iterations/neb0_image01_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:15:14
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 36 1.10 35 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- 65 1.49 66 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 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.652 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 0.503- 11 1.49
48 0.301 0.478 0.539- 26 1.02
49 0.349 0.493 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 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 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 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 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)
0.202550600 0.529246570 0.305531910
0.254438790 0.398901640 0.256901340
0.124235610 0.457994030 0.206928990
0.657681620 0.636816760 0.507013790
0.561040710 0.578885880 0.508388220
0.607717970 0.773847710 0.506804540
0.256408330 0.492067810 0.263742570
0.155852510 0.537616280 0.224607450
0.347954060 0.541415030 0.339836180
0.437160200 0.476879880 0.340797900
0.362323330 0.424259930 0.464318150
0.618211850 0.572866450 0.459295840
0.655340810 0.723409190 0.462014660
0.648584620 0.420264120 0.455720250
0.583570840 0.318929250 0.385176050
0.578499330 0.364543430 0.580056240
0.268936700 0.524981700 0.165749590
0.296543690 0.512192700 0.334458130
0.180274510 0.563310790 0.130197700
0.120559040 0.598697260 0.252022210
0.616009890 0.581023600 0.349604470
0.638128680 0.498203650 0.483694610
0.651523380 0.712397200 0.351524330
0.702804950 0.765066190 0.477656750
0.382747390 0.478599210 0.381686490
0.333075570 0.461953420 0.549702850
0.459209620 0.556546310 0.347009450
0.603173140 0.368126420 0.473696260
0.613616280 0.383405590 0.667186120
0.618539760 0.256181680 0.347760490
0.190882670 0.500648700 0.363970090
0.210427080 0.580103970 0.329568480
0.243524730 0.545465740 0.135074290
0.249270810 0.375830880 0.322668620
0.286146820 0.379817270 0.230185110
0.227650380 0.381917980 0.212195460
0.097729210 0.464298410 0.156857180
0.108665250 0.440357460 0.269140720
0.146581090 0.418099100 0.183336420
0.161774940 0.586654090 0.087255980
0.092129770 0.586267720 0.277778530
0.364359920 0.561487140 0.250134760
0.346734990 0.600169700 0.400890410
0.461047640 0.424307440 0.393142530
0.439175690 0.459568310 0.244017050
0.330871020 0.375169750 0.423911850
0.401789680 0.389977570 0.503495740
0.301452430 0.478414770 0.538617410
0.348993170 0.492523450 0.593590890
0.481989780 0.571539980 0.300962380
0.465083960 0.578856570 0.406873580
0.653644760 0.638301640 0.580104810
0.691776610 0.618196850 0.494433200
0.628227730 0.623406310 0.327588100
0.561037290 0.569092820 0.580577330
0.538969550 0.541919260 0.476658890
0.546538220 0.628773130 0.497386160
0.606948440 0.824303650 0.477453500
0.609825650 0.779357370 0.579781880
0.575613130 0.749723760 0.491796690
0.659207410 0.749977220 0.313593990
0.703237860 0.799862760 0.522594310
0.660060760 0.415178790 0.358924590
0.687759070 0.399750250 0.510533980
0.541791300 0.287009130 0.417950160
0.575426070 0.361712560 0.305492410
0.541165320 0.413747990 0.586406950
0.561426620 0.294995070 0.591706640
0.620202460 0.432062540 0.681783250
0.640717810 0.354423340 0.680281460
0.643091100 0.267187100 0.303287160
0.628015900 0.218215780 0.388721690
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)
0.20255060 0.52924657 0.30553191
0.25443879 0.39890164 0.25690134
0.12423561 0.45799403 0.20692899
0.65768162 0.63681676 0.50701379
0.56104071 0.57888588 0.50838822
0.60771797 0.77384771 0.50680454
0.25640833 0.49206781 0.26374257
0.15585251 0.53761628 0.22460745
0.34795406 0.54141503 0.33983618
0.43716020 0.47687988 0.34079790
0.36232333 0.42425993 0.46431815
0.61821185 0.57286645 0.45929584
0.65534081 0.72340919 0.46201466
0.64858462 0.42026412 0.45572025
0.58357084 0.31892925 0.38517605
0.57849933 0.36454343 0.58005624
0.26893670 0.52498170 0.16574959
0.29654369 0.51219270 0.33445813
0.18027451 0.56331079 0.13019770
0.12055904 0.59869726 0.25202221
0.61600989 0.58102360 0.34960447
0.63812868 0.49820365 0.48369461
0.65152338 0.71239720 0.35152433
0.70280495 0.76506619 0.47765675
0.38274739 0.47859921 0.38168649
0.33307557 0.46195342 0.54970285
0.45920962 0.55654631 0.34700945
0.60317314 0.36812642 0.47369626
0.61361628 0.38340559 0.66718612
0.61853976 0.25618168 0.34776049
0.19088267 0.50064870 0.36397009
0.21042708 0.58010397 0.32956848
0.24352473 0.54546574 0.13507429
0.24927081 0.37583088 0.32266862
0.28614682 0.37981727 0.23018511
0.22765038 0.38191798 0.21219546
0.09772921 0.46429841 0.15685718
0.10866525 0.44035746 0.26914072
0.14658109 0.41809910 0.18333642
0.16177494 0.58665409 0.08725598
0.09212977 0.58626772 0.27777853
0.36435992 0.56148714 0.25013476
0.34673499 0.60016970 0.40089041
0.46104764 0.42430744 0.39314253
0.43917569 0.45956831 0.24401705
0.33087102 0.37516975 0.42391185
0.40178968 0.38997757 0.50349574
0.30145243 0.47841477 0.53861741
0.34899317 0.49252345 0.59359089
0.48198978 0.57153998 0.30096238
0.46508396 0.57885657 0.40687358
0.65364476 0.63830164 0.58010481
0.69177661 0.61819685 0.49443320
0.62822773 0.62340631 0.32758810
0.56103729 0.56909282 0.58057733
0.53896955 0.54191926 0.47665889
0.54653822 0.62877313 0.49738616
0.60694844 0.82430365 0.47745350
0.60982565 0.77935737 0.57978188
0.57561313 0.74972376 0.49179669
0.65920741 0.74997722 0.31359399
0.70323786 0.79986276 0.52259431
0.66006076 0.41517879 0.35892459
0.68775907 0.39975025 0.51053398
0.54179130 0.28700913 0.41795016
0.57542607 0.36171256 0.30549241
0.54116532 0.41374799 0.58640695
0.56142662 0.29499507 0.59170664
0.62020246 0.43206254 0.68178325
0.64071781 0.35442334 0.68028146
0.64309110 0.26718710 0.30328716
0.62801590 0.21821578 0.38872169
position of ions in cartesian coordinates (Angst):
6.07651800 10.58493140 4.58297865
7.63316370 7.97803280 3.85352010
3.72706830 9.15988060 3.10393485
19.73044860 12.73633520 7.60520685
16.83122130 11.57771760 7.62582330
18.23153910 15.47695420 7.60206810
7.69224990 9.84135620 3.95613855
4.67557530 10.75232560 3.36911175
10.43862180 10.82830060 5.09754270
13.11480600 9.53759760 5.11196850
10.86969990 8.48519860 6.96477225
18.54635550 11.45732900 6.88943760
19.66022430 14.46818380 6.93021990
19.45753860 8.40528240 6.83580375
17.50712520 6.37858500 5.77764075
17.35497990 7.29086860 8.70084360
8.06810100 10.49963400 2.48624385
8.89631070 10.24385400 5.01687195
5.40823530 11.26621580 1.95296550
3.61677120 11.97394520 3.78033315
18.48029670 11.62047200 5.24406705
