iterations/neb0_image07_iter27_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 03:49:42
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.549 0.583 0.490- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.363- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.604 0.577 0.435- 22 1.65 21 1.66 5 1.86 4 1.86
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.584 0.326- 54 0.98 12 1.66
22 0.623 0.501 0.457- 12 1.65 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.356- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.51
45 0.455 0.454 0.266- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.567 0.324- 27 1.02
51 0.472 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.622 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.548 0.574 0.562- 5 1.10
56 0.531 0.542 0.458- 5 1.10
57 0.532 0.631 0.474- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218459310 0.526287790 0.331447190
0.270438770 0.396064130 0.282738290
0.140240930 0.455045400 0.232743770
0.643407310 0.640434950 0.481160950
0.548887590 0.582820550 0.489648790
0.591810970 0.776619550 0.481070520
0.272359800 0.489258030 0.289603220
0.171787270 0.534780020 0.250522030
0.363620830 0.538633660 0.365465920
0.451406680 0.473349940 0.362934920
0.377919100 0.420862810 0.490681300
0.604340910 0.576671470 0.435390920
0.639554310 0.726619900 0.436101710
0.632653960 0.422745820 0.429587080
0.567664060 0.321556650 0.359119470
0.562527470 0.367486720 0.554239900
0.284947520 0.522115590 0.191660350
0.312114280 0.509852170 0.360606760
0.196249430 0.560808660 0.156299140
0.136395920 0.595800260 0.277637840
0.599088570 0.584449230 0.325629770
0.622546820 0.500865760 0.457440710
0.635051100 0.715378280 0.325756800
0.687056510 0.767942160 0.451809270
0.397750190 0.474857110 0.407164880
0.348922340 0.459107450 0.576071440
0.468765240 0.555845830 0.362497820
0.587240400 0.370979780 0.448085950
0.597958160 0.386337110 0.640834840
0.602600630 0.258770160 0.321613090
0.206855540 0.497671420 0.389926230
0.226348360 0.577110430 0.355604040
0.259469890 0.542487610 0.161014590
0.265267540 0.373025510 0.348546770
0.302156460 0.377028610 0.255964210
0.243668370 0.379035930 0.238003760
0.113724620 0.461258650 0.182707360
0.124699200 0.437356700 0.294952850
0.162628710 0.415199860 0.209177820
0.177704080 0.583751160 0.112971660
0.108000600 0.583351560 0.303646330
0.380104460 0.558385460 0.275679330
0.362814390 0.597349680 0.426916420
0.477015740 0.423347080 0.417813850
0.454648120 0.453703410 0.266486140
0.346620060 0.371889150 0.450058100
0.417737640 0.387110670 0.529355590
0.317375840 0.475694870 0.564620030
0.365040100 0.489672990 0.619737280
0.495910580 0.567041360 0.324228120
0.472154330 0.577120740 0.423859710
0.637797120 0.641002480 0.553859410
0.677336800 0.621571910 0.468955260
0.611875090 0.626030210 0.302016250
0.548180520 0.574265560 0.562076620
0.530615040 0.541666610 0.457778040
0.532146280 0.630935630 0.473814520
0.591071170 0.827031710 0.451631920
0.593850720 0.782222540 0.553993810
0.559703540 0.752577240 0.465889770
0.643063110 0.752755820 0.287803830
0.687340950 0.802768530 0.496599620
0.644077490 0.418103070 0.332966200
0.671844970 0.402775900 0.484611630
0.525974230 0.289721050 0.392224970
0.559528250 0.364577370 0.279842100
0.525486500 0.416988800 0.561408900
0.545366980 0.298117460 0.566089160
0.604275600 0.434998100 0.656333890
0.624942620 0.357135500 0.654529260
0.627284710 0.270031020 0.277620950
0.612205150 0.221086640 0.362927220
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)
0.21845931 0.52628779 0.33144719
0.27043877 0.39606413 0.28273829
0.14024093 0.45504540 0.23274377
0.64340731 0.64043495 0.48116095
0.54888759 0.58282055 0.48964879
0.59181097 0.77661955 0.48107052
0.27235980 0.48925803 0.28960322
0.17178727 0.53478002 0.25052203
0.36362083 0.53863366 0.36546592
0.45140668 0.47334994 0.36293492
0.37791910 0.42086281 0.49068130
0.60434091 0.57667147 0.43539092
0.63955431 0.72661990 0.43610171
0.63265396 0.42274582 0.42958708
0.56766406 0.32155665 0.35911947
0.56252747 0.36748672 0.55423990
0.28494752 0.52211559 0.19166035
0.31211428 0.50985217 0.36060676
0.19624943 0.56080866 0.15629914
0.13639592 0.59580026 0.27763784
0.59908857 0.58444923 0.32562977
0.62254682 0.50086576 0.45744071
0.63505110 0.71537828 0.32575680
0.68705651 0.76794216 0.45180927
0.39775019 0.47485711 0.40716488
0.34892234 0.45910745 0.57607144
0.46876524 0.55584583 0.36249782
0.58724040 0.37097978 0.44808595
0.59795816 0.38633711 0.64083484
0.60260063 0.25877016 0.32161309
0.20685554 0.49767142 0.38992623
0.22634836 0.57711043 0.35560404
0.25946989 0.54248761 0.16101459
0.26526754 0.37302551 0.34854677
0.30215646 0.37702861 0.25596421
0.24366837 0.37903593 0.23800376
0.11372462 0.46125865 0.18270736
0.12469920 0.43735670 0.29495285
0.16262871 0.41519986 0.20917782
0.17770408 0.58375116 0.11297166
0.10800060 0.58335156 0.30364633
0.38010446 0.55838546 0.27567933
0.36281439 0.59734968 0.42691642
0.47701574 0.42334708 0.41781385
0.45464812 0.45370341 0.26648614
0.34662006 0.37188915 0.45005810
0.41773764 0.38711067 0.52935559
0.31737584 0.47569487 0.56462003
0.36504010 0.48967299 0.61973728
0.49591058 0.56704136 0.32422812
0.47215433 0.57712074 0.42385971
0.63779712 0.64100248 0.55385941
0.67733680 0.62157191 0.46895526
0.61187509 0.62603021 0.30201625
0.54818052 0.57426556 0.56207662
0.53061504 0.54166661 0.45777804
0.53214628 0.63093563 0.47381452
0.59107117 0.82703171 0.45163192
0.59385072 0.78222254 0.55399381
0.55970354 0.75257724 0.46588977
0.64306311 0.75275582 0.28780383
0.68734095 0.80276853 0.49659962
0.64407749 0.41810307 0.33296620
0.67184497 0.40277590 0.48461163
0.52597423 0.28972105 0.39222497
0.55952825 0.36457737 0.27984210
0.52548650 0.41698880 0.56140890
0.54536698 0.29811746 0.56608916
0.60427560 0.43499810 0.65633389
0.62494262 0.35713550 0.65452926
0.62728471 0.27003102 0.27762095
0.61220515 0.22108664 0.36292722
position of ions in cartesian coordinates (Angst):
6.55377930 10.52575580 4.97170785
8.11316310 7.92128260 4.24107435
4.20722790 9.10090800 3.49115655
