./iterations/neb0_image01_iter20_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 2024.09.29 02:24:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202512750 0.529205690 0.305628050
0.254475160 0.399005150 0.256835980
0.124262420 0.457963840 0.206918690
0.657678270 0.636680610 0.507018960
0.561075900 0.578921590 0.508212590
0.607737500 0.773763200 0.506886120
0.256437460 0.492193340 0.263827650
0.155816390 0.537658980 0.224666480
0.347909940 0.541349210 0.339896050
0.437095880 0.476931170 0.340716730
0.362284880 0.424306210 0.464286640
0.618196820 0.572802230 0.459134870
0.655291100 0.723291030 0.462115110
0.648533220 0.420213060 0.455545730
0.583612300 0.318827930 0.385090430
0.578496540 0.364645550 0.580138020
0.269015420 0.525289770 0.166021550
0.296448940 0.512374730 0.334699710
0.180317470 0.563425870 0.130325080
0.120489860 0.598797870 0.251686630
0.615961830 0.581058130 0.349486580
0.637958720 0.498089270 0.483468810
0.651173140 0.712486440 0.351640120
0.702908340 0.764747710 0.477774620
0.382668710 0.478525630 0.381574220
0.333128610 0.462062520 0.549713620
0.459099080 0.556637330 0.346904880
0.603178690 0.368025540 0.473590820
0.613680060 0.383428970 0.667077000
0.618629470 0.256108300 0.347815080
0.190887810 0.500577350 0.364103020
0.210365690 0.580049680 0.329784020
0.243513300 0.545435610 0.135246660
0.249316500 0.375995200 0.322658530
0.286190350 0.379960750 0.230082790
0.227692360 0.381923330 0.212146560
0.097749800 0.464182530 0.156865380
0.108728780 0.440249490 0.269110240
0.146663750 0.418156220 0.183311970
0.161818940 0.586609080 0.087202740
0.092099070 0.586429380 0.277682130
0.364309440 0.561410030 0.250004140
0.346766300 0.600246790 0.400951200
0.461085930 0.424458770 0.393252630
0.439189280 0.459600340 0.243923080
0.330803000 0.375140400 0.424035630
0.401748620 0.390022140 0.503597490
0.301508040 0.478551350 0.538769030
0.349107060 0.492491680 0.593696840
0.481933470 0.571586400 0.300894470
0.464947620 0.578838120 0.406833830
0.653575920 0.638198010 0.580095290
0.691755830 0.617929350 0.494546650
0.628221610 0.623441220 0.327606810
0.561190540 0.569002580 0.580388390
0.538990020 0.541977630 0.476433000
0.546622380 0.628874690 0.497338690
0.606982190 0.824190330 0.477489510
0.609801500 0.779278830 0.579828390
0.575674530 0.749609130 0.491719700
0.659089580 0.749942090 0.313699700
0.703281520 0.799735960 0.522493500
0.660045570 0.415122740 0.358788890
0.687707780 0.399775880 0.510347540
0.541818790 0.286813120 0.417964480
0.575445590 0.361637050 0.305521750
0.541274990 0.414001830 0.586317470
0.561325990 0.295202670 0.591779150
0.620270570 0.432020860 0.681941590
0.640720190 0.354368900 0.680184470
0.643225160 0.267159110 0.303497220
0.628157610 0.218289470 0.388976700
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)
0.20251275 0.52920569 0.30562805
0.25447516 0.39900515 0.25683598
0.12426242 0.45796384 0.20691869
0.65767827 0.63668061 0.50701896
0.56107590 0.57892159 0.50821259
0.60773750 0.77376320 0.50688612
0.25643746 0.49219334 0.26382765
0.15581639 0.53765898 0.22466648
0.34790994 0.54134921 0.33989605
0.43709588 0.47693117 0.34071673
0.36228488 0.42430621 0.46428664
0.61819682 0.57280223 0.45913487
0.65529110 0.72329103 0.46211511
0.64853322 0.42021306 0.45554573
0.58361230 0.31882793 0.38509043
0.57849654 0.36464555 0.58013802
0.26901542 0.52528977 0.16602155
0.29644894 0.51237473 0.33469971
0.18031747 0.56342587 0.13032508
0.12048986 0.59879787 0.25168663
0.61596183 0.58105813 0.34948658
0.63795872 0.49808927 0.48346881
0.65117314 0.71248644 0.35164012
0.70290834 0.76474771 0.47777462
0.38266871 0.47852563 0.38157422
0.33312861 0.46206252 0.54971362
0.45909908 0.55663733 0.34690488
0.60317869 0.36802554 0.47359082
0.61368006 0.38342897 0.66707700
0.61862947 0.25610830 0.34781508
0.19088781 0.50057735 0.36410302
0.21036569 0.58004968 0.32978402
0.24351330 0.54543561 0.13524666
0.24931650 0.37599520 0.32265853
0.28619035 0.37996075 0.23008279
0.22769236 0.38192333 0.21214656
0.09774980 0.46418253 0.15686538
0.10872878 0.44024949 0.26911024
0.14666375 0.41815622 0.18331197
0.16181894 0.58660908 0.08720274
0.09209907 0.58642938 0.27768213
0.36430944 0.56141003 0.25000414
0.34676630 0.60024679 0.40095120
0.46108593 0.42445877 0.39325263
0.43918928 0.45960034 0.24392308
0.33080300 0.37514040 0.42403563
0.40174862 0.39002214 0.50359749
0.30150804 0.47855135 0.53876903
0.34910706 0.49249168 0.59369684
0.48193347 0.57158640 0.30089447
0.46494762 0.57883812 0.40683383
0.65357592 0.63819801 0.58009529
0.69175583 0.61792935 0.49454665
0.62822161 0.62344122 0.32760681
0.56119054 0.56900258 0.58038839
0.53899002 0.54197763 0.47643300
0.54662238 0.62887469 0.49733869
0.60698219 0.82419033 0.47748951
0.60980150 0.77927883 0.57982839
0.57567453 0.74960913 0.49171970
0.65908958 0.74994209 0.31369970
0.70328152 0.79973596 0.52249350
0.66004557 0.41512274 0.35878889
0.68770778 0.39977588 0.51034754
0.54181879 0.28681312 0.41796448
0.57544559 0.36163705 0.30552175
0.54127499 0.41400183 0.58631747
0.56132599 0.29520267 0.59177915
0.62027057 0.43202086 0.68194159
0.64072019 0.35436890 0.68018447
0.64322516 0.26715911 0.30349722
0.62815761 0.21828947 0.38897670
position of ions in cartesian coordinates (Angst):
6.07538250 10.58411380 4.58442075
7.63425480 7.98010300 3.85253970
3.72787260 9.15927680 3.10378035
19.73034810 12.73361220 7.60528440
16.83227700 11.57843180 7.62318885
18.23212500 15.47526400 7.60329180
7.69312380 9.84386680 3.95741475
4.67449170 10.75317960 3.36999720
10.43729820 10.82698420 5.09844075
13.11287640 9.53862340 5.11075095
10.86854640 8.48612420 6.96429960
18.54590460 11.45604460 6.88702305
19.65873300 14.46582060 6.93172665
19.45599660 8.40426120 6.83318595
17.50836900 6.37655860 5.77635645
17.35489620 7.29291100 8.70207030
8.07046260 10.50579540 2.49032325
8.89346820 10.24749460 5.02049565
5.40952410 11.26851740 1.95487620
3.61469580 11.97595740 3.77529945
18.47885490 11.62116260 5.24229870
19.13876160 9.96178540 7.25203215
19.53519420 14.24972880 5.27460180
21.08725020 15.29495420 7.16661930
11.48006130 9.57051260 5.72361330
9.99385830 9.24125040 8.24570430
13.77297240 11.13274660 5.20357320
18.09536070 7.36051080 7.10386230
18.41040180 7.66857940 10.00615500