19.14386040 9.96407300 7.25541915
19.54570140 14.24794400 5.27286495
21.08414850 15.30132380 7.16485125
11.48242170 9.57198420 5.72529735
9.99226710 9.23906840 8.24554275
13.77628860 11.13092620 5.20514175
18.09519420 7.36252840 7.10544390
18.40848840 7.66811180 10.00779180
18.55619280 5.12363360 5.21640735
5.72648010 10.01297400 5.45955135
6.31281240 11.60207940 4.94352720
7.30574190 10.90931480 2.02611435
7.47812430 7.51661760 4.84002930
8.58440460 7.59634540 3.45277665
6.82951140 7.63835960 3.18293190
2.93187630 9.28596820 2.35285770
3.25995750 8.80714920 4.03711080
4.39743270 8.36198200 2.75004630
4.85324820 11.73308180 1.30883970
2.76389310 11.72535440 4.16667795
10.93079760 11.22974280 3.75202140
10.40204970 12.00339400 6.01335615
13.83142920 8.48614880 5.89713795
13.17527070 9.19136620 3.66025575
9.92613060 7.50339500 6.35867775
12.05369040 7.79955140 7.55243610
9.04357290 9.56829540 8.07926115
10.46979510 9.85046900 8.90386335
14.45969340 11.43079960 4.51443570
13.95251880 11.57713140 6.10310370
19.60934280 12.76603280 8.70157215
20.75329830 12.36393700 7.41649800
18.84683190 12.46812620 4.91382150
16.83111870 11.38185640 8.70865995
16.16908650 10.83838520 7.14988335
16.39614660 12.57546260 7.46079240
18.20845320 16.48607300 7.16180250
18.29476950 15.58714740 8.69672820
17.26839390 14.99447520 7.37695035
19.77622230 14.99954440 4.70390985
21.09713580 15.99725520 7.83891465
19.80182280 8.30357580 5.38386885
20.63277210 7.99500500 7.65800970
16.25373900 5.74018260 6.26925240
17.26278210 7.23425120 4.58238615
16.23495960 8.27495980 8.79610425
16.84279860 5.89990140 8.87559960
18.60607380 8.64125080 10.22674875
19.22153430 7.08846680 10.20422190
19.29273300 5.34374200 4.54930740
18.84047700 4.36431560 5.83082535
--------------------------------------------------------------------------------------------------------
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 2377
Maximum index for augmentation-charges 1421 (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) : 0.1447224E+04 (-0.4419274E+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 = 13797.22043699
-Hartree energ DENC = -19315.97639869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71553116
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02322699
eigenvalues EBANDS = -1103.60921254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.22353611 eV
energy without entropy = 1447.20030911 energy(sigma->0) = 1447.21579377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223098E+04 (-0.1145979E+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 = 13797.22043699
-Hartree energ DENC = -19315.97639869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71553116
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03561103
eigenvalues EBANDS = -2326.72001619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.12511649 eV
energy without entropy = 224.08950546 energy(sigma->0) = 224.11324615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872118E+03 (-0.5837705E+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 = 13797.22043699
-Hartree energ DENC = -19315.97639869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71553116
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03391901
eigenvalues EBANDS = -2913.93007795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08663729 eV
energy without entropy = -363.12055630 energy(sigma->0) = -363.09794363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043096E+02 (-0.7015541E+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 = 13797.22043699
-Hartree energ DENC = -19315.97639869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71553116
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910138
eigenvalues EBANDS = -2984.36622400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51760098 eV
energy without entropy = -433.55670236 energy(sigma->0) = -433.53063477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573077E+01 (-0.1570578E+01)
number of electron 184.0000055 magnetization
augmentation part 8.2867461 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -19315.97639869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71553116
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934159
eigenvalues EBANDS = -2985.93954120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09067796 eV
energy without entropy = -435.13001955 energy(sigma->0) = -435.10379182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598878E+02 (-0.1481039E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3924691 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+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 = 13797.22043699
-Hartree energ DENC = -19744.82722305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03313283
PAW double counting = 10120.48383865 -9974.99270440
entropy T*S EENTRO = 0.04750729
eigenvalues EBANDS = -2531.30859179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10189789 eV
energy without entropy = -389.14940518 energy(sigma->0) = -389.11773365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474416E+01 (-0.1344166E+01)
number of electron 184.0000038 magnetization
augmentation part 6.0998815 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -19887.58882343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25288616
PAW double counting = 15012.05050771 -14867.27975141
entropy T*S EENTRO = 0.02867505
eigenvalues EBANDS = -2392.55311833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62748168 eV
energy without entropy = -385.65615672 energy(sigma->0) = -385.63704003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476574E+01 (-0.2097135E+00)
number of electron 184.0000039 magnetization
augmentation part 6.1966108 magnetization
Broyden mixing:
rms(total) = 0.43168E+00 rms(broyden)= 0.43161E+00
rms(prec ) = 0.45125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2756 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -19960.76089429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24547495
PAW double counting = 17228.77258738 -17084.21191627
entropy T*S EENTRO = 0.04030537
eigenvalues EBANDS = -2321.69860751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15090779 eV
energy without entropy = -384.19121316 energy(sigma->0) = -384.16434292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5436489E+00 (-0.1657360E+00)
number of electron 184.0000039 magnetization
augmentation part 6.1677668 magnetization
Broyden mixing:
rms(total) = 0.13648E+00 rms(broyden)= 0.13631E+00
