.577163710 0.430345220
0.636812070 0.726817210 0.431864470
0.629903830 0.423327370 0.425391190
0.565082280 0.322030410 0.354991630
0.559864370 0.368015880 0.549988190
0.287630660 0.521767930 0.196191020
0.314986290 0.509221720 0.364929170
0.198982780 0.560256090 0.160592240
0.139106520 0.595251900 0.281830720
0.596488880 0.584826040 0.320781600
0.619478430 0.501225020 0.452981420
0.632464600 0.715827690 0.321439620
0.684329560 0.768189080 0.447565510
0.400309480 0.474545940 0.412328150
0.351687410 0.458612720 0.580234580
0.469269080 0.555039520 0.364337900
0.584499290 0.371389920 0.443330420
0.595225610 0.386817980 0.636522990
0.599902920 0.259272810 0.317274080
0.209539280 0.497147070 0.394302620
0.229017630 0.576618470 0.359988560
0.262157330 0.541984550 0.165432110
0.267952060 0.372579950 0.352819480
0.304826790 0.376513010 0.260272970
0.246337510 0.378509830 0.242323420
0.116395530 0.460761010 0.187044880
0.127363240 0.436814890 0.299311800
0.165301230 0.414727210 0.213498810
0.180425450 0.583198740 0.117356140
0.110718260 0.582963180 0.307892070
0.382828450 0.557930810 0.280283420
0.365455410 0.596734570 0.431109310
0.479703550 0.422629690 0.422416650
0.457759790 0.454459930 0.271693320
0.349484630 0.371751730 0.454278260
0.420394630 0.386689100 0.533563130
0.320121890 0.475176300 0.568898110
0.367748770 0.489109110 0.623978830
0.498226780 0.567125060 0.330472200
0.473631070 0.576591050 0.424969020
0.634915800 0.641478020 0.549497510
0.673831830 0.621673350 0.464417920
0.609320550 0.626534480 0.297732590
0.544654120 0.573679150 0.557820480
0.531598780 0.542365040 0.455746240
0.529731450 0.631053710 0.468998810
0.588352600 0.827584750 0.447267250
0.591158220 0.782694450 0.549616560
0.557039080 0.753068850 0.461519710
0.640397080 0.753297860 0.283514310
0.684662970 0.803173640 0.492248650
0.641392510 0.418620380 0.328608540
0.669090010 0.403357630 0.480184680
0.523273760 0.290283630 0.387849180
0.556813540 0.365018800 0.275674670
0.522823650 0.417531290 0.557156010
0.542640060 0.298601250 0.561756730
0.601615830 0.435320280 0.651905960
0.622141460 0.357786300 0.650134220
0.624619460 0.270625560 0.273285800
0.609507330 0.221647710 0.358781990
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)
0.22115481 0.52577517 0.33584695
0.27311730 0.39558806 0.28701178
0.14290372 0.45454230 0.23710927
0.64015404 0.64066898 0.47673064
0.54789710 0.58511495 0.48673036
0.58914122 0.77712959 0.47666552
0.27510000 0.48879516 0.29410167
0.17450049 0.53422473 0.25482812
0.36647173 0.53812694 0.36984570
0.45343729 0.47160216 0.36727409
0.38066144 0.42072463 0.49512092
0.60214532 0.57716371 0.43034522
0.63681207 0.72681721 0.43186447
0.62990383 0.42332737 0.42539119
0.56508228 0.32203041 0.35499163
0.55986437 0.36801588 0.54998819
0.28763066 0.52176793 0.19619102
0.31498629 0.50922172 0.36492917
0.19898278 0.56025609 0.16059224
0.13910652 0.59525190 0.28183072
0.59648888 0.58482604 0.32078160
0.61947843 0.50122502 0.45298142
0.63246460 0.71582769 0.32143962
0.68432956 0.76818908 0.44756551
0.40030948 0.47454594 0.41232815
0.35168741 0.45861272 0.58023458
0.46926908 0.55503952 0.36433790
0.58449929 0.37138992 0.44333042
0.59522561 0.38681798 0.63652299
0.59990292 0.25927281 0.31727408
0.20953928 0.49714707 0.39430262
0.22901763 0.57661847 0.35998856
0.26215733 0.54198455 0.16543211
0.26795206 0.37257995 0.35281948
0.30482679 0.37651301 0.26027297
0.24633751 0.37850983 0.24232342
0.11639553 0.46076101 0.18704488
0.12736324 0.43681489 0.29931180
0.16530123 0.41472721 0.21349881
0.18042545 0.58319874 0.11735614
0.11071826 0.58296318 0.30789207
0.38282845 0.55793081 0.28028342
0.36545541 0.59673457 0.43110931
0.47970355 0.42262969 0.42241665
0.45775979 0.45445993 0.27169332
0.34948463 0.37175173 0.45427826
0.42039463 0.38668910 0.53356313
0.32012189 0.47517630 0.56889811
0.36774877 0.48910911 0.62397883
0.49822678 0.56712506 0.33047220
0.47363107 0.57659105 0.42496902
0.63491580 0.64147802 0.54949751
0.67383183 0.62167335 0.46441792
0.60932055 0.62653448 0.29773259
0.54465412 0.57367915 0.55782048
0.53159878 0.54236504 0.45574624
0.52973145 0.63105371 0.46899881
0.58835260 0.82758475 0.44726725
0.59115822 0.78269445 0.54961656
0.55703908 0.75306885 0.46151971
0.64039708 0.75329786 0.28351431
0.68466297 0.80317364 0.49224865
0.64139251 0.41862038 0.32860854
0.66909001 0.40335763 0.48018468
0.52327376 0.29028363 0.38784918
0.55681354 0.36501880 0.27567467
0.52282365 0.41753129 0.55715601
0.54264006 0.29860125 0.56175673
0.60161583 0.43532028 0.65190596
0.62214146 0.35778630 0.65013422
0.62461946 0.27062556 0.27328580
0.60950733 0.22164771 0.35878199
position of ions in cartesian coordinates (Angst):
6.63464430 10.51550340 5.03770425
8.19351900 7.91176120 4.30517670
4.28711160 9.09084600 3.55663905
19.20462120 12.81337960 7.15095960
16.43691300 11.70229900 7.30095540
17.67423660 15.54259180 7.14998280
8.25300000 9.77590320 4.41152505
5.23501470 10.68449460 3.82242180
10.99415190 10.76253880 5.54768550
13.60311870 9.43204320 5.50911135
11.41984320 8.41449260 7.42681380
18.06435960 11.54327420 6.45517830
19.10436210 14.53634420 6.47796705
18.89711490 8.46654740 6.38086785
16.95246840 6.44060820 5.32487445
16.79593110 7.36031760 8.24982285
8.62891980 10.43535860 2.94286530
9.44958870 10.18443440 5.47393755
5.96948340 11.20512180 2.40888360
4.17319560 11.90503800 4.22746080
17.89466640 11.69652080 4.81172400
18.58435290 10.02450040 6.79472130
18.97393800 14.31655380 4.82159430
20.52988680 15.36378160 6.71348265
12.00928440 9.49091880 6.18492225
10.55062230 9.17225440 8.70351870
14.07807240 11.10079040 5.46506850
17.53497870 7.42779840 6.64995630
17.85676830 7.73635960 9.54784485
17.99708760 5.18545620 4.75911120
6.28617840 9.94294140 5.91453930
6.87052890 11.53236940 5.39982840
7.86471990 10.83969100 2.48148165