19.30221930 12.80869900 7.21741425
16.46662770 11.65641100 7.34473185
17.75432910 15.53239100 7.21605780
8.17079400 9.78516060 4.34404830
5.15361810 10.69560040 3.75783045
10.90862490 10.77267320 5.48198880
13.54220040 9.46699880 5.44402380
11.33757300 8.41725620 7.36021950
18.13022730 11.53342940 6.53086380
19.18662930 14.53239800 6.54152565
18.97961880 8.45491640 6.44380620
17.02992180 6.43113300 5.38679205
16.87582410 7.34973440 8.31359850
8.54842560 10.44231180 2.87490525
9.36342840 10.19704340 5.40910140
5.88748290 11.21617320 2.34448710
4.09187760 11.91600520 4.16456760
17.97265710 11.68898460 4.88444655
18.67640460 10.01731520 6.86161065
19.05153300 14.30756560 4.88635200
20.61169530 15.35884320 6.77713905
11.93250570 9.49714220 6.10747320
10.46767020 9.18214900 8.64107160
14.06295720 11.11691660 5.43746730
17.61721200 7.41959560 6.72128925
17.93874480 7.72674220 9.61252260
18.07801890 5.17540320 4.82419635
6.20566620 9.95342840 5.84889345
6.79045080 11.54220860 5.33406060
7.78409670 10.84975220 2.41521885
7.95802620 7.46051020 5.22820155
9.06469380 7.54057220 3.83946315
7.31005110 7.58071860 3.57005640
3.41173860 9.22517300 2.74061040
3.74097600 8.74713400 4.42429275
4.87886130 8.30399720 3.13766730
5.33112240 11.67502320 1.69457490
3.24001800 11.66703120 4.55469495
11.40313380 11.16770920 4.13518995
10.88443170 11.94699360 6.40374630
14.31047220 8.46694160 6.26720775
13.63944360 9.07406820 3.99729210
10.39860180 7.43778300 6.75087150
12.53212920 7.74221340 7.94033385
9.52127520 9.51389740 8.46930045
10.95120300 9.79345980 9.29605920
14.87731740 11.34082720 4.86342180
14.16462990 11.54241480 6.35789565
19.13391360 12.82004960 8.30789115
20.32010400 12.43143820 7.03432890
18.35625270 12.52060420 4.53024375
16.44541560 11.48531120 8.43114930
15.91845120 10.83333220 6.86667060
15.96438840 12.61871260 7.10721780
17.73213510 16.54063420 6.77447880
17.81552160 15.64445080 8.30990715
16.79110620 15.05154480 6.98834655
19.29189330 15.05511640 4.31705745
20.62022850 16.05537060 7.44899430
19.32232470 8.36206140 4.99449300
20.15534910 8.05551800 7.26917445
15.77922690 5.79442100 5.88337455
16.78584750 7.29154740 4.19763150
15.76459500 8.33977600 8.42113350
16.36100940 5.96234920 8.49133740
18.12826800 8.69996200 9.84500835
18.74827860 7.14271000 9.81793890
18.81854130 5.40062040 4.16431425
18.36615450 4.42173280 5.44390830
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2394
Maximum index for augmentation-charges 1423 (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) : 0.1450282E+04 (-0.4423142E+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 = 15074.10746037
-Hartree energ DENC = -20590.67556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27971611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01563855
eigenvalues EBANDS = -1103.26429640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.28162475 eV
energy without entropy = 1450.29726330 energy(sigma->0) = 1450.28683760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222791E+04 (-0.1146469E+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 = 15074.10746037
-Hartree energ DENC = -20590.67556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27971611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04822964
eigenvalues EBANDS = -2326.11953428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.49025505 eV
energy without entropy = 227.44202541 energy(sigma->0) = 227.47417850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5923655E+03 (-0.5888207E+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 = 15074.10746037
-Hartree energ DENC = -20590.67556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27971611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02694463
eigenvalues EBANDS = -2918.46372081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.87521648 eV
energy without entropy = -364.90216111 energy(sigma->0) = -364.88419803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6815274E+02 (-0.6790576E+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 = 15074.10746037
-Hartree energ DENC = -20590.67556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27971611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03878839
eigenvalues EBANDS = -2986.62830315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02795506 eV
energy without entropy = -433.06674345 energy(sigma->0) = -433.04088453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1499923E+01 (-0.1497142E+01)
number of electron 183.9999951 magnetization
augmentation part 8.2805760 magnetization
Broyden mixing:
rms(total) = 0.42624E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -20590.67556897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27971611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03922312
eigenvalues EBANDS = -2988.12866087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52787806 eV
energy without entropy = -434.56710117 energy(sigma->0) = -434.54095243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573718E+02 (-0.1484909E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3802126 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21018.58787273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50226982
PAW double counting = 10129.55179124 -9984.05984122
entropy T*S EENTRO = 0.03883225
eigenvalues EBANDS = -2534.58503935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79069403 eV
energy without entropy = -388.82952628 energy(sigma->0) = -388.80363811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3426074E+01 (-0.1297061E+01)
number of electron 183.9999955 magnetization
augmentation part 6.0950903 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21160.70427447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61896183
PAW double counting = 15026.89848318 -14882.12199083
entropy T*S EENTRO = 0.02158007
eigenvalues EBANDS = -2396.42654617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36462043 eV
energy without entropy = -385.38620050 energy(sigma->0) = -385.37181379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470159E+01 (-0.1856508E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1875866 magnetization