rms(prec ) = 0.15530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.2908 1.0795 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20043.66308082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45690178
PAW double counting = 18912.73834699 -18768.48687626
entropy T*S EENTRO = 0.02505930
eigenvalues EBANDS = -2242.13975249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60725892 eV
energy without entropy = -383.63231822 energy(sigma->0) = -383.61561202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6444450E-01 (-0.3426933E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1599550 magnetization
Broyden mixing:
rms(total) = 0.10513E+00 rms(broyden)= 0.10494E+00
rms(prec ) = 0.12196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.3098 1.0911 1.0276 0.7523 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20059.81317238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87200480
PAW double counting = 18970.50156421 -18826.21913861
entropy T*S EENTRO = 0.03317517
eigenvalues EBANDS = -2226.37939020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54281442 eV
energy without entropy = -383.57598958 energy(sigma->0) = -383.55387281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2633998E-01 (-0.2299987E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1554434 magnetization
Broyden mixing:
rms(total) = 0.98507E-01 rms(broyden)= 0.98309E-01
rms(prec ) = 0.11608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.2501 1.3181 1.0949 1.0949 0.9159 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20068.70694789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07706884
PAW double counting = 18994.52023058 -18850.21421237
entropy T*S EENTRO = 0.04133534
eigenvalues EBANDS = -2217.69609151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51647444 eV
energy without entropy = -383.55780977 energy(sigma->0) = -383.53025288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2194266E-01 (-0.2516014E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1589757 magnetization
Broyden mixing:
rms(total) = 0.89839E-01 rms(broyden)= 0.89570E-01
rms(prec ) = 0.10325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.0802 1.8633 1.0632 1.0632 0.7437 0.7437 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20083.33619303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30163739
PAW double counting = 18977.52838737 -18833.16443190
entropy T*S EENTRO = 0.04474886
eigenvalues EBANDS = -2203.33082305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453177 eV
energy without entropy = -383.53928064 energy(sigma->0) = -383.50944806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1554533E-01 (-0.1781326E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1542405 magnetization
Broyden mixing:
rms(total) = 0.73506E-01 rms(broyden)= 0.73221E-01
rms(prec ) = 0.86453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.1439 2.1439 1.0932 1.0932 0.7733 0.7733 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20093.32825674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48661456
PAW double counting = 18968.74377897 -18824.35630546
entropy T*S EENTRO = 0.04613649
eigenvalues EBANDS = -2193.53309684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47898644 eV
energy without entropy = -383.52512293 energy(sigma->0) = -383.49436527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1379059E-01 (-0.4095919E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1527851 magnetization
Broyden mixing:
rms(total) = 0.40531E-01 rms(broyden)= 0.40343E-01
rms(prec ) = 0.50795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.5969 2.5969 1.0977 1.0977 0.9217 0.9217 0.8500 0.3879 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20105.41777015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68904788
PAW double counting = 18963.00829749 -18818.59387345
entropy T*S EENTRO = 0.04419292
eigenvalues EBANDS = -2181.65723312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46519586 eV
energy without entropy = -383.50938877 energy(sigma->0) = -383.47992683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2523764E-02 (-0.1745818E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1502186 magnetization
Broyden mixing:
rms(total) = 0.29663E-01 rms(broyden)= 0.29527E-01
rms(prec ) = 0.36555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.9171 2.6135 1.1313 1.1313 1.0717 0.9172 0.9172 0.5678 0.4089 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20123.13023698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94741458
PAW double counting = 18941.35162546 -18796.90179726
entropy T*S EENTRO = 0.04530423
eigenvalues EBANDS = -2164.23712472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46267209 eV
energy without entropy = -383.50797632 energy(sigma->0) = -383.47777350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4908847E-02 (-0.9735672E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1492334 magnetization
Broyden mixing:
rms(total) = 0.20085E-01 rms(broyden)= 0.20040E-01
rms(prec ) = 0.25624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
3.3672 2.5326 1.1596 1.1596 0.9752 0.9752 0.9923 0.7429 0.7429 0.3994
0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20130.89450161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03323287
PAW double counting = 18926.75478932 -18782.29800036
entropy T*S EENTRO = 0.04708157
eigenvalues EBANDS = -2156.57232531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46758094 eV
energy without entropy = -383.51466251 energy(sigma->0) = -383.48327480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6907946E-02 (-0.2729517E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1485806 magnetization
Broyden mixing:
rms(total) = 0.16607E-01 rms(broyden)= 0.16563E-01
rms(prec ) = 0.20671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.5657 2.5156 1.0260 1.0260 1.2447 1.2447 1.1548 0.7898 0.7898 0.5536
0.4066 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20137.57184117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08562004
PAW double counting = 18912.23183346 -18767.76832750
entropy T*S EENTRO = 0.04938441
eigenvalues EBANDS = -2149.96330072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47448889 eV
energy without entropy = -383.52387329 energy(sigma->0) = -383.49095036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8011038E-02 (-0.3083202E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1477510 magnetization
Broyden mixing:
rms(total) = 0.13318E-01 rms(broyden)= 0.13290E-01