8.03856180 7.45159900 5.29229220
9.14480370 7.53026020 3.90409455
7.39012530 7.57019660 3.63485130
3.49186590 9.21522020 2.80567320
3.82089720 8.73629780 4.48967700
4.95903690 8.29454420 3.20248215
5.41276350 11.66397480 1.76034210
3.32154780 11.65926360 4.61838105
11.48485350 11.15861620 4.20425130
10.96366230 11.93469140 6.46663965
14.39110650 8.45259380 6.33624975
13.73279370 9.08919860 4.07539980
10.48453890 7.43503460 6.81417390
12.61183890 7.73378200 8.00344695
9.60365670 9.50352600 8.53347165
11.03246310 9.78218220 9.35968245
14.94680340 11.34250120 4.95708300
14.20893210 11.53182100 6.37453530
19.04747400 12.82956040 8.24246265
20.21495490 12.43346700 6.96626880
18.27961650 12.53068960 4.46598885
16.33962360 11.47358300 8.36730720
15.94796340 10.84730080 6.83619360
15.89194350 12.62107420 7.03498215
17.65057800 16.55169500 6.70900875
17.73474660 15.65388900 8.24424840
16.71117240 15.06137700 6.92279565
19.21191240 15.06595720 4.25271465
20.53988910 16.06347280 7.38372975
19.24177530 8.37240760 4.92912810
20.07270030 8.06715260 7.20277020
15.69821280 5.80567260 5.81773770
16.70440620 7.30037600 4.13512005
15.68470950 8.35062580 8.35734015
16.27920180 5.97202500 8.42635095
18.04847490 8.70640560 9.77858940
18.66424380 7.15572600 9.75201330
18.73858380 5.41251120 4.09928700
18.28521990 4.43295420 5.38172985
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2392
Maximum index for augmentation-charges 1430 (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) : 0.1453043E+04 (-0.4426156E+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 = 15342.66675218
-Hartree energ DENC = -20854.93036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.65803605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02812541
eigenvalues EBANDS = -1105.17318647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.04306625 eV
energy without entropy = 1453.07119166 energy(sigma->0) = 1453.05244138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223059E+04 (-0.1147547E+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 = 15342.66675218
-Hartree energ DENC = -20854.93036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.65803605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05837405
eigenvalues EBANDS = -2328.31826278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.98448939 eV
energy without entropy = 229.92611535 energy(sigma->0) = 229.96503138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5905647E+03 (-0.5870900E+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 = 15342.66675218
-Hartree energ DENC = -20854.93036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.65803605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02713726
eigenvalues EBANDS = -2918.85171755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.58020216 eV
energy without entropy = -360.60733942 energy(sigma->0) = -360.58924791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7222505E+02 (-0.7194479E+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 = 15342.66675218
-Hartree energ DENC = -20854.93036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.65803605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03755178
eigenvalues EBANDS = -2991.08717764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.80524773 eV
energy without entropy = -432.84279951 energy(sigma->0) = -432.81776499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1642917E+01 (-0.1640163E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2771596 magnetization
Broyden mixing:
rms(total) = 0.42732E+01 rms(broyden)= 0.42707E+01
rms(prec ) = 0.44327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -20854.93036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.65803605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03802470
eigenvalues EBANDS = -2992.73056762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44816479 eV
energy without entropy = -434.48618949 energy(sigma->0) = -434.46083969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587719E+02 (-0.1475497E+02)
number of electron 184.0000028 magnetization
augmentation part 6.3857664 magnetization
Broyden mixing:
rms(total) = 0.20879E+01 rms(broyden)= 0.20871E+01
rms(prec ) = 0.21260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21283.16142119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.87437455
PAW double counting = 10162.45772502 -10016.97544045
entropy T*S EENTRO = 0.03614866
eigenvalues EBANDS = -2538.71082151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.57097714 eV
energy without entropy = -388.60712580 energy(sigma->0) = -388.58302669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471337E+01 (-0.1314008E+01)
number of electron 184.0000028 magnetization
augmentation part 6.0964099 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
1.2912 1.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21426.69745619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.06136992
PAW double counting = 15127.79708508 -14983.04902608
entropy T*S EENTRO = 0.01745256
eigenvalues EBANDS = -2399.13752292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09963985 eV
energy without entropy = -385.11709241 energy(sigma->0) = -385.10545737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1465486E+01 (-0.1828572E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1891057 magnetization
Broyden mixing:
rms(total) = 0.42853E+00 rms(broyden)= 0.42847E+00
rms(prec ) = 0.44812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.2754 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21501.12319010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.03544421
PAW double counting = 17391.38004888 -17246.84950104
entropy T*S EENTRO = 0.05053112
eigenvalues EBANDS = -2327.03594504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63415418 eV