18.55888410 5.12216600 5.21722620
5.72663430 10.01154700 5.46154530
6.31097070 11.60099360 4.94676030
7.30539900 10.90871220 2.02869990
7.47949500 7.51990400 4.83987795
8.58571050 7.59921500 3.45124185
6.83077080 7.63846660 3.18219840
2.93249400 9.28365060 2.35298070
3.26186340 8.80498980 4.03665360
4.39991250 8.36312440 2.74967955
4.85456820 11.73218160 1.30804110
2.76297210 11.72858760 4.16523195
10.92928320 11.22820060 3.75006210
10.40298900 12.00493580 6.01426800
13.83257790 8.48917540 5.89878945
13.17567840 9.19200680 3.65884620
9.92409000 7.50280800 6.36053445
12.05245860 7.80044280 7.55396235
9.04524120 9.57102700 8.08153545
10.47321180 9.84983360 8.90545260
14.45800410 11.43172800 4.51341705
13.94842860 11.57676240 6.10250745
19.60727760 12.76396020 8.70142935
20.75267490 12.35858700 7.41819975
18.84664830 12.46882440 4.91410215
16.83571620 11.38005160 8.70582585
16.16970060 10.83955260 7.14649500
16.39867140 12.57749380 7.46008035
18.20946570 16.48380660 7.16234265
18.29404500 15.58557660 8.69742585
17.27023590 14.99218260 7.37579550
19.77268740 14.99884180 4.70549550
21.09844560 15.99471920 7.83740250
19.80136710 8.30245480 5.38183335
20.63123340 7.99551760 7.65521310
16.25456370 5.73626240 6.26946720
17.26336770 7.23274100 4.58282625
16.23824970 8.28003660 8.79476205
16.83977970 5.90405340 8.87668725
18.60811710 8.64041720 10.22912385
19.22160570 7.08737800 10.20276705
19.29675480 5.34318220 4.55245830
18.84472830 4.36578940 5.83465050
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2378
Maximum index for augmentation-charges 1422 (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) : 0.1447286E+04 (-0.4419377E+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 = 13800.87554769
-Hartree energ DENC = -19319.48422157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72607238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02359222
eigenvalues EBANDS = -1103.70450740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.28643549 eV
energy without entropy = 1447.26284328 energy(sigma->0) = 1447.27857142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223134E+04 (-0.1145986E+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 = 13800.87554769
-Hartree energ DENC = -19319.48422157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72607238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03580660
eigenvalues EBANDS = -2326.85089512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15226216 eV
energy without entropy = 224.11645556 energy(sigma->0) = 224.14032663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872466E+03 (-0.5838134E+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 = 13800.87554769
-Hartree energ DENC = -19319.48422157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72607238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03449245
eigenvalues EBANDS = -2914.09619344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09435032 eV
energy without entropy = -363.12884276 energy(sigma->0) = -363.10584780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042528E+02 (-0.7015012E+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 = 13800.87554769
-Hartree energ DENC = -19319.48422157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72607238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922031
eigenvalues EBANDS = -2984.52619703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51962604 eV
energy without entropy = -433.55884635 energy(sigma->0) = -433.53269948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571990E+01 (-0.1569495E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2868693 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -19319.48422157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72607238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940147
eigenvalues EBANDS = -2986.09836800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09161585 eV
energy without entropy = -435.13101731 energy(sigma->0) = -435.10474967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598932E+02 (-0.1480882E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3928059 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -19748.30745539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04209419
PAW double counting = 10122.05741348 -9976.56662009
entropy T*S EENTRO = 0.04846771
eigenvalues EBANDS = -2531.49344895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10229577 eV
energy without entropy = -389.15076348 energy(sigma->0) = -389.11845168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472133E+01 (-0.1356690E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0999767 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -19891.13819312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26234116
PAW double counting = 15015.64369306 -14870.87346995
entropy T*S EENTRO = 0.02779675
eigenvalues EBANDS = -2392.66958425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63016306 eV
energy without entropy = -385.65795981 energy(sigma->0) = -385.63942865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477621E+01 (-0.2130218E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1966099 magnetization
Broyden mixing:
rms(total) = 0.43317E+00 rms(broyden)= 0.43309E+00
rms(prec ) = 0.45277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
2.2736 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -19964.23627163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24954577
PAW double counting = 17230.71945774 -17086.15883940
entropy T*S EENTRO = 0.03951964
eigenvalues EBANDS = -2321.88320724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15254184 eV
energy without entropy = -384.19206148 energy(sigma->0) = -384.16571506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422897E+00 (-0.1739694E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1681923 magnetization
Broyden mixing:
rms(total) = 0.13671E+00 rms(broyden)= 0.13655E+00
rms(prec ) = 0.15520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.2903 1.0833 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20047.06107764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45871899
PAW double counting = 18917.85182525 -18773.60045736