rms(prec ) = 0.16396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
3.8442 2.5646 1.5946 1.5946 1.0709 1.0709 0.9905 0.9905 0.8558 0.8558
0.5818 0.4044 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20142.63625771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11778153
PAW double counting = 18907.14793989 -18762.68470743
entropy T*S EENTRO = 0.05088865
eigenvalues EBANDS = -2144.94028744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48249992 eV
energy without entropy = -383.53338857 energy(sigma->0) = -383.49946281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1065655E-01 (-0.7048548E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1481645 magnetization
Broyden mixing:
rms(total) = 0.27309E-01 rms(broyden)= 0.27232E-01
rms(prec ) = 0.29504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
3.9515 2.5099 1.7789 1.2650 1.0163 1.0163 0.9416 0.9416 0.6517 0.6517
0.7602 0.5766 0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20147.12645593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12749337
PAW double counting = 18905.11952534 -18760.65443171
entropy T*S EENTRO = 0.04877071
eigenvalues EBANDS = -2140.47020083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49315647 eV
energy without entropy = -383.54192718 energy(sigma->0) = -383.50941337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1313682E-02 (-0.1619788E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1484488 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13154E-01
rms(prec ) = 0.14546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
4.1972 2.5373 2.0343 1.1431 1.0812 1.0812 0.9263 0.9263 0.7935 0.7935
0.7142 0.7142 0.4021 0.4021 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20147.54903482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13590898
PAW double counting = 18904.64063183 -18760.17538160
entropy T*S EENTRO = 0.04977978
eigenvalues EBANDS = -2140.05588955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49184279 eV
energy without entropy = -383.54162257 energy(sigma->0) = -383.50843605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3143613E-02 (-0.5714310E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1480799 magnetization
Broyden mixing:
rms(total) = 0.12760E-01 rms(broyden)= 0.12749E-01
rms(prec ) = 0.14288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
5.0197 2.6077 2.2800 1.2454 1.2454 1.2559 1.0243 1.0243 0.9197 0.9197
0.6843 0.6843 0.5637 0.4052 0.4052 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20149.09046544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14393830
PAW double counting = 18905.21585183 -18760.75082467
entropy T*S EENTRO = 0.05011204
eigenvalues EBANDS = -2138.52574105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49498640 eV
energy without entropy = -383.54509845 energy(sigma->0) = -383.51169042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6133936E-02 (-0.5733087E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1479041 magnetization
Broyden mixing:
rms(total) = 0.64442E-02 rms(broyden)= 0.64269E-02
rms(prec ) = 0.72430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
6.0506 2.9016 2.3653 1.4950 1.2475 1.2475 1.0791 1.0791 0.9758 0.9758
0.7287 0.7287 0.6038 0.6038 0.4052 0.4052 0.4793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20151.44216217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14900954
PAW double counting = 18907.57365959 -18763.10756323
entropy T*S EENTRO = 0.04968179
eigenvalues EBANDS = -2136.18588844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50112034 eV
energy without entropy = -383.55080213 energy(sigma->0) = -383.51768093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5418036E-02 (-0.3685975E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1476224 magnetization
Broyden mixing:
rms(total) = 0.68682E-02 rms(broyden)= 0.68616E-02
rms(prec ) = 0.75932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
6.6181 2.9986 2.4438 1.4270 1.4270 1.3509 1.2300 1.2300 1.0044 1.0044
0.6873 0.6873 0.7976 0.7976 0.6210 0.4051 0.4051 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20152.92170843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14806478
PAW double counting = 18909.83671486 -18765.37002775
entropy T*S EENTRO = 0.04955759
eigenvalues EBANDS = -2134.71128200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50653837 eV
energy without entropy = -383.55609596 energy(sigma->0) = -383.52305757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3110708E-02 (-0.1472982E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1477821 magnetization
Broyden mixing:
rms(total) = 0.34011E-02 rms(broyden)= 0.33928E-02
rms(prec ) = 0.37981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.0513 3.3646 2.3295 2.0068 1.4385 1.4385 1.1520 1.1520 0.9701 0.9701
0.6994 0.6994 0.8735 0.8735 0.6544 0.6544 0.4051 0.4051 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.42043019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14462752
PAW double counting = 18911.02479003 -18766.55708657
entropy T*S EENTRO = 0.04978337
eigenvalues EBANDS = -2134.21347583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50964908 eV
energy without entropy = -383.55943245 energy(sigma->0) = -383.52624354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1928849E-02 (-0.1263655E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1479039 magnetization
Broyden mixing:
rms(total) = 0.22663E-02 rms(broyden)= 0.22543E-02
rms(prec ) = 0.25283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
7.4263 3.5112 2.3444 2.3444 1.4065 1.4065 1.0916 1.0916 1.1382 1.1382
0.8759 0.8759 0.8745 0.7028 0.7028 0.6463 0.6463 0.4051 0.4051 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.67679862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14086948
PAW double counting = 18911.75523268 -18767.28713958
entropy T*S EENTRO = 0.04993384
eigenvalues EBANDS = -2133.95581831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51157793 eV
energy without entropy = -383.56151176 energy(sigma->0) = -383.52822254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1020801E-02 (-0.5493991E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1477503 magnetization
Broyden mixing:
rms(total) = 0.16196E-02 rms(broyden)= 0.16112E-02
rms(prec ) = 0.17860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
7.5071 3.7665 2.3508 2.3508 1.6285 1.3392 1.3392 1.0516 1.0516 1.0887
1.0887 0.8410 0.8410 0.7108 0.7108 0.7597 0.6860 0.6860 0.4051 0.4051
