iterations/neb0_image09_iter35_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 05:27:45
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 0.229 0.524 0.349- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.282 0.394 0.302- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.152 0.453 0.251- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.650 0.463- 53 1.09 52 1.20 12 1.63 13 1.95
5 0.584 0.596 0.558- 55 1.27 12 2.10
6 0.581 0.777 0.462- 59 1.10 60 1.11 58 1.12 13 1.94
7 0.282 0.487 0.307- 18 1.65 17 1.65 1 1.86 2 1.87
8 0.183 0.533 0.269- 20 1.66 19 1.68 1 1.84 3 1.87
9 0.370 0.536 0.380- 42 1.46 43 1.53 18 1.64 51 1.68 25 1.77
10 0.436 0.451 0.326- 45 1.55 25 1.80
11 0.386 0.415 0.512- 46 1.52 47 1.53 26 1.71 25 1.74
12 0.623 0.589 0.441- 4 1.63 22 1.71 21 1.95 5 2.10
13 0.634 0.732 0.415- 24 1.66 23 1.68 6 1.94 4 1.95
14 0.623 0.423 0.412- 64 1.49 63 1.52 22 1.66 28 1.75
15 0.557 0.323 0.342- 65 1.50 66 1.50 30 1.72 28 1.75
16 0.553 0.368 0.540- 67 1.50 68 1.50 29 1.67 28 1.80
17 0.296 0.518 0.209- 33 0.98 7 1.65
18 0.318 0.513 0.383- 9 1.64 7 1.65
19 0.208 0.561 0.176- 40 0.98 8 1.68
20 0.148 0.593 0.297- 41 0.97 8 1.66
21 0.580 0.592 0.344- 54 1.10 12 1.95
22 0.623 0.503 0.437- 14 1.66 12 1.71
23 0.625 0.718 0.306- 61 0.98 13 1.68
24 0.678 0.781 0.427- 62 0.99 13 1.66
25 0.397 0.462 0.417- 11 1.74 9 1.77 10 1.80
26 0.359 0.456 0.598- 48 1.02 49 1.03 11 1.71
27 0.403 0.573 0.256- 42 0.85
28 0.576 0.373 0.430- 15 1.75 14 1.75 16 1.80
29 0.589 0.387 0.622- 69 1.01 70 1.04 16 1.67
30 0.591 0.260 0.302- 71 1.01 72 1.02 15 1.72
31 0.218 0.496 0.408- 1 1.10
32 0.238 0.575 0.373- 1 1.11
33 0.271 0.541 0.178- 17 0.98
34 0.277 0.370 0.367- 2 1.10
35 0.314 0.374 0.275- 2 1.10
36 0.255 0.377 0.257- 2 1.10
37 0.125 0.459 0.201- 3 1.10
38 0.136 0.436 0.313- 3 1.10
39 0.174 0.413 0.228- 3 1.10
40 0.189 0.582 0.132- 19 0.98
41 0.119 0.580 0.324- 20 0.97
42 0.384 0.554 0.290- 27 0.85 9 1.46
43 0.376 0.594 0.445- 9 1.53
44 0.485 0.452 0.409-
45 0.456 0.408 0.250- 10 1.55
46 0.355 0.362 0.475- 11 1.52
47 0.429 0.384 0.547- 11 1.53
48 0.328 0.474 0.585- 26 1.02
49 0.376 0.488 0.640- 26 1.03
50 0.465 0.560 0.305-
51 0.360 0.598 0.308- 9 1.68
52 0.636 0.645 0.530- 4 1.20
53 0.694 0.642 0.460- 4 1.09
54 0.593 0.623 0.290- 21 1.10
55 0.579 0.611 0.639- 5 1.27
56 0.616 0.508 0.551-
57 0.542 0.605 0.492-
58 0.580 0.828 0.432- 6 1.12
59 0.583 0.784 0.535- 6 1.10
60 0.548 0.754 0.447- 6 1.11
61 0.631 0.755 0.265- 23 0.98
62 0.677 0.810 0.480- 24 0.99
63 0.633 0.418 0.312- 14 1.52
64 0.662 0.402 0.467- 14 1.49
65 0.515 0.291 0.374- 15 1.50
66 0.548 0.367 0.263- 15 1.50
67 0.518 0.419 0.559- 16 1.50
68 0.534 0.299 0.548- 16 1.50
69 0.593 0.435 0.639- 29 1.01
70 0.617 0.359 0.640- 29 1.04
71 0.615 0.272 0.258- 30 1.01
72 0.600 0.222 0.342- 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)
0.229046060 0.524447690 0.349089720
0.281966430 0.393828950 0.301796330
0.151739570 0.452909090 0.250954450
0.657766240 0.649533920 0.463248770
0.584481030 0.595934020 0.557874270
0.581280160 0.776856650 0.462019940
0.281896740 0.487054670 0.307172730
0.183050960 0.532728690 0.268688270
0.370163940 0.535738350 0.380131630
0.435527140 0.450804320 0.325956960
0.385564440 0.415453340 0.512064600
0.623091090 0.588798320 0.441461990
0.633683290 0.732457510 0.415027310
0.623416760 0.422765450 0.412042750
0.557007120 0.323094480 0.342065110
0.553346640 0.367883140 0.540459710
0.295684090 0.517719770 0.208582870
0.317823640 0.512906240 0.383290340
0.207773740 0.560696900 0.175745690
0.147600490 0.592700130 0.297212800
0.579937020 0.592166890 0.344247470
0.622665280 0.503396570 0.437226590
0.625187710 0.717733030 0.306374840
0.678157840 0.781177920 0.427463300
0.397117850 0.462077420 0.416802330
0.359369190 0.455553300 0.597678840
0.403367100 0.573310080 0.256191930
0.576061860 0.373338300 0.429606980
0.589361860 0.387011240 0.621639740
0.591032640 0.260462880 0.301941520
0.218380190 0.495614220 0.407951280
0.238227920 0.574911520 0.373219370
0.270854000 0.540520040 0.178480300
0.276671510 0.370467800 0.367198630
0.313623180 0.374445690 0.275276500
0.255253060 0.377068190 0.257031910
0.125186350 0.459455560 0.201053410
0.136132890 0.435780120 0.313468250
0.173885770 0.412637800 0.227774480
0.188619880 0.582252460 0.131709130
0.119232440 0.579711220 0.323565260
0.384442950 0.554125050 0.290012290
0.375553700 0.594389280 0.445098850
0.484999780 0.451855300 0.408578660
0.456303450 0.408078450 0.250184090
0.354867980 0.361826980 0.475105670
0.428766880 0.384339200 0.547321280
0.328146430 0.474042760 0.585283570
0.375623340 0.488060620 0.639585710
0.465402910 0.560236830 0.305052240
0.359581780 0.598087840 0.308283470
0.635693770 0.644692410 0.529808310
0.693807650 0.641689370 0.459799820
0.593005360 0.623410940 0.289668490
0.578628430 0.610748410 0.639416170
0.616122360 0.507519620 0.550802990
0.541994610 0.604954910 0.491900050
0.580056930 0.827933870 0.432239040
0.582742920 0.784037190 0.534996240
0.548449530 0.754408560 0.446841700
0.631078090 0.755038960 0.265448690
0.676736130 0.810425470 0.480394820
0.632767660 0.418397760 0.312320990
0.662347080 0.401861810 0.466941590
0.514735410 0.291099080 0.373859500
0.547983000 0.366923680 0.262729440
0.517856790 0.418914510 0.559143240
0.534076770 0.298676280 0.548117810
0.593059410 0.435478350 0.639452020
0.616889680 0.358714040 0.640297820
0.615496410 0.271865130 0.258084810
0.600225550 0.222066670 0.342250310
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)
0.22904606 0.52444769 0.34908972
