./neb0_image10_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:25:51
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 0.226 0.525 0.343- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.278 0.395 0.294- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.147 0.454 0.245- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.634 0.641 0.469- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.538 0.583 0.471- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.585 0.778 0.469- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.280 0.488 0.301- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.179 0.533 0.262- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.371 0.537 0.377- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.460 0.473 0.378- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.385 0.420 0.502- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.595 0.577 0.422- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.632 0.728 0.425- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.625 0.424 0.418- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.560 0.323 0.347- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.555 0.369 0.543- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.292 0.521 0.204- 33 0.98 7 1.65
18 0.320 0.508 0.372- 9 1.65 7 1.65
19 0.204 0.559 0.168- 40 0.97 8 1.68
20 0.144 0.595 0.289- 41 0.97 8 1.67
21 0.593 0.585 0.312- 54 0.98 12 1.65
22 0.615 0.502 0.446- 14 1.64 12 1.65
23 0.628 0.717 0.314- 61 0.97 13 1.68
24 0.680 0.769 0.440- 62 0.97 13 1.67
25 0.406 0.474 0.419- 10 1.74 9 1.75 11 1.76
26 0.356 0.458 0.587- 48 1.02 49 1.02 11 1.73
27 0.482 0.552 0.384- 51 1.02 50 1.02 10 1.73
28 0.580 0.372 0.436- 14 1.74 15 1.75 16 1.76
29 0.590 0.388 0.629- 69 1.02 70 1.02 16 1.72
30 0.595 0.260 0.310- 71 1.02 72 1.02 15 1.73
31 0.214 0.496 0.402- 1 1.10
32 0.234 0.576 0.367- 1 1.10
33 0.267 0.541 0.173- 17 0.98
34 0.273 0.372 0.360- 2 1.10
35 0.309 0.376 0.268- 2 1.10
36 0.251 0.378 0.250- 2 1.10
37 0.121 0.460 0.194- 3 1.10
38 0.132 0.436 0.307- 3 1.10
39 0.170 0.414 0.221- 3 1.10
40 0.185 0.582 0.125- 19 0.97
41 0.115 0.582 0.315- 20 0.97
42 0.388 0.557 0.288- 9 1.49
43 0.370 0.596 0.439- 9 1.49
44 0.484 0.420 0.431- 10 1.50
45 0.462 0.455 0.281- 10 1.49
46 0.354 0.371 0.462- 11 1.49
47 0.425 0.386 0.541- 11 1.49
48 0.325 0.474 0.576- 26 1.02
49 0.372 0.488 0.631- 26 1.02
50 0.505 0.567 0.338- 27 1.02
51 0.488 0.575 0.444- 27 1.02
52 0.630 0.642 0.543- 4 1.10
53 0.669 0.622 0.457- 4 1.10
54 0.605 0.628 0.290- 21 0.98
55 0.538 0.573 0.543- 5 1.10
56 0.516 0.546 0.439- 5 1.10
57 0.523 0.633 0.460- 5 1.10
58 0.584 0.828 0.440- 6 1.10
59 0.587 0.784 0.542- 6 1.10
60 0.552 0.754 0.454- 6 1.10
61 0.636 0.754 0.276- 23 0.97
62 0.680 0.804 0.485- 24 0.97
63 0.637 0.419 0.321- 14 1.50
64 0.664 0.404 0.473- 14 1.49
65 0.519 0.291 0.380- 15 1.49
66 0.552 0.366 0.268- 15 1.49
67 0.518 0.418 0.549- 16 1.49
68 0.538 0.300 0.554- 16 1.49
69 0.597 0.436 0.644- 29 1.02
70 0.618 0.359 0.643- 29 1.02
71 0.620 0.271 0.266- 30 1.02
72 0.605 0.223 0.351- 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)
0.225723780 0.524903910 0.343261200
0.277689430 0.394740590 0.294400720
0.147491060 0.453701400 0.244510280
0.634473030 0.640900360 0.469444750
0.537880510 0.583203890 0.470537130
0.584530500 0.777987420 0.469291580
0.279664920 0.487938800 0.301410520
0.179017640 0.533429100 0.262291520
0.371108080 0.537116180 0.377476890
0.460302740 0.472684690 0.378279900
0.385468430 0.420022660 0.501911620
0.594980660 0.577059170 0.421509510
0.632105010 0.727536130 0.424576120
0.625293010 0.424442760 0.417889400
0.560400050 0.323051510 0.347497110
0.555303400 0.368955120 0.542531320
0.292288810 0.521152780 0.203671230
0.319608720 0.508206110 0.372429960
0.203521220 0.559221900 0.167987470
0.143672400 0.594597430 0.289119930
0.592714830 0.585338200 0.311863080
0.614665890 0.502300060 0.445780160
0.627784730 0.716804310 0.314125300
0.679751980 0.768893270 0.440253200
0.405854190 0.474209220 0.419112300
0.356355280 0.457856550 0.587318020
0.482274720 0.552419020 0.384465950
0.579956680 0.372246210 0.436004130
0.590496690 0.387704820 0.629459620
0.595451320 0.260354820 0.310236310
0.214105060 0.496311310 0.401768760
0.233537420 0.575742770 0.367463750
0.266706060 0.541138870 0.172930070
0.272533710 0.371807160 0.360288940
0.309415280 0.375768900 0.267602880
0.250913330 0.377644660 0.249687780
0.120968720 0.459862310 0.194461880
0.131958190 0.435936240 0.306680970
0.169898710 0.413902810 0.220884000
0.185043680 0.582333810 0.124746380
0.115295340 0.582219610 0.315228290
0.387506650 0.557104830 0.287542260
0.369976820 0.596002300 0.438568020
0.484312740 0.420255310 0.430896070
0.462402720 0.455359140 0.281461050
0.353983020 0.370853090 0.461653210
0.424935680 0.385788400 0.541229140
0.324732200 0.474316250 0.576384560
0.372379410 0.488220800 0.631350850
0.505133110 0.567332870 0.338404150
0.488091280 0.574542490 0.444428360
0.630333350 0.642440290 0.542520060
0.668533760 0.622074940 0.456984270
0.605014070 0.627700530 0.290060580
0.538061250 0.573228560 0.542684100
0.515799770 0.546258130 0.438760670
0.523459720 0.633177650 0.459720540
0.583784620 0.828426480 0.439919780
0.586595290 0.783512190 0.542222180
0.552468840 0.753819890 0.454091000