0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.77063261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13938266
PAW double counting = 18911.53841736 -18767.07034959
entropy T*S EENTRO = 0.05006092
eigenvalues EBANDS = -2133.86162006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51259873 eV
energy without entropy = -383.56265965 energy(sigma->0) = -383.52928570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6694763E-03 (-0.2278804E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1477233 magnetization
Broyden mixing:
rms(total) = 0.14704E-02 rms(broyden)= 0.14698E-02
rms(prec ) = 0.16162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
7.8095 4.0793 2.3277 2.3277 2.2852 1.3577 1.3577 1.0672 1.0672 0.9823
0.9823 0.8780 0.8780 0.9234 0.9234 0.7040 0.7040 0.6602 0.6602 0.4051
0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.82666139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13825479
PAW double counting = 18911.60555923 -18767.13766715
entropy T*S EENTRO = 0.05006948
eigenvalues EBANDS = -2133.80496574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51326821 eV
energy without entropy = -383.56333768 energy(sigma->0) = -383.52995803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4796235E-03 (-0.2624724E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1477013 magnetization
Broyden mixing:
rms(total) = 0.51691E-03 rms(broyden)= 0.51267E-03
rms(prec ) = 0.60947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
7.9766 4.5504 2.4870 2.4870 2.1869 1.3875 1.3875 1.1895 1.1895 1.1203
1.1203 0.9202 0.9202 0.9155 0.9155 0.7056 0.7056 0.8382 0.6592 0.6592
0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.88460429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13720558
PAW double counting = 18911.58199998 -18767.11430334
entropy T*S EENTRO = 0.04996994
eigenvalues EBANDS = -2133.74615828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374783 eV
energy without entropy = -383.56371777 energy(sigma->0) = -383.53040448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2653843E-03 (-0.1411338E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1477409 magnetization
Broyden mixing:
rms(total) = 0.82820E-03 rms(broyden)= 0.82546E-03
rms(prec ) = 0.89397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
8.2880 4.9552 2.6633 2.6633 2.1300 1.6441 1.3105 1.3105 1.0183 1.0183
1.0553 1.0553 0.9033 0.9033 0.9520 0.9499 0.9499 0.7039 0.7039 0.6585
0.6585 0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.91370964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13664852
PAW double counting = 18911.48492371 -18767.01715854
entropy T*S EENTRO = 0.04995242
eigenvalues EBANDS = -2133.71681226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51401321 eV
energy without entropy = -383.56396563 energy(sigma->0) = -383.53066402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1153616E-03 (-0.3911482E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1477334 magnetization
Broyden mixing:
rms(total) = 0.38902E-03 rms(broyden)= 0.38816E-03
rms(prec ) = 0.42242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
8.3911 5.2986 2.9800 2.5886 1.8309 1.8309 1.3014 1.3014 1.1522 1.1522
1.0794 1.0794 1.0727 0.8842 0.8842 0.7049 0.7049 0.9100 0.9100 0.8672
0.6626 0.6626 0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.94227110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13662447
PAW double counting = 18911.41229668 -18766.94460058
entropy T*S EENTRO = 0.04996373
eigenvalues EBANDS = -2133.68828436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51412858 eV
energy without entropy = -383.56409231 energy(sigma->0) = -383.53078315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5640644E-04 (-0.4479130E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1477347 magnetization
Broyden mixing:
rms(total) = 0.43664E-03 rms(broyden)= 0.43489E-03
rms(prec ) = 0.47808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5994
8.3868 5.6342 2.9634 2.5206 1.7499 1.7499 1.7987 1.7987 1.2209 1.2209
1.0993 1.0993 0.9913 0.9913 0.9064 0.9064 0.7043 0.7043 0.9267 0.8126
0.8126 0.6571 0.6571 0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.94739305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13666390
PAW double counting = 18911.34962997 -18766.88191147
entropy T*S EENTRO = 0.05000546
eigenvalues EBANDS = -2133.68332238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51418498 eV
energy without entropy = -383.56419044 energy(sigma->0) = -383.53085347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4911762E-04 (-0.1906540E-06)
number of electron 184.0000039 magnetization
augmentation part 6.1477169 magnetization
Broyden mixing:
rms(total) = 0.25697E-03 rms(broyden)= 0.25664E-03
rms(prec ) = 0.28582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
8.6655 5.9238 3.0659 2.5964 2.2507 2.2507 1.5743 1.5743 1.1309 1.1309
1.1228 1.1228 0.7045 0.7045 0.9798 0.9798 0.9162 0.9162 0.9769 0.9769
0.8273 0.8273 0.6572 0.6572 0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.95293033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13673219
PAW double counting = 18911.39252984 -18766.92483891
entropy T*S EENTRO = 0.04999073
eigenvalues EBANDS = -2133.67786020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51423410 eV
energy without entropy = -383.56422483 energy(sigma->0) = -383.53089768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2559612E-04 (-0.8964718E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1477122 magnetization
Broyden mixing:
rms(total) = 0.17059E-03 rms(broyden)= 0.17030E-03
rms(prec ) = 0.18404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
8.6642 6.1074 2.8194 2.8194 2.5831 2.5831 1.4893 1.4893 1.1647 1.1647
1.1707 1.1707 1.1439 0.9608 0.9608 0.9115 0.9115 0.7044 0.7044 0.9211
0.9211 0.8383 0.8383 0.6582 0.6582 0.4051 0.4051 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.96428377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13674156
PAW double counting = 18911.37293403 -18766.90523513
entropy T*S EENTRO = 0.04998019
eigenvalues EBANDS = -2133.66653915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51425970 eV
energy without entropy = -383.56423988 energy(sigma->0) = -383.53091976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1166004E-04 (-0.4169725E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1477141 magnetization
Broyden mixing:
rms(total) = 0.94421E-04 rms(broyden)= 0.93907E-04
rms(prec ) = 0.10074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.7652 6.4990 3.2714 2.9566 2.9566 2.4090 1.4730 1.4730 1.2589 1.2589