energy without entropy = -383.68468530 energy(sigma->0) = -383.65099789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5281282E+00 (-0.1284624E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1666882 magnetization
Broyden mixing:
rms(total) = 0.11022E+00 rms(broyden)= 0.11008E+00
rms(prec ) = 0.12973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.3231 1.0603 1.0603 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21585.50638189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13880589
PAW double counting = 19075.63949839 -18931.41162060
entropy T*S EENTRO = 0.02824553
eigenvalues EBANDS = -2245.90303109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10602598 eV
energy without entropy = -383.13427151 energy(sigma->0) = -383.11544116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6400700E-01 (-0.1476978E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1529266 magnetization
Broyden mixing:
rms(total) = 0.88941E-01 rms(broyden)= 0.88869E-01
rms(prec ) = 0.10635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.3048 1.1677 0.9389 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21604.60235607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67904514
PAW double counting = 19168.86793162 -19024.62229804
entropy T*S EENTRO = 0.03528358
eigenvalues EBANDS = -2227.30808298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04201898 eV
energy without entropy = -383.07730255 energy(sigma->0) = -383.05378017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2556955E-01 (-0.1623076E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1536672 magnetization
Broyden mixing:
rms(total) = 0.97653E-01 rms(broyden)= 0.97487E-01
rms(prec ) = 0.11275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.2381 1.3825 1.1133 1.1133 0.9077 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21614.79563341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83942216
PAW double counting = 19165.77614634 -19021.49080627
entropy T*S EENTRO = 0.04854660
eigenvalues EBANDS = -2217.30258263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01644943 eV
energy without entropy = -383.06499603 energy(sigma->0) = -383.03263163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2075387E-01 (-0.9428983E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1512998 magnetization
Broyden mixing:
rms(total) = 0.10491E+00 rms(broyden)= 0.10466E+00
rms(prec ) = 0.11938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.0051 2.0051 1.0728 1.0728 0.7061 0.7061 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21628.16391578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04023958
PAW double counting = 19148.65679990 -19004.32028573
entropy T*S EENTRO = 0.04934019
eigenvalues EBANDS = -2204.16633150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99569556 eV
energy without entropy = -383.04503576 energy(sigma->0) = -383.01214229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1648552E-01 (-0.2674467E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1508896 magnetization
Broyden mixing:
rms(total) = 0.55514E-01 rms(broyden)= 0.55131E-01
rms(prec ) = 0.68930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.2759 2.2759 1.0957 1.0957 0.8105 0.8105 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21637.80363998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20447428
PAW double counting = 19142.66945782 -18998.31285995
entropy T*S EENTRO = 0.04814155
eigenvalues EBANDS = -2194.69324155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97921004 eV
energy without entropy = -383.02735160 energy(sigma->0) = -382.99525723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1427203E-01 (-0.3516477E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1483435 magnetization
Broyden mixing:
rms(total) = 0.28986E-01 rms(broyden)= 0.28845E-01
rms(prec ) = 0.39706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
2.5390 2.5390 1.0921 1.0921 0.9427 0.9427 0.7846 0.3554 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21652.09944972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44368967
PAW double counting = 19141.85812047 -18997.47480345
entropy T*S EENTRO = 0.04972601
eigenvalues EBANDS = -2180.65067877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96493801 eV
energy without entropy = -383.01466402 energy(sigma->0) = -382.98151335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1414611E-02 (-0.1175300E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1456756 magnetization
Broyden mixing:
rms(total) = 0.21771E-01 rms(broyden)= 0.21761E-01
rms(prec ) = 0.29657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.8790 2.7039 1.1744 1.1744 1.0617 1.0617 0.9531 0.6554 0.3627 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21665.44792728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62665735
PAW double counting = 19127.33681159 -18982.93353512
entropy T*S EENTRO = 0.05100772
eigenvalues EBANDS = -2167.50499545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96352340 eV
energy without entropy = -383.01453112 energy(sigma->0) = -382.98052597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7089585E-02 (-0.9558583E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1449656 magnetization
Broyden mixing:
rms(total) = 0.26751E-01 rms(broyden)= 0.26718E-01
rms(prec ) = 0.31671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
3.0629 2.5884 1.1576 1.1576 1.0645 1.0645 0.9889 0.5504 0.5504 0.3592
0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21676.94748794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73479972
PAW double counting = 19102.95940248 -18958.53876667
entropy T*S EENTRO = 0.04980199
eigenvalues EBANDS = -2156.13682035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97061298 eV