0.635836630 0.754179120 0.276172170
0.680080880 0.803943530 0.484869430
0.636839020 0.419376270 0.321158280
0.664469970 0.404056630 0.472673300
0.518630660 0.291014980 0.380388060
0.552244220 0.365900270 0.267920260
0.518114380 0.418345340 0.548689850
0.538080600 0.299553550 0.554216490
0.597082810 0.436296200 0.644423040
0.617510440 0.358595950 0.642549460
0.620071110 0.271403880 0.265989420
0.605007620 0.222576270 0.351487590
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)
0.22572378 0.52490391 0.34326120
0.27768943 0.39474059 0.29440072
0.14749106 0.45370140 0.24451028
0.63447303 0.64090036 0.46944475
0.53788051 0.58320389 0.47053713
0.58453050 0.77798742 0.46929158
0.27966492 0.48793880 0.30141052
0.17901764 0.53342910 0.26229152
0.37110808 0.53711618 0.37747689
0.46030274 0.47268469 0.37827990
0.38546843 0.42002266 0.50191162
0.59498066 0.57705917 0.42150951
0.63210501 0.72753613 0.42457612
0.62529301 0.42444276 0.41788940
0.56040005 0.32305151 0.34749711
0.55530340 0.36895512 0.54253132
0.29228881 0.52115278 0.20367123
0.31960872 0.50820611 0.37242996
0.20352122 0.55922190 0.16798747
0.14367240 0.59459743 0.28911993
0.59271483 0.58533820 0.31186308
0.61466589 0.50230006 0.44578016
0.62778473 0.71680431 0.31412530
0.67975198 0.76889327 0.44025320
0.40585419 0.47420922 0.41911230
0.35635528 0.45785655 0.58731802
0.48227472 0.55241902 0.38446595
0.57995668 0.37224621 0.43600413
0.59049669 0.38770482 0.62945962
0.59545132 0.26035482 0.31023631
0.21410506 0.49631131 0.40176876
0.23353742 0.57574277 0.36746375
0.26670606 0.54113887 0.17293007
0.27253371 0.37180716 0.36028894
0.30941528 0.37576890 0.26760288
0.25091333 0.37764466 0.24968778
0.12096872 0.45986231 0.19446188
0.13195819 0.43593624 0.30668097
0.16989871 0.41390281 0.22088400
0.18504368 0.58233381 0.12474638
0.11529534 0.58221961 0.31522829
0.38750665 0.55710483 0.28754226
0.36997682 0.59600230 0.43856802
0.48431274 0.42025531 0.43089607
0.46240272 0.45535914 0.28146105
0.35398302 0.37085309 0.46165321
0.42493568 0.38578840 0.54122914
0.32473220 0.47431625 0.57638456
0.37237941 0.48822080 0.63135085
0.50513311 0.56733287 0.33840415
0.48809128 0.57454249 0.44442836
0.63033335 0.64244029 0.54252006
0.66853376 0.62207494 0.45698427
0.60501407 0.62770053 0.29006058
0.53806125 0.57322856 0.54268410
0.51579977 0.54625813 0.43876067
0.52345972 0.63317765 0.45972054
0.58378462 0.82842648 0.43991978
0.58659529 0.78351219 0.54222218
0.55246884 0.75381989 0.45409100
0.63583663 0.75417912 0.27617217
0.68008088 0.80394353 0.48486943
0.63683902 0.41937627 0.32115828
0.66446997 0.40405663 0.47267330
0.51863066 0.29101498 0.38038806
0.55224422 0.36590027 0.26792026
0.51811438 0.41834534 0.54868985
0.53808060 0.29955355 0.55421649
0.59708281 0.43629620 0.64442304
0.61751044 0.35859595 0.64254946
0.62007111 0.27140388 0.26598942
0.60500762 0.22257627 0.35148759
position of ions in cartesian coordinates (Angst):
6.77171340 10.49807820 5.14891800
8.33068290 7.89481180 4.41601080
4.42473180 9.07402800 3.66765420
19.03419090 12.81800720 7.04167125
16.13641530 11.66407780 7.05805695
17.53591500 15.55974840 7.03937370
8.38994760 9.75877600 4.52115780
5.37052920 10.66858200 3.93437280
11.13324240 10.74232360 5.66215335
13.80908220 9.45369380 5.67419850
11.56405290 8.40045320 7.52867430
17.84941980 11.54118340 6.32264265
18.96315030 14.55072260 6.36864180
18.75879030 8.48885520 6.26834100
16.81200150 6.46103020 5.21245665
16.65910200 7.37910240 8.13796980
8.76866430 10.42305560 3.05506845
9.58826160 10.16412220 5.58644940
6.10563660 11.18443800 2.51981205
4.31017200 11.89194860 4.33679895
17.78144490 11.70676400 4.67794620
18.43997670 10.04600120 6.68670240
18.83354190 14.33608620 4.71187950
20.39255940 15.37786540 6.60379800
12.17562570 9.48418440 6.28668450
10.69065840 9.15713100 8.80977030
14.46824160 11.04838040 5.76698925
17.39870040 7.44492420 6.54006195
17.71490070 7.75409640 9.44189430
17.86353960 5.20709640 4.65354465
6.42315180 9.92622620 6.02653140
7.00612260 11.51485540 5.51195625
8.00118180 10.82277740 2.59395105
8.17601130 7.43614320 5.40433410
9.28245840 7.51537800 4.01404320
7.52739990 7.55289320 3.74531670
3.62906160 9.19724620 2.91692820
3.95874570 8.71872480 4.60021455
5.09696130 8.27805620 3.31326000
5.55131040 11.64667620 1.87119570
3.45886020 11.64439220 4.72842435
11.62519950 11.14209660 4.31313390
11.09930460 11.92004600 6.57852030
14.52938220 8.40510620 6.46344105
13.87208160 9.10718280 4.22191575
10.61949060 7.41706180 6.92479815
12.74807040 7.71576800 8.11843710
9.74196600 9.48632500 8.64576840
11.17138230 9.76441600 9.47026275
15.15399330 11.34665740 5.07606225
14.64273840 11.49084980 6.66642540
18.91000050 12.84880580 8.13780090
20.05601280 12.44149880 6.85476405
18.15042210 12.55401060 4.35090870
16.14183750 11.46457120 8.14026150
15.47399310 10.92516260 6.58141005
15.70379160 12.66355300 6.89580810
17.51353860 16.56852960 6.59879670
17.59785870 15.67024380 8.13333270
16.57406520 15.07639780 6.81136500
19.07509890 15.08358240 4.14258255
20.40242640 16.07887060 7.27304145
19.10517060 8.38752540 4.81737420
19.93409910 8.08113260 7.09009950
15.55891980 5.82029960 5.70582090
16.56732660 7.31800540 4.01880390
15.54343140 8.36690680 8.23034775
16.14241800 5.99107100 8.31324735
17.91248430 8.72592400 9.66634560
18.52531320 7.17191900 9.63824190