1.4330 1.2162 1.2162 0.9550 0.9550 0.9319 0.9319 0.7044 0.7044 0.9855
0.9855 0.8221 0.8221 0.8578 0.4051 0.4051 0.6577 0.6577 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.96613789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13670192
PAW double counting = 18911.37527101 -18766.90756299
entropy T*S EENTRO = 0.04997217
eigenvalues EBANDS = -2133.66465816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51427136 eV
energy without entropy = -383.56424353 energy(sigma->0) = -383.53092875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1134932E-04 (-0.5394738E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1477234 magnetization
Broyden mixing:
rms(total) = 0.11877E-03 rms(broyden)= 0.11852E-03
rms(prec ) = 0.12785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
8.7857 6.5476 3.5908 2.6885 2.6885 2.5702 1.7680 1.2966 1.2966 1.3507
1.3507 1.1628 1.1628 1.0156 1.0156 0.7044 0.7044 0.9092 0.9092 0.9629
0.9629 0.8992 0.8992 0.8430 0.8430 0.4051 0.4051 0.6580 0.6580 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.96974082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13672021
PAW double counting = 18911.36737427 -18766.89964964
entropy T*S EENTRO = 0.04996746
eigenvalues EBANDS = -2133.66109677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51428271 eV
energy without entropy = -383.56425017 energy(sigma->0) = -383.53093853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1925742E-05 (-0.1453666E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1477234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.22043699
-Hartree energ DENC = -20153.97043615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13672847
PAW double counting = 18911.34765062 -18766.87992754
entropy T*S EENTRO = 0.04997102
eigenvalues EBANDS = -2133.66041363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51428463 eV
energy without entropy = -383.56425565 energy(sigma->0) = -383.53094164
--------------------------------------------------------------------------------------------------------
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 -57.5936 2 -57.4278 3 -57.9736 4 -57.6474 5 -57.5702
6 -58.0264 7 -93.0756 8 -93.5275 9 -93.0592 10 -92.7913
11 -92.7830 12 -93.1806 13 -93.5743 14 -93.1425 15 -92.8343
16 -92.8004 17 -79.3749 18 -79.7173 19 -80.4409 20 -80.2493
21 -79.4981 22 -79.8062 23 -80.5003 24 -80.2943 25 -71.9818
26 -72.2374 27 -72.2562 28 -71.9506 29 -72.1605 30 -72.3420
31 -41.7113 32 -41.6187 33 -43.4213 34 -41.2270 35 -41.1829
36 -41.2865 37 -41.7702 38 -41.8047 39 -41.7411 40 -44.7661
41 -44.6973 42 -39.7749 43 -39.7471 44 -39.7047 45 -39.7698
46 -39.7316 47 -39.8164 48 -42.9260 49 -42.9480 50 -42.9314
51 -42.9638 52 -41.7652 53 -41.6760 54 -43.5332 55 -41.3717
56 -41.3099 57 -41.4485 58 -41.8157 59 -41.8474 60 -41.7947
61 -44.8206 62 -44.7392 63 -39.9180 64 -39.8494 65 -39.8625
66 -39.8324 67 -39.7432 68 -39.8024 69 -42.9145 70 -42.9160
71 -43.0416 72 -43.0655
E-fermi : -5.1940 XC(G=0): -1.0385 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0639 2.00000
2 -25.0156 2.00000
3 -24.5114 2.00000
4 -24.4596 2.00000
5 -24.1482 2.00000
6 -24.0646 2.00000
7 -23.6387 2.00000
8 -23.5339 2.00000
9 -20.5244 2.00000
10 -20.5119 2.00000
11 -20.3382 2.00000
12 -20.3266 2.00000
13 -19.5604 2.00000
14 -19.5386 2.00000
15 -17.2922 2.00000
16 -17.2363 2.00000
17 -16.7969 2.00000
18 -16.7083 2.00000
19 -16.3931 2.00000
20 -16.2847 2.00000
21 -13.7140 2.00000
22 -13.6000 2.00000
23 -13.3716 2.00000
24 -13.2387 2.00000
25 -12.8126 2.00000
26 -12.7687 2.00000
27 -12.5621 2.00000
28 -12.5211 2.00000
29 -12.2692 2.00000
30 -12.1465 2.00000
31 -11.7043 2.00000
32 -11.6319 2.00000
33 -11.4548 2.00000
34 -11.3576 2.00000
35 -11.3120 2.00000
36 -11.3100 2.00000
37 -10.5615 2.00000
38 -10.5238 2.00000
39 -10.2429 2.00000
40 -10.1846 2.00000
41 -10.0035 2.00000
42 -9.9334 2.00000
43 -9.8500 2.00000
44 -9.7913 2.00000
45 -9.6589 2.00000
46 -9.6278 2.00000
47 -9.5610 2.00000
48 -9.4888 2.00000
49 -9.4588 2.00000
50 -9.3908 2.00000
51 -9.2701 2.00000
52 -9.1695 2.00000
53 -9.1588 2.00000
54 -9.0989 2.00000
55 -9.0846 2.00000
56 -8.9539 2.00000
57 -8.7984 2.00000
58 -8.7282 2.00000
59 -8.6499 2.00000
60 -8.6335 2.00000
61 -8.4767 2.00000
62 -8.4522 2.00000
63 -8.2271 2.00000
64 -8.1978 2.00000
65 -8.0985 2.00000
66 -8.0810 2.00000
67 -7.9333 2.00000
68 -7.9266 2.00000
69 -7.8515 2.00000
70 -7.8004 2.00000
71 -7.5367 2.00000
72 -7.4714 2.00000
73 -7.4324 2.00000
74 -7.3550 2.00000
75 -7.1966 2.00000
76 -7.1028 2.00000
77 -7.0788 2.00000
78 -7.0426 2.00000
79 -6.8772 2.00000
80 -6.8622 2.00000
81 -6.7685 2.00000
82 -6.7383 2.00000
83 -6.7045 2.00000
84 -6.5725 2.00000
85 -6.0984 2.00000
86 -6.0458 2.00000
87 -5.9618 2.00000
88 -5.9027 2.00001
89 -5.4036 2.05882
90 -5.4005 2.05639
91 -5.3522 1.97544
92 -5.3311 1.90935
93 -0.8340 -0.00000
94 -0.7693 -0.00000
95 -0.3732 -0.00000
96 -0.3481 -0.00000
97 -0.2080 -0.00000
98 -0.1100 -0.00000
99 -0.0653 -0.00000
100 -0.0434 -0.00000
101 0.1392 0.00000
102 0.2375 0.00000
103 0.2839 0.00000
104 0.3326 0.00000
105 0.3716 0.00000
106 0.4079 0.00000
107 0.5095 0.00000
108 0.5218 0.00000
109 0.5403 0.00000
110 0.5972 0.00000
111 0.6340 0.00000
112 0.6604 0.00000
113 0.6734 0.00000
114 0.6963 0.00000
115 0.7511 0.00000
116 0.7594 0.00000
117 0.7997 0.00000
118 0.8153 0.00000
119 0.8293 0.00000
120 0.8433 0.00000
121 0.9056 0.00000
122 0.9159 0.00000
123 0.9250 0.00000
124 1.0301 0.00000
125 1.0487 0.00000
126 1.0810 0.00000
127 1.0974 0.00000
128 1.1132 0.00000
129 1.1417 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 -0.013 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 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.073 1.330 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5062.82747 3575.82430 5158.55580 592.82597 -451.75428 1363.45866
Hartree 7061.59089 5703.07328 7389.30816 494.00721 -378.84462 1321.22817
E(xc) -723.80652 -724.01418 -723.84300 0.27560 -0.30061 -0.11373
Local -14116.58032-11267.50702-14514.89491 -1079.00342 808.81138 -2686.56436
n-local -65.35401 -63.04936 -64.62228 0.08065 -0.25614 -1.28104
augment 10.99180 10.19681 10.07282 -0.34697 1.47144 -0.05458
Kinetic 2746.23148 2741.54802 2721.37179 -7.60691 20.79857 3.38791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3364576 -11.1653991 -11.2888733 0.2321385 -0.0742596 0.0610246
in kB -2.0181128 -1.9876610 -2.0096419 0.0413252 -0.0132197 0.0108636