Broyden mixing:
rms(total) = 0.43178E+00 rms(broyden)= 0.43171E+00
rms(prec ) = 0.45191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.2486 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21235.27825817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62323874
PAW double counting = 17277.96617457 -17133.40590053
entropy T*S EENTRO = 0.05383113
eigenvalues EBANDS = -2324.20271273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89446103 eV
energy without entropy = -383.94829216 energy(sigma->0) = -383.91240474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5150146E+00 (-0.1719143E+00)
number of electron 183.9999954 magnetization
augmentation part 6.1649468 magnetization
Broyden mixing:
rms(total) = 0.11776E+00 rms(broyden)= 0.11758E+00
rms(prec ) = 0.13783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.3347 1.0707 1.0707 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21317.52161120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63092724
PAW double counting = 18915.09560037 -18770.82828773
entropy T*S EENTRO = 0.02914898
eigenvalues EBANDS = -2245.13439006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37944644 eV
energy without entropy = -383.40859542 energy(sigma->0) = -383.38916277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7573847E-01 (-0.1910991E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1536627 magnetization
Broyden mixing:
rms(total) = 0.94144E-01 rms(broyden)= 0.94076E-01
rms(prec ) = 0.11018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
2.3011 1.1420 0.9188 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21338.29775549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27319471
PAW double counting = 19051.07889510 -18906.80301102
entropy T*S EENTRO = 0.03387311
eigenvalues EBANDS = -2224.93807035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30370797 eV
energy without entropy = -383.33758108 energy(sigma->0) = -383.31499901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2546941E-01 (-0.1112760E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1487685 magnetization
Broyden mixing:
rms(total) = 0.79893E-01 rms(broyden)= 0.79785E-01
rms(prec ) = 0.96808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2377 1.3707 1.0990 1.0990 0.8962 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21347.37169216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40566328
PAW double counting = 19034.97757074 -18890.66264146
entropy T*S EENTRO = 0.04654201
eigenvalues EBANDS = -2216.02284693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27823856 eV
energy without entropy = -383.32478057 energy(sigma->0) = -383.29375256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2992894E-01 (-0.1034256E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1498607 magnetization
Broyden mixing:
rms(total) = 0.87364E-01 rms(broyden)= 0.87134E-01
rms(prec ) = 0.10062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.0168 2.0168 1.0649 1.0649 0.7820 0.7820 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21361.88500441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62734562
PAW double counting = 19018.11639385 -18873.74661852
entropy T*S EENTRO = 0.05245652
eigenvalues EBANDS = -2201.76204865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24830962 eV
energy without entropy = -383.30076614 energy(sigma->0) = -383.26579513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1304988E-01 (-0.1803832E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1498304 magnetization
Broyden mixing:
rms(total) = 0.52034E-01 rms(broyden)= 0.51747E-01
rms(prec ) = 0.66127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
2.2823 2.2823 1.0961 1.0961 0.7331 0.7331 0.6941 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21373.22012036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82570515
PAW double counting = 19014.14921813 -18869.75539181
entropy T*S EENTRO = 0.05559221
eigenvalues EBANDS = -2190.63942901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23525974 eV
energy without entropy = -383.29085195 energy(sigma->0) = -383.25379048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1162370E-01 (-0.1722605E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1453566 magnetization
Broyden mixing:
rms(total) = 0.50518E-01 rms(broyden)= 0.50369E-01
rms(prec ) = 0.59888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.4958 2.4958 1.1021 1.1021 0.8619 0.6970 0.6970 0.4000 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21386.39339910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04696573
PAW double counting = 19013.50646040 -18869.08809962
entropy T*S EENTRO = 0.04907653
eigenvalues EBANDS = -2177.69380594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22363604 eV
energy without entropy = -383.27271257 energy(sigma->0) = -383.23999489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2358037E-02 (-0.1875485E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1437761 magnetization
Broyden mixing:
rms(total) = 0.48172E-01 rms(broyden)= 0.48049E-01
rms(prec ) = 0.56308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.7263 2.7263 1.1421 1.1421 0.9907 0.8786 0.8786 0.3895 0.3627 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21394.20523874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15643099
PAW double counting = 19003.68981523 -18859.25381506
entropy T*S EENTRO = 0.05129562
eigenvalues EBANDS = -2170.00893201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22127801 eV
energy without entropy = -383.27257363 energy(sigma->0) = -383.23837655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9742117E-03 (-0.1306405E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1432685 magnetization
Broyden mixing:
rms(total) = 0.19704E-01 rms(broyden)= 0.19662E-01
rms(prec ) = 0.26045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
3.2950 2.5408 1.3090 1.3090 0.9063 0.9063 1.0340 0.8547 0.3861 0.3803