0.28196643 0.39382895 0.30179633
0.15173957 0.45290909 0.25095445
0.65776624 0.64953392 0.46324877
0.58448103 0.59593402 0.55787427
0.58128016 0.77685665 0.46201994
0.28189674 0.48705467 0.30717273
0.18305096 0.53272869 0.26868827
0.37016394 0.53573835 0.38013163
0.43552714 0.45080432 0.32595696
0.38556444 0.41545334 0.51206460
0.62309109 0.58879832 0.44146199
0.63368329 0.73245751 0.41502731
0.62341676 0.42276545 0.41204275
0.55700712 0.32309448 0.34206511
0.55334664 0.36788314 0.54045971
0.29568409 0.51771977 0.20858287
0.31782364 0.51290624 0.38329034
0.20777374 0.56069690 0.17574569
0.14760049 0.59270013 0.29721280
0.57993702 0.59216689 0.34424747
0.62266528 0.50339657 0.43722659
0.62518771 0.71773303 0.30637484
0.67815784 0.78117792 0.42746330
0.39711785 0.46207742 0.41680233
0.35936919 0.45555330 0.59767884
0.40336710 0.57331008 0.25619193
0.57606186 0.37333830 0.42960698
0.58936186 0.38701124 0.62163974
0.59103264 0.26046288 0.30194152
0.21838019 0.49561422 0.40795128
0.23822792 0.57491152 0.37321937
0.27085400 0.54052004 0.17848030
0.27667151 0.37046780 0.36719863
0.31362318 0.37444569 0.27527650
0.25525306 0.37706819 0.25703191
0.12518635 0.45945556 0.20105341
0.13613289 0.43578012 0.31346825
0.17388577 0.41263780 0.22777448
0.18861988 0.58225246 0.13170913
0.11923244 0.57971122 0.32356526
0.38444295 0.55412505 0.29001229
0.37555370 0.59438928 0.44509885
0.48499978 0.45185530 0.40857866
0.45630345 0.40807845 0.25018409
0.35486798 0.36182698 0.47510567
0.42876688 0.38433920 0.54732128
0.32814643 0.47404276 0.58528357
0.37562334 0.48806062 0.63958571
0.46540291 0.56023683 0.30505224
0.35958178 0.59808784 0.30828347
0.63569377 0.64469241 0.52980831
0.69380765 0.64168937 0.45979982
0.59300536 0.62341094 0.28966849
0.57862843 0.61074841 0.63941617
0.61612236 0.50751962 0.55080299
0.54199461 0.60495491 0.49190005
0.58005693 0.82793387 0.43223904
0.58274292 0.78403719 0.53499624
0.54844953 0.75440856 0.44684170
0.63107809 0.75503896 0.26544869
0.67673613 0.81042547 0.48039482
0.63276766 0.41839776 0.31232099
0.66234708 0.40186181 0.46694159
0.51473541 0.29109908 0.37385950
0.54798300 0.36692368 0.26272944
0.51785679 0.41891451 0.55914324
0.53407677 0.29867628 0.54811781
0.59305941 0.43547835 0.63945202
0.61688968 0.35871404 0.64029782
0.61549641 0.27186513 0.25808481
0.60022555 0.22206667 0.34225031
position of ions in cartesian coordinates (Angst):
6.87138180 10.48895380 5.23634580
8.45899290 7.87657900 4.52694495
4.55218710 9.05818180 3.76431675
19.73298720 12.99067840 6.94873155
17.53443090 11.91868040 8.36811405
17.43840480 15.53713300 6.93029910
8.45690220 9.74109340 4.60759095
5.49152880 10.65457380 4.03032405
11.10491820 10.71476700 5.70197445
13.06581420 9.01608640 4.88935440
11.56693320 8.30906680 7.68096900
18.69273270 11.77596640 6.62192985
19.01049870 14.64915020 6.22540965
18.70250280 8.45530900 6.18064125
16.71021360 6.46188960 5.13097665
16.60039920 7.35766280 8.10689565
8.87052270 10.35439540 3.12874305
9.53470920 10.25812480 5.74935510
6.23321220 11.21393800 2.63618535
4.42801470 11.85400260 4.45819200
17.39811060 11.84333780 5.16371205
18.67995840 10.06793140 6.55839885
18.75563130 14.35466060 4.59562260
20.34473520 15.62355840 6.41194950
11.91353550 9.24154840 6.25203495
10.78107570 9.11106600 8.96518260
12.10101300 11.46620160 3.84287895
17.28185580 7.46676600 6.44410470
17.68085580 7.74022480 9.32459610
17.73097920 5.20925760 4.52912280
6.55140570 9.91228440 6.11926920
7.14683760 11.49823040 5.59829055
8.12562000 10.81040080 2.67720450
8.30014530 7.40935600 5.50797945
9.40869540 7.48891380 4.12914750
7.65759180 7.54136380 3.85547865
3.75559050 9.18911120 3.01580115
4.08398670 8.71560240 4.70202375
5.21657310 8.25275600 3.41661720
5.65859640 11.64504920 1.97563695
3.57697320 11.59422440 4.85347890
11.53328850 11.08250100 4.35018435
11.26661100 11.88778560 6.67648275
14.54999340 9.03710600 6.12867990
13.68910350 8.16156900 3.75276135
10.64603940 7.23653960 7.12658505
12.86300640 7.68678400 8.20981920
9.84439290 9.48085520 8.77925355
11.26870020 9.76121240 9.59378565
13.96208730 11.20473660 4.57578360
10.78745340 11.96175680 4.62425205
19.07081310 12.89384820 7.94712465
20.81422950 12.83378740 6.89699730
17.79016080 12.46821880 4.34502735
17.35885290 12.21496820 9.59124255
18.48367080 10.15039240 8.26204485
16.25983830 12.09909820 7.37850075
17.40170790 16.55867740 6.48358560
17.48228760 15.68074380 8.02494360
16.45348590 15.08817120 6.70262550
18.93234270 15.10077920 3.98173035
20.30208390 16.20850940 7.20592230
18.98302980 8.36795520 4.68481485
19.87041240 8.03723620 7.00412385
15.44206230 5.82198160 5.60789250
16.43949000 7.33847360 3.94094160
15.53570370 8.37829020 8.38714860
16.02230310 5.97352560 8.22176715
17.79178230 8.70956700 9.59178030
18.50669040 7.17428080 9.60446730
18.46489230 5.43730260 3.87127215
18.00676650 4.44133340 5.13375465
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2395
Maximum index for augmentation-charges 1424 (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) : 0.1423046E+04 (-0.4397483E+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 = 15045.90017738
-Hartree energ DENC = -20609.73163954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.14083837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03325247
eigenvalues EBANDS = -1080.07976390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1423.04631203 eV
energy without entropy = 1423.07956451 energy(sigma->0) = 1423.05739619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1191924E+04 (-0.1117900E+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 = 15045.90017738