external PRESSURE = -2.0051386 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
-----------------------------------------------------------------------------------------------
0.930E+02 -.313E+02 -.107E+03 -.918E+02 0.300E+02 0.104E+03 -.114E+01 0.134E+01 0.328E+01 -.392E-04 0.111E-04 0.176E-04
0.522E+02 0.182E+03 0.270E+02 -.519E+02 -.179E+03 -.268E+02 -.326E+00 -.303E+01 -.278E+00 0.184E-04 -.555E-04 -.525E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.257E+01 -.244E+00 -.486E-04 0.115E-04 -.111E-04
-.123E+03 -.280E+02 -.104E+03 0.120E+03 0.282E+02 0.102E+03 0.269E+01 -.168E+00 0.258E+01 -.261E-04 -.415E-04 0.539E-04
0.878E+02 -.525E+02 -.857E+02 -.849E+02 0.520E+02 0.845E+02 -.287E+01 0.559E+00 0.123E+01 -.291E-04 -.283E-05 0.783E-04
0.564E+02 -.147E+03 -.626E+02 -.542E+02 0.145E+03 0.614E+02 -.222E+01 0.168E+01 0.126E+01 -.158E-04 -.823E-04 0.729E-04
0.785E+02 0.543E+02 -.197E+01 -.806E+02 -.561E+02 0.393E+00 0.221E+01 0.185E+01 0.156E+01 -.381E-04 -.347E-04 -.103E-03
0.112E+03 0.229E+02 -.215E+02 -.112E+03 -.257E+02 0.231E+02 0.145E+00 0.288E+01 -.166E+01 -.626E-04 0.466E-04 0.739E-05
-.314E+02 -.159E+03 0.260E+02 0.331E+02 0.162E+03 -.272E+02 -.165E+01 -.252E+01 0.120E+01 0.225E-03 0.114E-03 -.892E-04
-.610E+02 0.938E+02 0.731E+02 0.626E+02 -.948E+02 -.740E+02 -.160E+01 0.104E+01 0.871E+00 0.203E-03 0.203E-03 -.401E-05
0.895E+01 0.161E+03 -.742E+02 -.915E+01 -.163E+03 0.756E+02 0.199E+00 0.221E+01 -.135E+01 0.256E-03 -.151E-03 -.265E-03
-.233E+02 -.478E+02 -.469E+02 0.216E+02 0.506E+02 0.473E+02 0.169E+01 -.278E+01 -.352E+00 -.569E-04 0.135E-03 0.543E-04
-.362E+02 -.867E+02 -.563E+02 0.342E+02 0.863E+02 0.589E+02 0.199E+01 0.416E+00 -.262E+01 0.290E-04 -.527E-04 0.113E-04
-.201E+03 0.100E+03 0.500E+02 0.203E+03 -.103E+03 -.515E+02 -.198E+01 0.222E+01 0.151E+01 0.189E-03 0.467E-04 0.299E-03
0.597E+02 0.955E+02 0.861E+02 -.616E+02 -.959E+02 -.877E+02 0.186E+01 0.365E+00 0.161E+01 -.391E-03 0.371E-03 0.171E-03
0.829E+02 0.107E+03 -.977E+02 -.843E+02 -.107E+03 0.996E+02 0.136E+01 0.196E+00 -.189E+01 0.531E-03 0.200E-03 0.100E-02
-.932E+02 -.640E+02 0.260E+03 0.129E+03 0.609E+02 -.270E+03 -.359E+02 0.305E+01 0.105E+02 0.561E-04 -.178E-04 -.903E-04
0.656E+02 -.550E+02 -.103E+03 -.724E+02 0.519E+02 0.120E+03 0.679E+01 0.311E+01 -.175E+02 0.699E-04 0.316E-04 -.167E-03
0.585E+02 -.110E+03 0.243E+03 -.247E+02 0.101E+03 -.241E+03 -.338E+02 0.903E+01 -.148E+01 -.104E-04 -.239E-04 -.788E-04
0.227E+03 -.228E+03 -.526E+02 -.211E+03 0.261E+03 0.444E+02 -.160E+02 -.332E+02 0.822E+01 -.391E-04 0.341E-04 0.723E-04
-.201E+02 0.263E+02 0.288E+03 0.508E+01 -.552E+02 -.307E+03 0.150E+02 0.289E+02 0.186E+02 -.597E-07 0.712E-04 -.202E-05
-.193E+03 0.453E+02 -.835E+02 0.199E+03 -.435E+02 0.983E+02 -.556E+01 -.189E+01 -.148E+02 0.321E-04 0.117E-04 0.296E-03
-.812E+02 -.114E+03 0.249E+03 0.712E+02 0.814E+02 -.255E+03 0.994E+01 0.330E+02 0.564E+01 0.365E-05 -.110E-03 -.801E-04
-.303E+03 -.171E+03 -.281E+02 0.329E+03 0.158E+03 0.448E+01 -.262E+02 0.136E+02 0.236E+02 -.307E-04 -.131E-03 0.139E-04
-.183E+02 0.478E+02 -.636E+01 0.182E+02 -.494E+02 0.677E+01 0.834E-01 0.157E+01 -.409E+00 0.350E-03 0.715E-04 -.209E-03
0.902E+02 0.410E+02 -.200E+03 -.890E+02 -.563E+02 0.203E+03 -.115E+01 0.153E+02 -.317E+01 0.114E-03 0.182E-03 -.952E-04
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0.774E+01 -.738E+02 -.426E+02 -.660E+01 0.786E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 -.101E-04 0.133E-04 0.120E-04
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0.483E+02 0.581E+02 0.410E+02 -.522E+02 -.598E+02 -.443E+02 0.387E+01 0.171E+01 0.327E+01 0.112E-04 -.133E-04 -.104E-04
0.707E+02 0.142E+02 0.469E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.561E+00 0.367E+01 -.505E-05 0.329E-05 -.358E-05
0.556E+02 0.405E+02 -.475E+02 -.578E+02 -.422E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.966E-05 0.696E-05 0.594E-05
0.197E+01 0.677E+02 0.276E+02 0.127E+01 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.741E-05 0.360E-05 -.632E-05
0.633E+02 -.606E+02 0.929E+02 -.679E+02 0.647E+02 -.985E+02 0.458E+01 -.406E+01 0.563E+01 0.281E-05 -.856E-05 -.813E-05
0.112E+03 0.432E+00 -.446E+02 -.120E+03 -.232E+01 0.480E+02 0.738E+01 0.188E+01 -.333E+01 0.319E-04 0.127E-04 -.132E-05
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0.645E+01 -.625E+02 -.270E+02 -.652E+01 0.649E+02 0.289E+02 0.643E-01 -.245E+01 -.190E+01 0.361E-04 0.253E-04 -.124E-04
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-.890E+01 0.225E+02 0.551E+02 0.901E+01 -.232E+02 -.581E+02 -.110E+00 0.729E+00 0.299E+01 0.197E-04 0.284E-04 0.252E-04
0.246E+02 0.596E+02 -.139E+01 -.265E+02 -.616E+02 0.132E+00 0.195E+01 0.205E+01 0.125E+01 0.150E-04 -.427E-04 -.504E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.123E+01 0.675E-04 -.165E-04 -.256E-04
0.849E+02 -.191E+02 -.257E+02 -.916E+02 0.214E+02 0.246E+02 0.673E+01 -.224E+01 0.113E+01 -.155E-03 0.699E-04 -.232E-04
-.195E+02 -.435E+02 -.779E+02 0.229E+02 0.477E+02 0.827E+02 -.336E+01 -.423E+01 -.473E+01 0.998E-04 0.122E-03 0.108E-03
-.451E+02 -.387E+02 0.670E+02 0.499E+02 0.408E+02 -.719E+02 -.478E+01 -.217E+01 0.495E+01 -.782E-04 -.272E-04 0.797E-04
-.570E+01 -.539E+02 -.597E+02 0.686E+01 0.570E+02 0.660E+02 -.117E+01 -.320E+01 -.631E+01 -.800E-05 -.459E-04 -.104E-03
-.195E+02 -.998E+01 -.855E+02 0.190E+02 0.101E+02 0.908E+02 0.537E+00 -.955E-01 -.524E+01 -.102E-04 -.142E-04 0.130E-04
-.926E+02 0.162E+02 -.774E+01 0.975E+02 -.180E+02 0.688E+01 -.489E+01 0.180E+01 0.853E+00 -.157E-04 -.662E-05 0.990E-05
-.346E+02 -.622E+02 0.742E+02 0.375E+02 0.691E+02 -.771E+02 -.295E+01 -.687E+01 0.290E+01 0.292E-05 0.737E-05 -.631E-05
0.164E+02 -.346E+01 -.799E+02 -.164E+02 0.248E+01 0.852E+02 0.536E-01 0.980E+00 -.529E+01 0.311E-05 -.111E-04 0.292E-04
0.464E+02 0.254E+02 0.754E+01 -.497E+02 -.291E+02 -.986E+01 0.326E+01 0.364E+01 0.233E+01 -.196E-04 0.134E-04 0.772E-05
0.424E+02 -.632E+02 -.915E+01 -.446E+02 0.680E+02 0.836E+01 0.215E+01 -.481E+01 0.788E+00 -.104E-04 -.137E-04 0.119E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.864E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.220E-05 -.382E-04 0.194E-04
0.469E+01 -.349E+02 -.733E+02 -.445E+01 0.354E+02 0.786E+02 -.235E+00 -.555E+00 -.532E+01 -.450E-05 -.208E-04 0.178E-04
0.626E+02 -.139E+02 -.423E+00 -.674E+02 0.116E+02 -.670E+00 0.474E+01 0.232E+01 0.109E+01 0.648E-05 -.159E-04 0.172E-04
-.341E+02 -.888E+02 0.866E+02 0.360E+02 0.951E+02 -.916E+02 -.196E+01 -.630E+01 0.504E+01 -.669E-05 -.405E-04 -.126E-05