18.60213330 5.42807760 3.98984130
18.15022860 4.45152540 5.27231385
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2391
Maximum index for augmentation-charges 1425 (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) : 0.1456162E+04 (-0.4435391E+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 = 15891.71124892
-Hartree energ DENC = -21395.54464111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.79792222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02616897
eigenvalues EBANDS = -1111.62678209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1456.16153116 eV
energy without entropy = 1456.18770013 energy(sigma->0) = 1456.17025415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215888E+04 (-0.1142452E+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 = 15891.71124892
-Hartree energ DENC = -21395.54464111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.79792222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04425823
eigenvalues EBANDS = -2327.58556901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.27317143 eV
energy without entropy = 240.22891320 energy(sigma->0) = 240.25841869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5979831E+03 (-0.5937250E+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 = 15891.71124892
-Hartree energ DENC = -21395.54464111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.79792222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2925.53604732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.70996929 eV
energy without entropy = -357.72156510 energy(sigma->0) = -357.71383456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7181022E+02 (-0.7149231E+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 = 15891.71124892
-Hartree energ DENC = -21395.54464111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.79792222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01541992
eigenvalues EBANDS = -2997.35008713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.52018500 eV
energy without entropy = -429.53560492 energy(sigma->0) = -429.52532497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1595372E+01 (-0.1592019E+01)
number of electron 184.0000017 magnetization
augmentation part 8.2979445 magnetization
Broyden mixing:
rms(total) = 0.42743E+01 rms(broyden)= 0.42719E+01
rms(prec ) = 0.44346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -21395.54464111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.79792222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01675192
eigenvalues EBANDS = -2998.94679125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.11555712 eV
energy without entropy = -431.13230904 energy(sigma->0) = -431.12114109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4615352E+02 (-0.1487011E+02)
number of electron 184.0000013 magnetization
augmentation part 6.4030888 magnetization
Broyden mixing:
rms(total) = 0.20956E+01 rms(broyden)= 0.20949E+01
rms(prec ) = 0.21335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -21825.51467446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.92144589
PAW double counting = 10140.26561847 -9994.79035344
entropy T*S EENTRO = 0.01162726
eigenvalues EBANDS = -2542.80865741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.96203917 eV
energy without entropy = -384.97366643 energy(sigma->0) = -384.96591492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3474846E+01 (-0.1286650E+01)
number of electron 184.0000012 magnetization
augmentation part 6.1054668 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.2819 1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -21969.25039396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.03370475
PAW double counting = 15117.50492500 -14972.76678319
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2402.97319612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48719320 eV
energy without entropy = -381.49878901 energy(sigma->0) = -381.49105847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1401982E+01 (-0.1862699E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1988637 magnetization
Broyden mixing:
rms(total) = 0.42795E+00 rms(broyden)= 0.42791E+00
rms(prec ) = 0.44648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.3074 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22042.84050963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.88145535
PAW double counting = 17313.23175158 -17168.71414552
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2331.60831378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08521167 eV
energy without entropy = -380.09680748 energy(sigma->0) = -380.08907694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5756504E+00 (-0.5768430E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1674487 magnetization
Broyden mixing:
rms(total) = 0.88385E-01 rms(broyden)= 0.88330E-01
rms(prec ) = 0.10875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.2706 1.0551 1.0551 1.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22131.22084773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17389505
PAW double counting = 19029.43821796 -18885.24409519
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2246.62128166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50956123 eV