-Hartree energ DENC = -20609.73163954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.14083837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00037598
eigenvalues EBANDS = -2272.03757906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.12212532 eV
energy without entropy = 231.12174934 energy(sigma->0) = 231.12199999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5629860E+03 (-0.5560569E+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 = 15045.90017738
-Hartree energ DENC = -20609.73163954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.14083837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01200130
eigenvalues EBANDS = -2835.03515679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.86382709 eV
energy without entropy = -331.87582839 energy(sigma->0) = -331.86782752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7334040E+02 (-0.7262146E+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 = 15045.90017738
-Hartree energ DENC = -20609.73163954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.14083837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02573432
eigenvalues EBANDS = -2908.38929476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.20423204 eV
energy without entropy = -405.22996636 energy(sigma->0) = -405.21281014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1889800E+01 (-0.1881052E+01)
number of electron 183.9999925 magnetization
augmentation part 8.0808187 magnetization
Broyden mixing:
rms(total) = 0.41561E+01 rms(broyden)= 0.41535E+01
rms(prec ) = 0.43210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -20609.73163954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.14083837
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02476191
eigenvalues EBANDS = -2910.27812198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.09403167 eV
energy without entropy = -407.11879358 energy(sigma->0) = -407.10228564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4291527E+02 (-0.1646299E+02)
number of electron 183.9999922 magnetization
augmentation part 5.9756693 magnetization
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.21290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21024.67881859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.27688602
PAW double counting = 9803.90677328 -9658.00794701
entropy T*S EENTRO = 0.01161760
eigenvalues EBANDS = -2471.82916017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.17876589 eV
energy without entropy = -364.19038349 energy(sigma->0) = -364.18263842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3118959E+01 (-0.1648399E+01)
number of electron 183.9999926 magnetization
augmentation part 5.8977739 magnetization
Broyden mixing:
rms(total) = 0.10786E+01 rms(broyden)= 0.10784E+01
rms(prec ) = 0.11100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
0.9891 1.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21119.56523124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.51291246
PAW double counting = 13680.97445719 -13535.32347008
entropy T*S EENTRO = 0.01379741
eigenvalues EBANDS = -2378.81415584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.05980711 eV
energy without entropy = -361.07360452 energy(sigma->0) = -361.06440624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1542067E+01 (-0.3507366E+00)
number of electron 183.9999924 magnetization
augmentation part 5.8400274 magnetization
Broyden mixing:
rms(total) = 0.55701E+00 rms(broyden)= 0.55690E+00
rms(prec ) = 0.57910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.9356 1.1734 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21195.98874003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.60868521
PAW double counting = 15853.59704671 -15708.19629890
entropy T*S EENTRO = 0.02575379
eigenvalues EBANDS = -2304.70607030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.51774054 eV
energy without entropy = -359.54349433 energy(sigma->0) = -359.52632514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6106521E+00 (-0.1589567E+00)
number of electron 183.9999925 magnetization
augmentation part 5.8978083 magnetization
Broyden mixing:
rms(total) = 0.16801E+00 rms(broyden)= 0.16790E+00
rms(prec ) = 0.18796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.2538 1.0845 1.0845 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21260.15211498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57231722
PAW double counting = 17302.58959350 -17157.30882684
entropy T*S EENTRO = 0.02098333
eigenvalues EBANDS = -2242.77092367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.90708846 eV
energy without entropy = -358.92807179 energy(sigma->0) = -358.91408290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1496834E+00 (-0.3061812E-01)
number of electron 183.9999925 magnetization
augmentation part 5.8647724 magnetization
Broyden mixing:
rms(total) = 0.95009E-01 rms(broyden)= 0.94956E-01
rms(prec ) = 0.11087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.1960 1.3230 0.9963 0.9963 0.6834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21297.55468121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.98458605
PAW double counting = 17668.59933439 -17523.37744957
entropy T*S EENTRO = 0.02355012
eigenvalues EBANDS = -2206.57462784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.75740508 eV
energy without entropy = -358.78095520 energy(sigma->0) = -358.76525512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3100928E-01 (-0.1063590E-01)