entropy T*S EENTRO = 0.02307015
eigenvalues EBANDS = -2242.39958479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61025211 eV
energy without entropy = -383.63332227 energy(sigma->0) = -383.61794216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7153954E-01 (-0.2659568E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1603240 magnetization
Broyden mixing:
rms(total) = 0.10373E+00 rms(broyden)= 0.10355E+00
rms(prec ) = 0.12060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.3088 1.0867 1.0364 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20063.27996369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87922583
PAW double counting = 18978.03657599 -18833.75467060
entropy T*S EENTRO = 0.03467070
eigenvalues EBANDS = -2226.57180409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53871258 eV
energy without entropy = -383.57338328 energy(sigma->0) = -383.55026948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1919117E-01 (-0.2919114E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1555935 magnetization
Broyden mixing:
rms(total) = 0.99177E-01 rms(broyden)= 0.98984E-01
rms(prec ) = 0.11665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.2460 1.3274 1.0942 1.0942 0.9091 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20072.47739872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08999031
PAW double counting = 19001.57005843 -18857.26355719
entropy T*S EENTRO = 0.03917095
eigenvalues EBANDS = -2217.59503846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51952140 eV
energy without entropy = -383.55869235 energy(sigma->0) = -383.53257839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2605026E-01 (-0.2302485E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1593638 magnetization
Broyden mixing:
rms(total) = 0.93634E-01 rms(broyden)= 0.93362E-01
rms(prec ) = 0.10715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.1063 1.8204 1.0615 1.0615 0.7315 0.7315 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20086.84974653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31019163
PAW double counting = 18983.47352417 -18839.10990416
entropy T*S EENTRO = 0.04546802
eigenvalues EBANDS = -2203.48025754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49347114 eV
energy without entropy = -383.53893916 energy(sigma->0) = -383.50862715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1713102E-01 (-0.1807853E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1544740 magnetization
Broyden mixing:
rms(total) = 0.66396E-01 rms(broyden)= 0.66094E-01
rms(prec ) = 0.79149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.1338 2.1338 1.0953 1.0953 0.7541 0.7541 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20096.24572263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48634644
PAW double counting = 18976.48628320 -18832.10127955
entropy T*S EENTRO = 0.04545558
eigenvalues EBANDS = -2194.26467645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47634012 eV
energy without entropy = -383.52179570 energy(sigma->0) = -383.49149198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1200246E-01 (-0.1975647E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1528228 magnetization
Broyden mixing:
rms(total) = 0.32145E-01 rms(broyden)= 0.31957E-01
rms(prec ) = 0.43172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.6317 2.6317 1.0986 1.0986 0.8967 0.8967 0.8667 0.3996 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20108.59114485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69273397
PAW double counting = 18970.16130713 -18825.74853153
entropy T*S EENTRO = 0.04358422
eigenvalues EBANDS = -2182.13953987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46433766 eV
energy without entropy = -383.50792187 energy(sigma->0) = -383.47886573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2589195E-02 (-0.1384655E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1505791 magnetization
Broyden mixing:
rms(total) = 0.18926E-01 rms(broyden)= 0.18888E-01
rms(prec ) = 0.26371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.9315 2.6086 1.1403 1.1403 1.0717 0.9184 0.9184 0.5951 0.4119 0.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20127.58405890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96996966
PAW double counting = 18945.39219612 -18800.94209078
entropy T*S EENTRO = 0.04477279
eigenvalues EBANDS = -2163.45979064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46174846 eV
energy without entropy = -383.50652125 energy(sigma->0) = -383.47667272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5875371E-02 (-0.5981598E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1490657 magnetization
Broyden mixing:
rms(total) = 0.19588E-01 rms(broyden)= 0.19575E-01
rms(prec ) = 0.24878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
3.4094 2.5456 1.1805 1.1805 1.0001 1.0001 0.9679 0.7530 0.7530 0.4041
0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20134.89933098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04723059
PAW double counting = 18932.35331906 -18787.89747121
entropy T*S EENTRO = 0.04674191
eigenvalues EBANDS = -2156.23536649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46762383 eV
energy without entropy = -383.51436574 energy(sigma->0) = -383.48320447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8127557E-02 (-0.2844606E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1487543 magnetization
Broyden mixing:
rms(total) = 0.16085E-01 rms(broyden)= 0.16027E-01
rms(prec ) = 0.19860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
3.7040 2.5097 1.2463 1.2314 1.2314 1.0252 1.0252 0.7586 0.7586 0.6272
0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20142.42758613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10065402
PAW double counting = 18914.41125378 -18769.94629539
entropy T*S EENTRO = 0.04930186
eigenvalues EBANDS = -2148.78033280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47575139 eV
energy without entropy = -383.52505325 energy(sigma->0) = -383.49218534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6708075E-02 (-0.2719855E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1481154 magnetization
Broyden mixing:
rms(total) = 0.12465E-01 rms(broyden)= 0.12443E-01
rms(prec ) = 0.15464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
3.8240 2.5505 1.5436 1.4428 1.0480 1.0480 0.9962 0.9962 0.8498 0.8498
0.6015 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20146.91941238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13215219
PAW double counting = 18911.04162714 -18766.57688581
entropy T*S EENTRO = 0.05087676
eigenvalues EBANDS = -2144.32807063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48245946 eV
energy without entropy = -383.53333622 energy(sigma->0) = -383.49941838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8134648E-02 (-0.4439185E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1482234 magnetization
Broyden mixing:
rms(total) = 0.16168E-01 rms(broyden)= 0.16137E-01
rms(prec ) = 0.18119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
4.0406 2.5142 1.9116 0.9760 0.9760 1.1396 0.9928 0.9928 0.7965 0.7965
0.6642 0.6642 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20149.97268964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13588515
PAW double counting = 18911.78925987 -18767.32490001
entropy T*S EENTRO = 0.04944145
eigenvalues EBANDS = -2141.28484421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49059411 eV
energy without entropy = -383.54003556 energy(sigma->0) = -383.50707459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1808501E-02 (-0.1455479E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1483880 magnetization
Broyden mixing:
rms(total) = 0.92987E-02 rms(broyden)= 0.92825E-02
rms(prec ) = 0.10716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
4.4867 2.4892 2.3706 0.9995 0.9995 1.1155 1.0987 1.0987 0.8483 0.8483
0.7845 0.7845 0.4067 0.4067 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20151.48528248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14720187
PAW double counting = 18911.53170031 -18767.06687376
entropy T*S EENTRO = 0.05002555
eigenvalues EBANDS = -2139.78642738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49240261 eV
energy without entropy = -383.54242816 energy(sigma->0) = -383.50907779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4530274E-02 (-0.6588995E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1481487 magnetization
Broyden mixing:
rms(total) = 0.99018E-02 rms(broyden)= 0.98872E-02
rms(prec ) = 0.11313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
5.0519 2.6308 2.3869 1.2079 1.2079 1.3281 1.0232 1.0232 0.8326 0.8326
0.8443 0.8443 0.4074 0.4074 0.5979 0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20153.67670912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15794830
PAW double counting = 18912.74937956 -18768.28469247
entropy T*S EENTRO = 0.05023953
eigenvalues EBANDS = -2137.61035198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49693289 eV
energy without entropy = -383.54717242 energy(sigma->0) = -383.51367940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4568892E-02 (-0.5400897E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1481972 magnetization
Broyden mixing:
rms(total) = 0.39991E-02 rms(broyden)= 0.39617E-02
rms(prec ) = 0.48982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
5.9073 2.8378 2.3801 1.3192 1.3192 1.3320 0.8909 0.8909 1.0629 1.0629
0.8694 0.8694 0.4074 0.4074 0.5753 0.5753 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20155.07947816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15698414
PAW double counting = 18913.70392446 -18769.23825797
entropy T*S EENTRO = 0.04991786
eigenvalues EBANDS = -2136.21184540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50150178 eV
energy without entropy = -383.55141964 energy(sigma->0) = -383.51814107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4186386E-02 (-0.2600404E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1479406 magnetization
Broyden mixing:
rms(total) = 0.59112E-02 rms(broyden)= 0.59052E-02
rms(prec ) = 0.66463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
6.2052 2.8901 2.4003 1.6263 1.1771 1.1771 1.2519 1.2519 0.8160 0.8160
0.9538 0.9538 0.7643 0.7643 0.4074 0.4074 0.6035 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20156.27786935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15641206
PAW double counting = 18915.03209798 -18770.56596919
entropy T*S EENTRO = 0.04969659
eigenvalues EBANDS = -2135.01730953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50568816 eV
energy without entropy = -383.55538476 energy(sigma->0) = -383.52225370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3021262E-02 (-0.2277360E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1480572 magnetization
Broyden mixing:
rms(total) = 0.27395E-02 rms(broyden)= 0.27194E-02
rms(prec ) = 0.31605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
6.9595 3.3017 2.3661 2.0346 1.2976 1.2976 1.2314 1.0390 1.0390 0.8095
0.8095 0.9075 0.9075 0.6659 0.6659 0.6411 0.4074 0.4074 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20156.75306087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15353623
PAW double counting = 18917.20911285 -18772.74227748
entropy T*S EENTRO = 0.04991726
eigenvalues EBANDS = -2134.54319070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50870943 eV
energy without entropy = -383.55862668 energy(sigma->0) = -383.52534851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2107985E-02 (-0.1094608E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1480271 magnetization
Broyden mixing:
rms(total) = 0.24463E-02 rms(broyden)= 0.24439E-02
rms(prec ) = 0.27370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
7.4430 3.3911 2.1953 2.1953 1.3237 1.3237 1.4462 0.8486 0.8486 1.0949
0.8778 0.8778 0.9723 0.8024 0.8024 0.4074 0.4074 0.7468 0.6630 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.17530485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15095617
PAW double counting = 18918.37526908 -18773.90801871
entropy T*S EENTRO = 0.04989903
eigenvalues EBANDS = -2134.12087141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51081741 eV
energy without entropy = -383.56071644 energy(sigma->0) = -383.52745042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1177592E-02 (-0.6814445E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1480217 magnetization