energy without entropy = -383.02041497 energy(sigma->0) = -382.98721365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1467249E-02 (-0.4109662E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1457304 magnetization
Broyden mixing:
rms(total) = 0.24876E-01 rms(broyden)= 0.24857E-01
rms(prec ) = 0.29620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
3.5094 2.4975 1.3548 1.1701 1.1701 1.0282 1.0282 0.9058 0.5647 0.5647
0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21678.75085383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75393885
PAW double counting = 19103.05497044 -18958.63267001
entropy T*S EENTRO = 0.05090867
eigenvalues EBANDS = -2154.35683212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97208023 eV
energy without entropy = -383.02298890 energy(sigma->0) = -382.98904979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1125528E-01 (-0.1410743E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1450224 magnetization
Broyden mixing:
rms(total) = 0.22422E-01 rms(broyden)= 0.22296E-01
rms(prec ) = 0.25721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
4.0854 2.4666 1.9309 1.0268 1.0268 1.1356 1.1356 1.0110 0.6202 0.5500
0.5500 0.3592 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21687.64728562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82745916
PAW double counting = 19098.87936983 -18954.45535062
entropy T*S EENTRO = 0.05176396
eigenvalues EBANDS = -2145.54775001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98333552 eV
energy without entropy = -383.03509948 energy(sigma->0) = -383.00059017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5309019E-02 (-0.1994853E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1445614 magnetization
Broyden mixing:
rms(total) = 0.17041E-01 rms(broyden)= 0.17035E-01
rms(prec ) = 0.19110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
4.3636 2.4067 1.9524 1.1963 1.1963 1.1585 1.1585 0.8902 0.8655 0.8655
0.3596 0.3596 0.5121 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21691.63568972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85021126
PAW double counting = 19094.04990542 -18949.62392993
entropy T*S EENTRO = 0.05092043
eigenvalues EBANDS = -2141.58851977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98864453 eV
energy without entropy = -383.03956497 energy(sigma->0) = -383.00561801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6977597E-02 (-0.1585800E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1443845 magnetization
Broyden mixing:
rms(total) = 0.62433E-02 rms(broyden)= 0.62006E-02
rms(prec ) = 0.77147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
5.3287 2.6614 2.3326 1.2557 1.2557 1.3115 1.0776 1.0776 0.8721 0.8721
0.7585 0.5342 0.5342 0.3595 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21694.12536581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85429559
PAW double counting = 19095.59529531 -18951.16832909
entropy T*S EENTRO = 0.05051435
eigenvalues EBANDS = -2139.11049027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99562213 eV
energy without entropy = -383.04613649 energy(sigma->0) = -383.01246025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7811785E-02 (-0.6837281E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1441960 magnetization
Broyden mixing:
rms(total) = 0.36488E-02 rms(broyden)= 0.36385E-02
rms(prec ) = 0.45254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
6.2369 2.8436 2.3819 1.5027 1.3400 1.3400 1.0512 1.0512 0.8851 0.8851
0.8249 0.8249 0.3596 0.3596 0.5343 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21697.03149017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85478565
PAW double counting = 19095.53863912 -18951.11099763
entropy T*S EENTRO = 0.05083298
eigenvalues EBANDS = -2136.21366165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00343392 eV
energy without entropy = -383.05426690 energy(sigma->0) = -383.02037824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4153453E-02 (-0.2992608E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1445017 magnetization
Broyden mixing:
rms(total) = 0.26705E-02 rms(broyden)= 0.26609E-02
rms(prec ) = 0.31717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
6.4279 2.9396 2.3911 1.4870 1.4870 1.2574 1.1115 1.1115 0.8764 0.8764
0.8293 0.8157 0.8157 0.3596 0.3596 0.5346 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21698.15144304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85193628
PAW double counting = 19095.71489482 -18951.28618280
entropy T*S EENTRO = 0.05083278
eigenvalues EBANDS = -2135.09608319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00758737 eV
energy without entropy = -383.05842015 energy(sigma->0) = -383.02453163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2292920E-02 (-0.7598474E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1443621 magnetization
Broyden mixing:
rms(total) = 0.18765E-02 rms(broyden)= 0.18761E-02
rms(prec ) = 0.22978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
6.9402 3.2296 2.3444 1.9075 1.9075 1.2923 1.2923 1.2262 0.8775 0.8775
0.9336 0.9336 0.8285 0.8285 0.3596 0.3596 0.5341 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21698.43578608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84952509
PAW double counting = 19096.87961711 -18952.45125112
entropy T*S EENTRO = 0.05079600
eigenvalues EBANDS = -2134.81123906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00988029 eV
energy without entropy = -383.06067629 energy(sigma->0) = -383.02681229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3149903E-02 (-0.1817807E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1442126 magnetization
Broyden mixing:
rms(total) = 0.18546E-02 rms(broyden)= 0.18532E-02
rms(prec ) = 0.21208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