0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21405.41833982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28657814
PAW double counting = 18982.36919352 -18837.91655462
entropy T*S EENTRO = 0.05020601
eigenvalues EBANDS = -2158.94250140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22225222 eV
energy without entropy = -383.27245822 energy(sigma->0) = -383.23898755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1047266E-01 (-0.6530093E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1431549 magnetization
Broyden mixing:
rms(total) = 0.11014E-01 rms(broyden)= 0.10930E-01
rms(prec ) = 0.15368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
3.7819 2.5027 1.5245 1.5245 1.0381 1.0381 0.9151 0.9151 0.7763 0.3882
0.3816 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21415.84400137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37976803
PAW double counting = 18966.52037144 -18822.06203905
entropy T*S EENTRO = 0.05115122
eigenvalues EBANDS = -2148.62714111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23272488 eV
energy without entropy = -383.28387610 energy(sigma->0) = -383.24977528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1139230E-01 (-0.3026913E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1425702 magnetization
Broyden mixing:
rms(total) = 0.68350E-02 rms(broyden)= 0.68254E-02
rms(prec ) = 0.95295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
4.7073 2.3045 2.3045 1.2971 1.2971 1.0052 1.0052 0.8847 0.8847 0.7700
0.3873 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21423.34010966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42416946
PAW double counting = 18955.80245738 -18811.34121109
entropy T*S EENTRO = 0.05069927
eigenvalues EBANDS = -2141.18928850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24411718 eV
energy without entropy = -383.29481644 energy(sigma->0) = -383.26101693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8166705E-02 (-0.1253531E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1423207 magnetization
Broyden mixing:
rms(total) = 0.66227E-02 rms(broyden)= 0.66184E-02
rms(prec ) = 0.79870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
5.4048 2.5267 2.5267 1.1253 1.1253 1.1552 1.1552 1.0503 0.8513 0.8513
0.7399 0.3875 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21428.20200988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45187455
PAW double counting = 18955.55343520 -18811.09058096
entropy T*S EENTRO = 0.05064142
eigenvalues EBANDS = -2136.36481016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25228388 eV
energy without entropy = -383.30292530 energy(sigma->0) = -383.26916436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5937807E-02 (-0.4342513E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1425482 magnetization
Broyden mixing:
rms(total) = 0.54981E-02 rms(broyden)= 0.54909E-02
rms(prec ) = 0.63758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
5.9505 2.7997 2.5285 1.5196 1.5196 1.2134 1.0469 1.0469 0.8856 0.8856
0.8006 0.8006 0.3875 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21430.16155268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45040392
PAW double counting = 18956.35829686 -18811.89490680
entropy T*S EENTRO = 0.05104190
eigenvalues EBANDS = -2134.41067085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25822169 eV
energy without entropy = -383.30926359 energy(sigma->0) = -383.27523566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7311456E-02 (-0.4627346E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1425252 magnetization
Broyden mixing:
rms(total) = 0.32865E-02 rms(broyden)= 0.32829E-02
rms(prec ) = 0.38482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
6.7643 3.3803 2.3058 2.3058 1.2519 1.2519 1.0332 1.0332 0.8751 0.8751
0.8963 0.8323 0.8323 0.3875 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21431.44555961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44266764
PAW double counting = 18964.19907554 -18819.73495369
entropy T*S EENTRO = 0.05109280
eigenvalues EBANDS = -2133.12702178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26553315 eV
energy without entropy = -383.31662595 energy(sigma->0) = -383.28256408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3632877E-02 (-0.2943174E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1422986 magnetization
Broyden mixing:
rms(total) = 0.33755E-02 rms(broyden)= 0.33630E-02
rms(prec ) = 0.37421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
7.1501 3.4505 2.3511 2.3511 1.2716 1.2716 1.1899 1.1899 0.9106 0.9106
0.9414 0.8667 0.8667 0.7644 0.3875 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.02735277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43591679
PAW double counting = 18966.45481730 -18821.99001256
entropy T*S EENTRO = 0.05094300
eigenvalues EBANDS = -2132.54264373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26916602 eV
energy without entropy = -383.32010902 energy(sigma->0) = -383.28614702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1471127E-02 (-0.1132501E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1423788 magnetization
Broyden mixing:
rms(total) = 0.17417E-02 rms(broyden)= 0.17364E-02
rms(prec ) = 0.19993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
7.3759 3.5775 2.2563 2.2563 1.3823 1.3823 1.1019 1.1019 0.9486 0.9486
0.8666 0.8666 0.9766 0.8468 0.8468 0.3822 0.3822 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.18533135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43334168
PAW double counting = 18965.28277936 -18820.81798084
entropy T*S EENTRO = 0.05107023
eigenvalues EBANDS = -2132.38368219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27063715 eV
energy without entropy = -383.32170738 energy(sigma->0) = -383.28766056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7125855E-03 (-0.3009816E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1422860 magnetization
Broyden mixing:
rms(total) = 0.15693E-02 rms(broyden)= 0.15678E-02
rms(prec ) = 0.17645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
7.6486 3.9042 2.3510 2.3510 1.9217 1.2815 1.2815 1.1904 0.8858 0.8858