Broyden mixing:
rms(total) = 0.10882E-02 rms(broyden)= 0.10815E-02
rms(prec ) = 0.12846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.6190 3.6803 2.2496 2.2496 1.3304 1.3304 1.3431 1.3431 0.8353 0.8353
0.9847 0.9847 0.8230 0.8230 0.9051 0.7850 0.7850 0.4074 0.4074 0.6323
0.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.30379176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14860701
PAW double counting = 18917.57215513 -18773.10443740
entropy T*S EENTRO = 0.05003313
eigenvalues EBANDS = -2133.99181439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51199500 eV
energy without entropy = -383.56202813 energy(sigma->0) = -383.52867271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8189775E-03 (-0.3449019E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479672 magnetization
Broyden mixing:
rms(total) = 0.12519E-02 rms(broyden)= 0.12502E-02
rms(prec ) = 0.13925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
7.8048 4.3530 2.3912 2.3912 2.1833 1.3038 1.3038 1.1824 0.8532 0.8532
0.9807 0.9807 0.7989 0.7989 0.9754 0.7874 0.7874 0.7953 0.4074 0.4074
0.6486 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.35390536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14698242
PAW double counting = 18917.84813527 -18773.38073089
entropy T*S EENTRO = 0.05003566
eigenvalues EBANDS = -2133.94058436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51281398 eV
energy without entropy = -383.56284964 energy(sigma->0) = -383.52949253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5927635E-03 (-0.2629388E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479029 magnetization
Broyden mixing:
rms(total) = 0.70714E-03 rms(broyden)= 0.70473E-03
rms(prec ) = 0.79610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
8.1590 4.8618 2.5197 2.5197 1.8404 1.3172 1.3172 1.4487 1.1176 1.1176
0.8579 0.8579 0.8404 0.8404 0.9723 0.9723 0.7652 0.7652 0.4074 0.4074
0.7113 0.6588 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.39535569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14611162
PAW double counting = 18918.06185036 -18773.59465735
entropy T*S EENTRO = 0.04999757
eigenvalues EBANDS = -2133.89860654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51340674 eV
energy without entropy = -383.56340431 energy(sigma->0) = -383.53007260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2164471E-03 (-0.1016028E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479233 magnetization
Broyden mixing:
rms(total) = 0.36983E-03 rms(broyden)= 0.36681E-03
rms(prec ) = 0.42713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
8.1974 5.2078 2.6675 2.6675 1.7409 1.7409 1.2931 1.2931 1.1672 1.1672
1.2091 0.8607 0.8607 0.8405 0.8405 0.7830 0.7830 0.8377 0.8377 0.4074
0.4074 0.7634 0.6495 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.42370983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14557794
PAW double counting = 18917.99056028 -18773.52334926
entropy T*S EENTRO = 0.04995900
eigenvalues EBANDS = -2133.86991461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362319 eV
energy without entropy = -383.56358219 energy(sigma->0) = -383.53027619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1249111E-03 (-0.5874662E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1479359 magnetization
Broyden mixing:
rms(total) = 0.30098E-03 rms(broyden)= 0.30007E-03
rms(prec ) = 0.34430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
8.4371 5.3379 2.8031 2.8031 2.0779 2.0779 1.2945 1.2945 1.1169 1.1169
0.8607 0.8607 1.0564 1.0564 0.8382 0.8382 0.7973 0.7973 0.4074 0.4074
0.8749 0.7402 0.7402 0.6431 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.44383958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14551605
PAW double counting = 18917.70121733 -18773.23402657
entropy T*S EENTRO = 0.05000503
eigenvalues EBANDS = -2133.84987363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374810 eV
energy without entropy = -383.56375313 energy(sigma->0) = -383.53041644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8303802E-04 (-0.3157100E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1479425 magnetization
Broyden mixing:
rms(total) = 0.19027E-03 rms(broyden)= 0.19019E-03
rms(prec ) = 0.21738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
8.5507 5.8574 3.3047 2.4471 2.0470 2.0470 1.4119 1.4119 1.1319 1.1319
0.8595 0.8595 1.1185 1.1185 0.8279 0.8279 0.4074 0.4074 0.8392 0.8392
0.7938 0.7938 0.8543 0.7520 0.6476 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.47186245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14562170
PAW double counting = 18917.49728915 -18773.03016568
entropy T*S EENTRO = 0.04999266
eigenvalues EBANDS = -2133.82195981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51383114 eV
energy without entropy = -383.56382380 energy(sigma->0) = -383.53049536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3021703E-04 (-0.1460902E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1479399 magnetization
Broyden mixing:
rms(total) = 0.10789E-03 rms(broyden)= 0.10757E-03
rms(prec ) = 0.12505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
8.6240 6.1043 3.5535 2.3730 2.3730 1.7322 1.7322 1.4015 1.2289 1.2289
1.2128 1.2128 0.8599 0.8599 0.9844 0.9844 0.8205 0.8205 0.4074 0.4074
0.7809 0.7809 0.8230 0.7645 0.7645 0.6460 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.47600474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14568178
PAW double counting = 18917.54907792 -18773.08194127
entropy T*S EENTRO = 0.04998304
eigenvalues EBANDS = -2133.81791136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51386136 eV
energy without entropy = -383.56384439 energy(sigma->0) = -383.53052237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2808810E-04 (-0.1154143E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1479349 magnetization
Broyden mixing:
rms(total) = 0.94092E-04 rms(broyden)= 0.94016E-04
rms(prec ) = 0.10565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
8.7851 6.4317 3.9375 2.6179 2.3455 2.3455 1.4387 1.4387 1.1563 1.1563
1.2099 1.2099 0.8600 0.8600 1.0875 1.0875 1.0255 0.8276 0.8276 0.4074