-.368E+02 -.897E+02 -.715E+02 0.371E+02 0.957E+02 0.772E+02 -.359E+00 -.601E+01 -.573E+01 -.885E-05 -.627E-04 -.226E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.720E+00 0.158E+00 0.298E+01 0.469E-04 0.529E-04 0.372E-05
-.701E+02 0.255E+02 -.191E+02 0.725E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.170E+01 -.318E-05 0.608E-05 0.936E-04
0.384E+02 0.423E+02 -.545E+00 -.410E+02 -.436E+02 0.154E+01 0.263E+01 0.134E+01 -.980E+00 -.877E-04 0.213E-04 0.519E-04
0.817E+01 0.460E+00 0.514E+02 -.871E+01 0.133E+01 -.539E+02 0.538E+00 -.178E+01 0.249E+01 -.538E-04 0.851E-04 -.207E-04
0.395E+02 -.350E+01 -.262E+02 -.418E+02 0.549E+01 0.264E+02 0.232E+01 -.200E+01 -.201E+00 0.930E-04 -.779E-05 0.108E-03
0.194E+02 0.562E+02 -.245E+02 -.205E+02 -.590E+02 0.249E+02 0.109E+01 0.286E+01 -.389E+00 0.711E-04 0.925E-04 0.103E-03
-.272E+02 -.582E+02 -.543E+02 0.285E+02 0.650E+02 0.559E+02 -.133E+01 -.687E+01 -.163E+01 -.880E-04 -.424E-03 -.668E-04
-.749E+02 0.568E+02 -.445E+02 0.806E+02 -.609E+02 0.459E+02 -.567E+01 0.412E+01 -.147E+01 -.363E-03 0.273E-03 -.635E-04
-.693E+02 0.114E+02 0.647E+02 0.744E+02 -.984E+01 -.695E+02 -.513E+01 -.152E+01 0.479E+01 0.216E-03 0.785E-04 -.160E-03
-.342E+02 0.830E+02 -.329E+02 0.362E+02 -.884E+02 0.372E+02 -.194E+01 0.542E+01 -.429E+01 0.855E-04 -.184E-03 0.195E-03
-----------------------------------------------------------------------------------------------
0.403E+02 -.593E+02 -.319E+02 -.284E-12 0.426E-13 0.227E-12 -.403E+02 0.593E+02 0.319E+02 0.113E-02 0.124E-02 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07652 10.58493 4.58298 0.011892 -0.011825 -0.001808
7.63316 7.97803 3.85352 -0.006169 -0.005913 0.000866
3.72707 9.15988 3.10393 -0.003985 -0.001166 0.000896
19.73045 12.73634 7.60521 0.005111 0.005398 0.001961
16.83122 11.57772 7.62582 0.008827 -0.000418 -0.002219
18.23154 15.47695 7.60207 -0.004050 0.005811 -0.008956
7.69225 9.84136 3.95614 0.023916 0.001756 -0.013852
4.67558 10.75233 3.36911 -0.009011 0.002480 0.008710
10.43862 10.82830 5.09754 -0.009652 -0.042905 0.013510
13.11481 9.53760 5.11197 -0.006779 0.010547 -0.004951
10.86970 8.48520 6.96477 -0.004419 0.018684 -0.009208
18.54636 11.45733 6.88944 0.008500 -0.007963 0.004319
19.66022 14.46818 6.93022 -0.020745 0.000375 0.003872
19.45754 8.40528 6.83580 -0.000935 0.016330 0.001821
17.50713 6.37858 5.77764 0.013398 0.013525 -0.021691
17.35498 7.29087 8.70084 -0.007081 -0.002958 0.040563
8.06810 10.49963 2.48624 0.010023 -0.011343 0.006713
8.89631 10.24385 5.01687 -0.004715 0.012306 -0.003536
5.40824 11.26622 1.95297 0.000084 0.003923 0.004984
3.61677 11.97395 3.78033 0.016248 0.009783 -0.011158
18.48030 11.62047 5.24407 -0.005658 0.012236 0.002770
19.14386 9.96407 7.25542 -0.008202 -0.007472 -0.003009
19.54570 14.24794 5.27286 -0.012736 0.007313 -0.000647
21.08415 15.30132 7.16485 0.027437 0.012426 0.004500
11.48242 9.57198 5.72530 -0.012572 0.000313 0.003651
9.99227 9.23907 8.24554 -0.012778 -0.003459 -0.009470
13.77629 11.13093 5.20514 -0.003423 0.008009 0.044184
18.09519 7.36253 7.10544 0.009935 0.000318 -0.022057
18.40849 7.66811 10.00779 0.004706 -0.012375 -0.007094
18.55619 5.12363 5.21641 0.004735 0.019165 -0.018443
5.72648 10.01297 5.45955 0.002712 0.007234 0.007368
6.31281 11.60208 4.94353 -0.002635 -0.002819 -0.000206
7.30574 10.90931 2.02611 -0.006623 -0.008019 0.004287
7.47812 7.51662 4.84003 -0.006756 0.001321 0.010976
8.58440 7.59635 3.45278 0.001846 -0.000845 -0.007392
6.82951 7.63836 3.18293 -0.006012 -0.010570 -0.007423
2.93188 9.28597 2.35286 0.003327 -0.000997 0.003881
3.25996 8.80715 4.03711 -0.001274 0.001203 -0.003839
4.39743 8.36198 2.75005 -0.005912 -0.001229 0.000340
4.85325 11.73308 1.30884 -0.009000 0.008175 -0.012549
2.76389 11.72535 4.16668 -0.014044 -0.008426 0.005745
10.93080 11.22974 3.75202 0.014223 0.008318 -0.024489
10.40205 12.00339 6.01336 -0.007020 0.020310 0.015961
13.83143 8.48615 5.89714 0.012057 -0.013139 0.012229
13.17527 9.19137 3.66026 0.001822 0.002174 -0.005957
9.92613 7.50339 6.35868 -0.003015 -0.007409 -0.005518
12.05369 7.79955 7.55244 0.003137 -0.001612 0.006070
9.04357 9.56830 8.07926 0.007711 -0.012150 -0.005381
10.46980 9.85047 8.90386 0.007370 0.007215 0.008941
14.45969 11.43080 4.51444 0.024990 0.004357 -0.029169
13.95252 11.57713 6.10310 -0.007340 -0.019084 -0.016056
19.60934 12.76603 8.70157 0.000279 0.008999 0.005852
20.75330 12.36394 7.41650 -0.001911 -0.006787 -0.003034
18.84683 12.46813 4.91382 -0.001184 -0.017432 0.013652
16.83112 11.38186 8.70866 0.010672 -0.001810 -0.000456
16.16909 10.83839 7.14988 0.002252 -0.010218 -0.002548
16.39615 12.57546 7.46079 0.001208 0.008680 -0.004871
18.20845 16.48607 7.16180 -0.001737 -0.005485 0.003630
18.29477 15.58715 8.69673 0.006951 -0.001345 -0.018213
17.26839 14.99448 7.37695 0.001886 0.001813 -0.002011
19.77622 14.99954 4.70391 0.003861 -0.006279 0.004170
21.09714 15.99726 7.83891 -0.004121 0.003846 0.007617
19.80182 8.30358 5.38387 0.002895 0.002995 0.008770
20.63277 7.99500 7.65801 -0.007997 0.001135 -0.002742
16.25374 5.74018 6.26925 -0.012583 -0.001237 0.010099
17.26278 7.23425 4.58239 0.001698 0.003459 0.008628
16.23496 8.27496 8.79610 0.003175 -0.012480 -0.001533
16.84280 5.89990 8.87560 0.008382 0.006634 -0.002826
18.60607 8.64125 10.22675 -0.001408 0.003207 0.001069
19.22153 7.08847 10.20422 -0.016367 0.010590 -0.003906
19.29273 5.34374 4.54931 -0.018078 -0.005719 0.012435
18.84048 4.36432 5.83083 0.000661 -0.009478 0.003179
-----------------------------------------------------------------------------------
total drift: 0.000753 -0.021928 -0.008526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5142846309 eV
energy without entropy= -383.5642556467 energy(sigma->0) = -383.53094164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.334 1.959
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.912
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 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 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.233 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.962 2.240 0.014 3.215
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 0.152 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 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
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): 735.264
User time (sec): 658.558
System time (sec): 76.706
Elapsed time (sec): 736.755
Maximum memory used (kb): 1305268.
Average memory used (kb): N/A
Minor page faults: 397830
Major page faults: 0
Voluntary context switches: 13272