energy without entropy = -379.52115704 energy(sigma->0) = -379.51342650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5364514E-01 (-0.1024554E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1573879 magnetization
Broyden mixing:
rms(total) = 0.64068E-01 rms(broyden)= 0.64051E-01
rms(prec ) = 0.80464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.1611 1.1272 1.1272 0.8971 1.7201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22154.60595221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66333684
PAW double counting = 19052.22748878 -18907.96806442
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2223.73727541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45591609 eV
energy without entropy = -379.46751190 energy(sigma->0) = -379.45978136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3002698E-01 (-0.1820761E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1607201 magnetization
Broyden mixing:
rms(total) = 0.33235E-01 rms(broyden)= 0.33229E-01
rms(prec ) = 0.50264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.3544 2.3544 1.1064 1.1064 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22173.52567654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94503102
PAW double counting = 19047.36823813 -18903.03513625
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2205.14289580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.42588911 eV
energy without entropy = -379.43748492 energy(sigma->0) = -379.42975438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1925459E-01 (-0.1587528E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1573565 magnetization
Broyden mixing:
rms(total) = 0.20162E-01 rms(broyden)= 0.20157E-01
rms(prec ) = 0.32738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
3.0608 2.5218 0.9526 1.1315 1.1315 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22197.50369417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.36289414
PAW double counting = 19056.83553024 -18912.46085658
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2181.60505848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.40663452 eV
energy without entropy = -379.41823033 energy(sigma->0) = -379.41049979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5499153E-03 (-0.1639291E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1535428 magnetization
Broyden mixing:
rms(total) = 0.14433E-01 rms(broyden)= 0.14427E-01
rms(prec ) = 0.21763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
3.3317 2.4885 1.3580 1.3580 1.0300 1.0300 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22216.22820442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.59538328
PAW double counting = 19031.48745635 -18887.08510326
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2163.14016690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.40608461 eV
energy without entropy = -379.41768042 energy(sigma->0) = -379.40994988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1277030E-01 (-0.8853844E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1514530 magnetization
Broyden mixing:
rms(total) = 0.12756E-01 rms(broyden)= 0.12747E-01
rms(prec ) = 0.16685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
3.7858 2.4584 1.8527 1.1509 1.1509 0.9323 0.9762 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22227.42623015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.67624727
PAW double counting = 19015.74856159 -18871.34200447
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2152.03997948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.41885491 eV
energy without entropy = -379.43045072 energy(sigma->0) = -379.42272018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9768976E-02 (-0.3251388E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1525306 magnetization
Broyden mixing:
rms(total) = 0.55906E-02 rms(broyden)= 0.55862E-02
rms(prec ) = 0.85464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
5.2160 2.4916 2.4916 1.1172 1.1172 1.1144 1.1144 1.0635 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22235.50610643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.72169311
PAW double counting = 19008.33239334 -18863.92132025
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2144.01983398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.42862388 eV
energy without entropy = -379.44021969 energy(sigma->0) = -379.43248915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8387612E-02 (-0.1217155E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1528416 magnetization
Broyden mixing:
rms(total) = 0.54543E-02 rms(broyden)= 0.54529E-02
rms(prec ) = 0.67164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
5.8975 2.7244 2.4089 1.1286 1.1286 1.1374 1.1374 1.1166 1.1166 0.9874
0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22240.97208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.73949410
PAW double counting = 19005.36952594 -18860.95489957
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2138.58359709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.43701149 eV
energy without entropy = -379.44860730 energy(sigma->0) = -379.44087676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6322049E-02 (-0.9414586E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1529106 magnetization
Broyden mixing:
rms(total) = 0.41839E-02 rms(broyden)= 0.41816E-02
rms(prec ) = 0.50851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
5.9511 2.8316 2.4265 1.2121 1.2121 1.0941 1.0941 1.1016 1.1016 1.0716
0.7889 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22242.58562248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.73834787
PAW double counting = 19007.55197975 -18863.13661961
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2136.97596940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.44333354 eV
energy without entropy = -379.45492935 energy(sigma->0) = -379.44719881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5745887E-02 (-0.3559268E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1519019 magnetization
Broyden mixing:
rms(total) = 0.34347E-02 rms(broyden)= 0.34338E-02
rms(prec ) = 0.40758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
6.7788 3.5081 2.3381 2.3381 1.0137 1.0137 1.2017 1.2017 0.9076 0.9102
0.9102 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22243.33722053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.73836955
PAW double counting = 19014.85228514 -18870.43987628
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2136.22718763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.44907943 eV
energy without entropy = -379.46067524 energy(sigma->0) = -379.45294470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6646079E-02 (-0.4921730E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1519412 magnetization
Broyden mixing:
rms(total) = 0.20217E-02 rms(broyden)= 0.20214E-02
rms(prec ) = 0.23184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.3397 3.8469 2.4543 2.4543 1.1889 1.1284 1.1284 0.9569 0.9102 0.9102
1.0321 1.0321 1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.36551649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.72725221
PAW double counting = 19021.77953895 -18877.36599356
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2135.19555695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45572551 eV
energy without entropy = -379.46732132 energy(sigma->0) = -379.45959078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1939662E-02 (-0.1590349E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1522031 magnetization
Broyden mixing:
rms(total) = 0.11760E-02 rms(broyden)= 0.11750E-02
rms(prec ) = 0.13929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
7.7317 4.0897 2.4851 2.4851 1.0362 1.0362 1.2485 1.2485 1.0444 1.0444
1.0932 1.0932 0.8841 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.54887023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.72323962
PAW double counting = 19020.58784551 -18876.17343600
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2135.01099441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45766517 eV
energy without entropy = -379.46926098 energy(sigma->0) = -379.46153044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9689843E-03 (-0.2762310E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1522113 magnetization
Broyden mixing:
rms(total) = 0.69321E-03 rms(broyden)= 0.69305E-03
rms(prec ) = 0.86603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
8.1126 4.4988 2.6102 2.6102 1.9289 1.0315 1.0315 1.0237 1.0237 1.1789
1.1789 1.0163 1.0163 0.8987 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.61274309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.72061816
PAW double counting = 19019.49223947 -18875.07767506
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.94562396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45863416 eV
energy without entropy = -379.47022997 energy(sigma->0) = -379.46249943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8501920E-03 (-0.4500335E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1522827 magnetization
Broyden mixing:
rms(total) = 0.42548E-03 rms(broyden)= 0.42511E-03
rms(prec ) = 0.52699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
8.1540 5.1975 2.7217 2.5973 2.1582 1.0237 1.0237 1.2385 1.2385 1.0623
1.0623 1.0179 1.0179 0.8939 0.8939 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.66595459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71920297
PAW double counting = 19017.93078353 -18873.51605429
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.89201229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45948435 eV
energy without entropy = -379.47108016 energy(sigma->0) = -379.46334962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2752674E-03 (-0.6494339E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1522694 magnetization
Broyden mixing:
rms(total) = 0.27705E-03 rms(broyden)= 0.27702E-03
rms(prec ) = 0.35172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
8.4958 5.3527 3.1629 2.5707 2.2795 1.0458 1.0458 1.2854 1.2854 1.3004
1.0132 1.0132 1.0585 1.0585 0.9062 0.9062 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.69110638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71923747
PAW double counting = 19017.87484409 -18873.46039708
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.86688805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45975961 eV
energy without entropy = -379.47135543 energy(sigma->0) = -379.46362488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1951482E-03 (-0.9278707E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1522938 magnetization