number of electron 183.9999925 magnetization
augmentation part 5.8575886 magnetization
Broyden mixing:
rms(total) = 0.69994E-01 rms(broyden)= 0.69947E-01
rms(prec ) = 0.86077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
2.0434 2.0434 1.0441 1.0441 0.6688 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21313.31039452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.26744147
PAW double counting = 17641.28529470 -17496.01912590
entropy T*S EENTRO = 0.02404485
eigenvalues EBANDS = -2191.11553939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.72639580 eV
energy without entropy = -358.75044065 energy(sigma->0) = -358.73441075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2470088E-01 (-0.1085015E-01)
number of electron 183.9999925 magnetization
augmentation part 5.8568072 magnetization
Broyden mixing:
rms(total) = 0.52704E-01 rms(broyden)= 0.52591E-01
rms(prec ) = 0.66789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.3238 2.3238 1.0658 1.0658 0.9410 0.7252 0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21329.58723149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.52787530
PAW double counting = 17600.36874097 -17455.05562152
entropy T*S EENTRO = 0.02576782
eigenvalues EBANDS = -2175.12310898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.70169492 eV
energy without entropy = -358.72746274 energy(sigma->0) = -358.71028419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1681262E-01 (-0.1661780E-02)
number of electron 183.9999925 magnetization
augmentation part 5.8579452 magnetization
Broyden mixing:
rms(total) = 0.21470E-01 rms(broyden)= 0.21423E-01
rms(prec ) = 0.35428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.5245 2.5245 1.0994 1.0994 0.9129 0.9129 0.7246 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21344.56558748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.75934074
PAW double counting = 17574.29398919 -17428.95089584
entropy T*S EENTRO = 0.02323125
eigenvalues EBANDS = -2160.38684314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.68488230 eV
energy without entropy = -358.70811355 energy(sigma->0) = -358.69262605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1374213E-02 (-0.1035259E-02)
number of electron 183.9999925 magnetization
augmentation part 5.8562030 magnetization
Broyden mixing:
rms(total) = 0.16157E-01 rms(broyden)= 0.16152E-01
rms(prec ) = 0.26361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
2.6516 2.6516 1.2327 1.2327 0.9702 0.9702 0.8624 0.7368 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21357.86755962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.93573793
PAW double counting = 17558.75416984 -17413.39119728
entropy T*S EENTRO = 0.02349966
eigenvalues EBANDS = -2147.28004159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.68350809 eV
energy without entropy = -358.70700775 energy(sigma->0) = -358.69134131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9009533E-02 (-0.6515148E-03)
number of electron 183.9999925 magnetization
augmentation part 5.8556159 magnetization
Broyden mixing:
rms(total) = 0.11021E-01 rms(broyden)= 0.11014E-01
rms(prec ) = 0.17911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
3.3872 2.5623 1.8699 1.0045 1.0045 1.1299 0.9745 0.7890 0.7428 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21370.12993886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.04165526
PAW double counting = 17539.12919646 -17393.75155923
entropy T*S EENTRO = 0.02327696
eigenvalues EBANDS = -2135.14703119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.69251762 eV
energy without entropy = -358.71579458 energy(sigma->0) = -358.70027661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1137525E-01 (-0.4624801E-03)
number of electron 183.9999925 magnetization
augmentation part 5.8547703 magnetization
Broyden mixing:
rms(total) = 0.66936E-02 rms(broyden)= 0.66872E-02
rms(prec ) = 0.10340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
4.8954 2.3956 2.3956 1.0424 1.0424 1.0713 1.0713 1.0348 0.7539 0.7539
0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21382.12617432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.14156788
PAW double counting = 17529.82954782 -17384.44223631
entropy T*S EENTRO = 0.02340832
eigenvalues EBANDS = -2123.27188925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.70389287 eV
energy without entropy = -358.72730119 energy(sigma->0) = -358.71169564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8119679E-02 (-0.3295674E-03)
number of electron 183.9999925 magnetization
augmentation part 5.8542137 magnetization
Broyden mixing:
rms(total) = 0.46977E-02 rms(broyden)= 0.46935E-02
rms(prec ) = 0.64668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
5.5204 2.4692 2.4692 1.2240 1.2240 1.0635 0.9518 0.9518 0.8786 0.7342
0.7342 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21389.64025162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.19513795
PAW double counting = 17529.47214324 -17384.08117894
entropy T*S EENTRO = 0.02334106
eigenvalues EBANDS = -2115.82308722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.71201255 eV
energy without entropy = -358.73535361 energy(sigma->0) = -358.71979290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095462E-02 (-0.7019410E-04)
number of electron 183.9999926 magnetization
augmentation part 5.8546775 magnetization
Broyden mixing:
rms(total) = 0.39698E-02 rms(broyden)= 0.39675E-02
rms(prec ) = 0.50505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