7.4294 3.7427 2.3547 2.3547 1.4757 1.4757 1.1619 1.1619 0.9724 0.9724
0.8905 0.8905 0.9741 0.8051 0.8051 0.3596 0.3596 0.5341 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21698.89845544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84540828
PAW double counting = 19099.17244066 -18954.74413907
entropy T*S EENTRO = 0.05072680
eigenvalues EBANDS = -2134.34746920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01303019 eV
energy without entropy = -383.06375700 energy(sigma->0) = -383.02993913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9653256E-03 (-0.4460112E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1442057 magnetization
Broyden mixing:
rms(total) = 0.11892E-02 rms(broyden)= 0.11873E-02
rms(prec ) = 0.13434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.7921 4.0518 2.4668 2.4668 1.5755 1.5755 1.1515 1.1515 0.8824 0.8824
1.0929 1.0111 1.0111 0.9036 0.9036 0.7933 0.3596 0.3596 0.5339 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.03428174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84366082
PAW double counting = 19099.57721587 -18955.14882721
entropy T*S EENTRO = 0.05083865
eigenvalues EBANDS = -2134.21105968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01399552 eV
energy without entropy = -383.06483417 energy(sigma->0) = -383.03094173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6407728E-03 (-0.3111283E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1442216 magnetization
Broyden mixing:
rms(total) = 0.79890E-03 rms(broyden)= 0.79779E-03
rms(prec ) = 0.91618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
7.9754 4.4120 2.4834 2.4834 1.5169 1.5169 1.3427 1.2140 1.2140 1.1092
1.1092 0.8922 0.8922 0.8468 0.8468 0.8447 0.8447 0.3596 0.3596 0.5340
0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.08174743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84187605
PAW double counting = 19098.80712140 -18954.37845738
entropy T*S EENTRO = 0.05085576
eigenvalues EBANDS = -2134.16274246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01463629 eV
energy without entropy = -383.06549205 energy(sigma->0) = -383.03158821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3513662E-03 (-0.1310669E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1442404 magnetization
Broyden mixing:
rms(total) = 0.69563E-03 rms(broyden)= 0.69315E-03
rms(prec ) = 0.78568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
8.2851 4.8101 2.4781 2.4781 2.0518 2.0518 1.2527 1.2527 1.0079 1.0079
1.0637 1.0637 0.8903 0.8903 0.9184 0.9184 0.7977 0.7977 0.3596 0.3596
0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.09514555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84108410
PAW double counting = 19098.45962986 -18954.03104610
entropy T*S EENTRO = 0.05081611
eigenvalues EBANDS = -2134.14878386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01498766 eV
energy without entropy = -383.06580377 energy(sigma->0) = -383.03192636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2104926E-03 (-0.9206663E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1442275 magnetization
Broyden mixing:
rms(total) = 0.42757E-03 rms(broyden)= 0.42636E-03
rms(prec ) = 0.47618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
8.3776 5.1215 2.6597 2.6597 2.0989 2.0989 1.2355 1.2355 1.1111 1.1111
1.0910 1.0910 0.8906 0.8906 1.0119 0.8608 0.8608 0.7911 0.7911 0.3596
0.3596 0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.12345888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84104978
PAW double counting = 19098.52447411 -18954.09594560
entropy T*S EENTRO = 0.05078194
eigenvalues EBANDS = -2134.12055728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01519815 eV
energy without entropy = -383.06598009 energy(sigma->0) = -383.03212546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1087346E-03 (-0.4946155E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1442222 magnetization
Broyden mixing:
rms(total) = 0.42696E-03 rms(broyden)= 0.42583E-03
rms(prec ) = 0.48106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
8.4724 5.3969 2.7053 2.7053 1.7658 1.7658 1.4315 1.4315 1.0919 1.0919
1.2014 1.2014 1.0802 0.9759 0.9759 0.8995 0.8995 0.8168 0.7959 0.7959
0.3596 0.3596 0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.13656363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84117485
PAW double counting = 19098.63109365 -18954.20258609
entropy T*S EENTRO = 0.05078408
eigenvalues EBANDS = -2134.10766753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01530689 eV
energy without entropy = -383.06609097 energy(sigma->0) = -383.03223491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4299287E-04 (-0.2330405E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1442200 magnetization
Broyden mixing:
rms(total) = 0.16883E-03 rms(broyden)= 0.16824E-03
rms(prec ) = 0.19636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
8.5305 5.5609 2.9099 2.6674 2.0615 2.0615 1.8334 1.0840 1.0840 1.1975
1.1975 1.1991 1.0729 1.0729 0.8865 0.8865 0.3596 0.3596 0.5340 0.5340
0.9738 0.8358 0.8358 0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.14140704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84119648
PAW double counting = 19098.79125165 -18954.36278704
entropy T*S EENTRO = 0.05079813
eigenvalues EBANDS = -2134.10285983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01534988 eV
energy without entropy = -383.06614800 energy(sigma->0) = -383.03228259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4333125E-04 (-0.1725948E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1442161 magnetization
Broyden mixing:
rms(total) = 0.21841E-03 rms(broyden)= 0.21775E-03
rms(prec ) = 0.24088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
8.6002 6.2135 3.3517 2.4933 2.2494 2.2494 1.5563 1.5563 1.1128 1.1128