Broyden mixing:
rms(total) = 0.38858E-03 rms(broyden)= 0.38848E-03
rms(prec ) = 0.41699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
8.4763 5.6472 3.1695 2.4960 2.3764 1.5692 1.0235 1.0235 1.0142 1.0142
1.1570 1.1570 1.1523 1.1523 1.0626 0.9165 0.9165 0.8929 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.73716778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71951509
PAW double counting = 19017.68795016 -18873.27355596
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.82124660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45995476 eV
energy without entropy = -379.47155057 energy(sigma->0) = -379.46382003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4943901E-04 (-0.2523987E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1522783 magnetization
Broyden mixing:
rms(total) = 0.27510E-03 rms(broyden)= 0.27507E-03
rms(prec ) = 0.29780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
8.6025 5.8088 3.4318 2.4553 2.4553 1.6573 1.3675 1.3675 1.0473 1.0473
1.2676 1.2676 1.0027 1.0027 1.0511 1.0511 0.8854 0.8854 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.74584374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71964271
PAW double counting = 19018.05850452 -18873.64419991
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.81265811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46000420 eV
energy without entropy = -379.47160001 energy(sigma->0) = -379.46386947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5102018E-04 (-0.5174469E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1521939 magnetization
Broyden mixing:
rms(total) = 0.25391E-03 rms(broyden)= 0.25370E-03
rms(prec ) = 0.26807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9386
8.6924 5.9623 3.6800 2.5396 2.1978 2.0401 1.0407 1.0407 1.2417 1.2417
1.2738 1.2738 1.0221 1.0221 1.0412 1.0412 0.9268 0.9268 0.8825 0.8825
0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.75668821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71992016
PAW double counting = 19018.28105450 -18873.86679746
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.80209455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46005522 eV
energy without entropy = -379.47165103 energy(sigma->0) = -379.46392049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1319148E-04 (-0.1321351E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1521963 magnetization
Broyden mixing:
rms(total) = 0.23454E-03 rms(broyden)= 0.23452E-03
rms(prec ) = 0.24592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
8.6827 6.1775 3.8106 2.4690 2.4690 2.1709 1.1737 1.1737 1.0538 1.0538
1.3198 1.3198 1.0405 1.0405 1.0060 1.0060 1.0381 1.0381 0.8823 0.8823
0.8803 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.75582248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71968440
PAW double counting = 19018.16771626 -18873.75335746
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.80283947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46006841 eV
energy without entropy = -379.47166422 energy(sigma->0) = -379.46393368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1040906E-04 (-0.6805768E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1522231 magnetization
Broyden mixing:
rms(total) = 0.97898E-04 rms(broyden)= 0.97843E-04
rms(prec ) = 0.10733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9732
8.6731 6.6450 4.3145 2.7429 2.4773 2.1122 1.3503 1.3503 1.0558 1.0558
1.2347 1.2347 1.2458 1.2458 1.0074 1.0074 1.0759 1.0759 0.8836 0.8836
0.9511 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.75737182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71961065
PAW double counting = 19018.11109330 -18873.69669585
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.80126543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46007882 eV
energy without entropy = -379.47167463 energy(sigma->0) = -379.46394409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1452693E-04 (-0.9687323E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1522304 magnetization
Broyden mixing:
rms(total) = 0.84786E-04 rms(broyden)= 0.84696E-04
rms(prec ) = 0.90097E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
8.6668 6.9352 4.4700 2.8992 2.4637 2.1530 1.1986 1.1986 1.4916 1.4095
1.4095 1.0474 1.0474 1.2406 1.0099 1.0099 1.0298 1.0298 0.9348 0.9348
0.8669 0.8669 0.9027 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.76359335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71967477
PAW double counting = 19018.03867724 -18873.62428638
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.79511597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46009335 eV
energy without entropy = -379.47168916 energy(sigma->0) = -379.46395862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5332551E-05 (-0.2349357E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1522304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15891.71124892
-Hartree energ DENC = -22244.76298677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.71958493
PAW double counting = 19018.05469264 -18873.64026222
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.79567758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46009868 eV
energy without entropy = -379.47169449 energy(sigma->0) = -379.46396395