5.6815 2.5514 2.5514 1.3586 1.3586 1.0281 1.0281 1.0316 1.0316 0.8262
0.8024 0.7340 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21391.72338318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.19373445
PAW double counting = 17532.44304119 -17387.05114738
entropy T*S EENTRO = 0.02338947
eigenvalues EBANDS = -2113.74662554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.71910801 eV
energy without entropy = -358.74249748 energy(sigma->0) = -358.72690450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5981996E-02 (-0.3278258E-04)
number of electron 183.9999925 magnetization
augmentation part 5.8544620 magnetization
Broyden mixing:
rms(total) = 0.23036E-02 rms(broyden)= 0.23027E-02
rms(prec ) = 0.32088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
6.5304 2.9065 2.2781 1.8113 1.3052 1.3052 1.0638 1.0638 0.9392 0.9392
0.8009 0.8009 0.7290 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21392.78373267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.19374750
PAW double counting = 17539.39363220 -17394.00227299
entropy T*S EENTRO = 0.02340148
eigenvalues EBANDS = -2112.69174851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.72509001 eV
energy without entropy = -358.74849148 energy(sigma->0) = -358.73289050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4990149E-02 (-0.2474620E-04)
number of electron 183.9999925 magnetization
augmentation part 5.8544775 magnetization
Broyden mixing:
rms(total) = 0.21111E-02 rms(broyden)= 0.21098E-02
rms(prec ) = 0.25896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
6.9725 3.2770 2.3605 2.3605 1.0968 1.0968 0.4252 1.1535 1.1535 1.0315
1.0315 1.0717 0.8045 0.8045 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21393.71391150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.18473114
PAW double counting = 17540.35637473 -17394.96397430
entropy T*S EENTRO = 0.02342998
eigenvalues EBANDS = -2111.75861319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73008016 eV
energy without entropy = -358.75351014 energy(sigma->0) = -358.73789015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2722686E-02 (-0.1584957E-04)
number of electron 183.9999926 magnetization
augmentation part 5.8542739 magnetization
Broyden mixing:
rms(total) = 0.10833E-02 rms(broyden)= 0.10818E-02
rms(prec ) = 0.14179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
7.2334 3.6503 2.3217 2.3217 1.2394 1.2394 1.2362 1.2362 1.0057 1.0057
0.9642 0.9642 0.8000 0.8000 0.7284 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.17342912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.18285302
PAW double counting = 17541.23839430 -17395.84635406
entropy T*S EENTRO = 0.02339775
eigenvalues EBANDS = -2111.29954770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73280284 eV
energy without entropy = -358.75620059 energy(sigma->0) = -358.74060209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1289182E-02 (-0.5222964E-05)
number of electron 183.9999925 magnetization
augmentation part 5.8542742 magnetization
Broyden mixing:
rms(total) = 0.81363E-03 rms(broyden)= 0.81315E-03
rms(prec ) = 0.10456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
7.5063 4.0285 2.4455 2.4455 1.4009 1.4009 1.1589 1.1589 1.0293 1.0293
1.0631 0.9549 0.9549 0.4252 0.7934 0.7934 0.7266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.29023799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17876009
PAW double counting = 17540.69666023 -17395.30478983
entropy T*S EENTRO = 0.02340188
eigenvalues EBANDS = -2111.17976938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73409202 eV
energy without entropy = -358.75749391 energy(sigma->0) = -358.74189265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9193246E-03 (-0.3920677E-05)
number of electron 183.9999925 magnetization
augmentation part 5.8543517 magnetization
Broyden mixing:
rms(total) = 0.52517E-03 rms(broyden)= 0.52482E-03
rms(prec ) = 0.68273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
7.8492 4.7281 2.5095 2.5095 1.8064 1.1393 1.1393 1.2617 1.2617 1.0107
1.0107 0.4252 0.9861 0.9861 1.0118 0.7941 0.7941 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.41590466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17796867
PAW double counting = 17540.43802278 -17395.04585991
entropy T*S EENTRO = 0.02340299
eigenvalues EBANDS = -2111.05452420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73501135 eV
energy without entropy = -358.75841434 energy(sigma->0) = -358.74281234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5634764E-03 (-0.2103330E-05)
number of electron 183.9999925 magnetization
augmentation part 5.8542970 magnetization
Broyden mixing:
rms(total) = 0.28173E-03 rms(broyden)= 0.28148E-03
rms(prec ) = 0.38891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
8.2485 5.1706 2.7703 2.4817 2.1763 1.1535 1.1535 1.2939 1.2939 0.4252
0.9895 0.9895 0.9784 0.9784 1.0583 1.0583 0.7962 0.7962 0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.50242171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17769981
PAW double counting = 17539.97534770 -17394.58339934
entropy T*S EENTRO = 0.02340073
eigenvalues EBANDS = -2110.96808500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73557482 eV
energy without entropy = -358.75897556 energy(sigma->0) = -358.74337507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2608383E-03 (-0.9130815E-06)
number of electron 183.9999926 magnetization
augmentation part 5.8542580 magnetization
Broyden mixing:
rms(total) = 0.22745E-03 rms(broyden)= 0.22716E-03