1.2393 1.2393 1.0489 1.0489 0.8868 0.8868 1.0585 1.0585 0.3596 0.3596
0.5340 0.5340 0.8840 0.8840 0.8064 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.15103687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84132376
PAW double counting = 19098.86040935 -18954.43196805
entropy T*S EENTRO = 0.05080232
eigenvalues EBANDS = -2134.09338150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01539321 eV
energy without entropy = -383.06619553 energy(sigma->0) = -383.03232732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2168634E-04 (-0.8777407E-07)
number of electron 184.0000027 magnetization
augmentation part 6.1442091 magnetization
Broyden mixing:
rms(total) = 0.11750E-03 rms(broyden)= 0.11740E-03
rms(prec ) = 0.13151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.6751 6.2045 3.7003 2.1750 2.1750 2.3471 2.2841 1.4243 1.4243 1.0451
1.0451 1.1430 1.1430 1.2072 0.8896 0.8896 0.3596 0.3596 0.5340 0.5340
1.0369 1.0369 0.9001 0.9001 0.8055 0.8055 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.15485423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84128603
PAW double counting = 19098.83400557 -18954.40556787
entropy T*S EENTRO = 0.05080457
eigenvalues EBANDS = -2134.08954674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01541490 eV
energy without entropy = -383.06621947 energy(sigma->0) = -383.03234975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9723663E-05 (-0.4734931E-07)
number of electron 184.0000027 magnetization
augmentation part 6.1442091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15342.66675218
-Hartree energ DENC = -21699.15876407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84127192
PAW double counting = 19098.72364577 -18954.29517791
entropy T*S EENTRO = 0.05080273
eigenvalues EBANDS = -2134.08566085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01542462 eV
energy without entropy = -383.06622735 energy(sigma->0) = -383.03235886
--------------------------------------------------------------------------------------------------------
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 -57.5420 2 -57.3798 3 -57.9383 4 -57.6322 5 -57.4921
6 -58.0516 7 -93.0088 8 -93.4866 9 -92.9701 10 -92.7190
11 -92.7159 12 -93.1741 13 -93.6133 14 -93.1642 15 -92.8070
16 -92.7870 17 -79.3140 18 -79.6354 19 -80.3972 20 -80.2105
21 -79.6894 22 -79.8988 23 -80.5420 24 -80.3110 25 -71.9475
26 -72.2101 27 -72.1181 28 -71.9511 29 -72.1644 30 -72.3142
31 -41.6618 32 -41.5656 33 -43.3660 34 -41.1783 35 -41.1332
36 -41.2393 37 -41.7369 38 -41.7710 39 -41.7040 40 -44.7230
41 -44.6613 42 -39.6680 43 -39.6981 44 -39.7847 45 -39.7349
46 -39.6780 47 -39.7868 48 -42.9094 49 -42.9320 50 -42.6156
51 -42.8565 52 -41.8395 53 -41.8024 54 -43.6779 55 -41.4894
56 -41.5515 57 -41.5740 58 -41.8387 59 -41.8660 60 -41.8104
61 -44.8581 62 -44.7547 63 -39.9429 64 -39.8767 65 -39.8365
66 -39.8172 67 -39.7311 68 -39.7991 69 -42.9390 70 -42.9416
71 -43.0180 72 -43.0353
E-fermi : -5.1899 XC(G=0): -1.0190 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1011 2.00000
2 -24.9728 2.00000
3 -24.5488 2.00000
4 -24.4163 2.00000
5 -24.2933 2.00000
6 -24.0055 2.00000
7 -23.7777 2.00000
8 -23.4717 2.00000
9 -20.5716 2.00000
10 -20.5181 2.00000
11 -20.3427 2.00000
12 -20.3300 2.00000
13 -19.5679 2.00000
14 -19.5348 2.00000
15 -17.4011 2.00000
16 -17.1933 2.00000
17 -16.9369 2.00000
18 -16.6610 2.00000
19 -16.5240 2.00000
20 -16.2342 2.00000
21 -13.7776 2.00000
22 -13.5568 2.00000
23 -13.4323 2.00000
24 -13.1878 2.00000
25 -12.8132 2.00000
26 -12.7698 2.00000
27 -12.6023 2.00000
28 -12.4784 2.00000
29 -12.3132 2.00000
30 -12.0781 2.00000
31 -11.7675 2.00000
32 -11.5554 2.00000
33 -11.4364 2.00000
34 -11.3364 2.00000
35 -11.3333 2.00000
36 -10.9345 2.00000
37 -10.6132 2.00000
38 -10.5217 2.00000
39 -10.3294 2.00000
40 -10.1494 2.00000
41 -10.1156 2.00000
42 -9.8984 2.00000
43 -9.8871 2.00000
44 -9.7530 2.00000
45 -9.7360 2.00000
46 -9.6950 2.00000
47 -9.5707 2.00000
48 -9.5285 2.00000
49 -9.4718 2.00000
50 -9.4001 2.00000
51 -9.3584 2.00000
52 -9.2747 2.00000
53 -9.1377 2.00000
54 -9.0545 2.00000
55 -9.0459 2.00000
56 -8.8885 2.00000
57 -8.8837 2.00000
58 -8.7023 2.00000
59 -8.6450 2.00000
60 -8.6010 2.00000
61 -8.5242 2.00000
62 -8.4161 2.00000
63 -8.2051 2.00000
64 -8.1770 2.00000
65 -8.1518 2.00000
66 -8.0231 2.00000
67 -7.9127 2.00000
68 -7.8726 2.00000
69 -7.8323 2.00000
70 -7.7514 2.00000
71 -7.5551 2.00000
72 -7.5012 2.00000
73 -7.4524 2.00000
74 -7.3238 2.00000
75 -7.2512 2.00000
76 -7.1353 2.00000
77 -7.0364 2.00000
78 -6.9829 2.00000
79 -6.9382 2.00000
80 -6.8606 2.00000
81 -6.8056 2.00000
82 -6.7212 2.00000
83 -6.6713 2.00000
84 -6.4941 2.00000
85 -6.1421 2.00000
86 -6.0796 2.00000
87 -5.8804 2.00001
88 -5.8229 2.00007
89 -5.4106 2.06559
90 -5.3939 2.05418
91 -5.3541 1.99056
92 -5.3217 1.88959
93 -0.8406 -0.00000
94 -0.7379 -0.00000
95 -0.4076 -0.00000
96 -0.2774 -0.00000
97 -0.1891 -0.00000
98 -0.1128 -0.00000
99 -0.0208 -0.00000
100 0.0210 -0.00000
101 0.1743 0.00000
102 0.2431 0.00000
103 0.2645 0.00000
104 0.3519 0.00000
105 0.3824 0.00000
106 0.4234 0.00000
107 0.5157 0.00000
108 0.5619 0.00000
109 0.5882 0.00000
110 0.6251 0.00000
111 0.6717 0.00000
112 0.6737 0.00000
113 0.7025 0.00000
114 0.7250 0.00000
115 0.7698 0.00000
116 0.8027 0.00000
117 0.8123 0.00000
118 0.8377 0.00000
119 0.8486 0.00000
120 0.8862 0.00000
121 0.9093 0.00000
122 0.9337 0.00000
123 0.9783 0.00000
124 1.0591 0.00000
125 1.0773 0.00000
126 1.0871 0.00000
127 1.1213 0.00000
128 1.1406 0.00000
129 1.1696 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.100 0.201 -0.040 0.015 0.031 -0.006
-3.067 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4801.27691 4671.19878 5870.17831 712.14185 -482.13339 1207.02463
Hartree 6756.53973 6796.24749 8146.37427 622.12092 -409.61026 1167.23681