--------------------------------------------------------------------------------------------------------
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 -57.5622 2 -57.3984 3 -57.9484 4 -57.5034 5 -56.9007
6 -57.9475 7 -93.0378 8 -93.5031 9 -92.9968 10 -92.7908
11 -92.7370 12 -93.0925 13 -93.4928 14 -93.1557 15 -92.8375
16 -92.8593 17 -79.3400 18 -79.6684 19 -80.4111 20 -80.2287
21 -79.6140 22 -79.8060 23 -80.4576 24 -80.2226 25 -71.8740
26 -72.2199 27 -72.3459 28 -71.9831 29 -72.3992 30 -72.2954
31 -41.6763 32 -41.5834 33 -43.3840 34 -41.1936 35 -41.1482
36 -41.2537 37 -41.7455 38 -41.7813 39 -41.7169 40 -44.7319
41 -44.6701 42 -39.6710 43 -39.6935 44 -39.8877 45 -39.6388
46 -39.6746 47 -39.7922 48 -42.9099 49 -42.9285 50 -43.3464
51 -44.4194 52 -41.6177 53 -41.5326 54 -43.6203 55 -41.1358
56 -43.1014 57 -41.5864 58 -41.7451 59 -41.7723 60 -41.7196
61 -44.7822 62 -44.6670 63 -39.9399 64 -39.8750 65 -39.8579
66 -39.8562 67 -39.7959 68 -39.8810 69 -43.0942 70 -43.1013
71 -43.0126 72 -43.0268
E-fermi : -4.0163 XC(G=0): -1.0121 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0115 2.00000
2 -24.9866 2.00000
3 -24.4558 2.00000
4 -24.4309 2.00000
5 -24.2066 2.00000
6 -24.0269 2.00000
7 -23.6886 2.00000
8 -23.4942 2.00000
9 -22.3067 2.00000
10 -20.6082 2.00000
11 -20.4108 2.00000
12 -20.3851 2.00000
13 -19.6061 2.00000
14 -19.5671 2.00000
15 -17.2070 2.00000
16 -17.1900 2.00000
17 -16.6878 2.00000
18 -16.6739 2.00000
19 -16.3362 2.00000
20 -16.2495 2.00000
21 -13.7895 2.00000
22 -13.5671 2.00000
23 -13.3678 2.00000
24 -13.1973 2.00000
25 -12.8833 2.00000
26 -12.8364 2.00000
27 -12.5999 2.00000
28 -12.4963 2.00000
29 -12.4751 2.00000
30 -12.2165 2.00000
31 -12.0467 2.00000
32 -11.7625 2.00000
33 -11.6115 2.00000
34 -11.4998 2.00000
35 -11.4158 2.00000
36 -11.3240 2.00000
37 -10.6304 2.00000
38 -10.5378 2.00000
39 -10.1937 2.00000
40 -10.1662 2.00000
41 -9.9971 2.00000
42 -9.8972 2.00000
43 -9.8635 2.00000
44 -9.8078 2.00000
45 -9.7598 2.00000
46 -9.6945 2.00000
47 -9.6323 2.00000
48 -9.5360 2.00000
49 -9.4627 2.00000
50 -9.3783 2.00000
51 -9.2816 2.00000
52 -9.2379 2.00000
53 -9.1532 2.00000
54 -9.0564 2.00000
55 -8.9869 2.00000
56 -8.8686 2.00000
57 -8.8141 2.00000
58 -8.6968 2.00000
59 -8.6190 2.00000
60 -8.5826 2.00000
61 -8.4802 2.00000
62 -8.3546 2.00000
63 -8.2349 2.00000
64 -8.1749 2.00000
65 -8.0303 2.00000
66 -8.0124 2.00000
67 -7.8960 2.00000
68 -7.8155 2.00000
69 -7.7733 2.00000
70 -7.7330 2.00000
71 -7.4724 2.00000
72 -7.4217 2.00000
73 -7.3997 2.00000
74 -7.3396 2.00000
75 -7.1583 2.00000
76 -7.1398 2.00000
77 -7.0196 2.00000
78 -6.8916 2.00000
79 -6.8790 2.00000
80 -6.8087 2.00000
81 -6.7169 2.00000
82 -6.7035 2.00000
83 -6.6681 2.00000
84 -6.5002 2.00000
85 -6.1198 2.00000
86 -6.0365 2.00000
87 -5.9011 2.00000
88 -5.8311 2.00000
89 -5.5610 2.00000
90 -5.3497 2.00000
91 -5.3164 2.00000
92 -4.1847 2.00000
93 -0.7977 -0.00000
94 -0.7481 -0.00000
95 -0.4564 -0.00000
96 -0.2786 -0.00000
97 -0.1812 -0.00000
98 -0.0701 -0.00000
99 -0.0320 -0.00000
100 0.0320 -0.00000
101 0.1684 -0.00000
102 0.2318 -0.00000
103 0.2756 -0.00000
104 0.3314 -0.00000
105 0.3741 -0.00000
106 0.4258 -0.00000
107 0.5356 -0.00000
108 0.5682 -0.00000
109 0.5852 -0.00000
110 0.6255 -0.00000
111 0.6734 -0.00000
112 0.6878 -0.00000
113 0.7182 -0.00000
114 0.7290 -0.00000
115 0.7619 -0.00000
116 0.7984 -0.00000
117 0.8105 -0.00000
118 0.8479 -0.00000
119 0.8744 -0.00000
120 0.9017 -0.00000
121 0.9239 -0.00000
122 0.9551 -0.00000
123 0.9813 -0.00000
124 1.0682 -0.00000
125 1.0808 -0.00000
126 1.0988 -0.00000
127 1.1140 -0.00000
128 1.1562 -0.00000
129 1.1650 -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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.099 0.203 -0.038 0.015 0.032 -0.006
-3.068 1.327 -0.075 -0.160 0.037 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4816.71321 4996.79802 6078.18729 795.95668 -466.55296 1172.28259
Hartree 6724.88401 7153.74225 8366.13841 687.03536 -398.44342 1094.89621
E(xc) -724.65069 -725.53934 -725.11789 0.32477 -0.24418 0.27842
Local -13527.72458-14142.74560-16413.22951 -1477.61586 841.58561 -2266.04532
n-local -65.94622 -62.49629 -64.80067 -1.15053 -1.14982 -2.40394
augment 10.85109 10.12927 10.04623 -0.24748 1.54492 -0.00558
Kinetic 2756.01993 2748.58464 2731.28920 -1.61614 25.63735 10.57186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9095048 -8.7643141 -4.7241882 2.6867960 2.3775070 9.5742450
in kB 0.5179492 -1.5602206 -0.8409986 0.4783026 0.4232431 1.7044043
external PRESSURE = -0.6277567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.326E+02 -.571E+02 -.574E+02 0.339E+02 0.640E+02 0.591E+02 -.133E+01 -.689E+01 -.167E+01 -.107E-04 -.429E-04 -.213E-04
-.790E+02 0.585E+02 -.460E+02 0.847E+02 -.627E+02 0.475E+02 -.569E+01 0.416E+01 -.147E+01 -.346E-04 0.297E-04 -.331E-04
-.723E+02 0.130E+02 0.657E+02 0.774E+02 -.114E+02 -.705E+02 -.515E+01 -.153E+01 0.478E+01 -.203E-04 0.243E-04 0.344E-04
-.370E+02 0.847E+02 -.324E+02 0.389E+02 -.901E+02 0.367E+02 -.195E+01 0.538E+01 -.431E+01 -.144E-04 0.553E-04 -.585E-05
-----------------------------------------------------------------------------------------------
0.404E+02 -.599E+02 -.307E+02 -.497E-13 0.327E-12 0.270E-12 -.404E+02 0.599E+02 0.307E+02 -.448E-04 -.981E-03 -.994E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77171 10.49808 5.14892 -0.013112 0.003082 0.000836