1.0016 1.0016 1.0422 0.9300 0.9300 0.7407 0.3822 0.3822 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.30036663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43345452
PAW double counting = 18965.44102485 -18820.97664945
entropy T*S EENTRO = 0.05098713
eigenvalues EBANDS = -2132.26896610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27134974 eV
energy without entropy = -383.32233686 energy(sigma->0) = -383.28834545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1113560E-02 (-0.5947495E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1422449 magnetization
Broyden mixing:
rms(total) = 0.10483E-02 rms(broyden)= 0.10471E-02
rms(prec ) = 0.11891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
8.0382 4.5346 2.5760 2.5760 2.1157 1.1981 1.1981 1.3287 1.0624 1.0624
0.9719 0.9719 0.8943 0.8943 0.8577 0.8577 0.7462 0.3822 0.3822 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.40821891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43275039
PAW double counting = 18965.98745153 -18821.52333257
entropy T*S EENTRO = 0.05093609
eigenvalues EBANDS = -2132.16121578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27246330 eV
energy without entropy = -383.32339939 energy(sigma->0) = -383.28944199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4215501E-03 (-0.2665571E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1422758 magnetization
Broyden mixing:
rms(total) = 0.87003E-03 rms(broyden)= 0.86427E-03
rms(prec ) = 0.97917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
8.1331 4.6641 2.6344 2.6344 1.9521 1.1774 1.1774 1.3924 1.0651 1.0651
0.8888 0.8888 1.0738 1.0738 0.8763 0.8763 0.8115 0.8115 0.3822 0.3822
0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.44207429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43165114
PAW double counting = 18965.66570993 -18821.20164214
entropy T*S EENTRO = 0.05100009
eigenvalues EBANDS = -2132.12669553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27288485 eV
energy without entropy = -383.32388493 energy(sigma->0) = -383.28988488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9645905E-04 (-0.5855153E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1422549 magnetization
Broyden mixing:
rms(total) = 0.60970E-03 rms(broyden)= 0.60960E-03
rms(prec ) = 0.68594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.1883 5.0099 2.5826 2.5826 1.7993 1.7993 1.2465 1.2465 1.1482 1.1482
0.9804 0.9804 0.8947 0.8947 1.0332 0.9364 0.9364 0.8980 0.7685 0.3822
0.3822 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.45348681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43149279
PAW double counting = 18965.46252711 -18820.99840530
entropy T*S EENTRO = 0.05098042
eigenvalues EBANDS = -2132.11525548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27298131 eV
energy without entropy = -383.32396173 energy(sigma->0) = -383.28997478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1234967E-03 (-0.3266114E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1422574 magnetization
Broyden mixing:
rms(total) = 0.46005E-03 rms(broyden)= 0.45987E-03
rms(prec ) = 0.51708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
8.4719 5.3114 2.7218 2.6301 2.4024 2.4024 1.1884 1.1884 1.2402 1.2402
0.8903 0.8903 1.1009 1.0390 1.0390 0.9446 0.9446 0.8474 0.8474 0.7710
0.3822 0.3822 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.45512171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43104676
PAW double counting = 18965.52091463 -18821.05677524
entropy T*S EENTRO = 0.05096722
eigenvalues EBANDS = -2132.11330243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27310480 eV
energy without entropy = -383.32407202 energy(sigma->0) = -383.29009388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1370944E-03 (-0.6677640E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1422606 magnetization
Broyden mixing:
rms(total) = 0.43607E-03 rms(broyden)= 0.43357E-03
rms(prec ) = 0.48857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
8.6096 5.7818 3.1613 2.3802 2.3802 1.7805 1.1992 1.1992 1.3673 1.3673
1.4514 0.9712 0.9712 0.8952 0.8952 0.3822 0.3822 0.3875 0.9966 0.9966
0.8407 0.8407 0.8060 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.47410329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43093344
PAW double counting = 18965.26604938 -18820.80182636
entropy T*S EENTRO = 0.05094476
eigenvalues EBANDS = -2132.09440578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27324190 eV
energy without entropy = -383.32418666 energy(sigma->0) = -383.29022348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2129235E-04 (-0.1906256E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1422687 magnetization
Broyden mixing:
rms(total) = 0.24468E-03 rms(broyden)= 0.24450E-03
rms(prec ) = 0.27456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
8.6205 5.8970 3.3494 2.4457 2.2396 1.8776 1.8776 1.2029 1.2029 1.3570
1.3570 0.3822 0.3822 0.3875 1.0227 1.0227 0.8897 0.8897 0.9902 0.9902
0.8850 0.8850 0.8047 0.8047 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.48053873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43103779
PAW double counting = 18965.24714959 -18820.78297269
entropy T*S EENTRO = 0.05096152
eigenvalues EBANDS = -2132.08806664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27326319 eV
energy without entropy = -383.32422471 energy(sigma->0) = -383.29025036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2069255E-04 (-0.1050433E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1422661 magnetization
Broyden mixing:
rms(total) = 0.12034E-03 rms(broyden)= 0.11940E-03
rms(prec ) = 0.13420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
8.7220 6.2398 3.6396 2.4206 2.4206 1.9256 1.9256 1.2023 1.2023 1.3974
1.3974 1.2520 0.3822 0.3822 0.3875 1.0124 1.0124 0.8914 0.8914 0.9447
0.9447 0.9639 0.9639 0.7994 0.7994 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.48707905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43121824
PAW double counting = 18965.26721717 -18820.80306667