0.4074 0.7907 0.7907 0.7724 0.7724 0.7357 0.6463 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.48251898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14575997
PAW double counting = 18917.59887199 -18773.13168776
entropy T*S EENTRO = 0.04998683
eigenvalues EBANDS = -2133.81155477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51388945 eV
energy without entropy = -383.56387628 energy(sigma->0) = -383.53055172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1114994E-04 (-0.5958223E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1479350 magnetization
Broyden mixing:
rms(total) = 0.85729E-04 rms(broyden)= 0.85675E-04
rms(prec ) = 0.96929E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
8.8526 6.5755 4.2593 2.6351 2.4112 2.4112 1.6128 1.6128 1.2106 1.2106
1.2594 1.2594 0.8600 0.8600 1.0647 1.0647 0.8253 0.8253 0.4074 0.4074
0.9714 0.8651 0.8651 0.7912 0.7912 0.7582 0.7582 0.6457 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.48510759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14570608
PAW double counting = 18917.60527631 -18773.13809875
entropy T*S EENTRO = 0.04999008
eigenvalues EBANDS = -2133.80892000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390060 eV
energy without entropy = -383.56389068 energy(sigma->0) = -383.53056396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6230706E-05 (-0.3621028E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1479350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.87554769
-Hartree energ DENC = -20157.48616522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14567066
PAW double counting = 18917.61003699 -18773.14286205
entropy T*S EENTRO = 0.04998353
eigenvalues EBANDS = -2133.80782400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390683 eV
energy without entropy = -383.56389036 energy(sigma->0) = -383.53056800
--------------------------------------------------------------------------------------------------------
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 -57.5918 2 -57.4286 3 -57.9715 4 -57.6493 5 -57.5670
6 -58.0270 7 -93.0738 8 -93.5277 9 -93.0600 10 -92.7961
11 -92.7833 12 -93.1754 13 -93.5766 14 -93.1400 15 -92.8337
16 -92.8041 17 -79.3757 18 -79.7231 19 -80.4353 20 -80.2500
21 -79.4986 22 -79.8116 23 -80.5030 24 -80.2894 25 -71.9869
26 -72.2376 27 -72.2565 28 -71.9492 29 -72.1641 30 -72.3443
31 -41.7056 32 -41.6131 33 -43.4205 34 -41.2256 35 -41.1818
36 -41.2841 37 -41.7690 38 -41.8045 39 -41.7409 40 -44.7577
41 -44.6955 42 -39.7586 43 -39.7318 44 -39.6982 45 -39.7708
46 -39.7294 47 -39.8099 48 -42.9283 49 -42.9479 50 -42.9278
51 -42.9660 52 -41.7675 53 -41.6766 54 -43.5354 55 -41.3689
56 -41.3069 57 -41.4451 58 -41.8218 59 -41.8524 60 -41.8016
61 -44.8254 62 -44.7291 63 -39.9210 64 -39.8502 65 -39.8522
66 -39.8409 67 -39.7530 68 -39.8113 69 -42.9229 70 -42.9263
71 -43.0479 72 -43.0676
E-fermi : -5.1952 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0616 2.00000
2 -25.0107 2.00000
3 -24.5068 2.00000
4 -24.4560 2.00000
5 -24.1544 2.00000
6 -24.0725 2.00000
7 -23.6451 2.00000
8 -23.5400 2.00000
9 -20.5291 2.00000
10 -20.5143 2.00000
11 -20.3453 2.00000
12 -20.3267 2.00000
13 -19.5584 2.00000
14 -19.5470 2.00000
15 -17.2975 2.00000
16 -17.2337 2.00000
17 -16.7997 2.00000
18 -16.7054 2.00000
19 -16.3914 2.00000
20 -16.2810 2.00000
21 -13.7131 2.00000
22 -13.5982 2.00000
23 -13.3712 2.00000
24 -13.2377 2.00000
25 -12.8146 2.00000
26 -12.7730 2.00000
27 -12.5592 2.00000
28 -12.5168 2.00000
29 -12.2686 2.00000
30 -12.1437 2.00000
31 -11.7074 2.00000
32 -11.6303 2.00000
33 -11.4571 2.00000
34 -11.3615 2.00000
35 -11.3216 2.00000
36 -11.3134 2.00000
37 -10.5647 2.00000
38 -10.5228 2.00000
39 -10.2442 2.00000
40 -10.1811 2.00000
41 -10.0078 2.00000
42 -9.9296 2.00000
43 -9.8551 2.00000
44 -9.7894 2.00000
45 -9.6622 2.00000
46 -9.6310 2.00000
47 -9.5588 2.00000
48 -9.4881 2.00000
49 -9.4586 2.00000
50 -9.3896 2.00000
51 -9.2729 2.00000
52 -9.1716 2.00000
53 -9.1600 2.00000
54 -9.0989 2.00000
55 -9.0862 2.00000
56 -8.9521 2.00000
57 -8.8001 2.00000
58 -8.7267 2.00000
59 -8.6500 2.00000
60 -8.6376 2.00000
61 -8.4763 2.00000
62 -8.4514 2.00000
63 -8.2278 2.00000
64 -8.1992 2.00000
65 -8.1031 2.00000
66 -8.0793 2.00000
67 -7.9339 2.00000
68 -7.9289 2.00000
69 -7.8588 2.00000
70 -7.7950 2.00000
71 -7.5335 2.00000
72 -7.4728 2.00000
73 -7.4282 2.00000
74 -7.3556 2.00000
75 -7.2008 2.00000
76 -7.1035 2.00000
77 -7.0775 2.00000
78 -7.0454 2.00000
79 -6.8777 2.00000
80 -6.8610 2.00000
81 -6.7690 2.00000
82 -6.7363 2.00000
83 -6.7074 2.00000
84 -6.5733 2.00000
85 -6.1011 2.00000
86 -6.0444 2.00000
87 -5.9617 2.00000
88 -5.9013 2.00001
89 -5.4049 2.05886
90 -5.4027 2.05716
91 -5.3526 1.97327
92 -5.3327 1.91071
93 -0.8346 -0.00000
94 -0.7683 -0.00000
95 -0.3742 -0.00000
96 -0.3487 -0.00000
97 -0.2087 -0.00000
98 -0.1102 -0.00000
99 -0.0659 -0.00000
100 -0.0430 -0.00000
101 0.1391 0.00000
102 0.2364 0.00000
103 0.2831 0.00000
104 0.3332 0.00000
105 0.3708 0.00000
106 0.4078 0.00000
107 0.5087 0.00000
108 0.5209 0.00000
109 0.5399 0.00000
110 0.5973 0.00000
111 0.6337 0.00000
112 0.6598 0.00000
113 0.6724 0.00000
114 0.6973 0.00000
115 0.7516 0.00000
116 0.7591 0.00000
117 0.7983 0.00000
118 0.8158 0.00000
119 0.8277 0.00000
120 0.8441 0.00000
121 0.9055 0.00000
122 0.9150 0.00000
123 0.9248 0.00000
124 1.0300 0.00000
125 1.0488 0.00000
126 1.0810 0.00000
127 1.0973 0.00000
128 1.1133 0.00000
129 1.1420 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -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
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.32759 3577.01747 5158.51763 590.18205 -453.07517 1366.46398
Hartree 7063.15924 5704.92246 7389.40720 491.96538 -379.84790 1323.36544
E(xc) -723.81128 -724.02960 -723.84953 0.27896 -0.29808 -0.11497
Local -14120.35633-11270.88132-14514.92145 -1074.22701 811.20627 -2691.63936
n-local -65.34454 -63.01196 -64.67014 0.01248 -0.28360 -1.19502
augment 10.97178 10.21017 10.07419 -0.35731 1.47014 -0.06284
Kinetic 2746.01489 2741.92672 2721.37222 -7.68030 20.73998 3.23789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2759125 -11.0833115 -11.3071378 0.1742481 -0.0883750 0.0551058
in kB -2.0073346 -1.9730478 -2.0128933 0.0310196 -0.0157325 0.0098099