8.33068 7.89481 4.41601 -0.007300 0.003670 -0.004038
4.42473 9.07403 3.66765 -0.004850 -0.002167 0.001969
19.03419 12.81801 7.04167 0.175711 -0.004396 -0.112858
16.13642 11.66408 7.05806 5.169098 1.542567 3.472006
17.53591 15.55975 7.03937 0.006343 0.025227 -0.009266
8.38995 9.75878 4.52116 0.004285 0.005282 0.017821
5.37053 10.66858 3.93437 0.009616 -0.005747 -0.010998
11.13324 10.74232 5.66215 0.051284 -0.049805 -0.056072
13.80908 9.45369 5.67420 -0.889845 -0.124703 -0.651220
11.56405 8.40045 7.52867 0.014330 0.026436 -0.096663
17.84942 11.54118 6.32264 -0.133185 0.298651 0.715267
18.96315 14.55072 6.36864 0.031050 -0.058803 0.070133
18.75879 8.48886 6.26834 0.005189 0.045594 -0.008074
16.81200 6.46103 5.21246 0.028568 -0.089064 -0.033695
16.65910 7.37910 8.13797 -0.108969 -0.003559 -0.117161
8.76866 10.42306 3.05507 -0.014765 -0.009006 -0.009988
9.58826 10.16412 5.58645 -0.014681 0.020763 0.000806
6.10564 11.18444 2.51981 -0.012152 0.024357 -0.008115
4.31017 11.89195 4.33680 -0.009064 -0.018832 0.012571
17.78144 11.70676 4.67795 -0.151700 -0.068348 -0.097088
18.43998 10.04600 6.68670 0.011442 -0.073074 -0.034679
18.83354 14.33609 4.71188 -0.011635 -0.016165 -0.043147
20.39256 15.37787 6.60380 -0.000639 0.025229 -0.010877
12.17563 9.48418 6.28668 0.032115 -0.033965 0.130391
10.69066 9.15713 8.80977 -0.003838 0.022346 0.011905
14.46824 11.04838 5.76699 -5.829546 -1.686354 -4.294088
17.39870 7.44492 6.54006 0.019052 0.020722 0.133850
17.71490 7.75410 9.44189 0.137467 -0.008730 0.050368
17.86354 5.20710 4.65354 -0.030374 0.017552 0.007574
6.42315 9.92623 6.02653 0.003121 0.000331 -0.009141
7.00612 11.51486 5.51196 0.006641 -0.000919 -0.006434
8.00118 10.82278 2.59395 0.008045 -0.001811 -0.003612
8.17601 7.43614 5.40433 0.000878 -0.004768 -0.006959
9.28246 7.51538 4.01404 0.000716 -0.007678 0.005483
7.52740 7.55289 3.74532 0.001288 0.000845 0.006542
3.62906 9.19725 2.91693 -0.000735 0.004333 -0.000785
3.95875 8.71872 4.60021 -0.002688 0.001514 0.003180
5.09696 8.27806 3.31326 0.000611 -0.002057 0.000967
5.55131 11.64668 1.87120 -0.000082 -0.002111 0.007920
3.45886 11.64439 4.72842 0.006924 -0.003386 0.000324
11.62520 11.14210 4.31313 -0.024761 0.007332 0.021448
11.09930 11.92005 6.57852 0.003150 0.001207 0.001757
14.52938 8.40511 6.46344 -0.048266 0.198142 -0.105340
13.87208 9.10718 4.22192 0.062451 -0.083455 0.011805
10.61949 7.41706 6.92480 -0.002316 -0.006137 0.020543
12.74807 7.71577 8.11844 0.013514 -0.012206 0.000792
9.74197 9.48633 8.64577 -0.005307 -0.007804 0.004549
11.17138 9.76442 9.47026 -0.014020 -0.006335 -0.001204
15.15399 11.34666 5.07606 -0.277145 0.213752 -0.194880
14.64274 11.49085 6.66643 -3.333599 1.304936 -0.664187
18.91000 12.84881 8.13780 -0.032752 -0.024296 -0.032741
20.05601 12.44150 6.85476 0.057668 0.053967 0.000035
18.15042 12.55401 4.35091 0.006494 0.046078 -0.012198
16.14184 11.46457 8.14026 0.367450 0.212192 0.226498
15.47399 10.92516 6.58141 4.351463 -1.797110 1.400052
15.70379 12.66355 6.89581 0.237580 0.130406 0.086543
17.51354 16.56853 6.59880 -0.002818 0.003634 -0.001428
17.59786 15.67024 8.13333 -0.000500 -0.004017 0.002461
16.57407 15.07640 6.81136 0.000668 -0.001609 0.005556
19.07510 15.08358 4.14258 0.001217 0.003239 -0.006629
20.40243 16.07887 7.27304 -0.003025 0.000841 -0.004031
19.10517 8.38753 4.81737 -0.002084 -0.004566 0.000123
19.93410 8.08113 7.09010 0.003847 -0.004587 0.012734
15.55892 5.82030 5.70582 0.012148 0.004075 -0.003933
16.56733 7.31801 4.01880 -0.000934 0.010863 0.005699
15.54343 8.36691 8.23035 0.137069 -0.056915 0.156820
16.14242 5.99107 8.31325 0.006203 -0.006710 0.017129
17.91248 8.72592 9.66635 -0.010043 0.019608 0.015857
18.52531 7.17192 9.63824 0.027808 -0.009931 0.028896
18.60213 5.42808 3.98984 -0.003909 0.001114 -0.004237
18.15023 4.45153 5.27231 -0.011871 0.001238 -0.013440
-----------------------------------------------------------------------------------
total drift: -0.013394 -0.006667 -0.021235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.4600986818 eV
energy without entropy= -379.4716944926 energy(sigma->0) = -379.46396395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.693 1.549 0.019 2.261
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.679 0.990 0.239 1.908
11 0.679 0.981 0.235 1.895
12 0.665 0.958 0.338 1.960
13 0.673 0.959 0.318 1.949
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.236 1.896
16 0.681 0.981 0.236 1.898
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.204
22 1.235 2.977 0.005 4.216
23 1.241 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.195 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.986 2.280 0.019 3.285
28 0.975 2.195 0.006 3.176
29 0.964 2.237 0.014 3.215
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.160 0.006 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.006 0.000 0.168
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.15 55.87 3.04 92.05
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 148.384
User time (sec): 123.463
System time (sec): 24.921
Elapsed time (sec): 149.117
Maximum memory used (kb): 1294416.
Average memory used (kb): N/A
Minor page faults: 272747
Major page faults: 0
Voluntary context switches: 6746