entropy T*S EENTRO = 0.05097550
eigenvalues EBANDS = -2132.08171504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27328388 eV
energy without entropy = -383.32425939 energy(sigma->0) = -383.29027572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1854559E-04 (-0.6742273E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1422642 magnetization
Broyden mixing:
rms(total) = 0.11680E-03 rms(broyden)= 0.11643E-03
rms(prec ) = 0.12988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
8.7646 6.3281 3.8148 2.5068 2.5068 1.9901 1.6691 1.6691 1.2265 1.2265
1.2742 1.2742 0.3822 0.3822 0.3875 0.8910 0.8910 1.0445 1.0445 1.0075
1.0075 0.9318 0.9318 0.9090 0.7763 0.7735 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.49282442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43125638
PAW double counting = 18965.28926625 -18820.82512988
entropy T*S EENTRO = 0.05097474
eigenvalues EBANDS = -2132.07601146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27330243 eV
energy without entropy = -383.32427717 energy(sigma->0) = -383.29029401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4882684E-05 (-0.3042068E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1422642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15074.10746037
-Hartree energ DENC = -21432.49274423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43117556
PAW double counting = 18965.25207412 -18820.78792029
entropy T*S EENTRO = 0.05096690
eigenvalues EBANDS = -2132.07602533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27330731 eV
energy without entropy = -383.32427421 energy(sigma->0) = -383.29029628
--------------------------------------------------------------------------------------------------------
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 -57.5543 2 -57.3984 3 -57.9472 4 -57.6529 5 -57.5317
6 -58.0563 7 -93.0283 8 -93.4958 9 -93.0037 10 -92.7510
11 -92.7627 12 -93.1570 13 -93.6018 14 -93.1301 15 -92.8275
16 -92.7668 17 -79.3387 18 -79.6688 19 -80.4092 20 -80.2211
21 -79.5819 22 -79.8110 23 -80.5292 24 -80.3117 25 -71.9473
26 -72.2221 27 -72.1724 28 -71.9315 29 -72.1550 30 -72.3111
31 -41.6757 32 -41.5801 33 -43.3828 34 -41.1950 35 -41.1503
36 -41.2572 37 -41.7461 38 -41.7804 39 -41.7141 40 -44.7257
41 -44.6612 42 -39.6896 43 -39.7169 44 -39.7080 45 -39.6746
46 -39.7274 47 -39.8052 48 -42.9146 49 -42.9291 50 -42.8121
51 -42.8949 52 -41.8221 53 -41.7416 54 -43.5885 55 -41.4143
56 -41.4039 57 -41.4441 58 -41.8499 59 -41.8745 60 -41.8181
61 -44.8530 62 -44.7708 63 -39.9431 64 -39.8246 65 -39.8546
66 -39.8492 67 -39.7082 68 -39.7935 69 -42.8944 70 -42.8905
71 -43.0239 72 -43.0401
E-fermi : -5.1749 XC(G=0): -1.0224 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0963 2.00000
2 -24.9809 2.00000
3 -24.5499 2.00000
4 -24.4242 2.00000
5 -24.1865 2.00000
6 -24.0332 2.00000
7 -23.6685 2.00000
8 -23.4992 2.00000
9 -20.5503 2.00000
10 -20.5017 2.00000
11 -20.3270 2.00000
12 -20.3131 2.00000
13 -19.5381 2.00000
14 -19.4971 2.00000
15 -17.3509 2.00000
16 -17.2049 2.00000
17 -16.8655 2.00000
18 -16.6752 2.00000
19 -16.4340 2.00000
20 -16.2509 2.00000
21 -13.7328 2.00000
22 -13.5657 2.00000
23 -13.3921 2.00000
24 -13.1912 2.00000
25 -12.7803 2.00000
26 -12.7558 2.00000
27 -12.5883 2.00000
28 -12.4836 2.00000
29 -12.2780 2.00000
30 -12.0705 2.00000
31 -11.7219 2.00000
32 -11.5646 2.00000
33 -11.4300 2.00000
34 -11.3383 2.00000
35 -11.3059 2.00000
36 -11.2535 2.00000
37 -10.5675 2.00000
38 -10.5047 2.00000
39 -10.3030 2.00000
40 -10.1559 2.00000
41 -10.0544 2.00000
42 -9.9046 2.00000
43 -9.8906 2.00000
44 -9.7620 2.00000
45 -9.6711 2.00000
46 -9.6587 2.00000
47 -9.5537 2.00000
48 -9.5258 2.00000
49 -9.4378 2.00000
50 -9.4001 2.00000
51 -9.3090 2.00000
52 -9.2229 2.00000
53 -9.1385 2.00000
54 -9.0593 2.00000
55 -9.0536 2.00000
56 -8.8892 2.00000
57 -8.8473 2.00000
58 -8.6712 2.00000
59 -8.6312 2.00000
60 -8.6118 2.00000
61 -8.4951 2.00000
62 -8.4063 2.00000
63 -8.1994 2.00000
64 -8.1629 2.00000
65 -8.1531 2.00000
66 -8.0384 2.00000
67 -7.9101 2.00000
68 -7.8883 2.00000
69 -7.8568 2.00000
70 -7.7664 2.00000
71 -7.5366 2.00000
72 -7.4631 2.00000
73 -7.4480 2.00000
74 -7.3318 2.00000
75 -7.2043 2.00000
76 -7.1336 2.00000
77 -7.0554 2.00000
78 -7.0038 2.00000
79 -6.8910 2.00000
80 -6.8196 2.00000
81 -6.8120 2.00000
82 -6.6946 2.00000
83 -6.6899 2.00000
84 -6.5205 2.00000
85 -6.1058 2.00000
86 -6.0479 2.00000
87 -5.9027 2.00000
88 -5.8457 2.00002
89 -5.4035 2.06859
90 -5.3765 2.05182
91 -5.3403 1.99307
92 -5.3060 1.88649
93 -0.8364 -0.00000
94 -0.7481 -0.00000
95 -0.3913 -0.00000
96 -0.2854 -0.00000
97 -0.1917 -0.00000
98 -0.1083 -0.00000
99 -0.0316 -0.00000
100 0.0143 -0.00000
101 0.1640 0.00000
102 0.2549 0.00000
103 0.2707 0.00000
104 0.3450 0.00000
105 0.3886 0.00000
106 0.4131 0.00000
107 0.5209 0.00000
108 0.5588 0.00000
109 0.5771 0.00000
110 0.6233 0.00000
111 0.6653 0.00000
112 0.6778 0.00000
113 0.6971 0.00000
114 0.7172 0.00000
115 0.7622 0.00000
116 0.7951 0.00000
117 0.8131 0.00000
118 0.8287 0.00000
119 0.8513 0.00000
120 0.8775 0.00000
121 0.9124 0.00000
122 0.9294 0.00000
123 0.9674 0.00000
124 1.0627 0.00000
125 1.0775 0.00000
126 1.0857 0.00000
127 1.1096 0.00000
128 1.1498 0.00000
129 1.1680 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.100 0.201 -0.036 0.015 0.031 -0.006
-3.073 1.330 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4849.55807 4478.00988 5746.52671 692.61107 -472.02595 1253.26415
Hartree 6811.15033 6608.88743 8012.46442 599.84447 -402.22924 1211.43849
E(xc) -723.91047 -724.32889 -724.10120 0.21567 -0.29368 -0.04003
Local -13650.11617-13076.74867-15728.51391 -1286.70860 853.47195 -2468.30576
n-local -65.31429 -61.93143 -64.06523 -0.33189 -0.05849 -1.88259
augment 10.85834 10.14341 10.02924 -0.33803 1.41473 0.00349
Kinetic 2747.23510 2742.24039 2723.46738 -3.74473 19.94186 6.98726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7763573 -10.9651412 -11.4298378 1.5479580 0.2211902 1.4650219
in kB -1.3843448 -1.9520112 -2.0347363 0.2755670 0.0393762 0.2608028
external PRESSURE = -1.7903641 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 -.126E-03 -.189E-04 0.459E-04