external PRESSURE = -1.9977586 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.922E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 -.520E-04 -.810E-06 0.165E-04
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.271E+02 -.316E+00 -.303E+01 -.268E+00 -.540E-05 -.516E-04 -.364E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.243E+00 -.159E-04 0.299E-04 0.265E-06
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.176E+00 0.258E+01 -.210E-05 -.224E-04 -.159E-04
0.883E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.845E+02 -.286E+01 0.550E+00 0.125E+01 0.542E-04 -.358E-05 0.566E-05
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.124E+01 0.349E-04 -.799E-04 0.432E-04
0.786E+02 0.546E+02 -.171E+01 -.808E+02 -.564E+02 0.118E+00 0.216E+01 0.181E+01 0.158E+01 -.141E-04 -.101E-04 -.280E-04
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.234E+02 0.150E+00 0.288E+01 -.165E+01 -.168E-04 0.175E-06 0.206E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.242E+01 0.117E+01 -.725E-04 0.127E-03 -.796E-04
-.611E+02 0.938E+02 0.731E+02 0.627E+02 -.948E+02 -.740E+02 -.163E+01 0.998E+00 0.878E+00 0.273E-03 0.320E-04 -.142E-04
0.901E+01 0.161E+03 -.742E+02 -.920E+01 -.164E+03 0.756E+02 0.195E+00 0.216E+01 -.136E+01 0.914E-04 -.222E-03 -.441E-04
-.238E+02 -.478E+02 -.467E+02 0.221E+02 0.506E+02 0.471E+02 0.174E+01 -.275E+01 -.364E+00 0.815E-04 -.782E-04 0.340E-04
-.370E+02 -.869E+02 -.564E+02 0.350E+02 0.864E+02 0.591E+02 0.208E+01 0.436E+00 -.262E+01 -.199E-04 -.924E-04 0.246E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.196E+01 0.221E+01 0.149E+01 -.170E-04 -.101E-03 -.440E-04
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.179E+01 0.319E+00 0.161E+01 0.252E-03 -.168E-03 0.522E-05
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.994E+02 0.139E+01 0.198E+00 -.201E+01 0.269E-04 -.359E-04 -.297E-03
-.933E+02 -.651E+02 0.260E+03 0.129E+03 0.624E+02 -.270E+03 -.360E+02 0.268E+01 0.104E+02 0.170E-04 -.250E-04 -.100E-03
0.660E+02 -.555E+02 -.104E+03 -.729E+02 0.526E+02 0.121E+03 0.689E+01 0.294E+01 -.176E+02 -.142E-03 0.224E-04 -.631E-04
0.583E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.884E+01 -.163E+01 -.863E-05 -.549E-04 -.259E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.851E+01 -.179E-04 -.306E-04 0.914E-04
-.201E+02 0.263E+02 0.288E+03 0.504E+01 -.551E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.126E-03 -.209E-04 0.308E-04
-.193E+03 0.455E+02 -.831E+02 0.198E+03 -.437E+02 0.979E+02 -.537E+01 -.182E+01 -.148E+02 0.505E-04 -.139E-03 -.962E-04
-.797E+02 -.116E+03 0.249E+03 0.693E+02 0.827E+02 -.254E+03 0.105E+02 0.328E+02 0.562E+01 0.321E-04 -.922E-04 -.143E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.466E+01 -.263E+02 0.139E+02 0.234E+02 -.119E-03 -.135E-03 0.428E-04
-.185E+02 0.484E+02 -.597E+01 0.184E+02 -.500E+02 0.634E+01 0.863E-01 0.162E+01 -.367E+00 0.154E-03 -.452E-04 -.114E-03
0.901E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.310E+01 -.998E-05 0.663E-04 0.806E-04
-.130E+02 -.120E+03 0.601E+02 -.777E+00 0.121E+03 -.647E+02 0.138E+02 -.181E+00 0.465E+01 0.747E-04 0.616E-04 -.166E-04
-.285E+02 0.124E+03 0.239E+00 0.274E+02 -.124E+03 0.209E+00 0.108E+01 0.624E+00 -.426E+00 0.116E-03 -.138E-03 -.186E-03
-.603E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.530E+01 -.608E+01 0.497E-04 -.978E-05 -.274E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.588E+01 0.937E-06 0.692E-04 0.777E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.304E+02 0.760E+02 0.162E+01 0.269E+01 -.421E+01 -.174E-04 0.434E-05 0.127E-04
0.789E+01 -.737E+02 -.428E+02 -.676E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.139E-04 0.382E-05 0.109E-04
0.442E+02 -.464E+02 0.773E+02 -.503E+02 0.498E+02 -.812E+02 0.614E+01 -.336E+01 0.395E+01 0.150E-04 -.112E-04 -.500E-05
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.217E-06 -.131E-04 -.109E-04
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 -.230E-05 -.207E-04 -.951E-05
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.736E-05 -.113E-04 -.726E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.160E-04 0.596E-05 -.141E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.126E-04 0.376E-05 0.207E-04
0.188E+01 0.677E+02 0.277E+02 0.138E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.658E-05 -.472E-05 -.835E-05
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.281E-05 -.707E-05 -.104E-04
0.112E+03 0.324E+00 -.449E+02 -.119E+03 -.220E+01 0.482E+02 0.737E+01 0.187E+01 -.336E+01 -.112E-04 -.451E-05 0.204E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.140E-04 0.206E-04 -.206E-04
0.638E+01 -.625E+02 -.269E+02 -.644E+01 0.649E+02 0.288E+02 0.600E-01 -.245E+01 -.189E+01 0.484E-05 0.328E-04 0.460E-05
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 0.403E-04 -.130E-04 -.709E-06
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.729E+00 0.299E+01 0.302E-04 -.203E-05 -.139E-05
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.617E+02 0.211E+00 0.195E+01 0.205E+01 0.125E+01 -.465E-06 -.474E-04 -.250E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.246E+01 0.146E+01 -.124E+01 0.439E-04 -.357E-04 -.289E-05
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.124E-03 0.480E-04 -.419E-05
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.828E+02 -.338E+01 -.421E+01 -.473E+01 0.604E-04 0.847E-04 0.937E-04
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.216E+01 0.494E+01 -.698E-05 -.264E-05 0.221E-04
-.569E+01 -.537E+02 -.598E+02 0.686E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.632E+01 0.158E-04 -.649E-05 -.252E-04
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.992E-01 -.523E+01 -.226E-05 0.550E-06 -.151E-05
-.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.695E+01 -.489E+01 0.181E+01 0.845E+00 -.103E-04 -.116E-04 -.649E-05
-.348E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.246E-04 0.182E-04 -.643E-05
0.163E+02 -.336E+01 -.799E+02 -.163E+02 0.237E+01 0.852E+02 0.345E-01 0.992E+00 -.528E+01 0.751E-05 0.373E-05 0.102E-04
0.465E+02 0.254E+02 0.760E+01 -.498E+02 -.290E+02 -.992E+01 0.326E+01 0.363E+01 0.233E+01 0.967E-05 -.116E-04 -.246E-05
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.481E+01 0.778E+00 0.818E-05 0.308E-05 0.789E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.531E-05 -.137E-04 0.686E-05