rms(prec ) = 0.28969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
8.2258 5.6419 2.8201 2.5160 1.8843 1.8843 1.1297 1.1297 0.4252 1.2215
1.1873 1.1873 1.0326 1.0326 1.0050 1.0050 0.9264 0.7957 0.7957 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.55690597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17809724
PAW double counting = 17539.69345276 -17394.30146907
entropy T*S EENTRO = 0.02339582
eigenvalues EBANDS = -2110.91428942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73583566 eV
energy without entropy = -358.75923149 energy(sigma->0) = -358.74363427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1261104E-03 (-0.4104537E-06)
number of electron 183.9999925 magnetization
augmentation part 5.8542679 magnetization
Broyden mixing:
rms(total) = 0.11542E-03 rms(broyden)= 0.11529E-03
rms(prec ) = 0.16088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
8.5275 5.9328 3.4782 2.5226 2.1720 1.9801 1.1383 1.1383 1.3015 1.3015
0.4252 1.0095 1.0095 1.1744 0.9901 0.9901 1.0607 0.9526 0.7273 0.7972
0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.56613637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17774446
PAW double counting = 17539.70112522 -17394.30907309
entropy T*S EENTRO = 0.02339969
eigenvalues EBANDS = -2110.90490467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73596177 eV
energy without entropy = -358.75936146 energy(sigma->0) = -358.74376167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8117895E-04 (-0.3627159E-06)
number of electron 183.9999926 magnetization
augmentation part 5.8542796 magnetization
Broyden mixing:
rms(total) = 0.98278E-04 rms(broyden)= 0.98215E-04
rms(prec ) = 0.11782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
8.4975 6.3298 3.7316 2.5897 2.1809 2.0157 1.4736 1.4736 1.1296 1.1296
0.4252 1.0496 1.0496 1.0998 1.0998 1.0414 1.0414 0.9382 0.9382 0.7272
0.7955 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.58613421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17775723
PAW double counting = 17539.56604948 -17394.17394536
entropy T*S EENTRO = 0.02339928
eigenvalues EBANDS = -2110.88505235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73604295 eV
energy without entropy = -358.75944223 energy(sigma->0) = -358.74384271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2646046E-04 (-0.1426314E-06)
number of electron 183.9999925 magnetization
augmentation part 5.8542699 magnetization
Broyden mixing:
rms(total) = 0.75111E-04 rms(broyden)= 0.75058E-04
rms(prec ) = 0.88969E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
8.5492 6.6628 4.0932 2.5787 2.3882 1.9579 1.5600 1.5600 1.1379 1.1379
1.2841 1.2841 0.4252 1.0143 1.0143 1.0137 1.0137 0.9469 0.9469 0.7271
0.7961 0.7961 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.59185191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17778776
PAW double counting = 17539.62044253 -17394.22838144
entropy T*S EENTRO = 0.02340043
eigenvalues EBANDS = -2110.87934977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73606941 eV
energy without entropy = -358.75946985 energy(sigma->0) = -358.74386956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1419480E-04 (-0.8388866E-07)
number of electron 183.9999925 magnetization
augmentation part 5.8542581 magnetization
Broyden mixing:
rms(total) = 0.50484E-04 rms(broyden)= 0.50416E-04
rms(prec ) = 0.58637E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
8.5901 6.8745 4.2946 2.5128 2.5128 2.1649 1.1466 1.1466 1.2638 1.2638
1.3634 1.3634 1.4211 0.4252 1.0107 1.0107 1.0046 1.0046 1.0815 0.7272
0.7969 0.7969 0.9783 0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.59879427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17783752
PAW double counting = 17539.65853753 -17394.26648921
entropy T*S EENTRO = 0.02339920
eigenvalues EBANDS = -2110.87245736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73608361 eV
energy without entropy = -358.75948281 energy(sigma->0) = -358.74388334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6907605E-05 (-0.3544921E-07)
number of electron 183.9999925 magnetization
augmentation part 5.8542581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15045.90017738
-Hartree energ DENC = -21394.60191011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.17780205
PAW double counting = 17539.63930609 -17394.24722762
entropy T*S EENTRO = 0.02339901
eigenvalues EBANDS = -2110.86934292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.73609052 eV
energy without entropy = -358.75948953 energy(sigma->0) = -358.74389019
--------------------------------------------------------------------------------------------------------
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 -57.5722 2 -57.6121 3 -58.0133 4 -58.2441 5 -58.4690
6 -58.1472 7 -93.1600 8 -93.4787 9 -94.2336 10 -94.2287
11 -93.2280 12 -94.2062 13 -94.1000 14 -93.3051 15 -92.7682
16 -92.7575 17 -79.4210 18 -80.0447 19 -80.4499 20 -80.2370
21 -78.7340 22 -80.1365 23 -80.4339 24 -80.4139 25 -72.7512
26 -72.7476 27 -72.8721 28 -71.9897 29 -72.3867 30 -72.2985
31 -41.7921 32 -41.6304 33 -43.4270 34 -41.4014 35 -41.4027
36 -41.4829 37 -41.8105 38 -41.8511 39 -41.7894 40 -44.7000
41 -44.6387 42 -48.8214 43 -40.1406 44 -38.5846 45 -41.1422
46 -39.7985 47 -39.9219 48 -43.2845 49 -43.2604 50 -40.4481
51 -40.8112 52 -42.3074 53 -42.3717 54 -41.8494 55 -40.8270
56 -40.4190 57 -39.6154 58 -41.7232 59 -41.6949 60 -41.5447
61 -44.6383 62 -44.6485 63 -39.7619 64 -39.8546 65 -39.7536
66 -39.6119 67 -39.4138 68 -39.8103 69 -42.9807 70 -42.8720
71 -43.0700 72 -43.0485