E(xc) -724.29027 -724.76583 -724.60153 0.22923 -0.31782 -0.01140
Local -13546.36677-13456.38236-15988.35404 -1329.06843 870.60180 -2377.17836
n-local -65.58473 -61.64117 -63.14553 -0.85683 -0.03685 -2.24478
augment 10.81491 10.08705 10.00252 -0.31255 1.41152 -0.00409
Kinetic 2749.57007 2743.24157 2727.36250 -2.40423 21.09729 7.13252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2774045 -9.2517272 -9.4207481 1.8499564 1.0122857 1.9553272
in kB -0.9394820 -1.6469897 -1.6770788 0.3293287 0.1802068 0.3480868
external PRESSURE = -1.4211835 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.329E+01 0.891E-04 -.230E-04 0.141E-03
0.638E+02 0.184E+03 0.284E+02 -.635E+02 -.181E+03 -.282E+02 -.314E+00 -.306E+01 -.261E+00 0.135E-03 -.436E-04 0.304E-04
0.159E+03 0.112E+03 0.250E+02 -.157E+03 -.109E+03 -.247E+02 -.165E+01 -.260E+01 -.253E+00 -.171E-04 -.957E-05 0.151E-05
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0.505E+02 -.827E+02 -.119E+03 -.468E+02 0.835E+02 0.118E+03 -.392E+01 -.105E+01 0.196E+00 -.275E-03 0.779E-04 -.143E-04
0.497E+02 -.155E+03 -.626E+02 -.475E+02 0.154E+03 0.613E+02 -.215E+01 0.164E+01 0.122E+01 -.936E-04 -.686E-04 0.115E-03
0.915E+02 0.555E+02 -.420E+00 -.936E+02 -.572E+02 -.111E+01 0.208E+01 0.174E+01 0.151E+01 0.175E-03 -.685E-05 0.136E-04
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-.752E+02 -.645E+02 0.264E+03 0.111E+03 0.617E+02 -.274E+03 -.360E+02 0.278E+01 0.104E+02 0.327E-03 -.630E-04 -.316E-04
0.907E+02 -.563E+02 -.104E+03 -.974E+02 0.535E+02 0.122E+03 0.660E+01 0.284E+01 -.177E+02 0.419E-03 -.554E-04 0.224E-03
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-.558E+02 0.138E+03 0.147E+01 0.546E+02 -.139E+03 -.994E+00 0.126E+01 0.674E+00 -.387E+00 -.174E-03 0.246E-03 0.138E-03
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0.107E+02 -.739E+02 -.428E+02 -.956E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.213E-04 -.138E-04 0.384E-04
0.468E+02 -.465E+02 0.778E+02 -.530E+02 0.499E+02 -.818E+02 0.614E+01 -.337E+01 0.395E+01 0.765E-04 -.278E-04 0.130E-05
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0.419E+01 0.677E+02 0.278E+02 -.935E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.157E-04 -.141E-04 -.148E-04
0.657E+02 -.600E+02 0.934E+02 -.703E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 0.172E-04 -.127E-04 -.331E-04
0.114E+03 0.185E+00 -.450E+02 -.122E+03 -.206E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.176E-04 -.947E-05 0.414E-04
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0.115E+02 -.634E+02 -.283E+02 -.116E+02 0.659E+02 0.302E+02 0.588E-01 -.245E+01 -.190E+01 0.460E-04 -.483E-04 0.755E-05
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0.285E+02 0.608E+02 -.213E+01 -.305E+02 -.629E+02 0.858E+00 0.194E+01 0.205E+01 0.129E+01 0.316E-04 0.470E-04 0.180E-04
-.136E+02 0.447E+02 -.339E+02 0.161E+02 -.462E+02 0.351E+02 -.249E+01 0.145E+01 -.121E+01 -.594E-04 0.629E-04 -.396E-04
0.879E+02 -.192E+02 -.267E+02 -.946E+02 0.215E+02 0.256E+02 0.673E+01 -.225E+01 0.116E+01 0.777E-04 -.871E-05 0.367E-05
-.172E+02 -.434E+02 -.799E+02 0.206E+02 0.476E+02 0.847E+02 -.340E+01 -.423E+01 -.471E+01 -.267E-04 -.179E-04 -.691E-04
-.414E+02 -.337E+02 0.616E+02 0.466E+02 0.352E+02 -.651E+02 -.567E+01 -.170E+01 0.339E+01 -.164E-03 -.241E-04 0.417E-04
0.969E+01 -.565E+02 -.606E+02 -.910E+01 0.598E+02 0.674E+02 -.908E+00 -.318E+01 -.646E+01 -.758E-04 -.666E-04 -.118E-03
-.223E+02 -.115E+02 -.867E+02 0.217E+02 0.116E+02 0.919E+02 0.727E+00 -.446E-01 -.523E+01 -.263E-04 0.119E-04 0.232E-04
-.969E+02 0.160E+02 -.749E+01 0.102E+03 -.178E+02 0.666E+01 -.498E+01 0.192E+01 0.877E+00 -.212E-04 0.697E-05 0.559E-06
-.392E+02 -.628E+02 0.775E+02 0.422E+02 0.696E+02 -.805E+02 -.308E+01 -.675E+01 0.302E+01 -.282E-04 -.496E-05 -.409E-04
0.133E+02 -.581E+01 -.854E+02 -.135E+02 0.489E+01 0.908E+02 0.590E+00 0.123E+01 -.527E+01 -.554E-04 0.292E-04 0.161E-04
0.281E+02 0.290E+02 -.636E+00 -.311E+02 -.336E+02 -.179E+01 0.247E+01 0.442E+01 0.229E+01 -.105E-03 0.447E-04 -.251E-04
0.401E+02 -.685E+02 -.883E+01 -.427E+02 0.729E+02 0.767E+01 0.262E+01 -.447E+01 0.128E+01 -.604E-04 -.229E-04 -.211E-05
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.163E+02 0.177E+00 -.492E+01 0.213E+01 -.214E-04 -.467E-04 0.288E-04
0.323E+01 -.368E+02 -.737E+02 -.300E+01 0.374E+02 0.790E+02 -.221E+00 -.562E+00 -.532E+01 -.203E-04 -.186E-04 0.465E-04
0.612E+02 -.171E+02 -.805E-01 -.660E+02 0.147E+02 -.102E+01 0.475E+01 0.231E+01 0.110E+01 -.254E-04 -.235E-04 0.193E-04
-.364E+02 -.897E+02 0.873E+02 0.385E+02 0.960E+02 -.923E+02 -.203E+01 -.628E+01 0.504E+01 -.172E-04 -.384E-04 -.386E-04
-.385E+02 -.908E+02 -.711E+02 0.388E+02 0.969E+02 0.768E+02 -.335E+00 -.604E+01 -.570E+01 -.127E-04 -.173E-04 0.379E-04
-.491E+02 0.155E+02 0.522E+02 0.498E+02 -.157E+02 -.552E+02 -.721E+00 0.143E+00 0.298E+01 0.532E-04 0.670E-04 -.573E-04
-.739E+02 0.261E+02 -.192E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.825E+00 -.172E+01 0.693E-04 0.157E-04 0.304E-04
0.354E+02 0.475E+02 0.138E+01 -.381E+02 -.488E+02 -.386E+00 0.264E+01 0.133E+01 -.986E+00 -.146E-03 -.224E-06 0.191E-04
0.467E+01 0.327E+01 0.549E+02 -.522E+01 -.146E+01 -.574E+02 0.550E+00 -.179E+01 0.249E+01 -.839E-04 0.925E-04 -.634E-04
0.309E+02 -.335E+00 -.321E+02 -.332E+02 0.234E+01 0.324E+02 0.232E+01 -.201E+01 -.223E+00 -.973E-04 0.596E-04 0.252E-04
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.627E+02 0.264E+02 0.110E+01 0.286E+01 -.395E+00 -.534E-04 -.232E-04 0.348E-04
-.308E+02 -.573E+02 -.570E+02 0.321E+02 0.643E+02 0.588E+02 -.130E+01 -.689E+01 -.172E+01 -.101E-04 -.996E-05 0.255E-04
-.779E+02 0.581E+02 -.461E+02 0.837E+02 -.623E+02 0.476E+02 -.569E+01 0.416E+01 -.154E+01 -.230E-04 0.452E-04 0.157E-04
-.718E+02 0.121E+02 0.651E+02 0.770E+02 -.106E+02 -.698E+02 -.515E+01 -.157E+01 0.473E+01 0.136E-03 0.603E-04 -.120E-03