0.619E+02 0.184E+03 0.280E+02 -.616E+02 -.181E+03 -.277E+02 -.317E+00 -.304E+01 -.277E+00 -.506E-04 -.138E-03 -.701E-04
0.157E+03 0.112E+03 0.251E+02 -.156E+03 -.109E+03 -.248E+02 -.166E+01 -.259E+01 -.242E+00 -.574E-04 0.637E-05 -.506E-06
-.142E+03 -.331E+02 -.103E+03 0.140E+03 0.336E+02 0.101E+03 0.233E+01 -.547E+00 0.257E+01 0.230E-04 -.897E-04 0.190E-04
0.574E+02 -.730E+02 -.112E+03 -.545E+02 0.729E+02 0.111E+03 -.299E+01 0.167E+00 0.676E+00 0.209E-03 -.673E-04 0.134E-03
0.507E+02 -.153E+03 -.629E+02 -.486E+02 0.152E+03 0.617E+02 -.213E+01 0.166E+01 0.120E+01 0.543E-04 -.659E-04 0.987E-04
0.893E+02 0.556E+02 -.146E+00 -.914E+02 -.573E+02 -.133E+01 0.206E+01 0.175E+01 0.146E+01 -.883E-04 -.537E-04 -.801E-04
0.121E+03 0.231E+02 -.213E+02 -.121E+03 -.259E+02 0.230E+02 0.104E+00 0.285E+01 -.168E+01 -.649E-04 -.257E-04 0.292E-04
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-.388E+02 0.103E+03 0.782E+02 0.401E+02 -.103E+03 -.789E+02 -.146E+01 -.924E-01 0.522E+00 0.414E-03 -.267E-03 -.124E-03
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0.460E+02 0.106E+03 0.913E+02 -.479E+02 -.107E+03 -.929E+02 0.198E+01 0.491E+00 0.178E+01 0.416E-03 -.147E-03 0.160E-03
0.654E+02 0.117E+03 -.105E+03 -.668E+02 -.118E+03 0.107E+03 0.141E+01 0.120E+00 -.191E+01 0.389E-03 -.698E-04 -.157E-03
-.781E+02 -.639E+02 0.264E+03 0.114E+03 0.609E+02 -.274E+03 -.360E+02 0.293E+01 0.105E+02 0.177E-04 -.544E-04 -.229E-03
0.863E+02 -.570E+02 -.105E+03 -.932E+02 0.543E+02 0.123E+03 0.682E+01 0.275E+01 -.178E+02 -.277E-03 0.221E-04 -.136E-03
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0.239E+03 -.228E+03 -.522E+02 -.224E+03 0.261E+03 0.437E+02 -.158E+02 -.332E+02 0.849E+01 -.118E-03 -.789E-04 0.141E-03
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0.103E+03 0.417E+02 -.207E+03 -.102E+03 -.570E+02 0.210E+03 -.103E+01 0.152E+02 -.338E+01 -.319E-04 0.467E-04 0.186E-03
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-.773E+02 0.823E+02 -.215E+03 0.644E+02 -.875E+02 0.220E+03 0.130E+02 0.522E+01 -.542E+01 0.559E-04 -.114E-03 -.253E-03
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0.450E+02 0.278E+02 -.719E+02 -.467E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.379E-04 -.240E-05 0.289E-04
0.102E+02 -.738E+02 -.428E+02 -.910E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.301E-04 0.523E-05 0.219E-04
0.464E+02 -.467E+02 0.776E+02 -.525E+02 0.501E+02 -.815E+02 0.612E+01 -.339E+01 0.393E+01 0.138E-04 -.126E-04 -.270E-04
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0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 -.100E-05 -.302E-04 -.167E-04
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.506E+02 0.389E+01 -.554E+00 0.367E+01 -.277E-04 0.181E-05 -.223E-04
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.285E-04 -.205E-05 0.358E-04
0.386E+01 0.677E+02 0.277E+02 -.607E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.174E+01 0.253E-05 -.204E-04 -.177E-04
0.652E+02 -.599E+02 0.934E+02 -.698E+02 0.638E+02 -.990E+02 0.457E+01 -.397E+01 0.566E+01 -.158E-04 -.478E-05 -.373E-04
0.114E+03 0.457E+00 -.449E+02 -.121E+03 -.234E+01 0.483E+02 0.735E+01 0.188E+01 -.335E+01 -.383E-04 -.129E-04 0.379E-04
-.899E+01 -.345E+02 0.498E+02 0.100E+02 0.354E+02 -.527E+02 -.106E+01 -.870E+00 0.287E+01 0.485E-05 0.381E-04 -.715E-04
0.106E+02 -.630E+02 -.280E+02 -.106E+02 0.654E+02 0.299E+02 0.433E-01 -.243E+01 -.190E+01 -.114E-04 0.752E-04 0.218E-04
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0.279E+02 0.604E+02 -.205E+01 -.299E+02 -.626E+02 0.796E+00 0.195E+01 0.205E+01 0.128E+01 -.117E-04 -.935E-04 -.275E-04
-.144E+02 0.442E+02 -.332E+02 0.169E+02 -.457E+02 0.344E+02 -.250E+01 0.143E+01 -.122E+01 0.813E-04 -.749E-04 0.234E-04
0.873E+02 -.193E+02 -.263E+02 -.940E+02 0.215E+02 0.252E+02 0.673E+01 -.226E+01 0.118E+01 -.123E-03 0.390E-04 0.222E-04
-.176E+02 -.434E+02 -.793E+02 0.210E+02 0.476E+02 0.840E+02 -.340E+01 -.422E+01 -.469E+01 0.554E-04 0.760E-04 0.109E-03
-.423E+02 -.332E+02 0.658E+02 0.478E+02 0.349E+02 -.699E+02 -.561E+01 -.162E+01 0.410E+01 0.143E-03 0.321E-04 -.848E-04
0.974E+01 -.557E+02 -.610E+02 -.914E+01 0.589E+02 0.673E+02 -.623E+00 -.306E+01 -.646E+01 0.738E-04 0.661E-04 0.104E-03
-.212E+02 -.110E+02 -.862E+02 0.206E+02 0.110E+02 0.914E+02 0.783E+00 -.152E-01 -.521E+01 0.294E-06 -.157E-04 0.305E-04
-.960E+02 0.159E+02 -.748E+01 0.101E+03 -.177E+02 0.668E+01 -.493E+01 0.187E+01 0.855E+00 -.997E-06 -.316E-04 -.468E-05
-.385E+02 -.623E+02 0.775E+02 0.416E+02 0.690E+02 -.806E+02 -.306E+01 -.671E+01 0.308E+01 0.105E-04 -.547E-04 -.254E-04
0.111E+02 -.746E+01 -.848E+02 -.111E+02 0.666E+01 0.900E+02 0.170E+00 0.875E+00 -.531E+01 0.375E-04 -.218E-04 0.477E-04
0.307E+02 0.274E+02 0.440E+00 -.336E+02 -.315E+02 -.262E+01 0.270E+01 0.412E+01 0.237E+01 0.897E-04 -.362E-04 0.417E-04
0.390E+02 -.676E+02 -.984E+01 -.412E+02 0.718E+02 0.887E+01 0.234E+01 -.450E+01 0.110E+01 0.395E-04 0.730E-05 0.337E-04
0.105E+02 -.827E+02 0.141E+02 -.107E+02 0.876E+02 -.162E+02 0.168E+00 -.493E+01 0.214E+01 0.693E-05 -.801E-05 0.153E-04
0.343E+01 -.365E+02 -.736E+02 -.320E+01 0.370E+02 0.790E+02 -.226E+00 -.566E+00 -.533E+01 0.112E-04 -.964E-05 0.628E-04
0.613E+02 -.165E+02 -.181E+00 -.661E+02 0.141E+02 -.928E+00 0.475E+01 0.231E+01 0.111E+01 0.892E-06 -.158E-04 0.165E-04
-.364E+02 -.894E+02 0.873E+02 0.385E+02 0.957E+02 -.924E+02 -.205E+01 -.628E+01 0.505E+01 0.108E-04 -.196E-04 -.465E-04
-.381E+02 -.906E+02 -.715E+02 0.384E+02 0.967E+02 0.772E+02 -.323E+00 -.605E+01 -.574E+01 -.496E-05 -.545E-05 0.412E-04
-.484E+02 0.153E+02 0.521E+02 0.492E+02 -.155E+02 -.551E+02 -.725E+00 0.137E+00 0.300E+01 -.112E-04 -.654E-04 0.312E-04
-.732E+02 0.260E+02 -.192E+02 0.756E+02 -.269E+02 0.209E+02 -.243E+01 0.816E+00 -.172E+01 -.534E-04 -.496E-04 -.102E-04
0.357E+02 0.466E+02 0.873E+00 -.384E+02 -.480E+02 0.130E+00 0.264E+01 0.134E+01 -.100E+01 0.115E-03 -.516E-05 -.392E-06
0.499E+01 0.280E+01 0.542E+02 -.554E+01 -.984E+00 -.567E+02 0.541E+00 -.180E+01 0.249E+01 0.804E-04 -.710E-04 0.598E-04