E-fermi : -3.9935 XC(G=0): -1.0473 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0106 2.00000
2 -25.0073 2.00000
3 -24.5170 2.00000
4 -24.4578 2.00000
5 -24.3764 2.00000
6 -24.0473 2.00000
7 -23.7091 2.00000
8 -21.8662 2.00000
9 -21.5768 2.00000
10 -20.8727 2.00000
11 -20.5799 2.00000
12 -20.4332 2.00000
13 -20.1073 2.00000
14 -19.4773 2.00000
15 -18.1507 2.00000
16 -17.3155 2.00000
17 -16.8453 2.00000
18 -16.8240 2.00000
19 -16.4336 2.00000
20 -14.2800 2.00000
21 -13.6627 2.00000
22 -13.4922 2.00000
23 -13.3925 2.00000
24 -13.3605 2.00000
25 -13.1267 2.00000
26 -12.7302 2.00000
27 -12.5086 2.00000
28 -12.4652 2.00000
29 -12.1006 2.00000
30 -12.0589 2.00000
31 -11.6278 2.00000
32 -11.5481 2.00000
33 -11.5049 2.00000
34 -11.4595 2.00000
35 -11.3729 2.00000
36 -10.7535 2.00000
37 -10.7313 2.00000
38 -10.4130 2.00000
39 -10.2565 2.00000
40 -10.1940 2.00000
41 -10.0402 2.00000
42 -10.0269 2.00000
43 -9.8729 2.00000
44 -9.8318 2.00000
45 -9.7263 2.00000
46 -9.7203 2.00000
47 -9.5702 2.00000
48 -9.4302 2.00000
49 -9.4007 2.00000
50 -9.3562 2.00000
51 -9.2998 2.00000
52 -9.2098 2.00000
53 -9.1723 2.00000
54 -9.0032 2.00000
55 -8.9699 2.00000
56 -8.7497 2.00000
57 -8.7270 2.00000
58 -8.5688 2.00000
59 -8.5425 2.00000
60 -8.4293 2.00000
61 -8.4005 2.00000
62 -8.2715 2.00000
63 -8.1724 2.00000
64 -8.0417 2.00000
65 -7.9868 2.00000
66 -7.9004 2.00000
67 -7.7908 2.00000
68 -7.7745 2.00000
69 -7.6247 2.00000
70 -7.4170 2.00000
71 -7.3725 2.00000
72 -7.2349 2.00000
73 -7.1936 2.00000
74 -7.1496 2.00000
75 -7.0032 2.00000
76 -6.9078 2.00000
77 -6.8995 2.00000
78 -6.8100 2.00000
79 -6.6491 2.00000
80 -6.5695 2.00000
81 -6.5018 2.00000
82 -6.1113 2.00000
83 -6.0959 2.00000
84 -6.0554 2.00000
85 -5.8377 2.00000
86 -5.7344 2.00000
87 -5.5618 2.00000
88 -5.3854 2.00000
89 -5.2549 2.00000
90 -5.1044 2.00000
91 -4.1726 2.02127
92 -4.1529 1.97873
93 -2.8129 -0.00000
94 -2.3095 -0.00000
95 -1.9735 -0.00000
96 -1.4036 -0.00000
97 -0.8571 -0.00000
98 -0.8205 -0.00000
99 -0.7735 -0.00000
100 -0.4357 -0.00000
101 -0.3493 -0.00000
102 -0.2835 -0.00000
103 -0.1590 -0.00000
104 -0.1091 -0.00000
105 -0.0656 -0.00000
106 -0.0560 -0.00000
107 0.0402 -0.00000
108 0.1302 -0.00000
109 0.1709 -0.00000
110 0.1851 -0.00000
111 0.3413 -0.00000
112 0.3625 -0.00000
113 0.3992 -0.00000
114 0.4286 -0.00000
115 0.5226 -0.00000
116 0.5805 -0.00000
117 0.6067 -0.00000
118 0.6485 -0.00000
119 0.6692 -0.00000
120 0.7077 -0.00000
121 0.7510 -0.00000
122 0.7711 -0.00000
123 0.8027 -0.00000
124 0.8090 -0.00000
125 0.8302 -0.00000
126 0.8855 -0.00000
127 0.9035 -0.00000
128 0.9466 -0.00000
129 0.9744 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.537 18.000 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.315 0.002 -0.003 8.443 -0.003 0.005
0.003 0.004 0.002 -4.313 0.001 -0.003 8.439 -0.001
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.001 8.430
-0.003 -0.004 8.443 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.001 0.005 -18.647 0.003
0.002 0.003 0.005 -0.001 8.430 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.396 -3.156 0.076 0.178 -0.014 0.011 0.028 -0.002
-3.156 1.374 -0.056 -0.145 0.019 -0.006 -0.016 0.001
0.076 -0.056 1.593 -0.004 -0.009 0.138 -0.003 0.005
0.178 -0.145 -0.004 1.598 0.013 -0.003 0.134 -0.001
-0.014 0.019 -0.009 0.013 1.639 0.005 -0.001 0.127
0.011 -0.006 0.138 -0.003 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.005 -0.001 0.127 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 3955.66251 4592.36081 6497.86449 531.38691 -602.17761 1067.05113
Hartree 5985.48191 6771.48432 8637.63917 465.44115 -533.24624 1074.49740
E(xc) -715.75990 -716.45003 -715.16648 -0.24289 -0.73076 -0.45238
Local -11920.38104-13362.16675-17095.96831 -992.77934 1105.01430 -2161.07717
n-local -50.47966 -48.49942 -53.76693 1.34169 6.53015 1.45133
augment 9.14421 9.92520 8.54020 -0.53602 1.24477 -0.14894
Kinetic 2710.64954 2725.46632 2678.90089 6.20814 22.37690 11.71939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.9196899 -15.1168176 -29.1942172 10.8196251 -0.9884761 -6.9592373
in kB -2.2999594 -2.6910914 -5.1971459 1.9261065 -0.1759682 -1.2388814
external PRESSURE = -3.3960655 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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-.228E+02 -.541E+02 -.590E+02 0.235E+02 0.616E+02 0.611E+02 -.737E+00 -.708E+01 -.198E+01 0.150E-04 -.395E-05 -.209E-04
-.761E+02 0.562E+02 -.486E+02 0.807E+02 -.594E+02 0.502E+02 -.528E+01 0.367E+01 -.187E+01 0.168E-04 -.880E-05 -.253E-04
-.714E+02 0.110E+02 0.658E+02 0.769E+02 -.930E+01 -.708E+02 -.524E+01 -.163E+01 0.486E+01 -.235E-05 0.172E-04 0.220E-04
-.353E+02 0.846E+02 -.314E+02 0.373E+02 -.902E+02 0.356E+02 -.188E+01 0.552E+01 -.425E+01 -.680E-05 0.378E-04 0.334E-05
-----------------------------------------------------------------------------------------------
0.451E+02 -.208E+02 -.486E+01 0.249E-12 -.213E-12 0.391E-12 -.451E+02 0.208E+02 0.486E+01 0.959E-03 -.364E-03 -.234E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.87138 10.48895 5.23635 -0.099307 -0.020328 0.097284
8.45899 7.87658 4.52694 0.023654 0.013948 0.068021
4.55219 9.05818 3.76432 -0.021822 -0.008156 -0.036206
19.73299 12.99068 6.94873 2.200414 3.956317 1.068195
17.53443 11.91868 8.36811 -1.513458 -1.025918 -1.402002
17.43840 15.53713 6.93030 0.436587 -0.086257 0.007237
8.45690 9.74109 4.60759 -0.206303 0.021084 -0.202897
5.49153 10.65457 4.03032 -0.139343 0.008714 -0.046185
11.10492 10.71477 5.70197 -1.022155 0.627584 4.304239
13.06581 9.01609 4.88935 4.365814 1.970238 2.734143