0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.557E+00 -.532E+01 0.496E-05 -.146E-04 0.316E-04
0.626E+02 -.139E+02 -.371E+00 -.674E+02 0.116E+02 -.733E+00 0.474E+01 0.232E+01 0.110E+01 0.845E-06 -.220E-04 0.890E-05
-.347E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 0.590E-05 -.400E-05 -.203E-04
-.367E+02 -.900E+02 -.711E+02 0.370E+02 0.960E+02 0.768E+02 -.344E+00 -.603E+01 -.569E+01 -.139E-04 -.918E-06 0.339E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.185E-05 -.292E-04 0.215E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.614E-05 -.165E-04 -.329E-04
0.383E+02 0.423E+02 -.574E+00 -.410E+02 -.436E+02 0.155E+01 0.262E+01 0.134E+01 -.981E+00 0.518E-04 -.312E-05 -.134E-04
0.822E+01 0.472E+00 0.514E+02 -.876E+01 0.133E+01 -.539E+02 0.541E+00 -.179E+01 0.250E+01 0.366E-04 -.378E-04 0.413E-04
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.195E+00 0.180E-04 -.572E-05 -.302E-04
0.196E+02 0.561E+02 -.245E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 0.205E-04 0.871E-06 -.540E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.268E-04 0.100E-03 -.144E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.148E+01 0.893E-04 -.559E-04 -.329E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.115E-03 -.211E-04 0.139E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.440E-04 0.153E-03 -.946E-04
-----------------------------------------------------------------------------------------------
0.396E+02 -.588E+02 -.318E+02 0.142E-13 -.853E-13 -.107E-12 -.396E+02 0.587E+02 0.318E+02 0.107E-02 -.109E-02 -.945E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07538 10.58411 4.58442 0.003951 0.000299 0.009299
7.63425 7.98010 3.85254 -0.005727 -0.001901 0.001152
3.72787 9.15928 3.10378 0.001835 0.008400 0.001163
19.73035 12.73361 7.60528 0.001216 -0.004958 -0.004649
16.83228 11.57843 7.62319 -0.005920 -0.001257 0.008134
18.23212 15.47526 7.60329 -0.001362 0.008075 -0.003645
7.69312 9.84387 3.95741 -0.013753 -0.016080 -0.009371
4.67449 10.75318 3.37000 0.003112 0.002026 -0.009425
10.43730 10.82698 5.09844 0.004957 0.030413 -0.014576
13.11288 9.53862 5.11075 0.010471 -0.005552 0.000914
10.86855 8.48612 6.96430 0.002084 -0.016273 0.012749
18.54590 11.45604 6.88702 -0.000259 0.013781 0.008687
19.65873 14.46582 6.93173 0.036364 0.018223 0.003106
19.45600 8.40426 6.83319 0.002522 0.001509 0.002927
17.50837 6.37656 5.77636 -0.017559 -0.006135 0.015041
17.35490 7.29291 8.70207 0.008928 0.000939 -0.025744
8.07046 10.50580 2.49032 0.009125 -0.005973 -0.008707
8.89347 10.24749 5.02050 0.006485 -0.001018 0.007103
5.40952 11.26852 1.95488 -0.006763 -0.003977 0.006540
3.61470 11.97596 3.77530 0.013583 0.002135 -0.000932
18.47885 11.62116 5.24230 0.001178 0.003502 -0.003300
19.13876 9.96179 7.25203 0.006737 -0.007464 0.003776
19.53519 14.24973 5.27460 0.003544 -0.001630 -0.003234
21.08725 15.29495 7.16662 -0.018989 0.008584 0.006712
11.48006 9.57051 5.72361 0.010813 -0.003999 0.000512
9.99386 9.24125 8.24570 -0.010023 -0.002246 -0.004786
13.77297 11.13275 5.20357 -0.003129 0.000803 0.026133
18.09536 7.36051 7.10386 -0.010927 0.001280 0.022331
18.41040 7.66858 10.00615 -0.000382 -0.009091 0.005216
18.55888 5.12217 5.21723 -0.000343 0.010032 -0.013411
5.72663 10.01155 5.46155 0.002888 0.007426 -0.006067
6.31097 11.60099 4.94676 -0.001448 -0.004713 -0.004650
7.30540 10.90871 2.02870 -0.006445 0.001401 -0.003509
7.47949 7.51990 4.83988 -0.002711 -0.002670 0.003685
8.58571 7.59922 3.45124 0.000356 -0.002640 -0.001244
6.83077 7.63847 3.18220 -0.000269 -0.000194 0.000005
2.93249 9.28365 2.35298 -0.001802 0.001493 -0.000981
3.26186 8.80499 4.03665 -0.004476 0.000079 0.002544
4.39991 8.36312 2.74968 -0.001485 -0.005225 -0.001420
4.85457 11.73218 1.30804 -0.002793 0.002421 -0.001900
2.76297 11.72859 4.16523 -0.010006 -0.007066 0.006015
10.92928 11.22820 3.75006 -0.001134 -0.003448 0.012338
10.40299 12.00494 6.01427 -0.002916 -0.010301 -0.005186
13.83258 8.48918 5.89879 -0.004319 0.000913 -0.003381
13.17568 9.19201 3.65885 -0.001642 0.000504 0.001988
9.92409 7.50281 6.36053 0.002585 0.001552 -0.003140
12.05246 7.80044 7.55396 -0.003461 0.003285 -0.004259
9.04524 9.57103 8.08154 0.000440 -0.006335 -0.003857
10.47321 9.84983 8.90545 0.002155 0.005100 0.004131
14.45800 11.43173 4.51342 0.012400 0.002189 -0.011949
13.94843 11.57676 6.10251 0.000355 -0.007419 -0.010869
19.60728 12.76396 8.70143 0.000676 0.004025 0.005443
20.75267 12.35859 7.41820 -0.003340 0.007296 -0.002780
18.84665 12.46882 4.91410 -0.000924 -0.006730 0.003890
16.83572 11.38005 8.70583 -0.001985 0.002915 -0.007561
16.16970 10.83955 7.14650 0.002255 -0.000067 0.005134
16.39867 12.57749 7.46008 0.001044 -0.005651 0.000245
18.20947 16.48381 7.16234 -0.000706 0.001389 0.000557
18.29405 15.58558 8.69743 0.002914 0.001156 -0.001770
17.27024 14.99218 7.37580 -0.010460 -0.000554 0.000083
19.77269 14.99884 4.70550 0.004277 -0.000731 0.000706
21.09845 15.99472 7.83740 -0.003316 -0.008970 -0.008270
19.80137 8.30245 5.38183 0.002524 0.002708 0.002044
20.63123 7.99552 7.65521 0.000868 0.000520 0.002315
16.25456 5.73626 6.26947 0.008820 0.009835 -0.003367
17.26337 7.23274 4.58283 -0.000757 0.007349 -0.008326
16.23825 8.28004 8.79476 -0.004150 -0.006211 0.001450
16.83978 5.90405 8.87669 0.002543 -0.007330 -0.000361
18.60812 8.64042 10.22912 -0.001419 0.013756 0.000219
19.22161 7.08738 10.20277 0.000069 -0.001395 0.001106
19.29675 5.34318 4.55246 -0.005794 -0.002020 -0.001459
18.84473 4.36579 5.83465 -0.001182 -0.010088 0.002695
-----------------------------------------------------------------------------------
total drift: -0.000368 -0.016179 -0.000787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5139068259 eV
energy without entropy= -383.5638903555 energy(sigma->0) = -383.53056800
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 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 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 704.141
User time (sec): 630.787
System time (sec): 73.354
Elapsed time (sec): 706.313
Maximum memory used (kb): 1304808.
Average memory used (kb): N/A
Minor page faults: 387330
Major page faults: 0
Voluntary context switches: 13074