0.325E+02 -.908E+00 -.311E+02 -.348E+02 0.292E+01 0.313E+02 0.232E+01 -.202E+01 -.223E+00 0.121E-03 -.601E-04 0.559E-05
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.398E+00 0.881E-04 0.396E-04 -.545E-04
-.299E+02 -.573E+02 -.567E+02 0.311E+02 0.640E+02 0.584E+02 -.126E+01 -.683E+01 -.171E+01 -.599E-05 -.110E-03 -.595E-04
-.771E+02 0.578E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.561E+01 0.412E+01 -.152E+01 -.708E-04 0.475E-04 -.852E-04
-.715E+02 0.120E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.156E+01 0.475E+01 -.111E-03 0.292E-05 0.139E-03
-.362E+02 0.839E+02 -.328E+02 0.382E+02 -.892E+02 0.371E+02 -.196E+01 0.538E+01 -.432E+01 -.454E-04 0.172E-03 -.660E-04
-----------------------------------------------------------------------------------------------
0.351E+02 -.560E+02 -.325E+02 -.441E-12 0.711E-13 -.362E-12 -.351E+02 0.560E+02 0.325E+02 0.227E-02 -.376E-02 -.380E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55378 10.52576 4.97171 -0.012493 0.001201 -0.009360
8.11316 7.92128 4.24107 0.001846 -0.005116 0.006016
4.20723 9.10091 3.49116 0.006194 0.009592 0.001405
19.30222 12.80870 7.21741 0.025312 -0.080036 0.018313
16.46663 11.65641 7.34473 -0.090453 0.130889 -0.096696
17.75433 15.53239 7.21606 0.002995 -0.008705 -0.002825
8.17079 9.78516 4.34405 -0.043732 -0.000665 -0.015004
5.15362 10.69560 3.75783 -0.014693 -0.001085 0.000206
10.90862 10.77267 5.48199 0.009541 -0.045286 0.000525
13.54220 9.46700 5.44402 -0.091624 -0.110498 -0.179258
11.33757 8.41726 7.36022 0.025085 0.093529 -0.030822
18.13023 11.53343 6.53086 -0.082015 -0.059863 -0.027121
19.18663 14.53240 6.54153 0.051091 -0.033786 -0.001699
18.97962 8.45492 6.44381 0.032618 0.095920 0.107409
17.02992 6.43113 5.38679 0.072251 0.033000 0.093486
16.87582 7.34973 8.31360 0.029696 0.040852 0.085736
8.54843 10.44231 2.87491 -0.016941 -0.001719 -0.025255
9.36343 10.19704 5.40910 -0.017921 0.037311 0.030746
5.88748 11.21617 2.34449 -0.020754 0.021956 -0.021199
4.09188 11.91601 4.16457 -0.025604 -0.010920 0.014084
17.97266 11.68898 4.88445 0.010949 0.041481 0.118988
18.67640 10.01732 6.86161 0.116564 -0.003828 0.001065
19.05153 14.30757 4.88635 0.007351 0.018519 0.014206
20.61170 15.35884 6.77714 0.039387 0.064392 -0.053348
11.93251 9.49714 6.10747 0.008726 -0.001925 -0.068330
10.46767 9.18215 8.64107 0.041810 -0.041415 -0.041524
14.06296 11.11692 5.43747 -0.032479 -0.161108 0.006752
17.61721 7.41960 6.72129 -0.030371 -0.085595 -0.179387
17.93874 7.72674 9.61252 0.088471 -0.002548 0.055688
18.07802 5.17540 4.82420 -0.036721 0.039314 0.012530
6.20567 9.95343 5.84889 0.000687 0.002547 -0.001518
6.79045 11.54221 5.33406 0.003081 -0.002969 -0.004014
7.78410 10.84975 2.41522 0.011952 -0.008809 0.002751
7.95803 7.46051 5.22820 -0.003113 0.000733 -0.000286
9.06469 7.54057 3.83946 -0.001117 -0.001235 0.000991
7.31005 7.58072 3.57006 -0.004224 -0.006591 -0.002426
3.41174 9.22517 2.74061 -0.002827 0.000680 -0.004165
3.74098 8.74713 4.42429 -0.001619 0.002544 0.000290
4.87886 8.30400 3.13767 -0.002202 -0.001818 -0.001153
5.33112 11.67502 1.69457 0.011800 -0.011983 0.022667
3.24002 11.66703 4.55469 0.019641 -0.002178 -0.005904
11.40313 11.16771 4.13519 -0.053056 -0.008092 -0.003978
10.88443 11.94699 6.40375 0.001575 -0.013601 -0.010281
14.31047 8.46694 6.26721 -0.008983 0.133914 -0.090956
13.63944 9.07407 3.99729 -0.096525 -0.083811 0.131843
10.39860 7.43778 6.75087 -0.049818 -0.063590 0.024905
12.53213 7.74221 7.94033 -0.014854 -0.009225 0.009946
9.52128 9.51390 8.46930 -0.007076 0.012176 0.015068
10.95120 9.79346 9.29606 -0.022135 -0.008070 -0.013621
14.87732 11.34083 4.86342 -0.035791 0.101943 -0.023418
14.16463 11.54241 6.35790 -0.026022 0.131340 -0.108956
19.13391 12.82005 8.30789 0.135182 0.044453 0.010792
20.32010 12.43144 7.03433 0.150337 0.100210 0.058822
18.35625 12.52060 4.53024 -0.056942 -0.036965 0.041212
16.44542 11.48531 8.43115 0.146640 0.074505 -0.043908
15.91845 10.83333 6.86667 -0.205728 0.052266 0.188720
15.96439 12.61871 7.10722 0.109246 -0.323375 0.125013
17.73214 16.54063 6.77448 0.000470 0.005501 -0.002503
17.81552 15.64445 8.30991 0.007848 -0.001123 0.001388
16.79111 15.05154 6.98835 0.008485 -0.006236 -0.003416
19.29189 15.05512 4.31706 -0.000048 0.015369 -0.033371
20.62023 16.05537 7.44899 0.015519 0.066155 0.037605
19.32232 8.36206 4.99449 0.008262 -0.028802 -0.048053
20.15535 8.05552 7.26917 0.011390 -0.038220 -0.015080
15.77923 5.79442 5.88337 -0.024791 -0.016543 0.002690
16.78585 7.29155 4.19763 -0.005358 0.017021 -0.025899
15.76459 8.33978 8.42113 0.001117 -0.009428 0.002529
16.36101 5.96235 8.49134 -0.004276 -0.024526 -0.004399
18.12827 8.69996 9.84501 -0.007389 -0.082025 -0.016245
18.74828 7.14271 9.81794 -0.068442 0.068090 -0.017821
18.81854 5.40062 4.16431 0.007879 -0.000368 -0.013442
18.36615 4.42173 5.44391 -0.002863 -0.013717 0.002255
-----------------------------------------------------------------------------------
total drift: -0.027973 -0.026213 -0.015191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2733073107 eV
energy without entropy= -383.3242742149 energy(sigma->0) = -383.29029628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.502 0.013 2.188
5 0.673 1.509 0.017 2.200
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.904
10 0.680 0.984 0.236 1.900
11 0.679 0.981 0.234 1.895
12 0.667 0.969 0.340 1.977
13 0.672 0.962 0.320 1.954
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.892
16 0.680 0.981 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.979 0.004 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.194 0.006 3.174
26 0.963 2.233 0.014 3.211
27 0.973 2.223 0.015 3.211
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.214
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 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 33.11 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 730.464
User time (sec): 657.619
System time (sec): 72.844
Elapsed time (sec): 731.835
Maximum memory used (kb): 1304812.
Average memory used (kb): N/A
Minor page faults: 378000
Major page faults: 0
Voluntary context switches: 13011