11.56693 8.30907 7.68097 0.362368 -1.372510 -0.138145
18.69273 11.77597 6.62193 -9.077919 -6.018080 -1.600083
19.01050 14.64915 6.22541 -0.046773 -0.195609 -0.123564
18.70250 8.45531 6.18064 0.170642 -0.181787 -0.794809
16.71021 6.46189 5.13098 -0.469415 0.333201 -0.351832
16.60040 7.35766 8.10690 -1.090332 0.028661 -1.341565
8.87052 10.35440 3.12874 -0.204938 -0.079632 0.088929
9.53471 10.25812 5.74936 -0.045930 -0.165105 -0.187268
6.23321 11.21394 2.63619 -0.212844 0.061821 -0.205269
4.42801 11.85400 4.45819 -0.435135 0.114603 0.120217
17.39811 11.84334 5.16371 3.608784 2.324732 -0.575507
18.67996 10.06793 6.55840 0.859230 0.906914 -0.027946
18.75563 14.35466 4.59562 0.457373 0.595448 -0.119415
20.34474 15.62356 6.41195 -0.174066 0.906835 0.541753
11.91354 9.24155 6.25203 0.592831 0.964859 -2.706380
10.78108 9.11107 8.96518 -0.283199 0.690855 0.231689
12.10101 11.46620 3.84288 9.576459 6.277979 -6.103334
17.28186 7.46677 6.44410 0.340391 0.411565 0.927356
17.68086 7.74022 9.32460 1.818866 -0.822079 1.135559
17.73098 5.20926 4.52912 -0.137304 -0.027208 0.200606
6.55141 9.91228 6.11927 -0.089102 0.008419 0.025168
7.14684 11.49823 5.59829 -0.057046 -0.096748 -0.069037
8.12562 10.81040 2.67720 0.115928 -0.017983 0.031343
8.30015 7.40936 5.50798 -0.028831 0.003317 0.076521
9.40870 7.48891 4.12915 0.005766 0.052822 -0.044232
7.65759 7.54136 3.85548 -0.047408 -0.086124 -0.081247
3.75559 9.18911 3.01580 -0.004028 -0.042948 -0.008489
4.08399 8.71560 4.70202 0.009752 0.014656 -0.030020
5.21657 8.25276 3.41662 -0.016295 0.004782 -0.017895
5.65860 11.64505 1.97564 0.175513 -0.099776 0.162802
3.57697 11.59422 4.85348 0.202580 0.068492 -0.098991
11.53329 11.08250 4.35018 -6.953601 -7.867912 5.144101
11.26661 11.88779 6.67648 0.183192 -0.752147 -0.235123
14.54999 9.03711 6.12868 -1.733917 -0.305514 -2.054301
13.68910 8.16157 3.75276 -1.178749 -0.087488 0.489234
10.64604 7.23654 7.12659 0.156939 0.186628 0.465965
12.86301 7.68678 8.20982 -0.519572 0.381876 -0.285010
9.84439 9.48086 8.77925 0.092108 -0.116077 0.071033
11.26870 9.76121 9.59379 -0.009462 -0.328779 -0.260036
13.96209 11.20474 4.57578 -1.821513 -1.511625 -0.337918
10.78745 11.96176 4.62425 -0.764701 1.481623 -0.988900
19.07081 12.89385 7.94712 1.879664 0.702267 -0.209754
20.81423 12.83379 6.89700 0.098082 0.608447 0.151922
17.79016 12.46822 4.34503 -1.291506 -1.922633 3.112343
17.35885 12.21497 9.59124 0.472665 -0.622337 -3.614117
18.48367 10.15039 8.26204 -1.699138 2.210100 0.512668
16.25984 12.09910 7.37850 2.520532 -0.945975 2.985549
17.40171 16.55868 6.48359 0.231327 -0.351854 0.051986
17.48229 15.68074 8.02494 0.060196 -0.085388 -0.092752
16.45349 15.08817 6.70263 0.410685 -0.257137 -0.045671
18.93234 15.10078 3.98173 -0.120431 -0.360174 0.324469
20.30208 16.20851 7.20592 0.132563 -0.324641 -0.664044
18.98303 8.36796 4.68481 -0.010962 -0.097853 0.470091
19.87041 8.03724 7.00412 -0.010581 -0.351226 -0.065929
15.44206 5.82198 5.60789 0.149507 0.021691 0.042927
16.43949 7.33847 3.94094 0.061044 -0.131037 0.129627
15.53570 8.37829 8.38715 0.017133 -0.156044 -0.364108
16.02230 5.97353 8.22177 0.209607 0.136246 0.038293
17.79178 8.70957 9.59178 -0.011694 0.375916 0.158018
18.50669 7.17428 9.60447 -0.700449 0.510784 -0.303659
18.46489 5.43730 3.87127 0.194875 0.042739 -0.149856
18.00677 4.44133 5.13375 0.056157 -0.104076 0.014204
-----------------------------------------------------------------------------------
total drift: 0.007620 -0.009602 -0.002154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -358.7360905151 eV
energy without entropy= -358.7594895286 energy(sigma->0) = -358.74389019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.013 2.192
2 0.672 1.507 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.689 1.520 0.015 2.224
5 0.691 1.135 0.005 1.830
6 0.668 1.472 0.016 2.156
7 0.672 0.972 0.337 1.981
8 0.674 0.970 0.326 1.970
9 0.667 0.915 0.311 1.892
10 0.693 0.783 0.105 1.582
11 0.678 0.969 0.236 1.884
12 0.683 0.861 0.288 1.831
13 0.665 0.910 0.299 1.874
14 0.670 0.942 0.263 1.874
15 0.678 0.977 0.237 1.892
16 0.680 0.983 0.239 1.902
17 1.245 2.946 0.010 4.201
18 1.248 2.960 0.006 4.215
19 1.242 2.949 0.010 4.201
20 1.245 2.945 0.010 4.200
21 1.268 2.775 0.006 4.049
22 1.244 2.940 0.004 4.189
23 1.246 2.936 0.010 4.192
24 1.249 2.931 0.011 4.190
25 0.985 2.149 0.007 3.140
26 0.967 2.226 0.014 3.207
27 1.130 1.879 0.021 3.030
28 0.975 2.173 0.006 3.153
29 0.965 2.248 0.013 3.226
30 0.965 2.237 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.233 0.012 0.001 0.245
43 0.144 0.001 0.000 0.144
44 0.118 0.000 0.000 0.118
45 0.134 0.001 0.000 0.135
46 0.149 0.001 0.000 0.150
47 0.145 0.001 0.000 0.146
48 0.159 0.004 0.000 0.163
49 0.157 0.004 0.000 0.162
50 0.093 0.000 0.000 0.094
51 0.132 0.001 0.000 0.133
52 0.135 0.003 0.000 0.138
53 0.157 0.002 0.000 0.159
54 0.125 0.003 0.000 0.129
55 0.128 0.001 0.000 0.129
56 0.098 0.000 0.000 0.099
57 0.106 0.000 0.000 0.107
58 0.158 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.150 0.005 0.000 0.156
62 0.150 0.005 0.000 0.156
63 0.148 0.001 0.000 0.149
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.155 0.004 0.000 0.159
71 0.162 0.004 0.000 0.167
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.07 54.33 2.87 90.27
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 675.292
User time (sec): 609.096
System time (sec): 66.196
Elapsed time (sec): 676.619
Maximum memory used (kb): 1293080.
Average memory used (kb): N/A
Minor page faults: 358090
Major page faults: 0
Voluntary context switches: 12195