-.365E+02 0.840E+02 -.328E+02 0.385E+02 -.893E+02 0.371E+02 -.195E+01 0.535E+01 -.433E+01 0.420E-04 -.125E-03 0.117E-03
-----------------------------------------------------------------------------------------------
0.332E+02 -.538E+02 -.327E+02 -.249E-12 -.995E-13 -.924E-13 -.331E+02 0.538E+02 0.328E+02 -.117E-02 0.191E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63464 10.51550 5.03770 -0.000914 0.000461 -0.000716
8.19352 7.91176 4.30518 0.000823 -0.002571 0.007017
4.28711 9.09085 3.55664 0.008020 0.002210 -0.001865
19.20462 12.81338 7.15096 0.339957 0.131488 0.033476
16.43691 11.70230 7.30096 -0.294253 -0.296690 -0.070152
17.67424 15.54259 7.14998 0.000874 -0.007771 -0.005312
8.25300 9.77590 4.41153 -0.011059 -0.006867 -0.016867
5.23501 10.68449 3.82242 0.000774 0.008657 0.004500
10.99415 10.76254 5.54769 -0.086366 0.001170 -0.016367
13.60312 9.43204 5.50911 0.117258 0.261160 -0.052201
11.41984 8.41449 7.42681 -0.037097 -0.108130 0.000674
18.06436 11.54327 6.45518 -0.126303 0.042402 0.207939
19.10436 14.53634 6.47797 0.050392 0.084403 -0.019908
18.89711 8.46655 6.38087 0.025486 -0.050178 -0.038074
16.95247 6.44061 5.32487 -0.055701 -0.001287 -0.038977
16.79593 7.36032 8.24982 -0.003670 -0.010073 0.002172
8.62892 10.43536 2.94287 0.004730 -0.012920 -0.010700
9.44959 10.18443 5.47394 -0.072891 0.025324 0.019523
5.96948 11.20512 2.40888 -0.001697 0.001203 0.011365
4.17320 11.90504 4.22746 0.003307 0.008604 0.003835
17.89467 11.69652 4.81172 0.003729 0.002594 0.168745
18.58435 10.02450 6.79472 0.154470 0.012943 -0.000262
18.97394 14.31655 4.82159 0.020637 0.003811 -0.007847
20.52989 15.36378 6.71348 0.039330 0.072243 -0.007675
12.00928 9.49092 6.18492 0.012148 -0.053782 -0.176800
10.55062 9.17225 8.70352 -0.048971 0.028365 0.060685
14.07807 11.10079 5.46507 0.704582 0.159133 -0.194291
17.53498 7.42780 6.64996 0.016597 0.025018 0.085355
17.85677 7.73636 9.54784 -0.012047 -0.016181 0.008274
17.99709 5.18546 4.75911 0.029947 -0.004253 0.011967
6.28618 9.94294 5.91454 -0.002319 0.003672 0.000726
6.87053 11.53237 5.39983 -0.000590 -0.006317 -0.005023
7.86472 10.83969 2.48148 -0.007639 0.001599 -0.005666
8.03856 7.45160 5.29229 -0.005238 -0.007445 0.009262
9.14480 7.53026 3.90409 0.000249 -0.000263 -0.002026
7.39013 7.57020 3.63485 -0.003154 0.001812 -0.003301
3.49187 9.21522 2.80567 -0.001705 0.001945 -0.001075
3.82090 8.73630 4.48968 0.000712 0.006857 -0.005330
4.95904 8.29454 3.20248 -0.004712 -0.007051 -0.001406
5.41276 11.66397 1.76034 -0.008608 0.005639 -0.004784
3.32155 11.65926 4.61838 -0.007927 -0.014669 0.005697
11.48485 11.15862 4.20425 -0.045595 -0.016157 -0.059747
10.96366 11.93469 6.46664 0.008363 0.031538 0.026657
14.39111 8.45259 6.33625 -0.038213 0.128492 -0.109624
13.73279 9.08920 4.07540 -0.158309 -0.362204 -0.218956
10.48454 7.43503 6.81417 -0.070906 -0.089942 0.024052
12.61184 7.73378 8.00345 0.007690 -0.009796 0.022601
9.60366 9.50353 8.53347 -0.003497 0.003144 0.014554
11.03246 9.78218 9.35968 -0.010529 0.011981 0.018950
14.94680 11.34250 4.95708 -0.527256 -0.219645 -0.147182
14.20893 11.53182 6.37454 -0.318641 0.144240 0.271532
19.04747 12.82956 8.24246 0.065824 -0.004255 -0.013373
20.21495 12.43347 6.96627 0.411395 0.109147 0.043614
18.27962 12.53069 4.46599 -0.058960 0.011669 -0.010396
16.33962 11.47358 8.36731 0.397815 0.312688 0.209061
15.94796 10.84730 6.83619 -0.541197 -0.174882 -0.140333
15.89194 12.62107 7.03498 0.030193 -0.068681 0.126297
17.65058 16.55169 6.70901 0.011984 -0.017196 0.001004
17.73475 15.65389 8.24425 0.006683 -0.000630 -0.006502
16.71117 15.06138 6.92280 0.000635 -0.005404 -0.002980
19.21191 15.06596 4.25271 -0.006106 -0.008594 -0.007391
20.53989 16.06347 7.38373 0.005222 0.017030 -0.002797
19.24178 8.37241 4.92913 0.005491 -0.015326 -0.005079
20.07270 8.06715 7.20277 0.028261 -0.034373 0.016261
15.69821 5.80567 5.81774 -0.008257 -0.020983 0.005240
16.70441 7.30038 4.13512 -0.000670 0.010586 -0.026259
15.68471 8.35063 8.35734 0.025577 -0.012486 0.012837
16.27920 5.97202 8.42635 0.005478 0.000399 -0.010722
18.04847 8.70641 9.77859 0.000169 0.051182 0.010806
18.66424 7.15573 9.75201 0.057691 -0.043068 0.016619
18.73858 5.41251 4.09929 -0.022084 -0.021066 0.018932
18.28522 4.43295 5.38173 0.000589 0.006325 -0.032259
-----------------------------------------------------------------------------------
total drift: 0.054711 -0.027458 0.041278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0154246195 eV
energy without entropy= -383.0662273512 energy(sigma->0) = -383.03235886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 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 1.512 0.014 2.200
5 0.676 1.526 0.018 2.220
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.948
9 0.679 0.963 0.267 1.909
10 0.683 0.992 0.239 1.914
11 0.680 0.989 0.240 1.910
12 0.668 0.982 0.351 2.000
13 0.672 0.961 0.320 1.954
14 0.674 0.968 0.276 1.918
15 0.679 0.983 0.237 1.899
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.945 0.010 4.200
22 1.234 2.982 0.005 4.221
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.204 0.006 3.184
26 0.963 2.237 0.014 3.214
27 0.979 2.209 0.015 3.204
28 0.975 2.196 0.006 3.176
29 0.961 2.244 0.014 3.219
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.157 0.004 0.000 0.161
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.163
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.164 0.002 0.000 0.167
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.85 3.06 92.05
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 714.467
User time (sec): 636.416
System time (sec): 78.052
Elapsed time (sec): 715.146
Maximum memory used (kb): 1305460.
Average memory used (kb): N/A
Minor page faults: 379225
Major page faults: 0
Voluntary context switches: 13486