./iterations/neb0_image02_iter43_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:53:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.558- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.351 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.613 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.319- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.721- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.01 71 1.01 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.345 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.491 0.392- 3 1.10
38 0.443 0.457 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.427 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.505- 5 1.10
56 0.572 0.511 0.522- 5 1.10
57 0.599 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.438 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.01
72 0.544 0.241 0.192- 30 1.01
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)
0.360105700 0.551367270 0.413660320
0.355610360 0.439536620 0.559054260
0.452868380 0.481764450 0.394899310
0.630724990 0.641140260 0.349312830
0.598551550 0.546815830 0.501595390
0.643318980 0.746689540 0.502963850
0.336713990 0.524787510 0.524309700
0.421711400 0.562094050 0.409515190
0.231399250 0.527652960 0.558463040
0.189359610 0.441262980 0.700238060
0.212156610 0.381954420 0.517650900
0.587576650 0.578719470 0.386640130
0.625085230 0.729657250 0.385827880
0.582039590 0.453868520 0.246483590
0.550957220 0.319420350 0.313052470
0.649147970 0.350594300 0.314965820
0.349901230 0.581595170 0.600279370
0.281738460 0.523070750 0.517055000
0.434679900 0.596995490 0.508436350
0.434880050 0.613467460 0.326482660
0.537428310 0.614778270 0.381038010
0.588177570 0.514258620 0.319441250
0.570230130 0.744470160 0.374461280
0.652793340 0.779078980 0.315930910
0.211756170 0.449653660 0.592753010
0.206123300 0.403223990 0.407264820
0.138900760 0.480190180 0.720504930
0.594630040 0.375807630 0.289634250
0.690132260 0.396827140 0.263826040
0.527073420 0.276289620 0.225973690
0.350117860 0.515608800 0.361353480
0.344512560 0.599737270 0.396616590
0.379789500 0.599861140 0.590805920
0.346899560 0.401019550 0.509663610
0.339847080 0.425728020 0.622703910
0.391928230 0.438304650 0.569095620
0.488946950 0.491290300 0.391905820
0.443303100 0.457475720 0.331892510
0.446612030 0.446266880 0.449430980
0.465436330 0.611527800 0.514490760
0.466897440 0.615670900 0.315344530
0.229759570 0.571970050 0.638691240
0.202477100 0.555818720 0.486830750
0.182692930 0.368150670 0.714503370
0.220885470 0.470490720 0.766327490
0.255414880 0.345261730 0.523451170
0.174513460 0.337416780 0.544312950
0.233154020 0.417822360 0.371279630
0.178153450 0.426653500 0.385059130
0.138095110 0.529832240 0.735374860
0.110860030 0.466407960 0.686986110
0.664122490 0.622798060 0.368060770
0.629948370 0.641974820 0.275668480
0.539955200 0.663834110 0.376566970
0.630663640 0.520261930 0.504514610
0.572445090 0.511333840 0.522044660
0.599459220 0.587433400 0.551082060
0.638074530 0.799471730 0.521168660
0.678911200 0.735267940 0.512312940
0.624338030 0.716155070 0.550754160
0.559782930 0.790319130 0.371471610
0.670760100 0.814689570 0.341012590
0.534418780 0.451753510 0.217683500
0.611295470 0.469985990 0.169096040
0.570912170 0.268722620 0.374324530
0.514120750 0.357267700 0.356439780
0.658427170 0.356662230 0.412450470
0.653057960 0.279131250 0.286838350
0.703609850 0.437534110 0.294127830
0.693212200 0.399663190 0.196348180
0.504843460 0.299388640 0.185410990
0.544494700 0.240938810 0.192339740
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)
0.36010570 0.55136727 0.41366032
0.35561036 0.43953662 0.55905426
0.45286838 0.48176445 0.39489931
0.63072499 0.64114026 0.34931283
0.59855155 0.54681583 0.50159539
0.64331898 0.74668954 0.50296385
0.33671399 0.52478751 0.52430970
0.42171140 0.56209405 0.40951519
0.23139925 0.52765296 0.55846304
0.18935961 0.44126298 0.70023806
0.21215661 0.38195442 0.51765090
0.58757665 0.57871947 0.38664013
0.62508523 0.72965725 0.38582788
0.58203959 0.45386852 0.24648359
0.55095722 0.31942035 0.31305247
0.64914797 0.35059430 0.31496582
0.34990123 0.58159517 0.60027937
0.28173846 0.52307075 0.51705500
0.43467990 0.59699549 0.50843635
0.43488005 0.61346746 0.32648266
0.53742831 0.61477827 0.38103801
0.58817757 0.51425862 0.31944125
0.57023013 0.74447016 0.37446128
0.65279334 0.77907898 0.31593091
0.21175617 0.44965366 0.59275301
0.20612330 0.40322399 0.40726482
0.13890076 0.48019018 0.72050493
0.59463004 0.37580763 0.28963425
0.69013226 0.39682714 0.26382604
0.52707342 0.27628962 0.22597369
0.35011786 0.51560880 0.36135348
0.34451256 0.59973727 0.39661659
0.37978950 0.59986114 0.59080592
0.34689956 0.40101955 0.50966361
0.33984708 0.42572802 0.62270391
0.39192823 0.43830465 0.56909562
0.48894695 0.49129030 0.39190582
0.44330310 0.45747572 0.33189251
0.44661203 0.44626688 0.44943098
0.46543633 0.61152780 0.51449076
0.46689744 0.61567090 0.31534453
0.22975957 0.57197005 0.63869124
0.20247710 0.55581872 0.48683075
0.18269293 0.36815067 0.71450337
0.22088547 0.47049072 0.76632749
0.25541488 0.34526173 0.52345117
0.17451346 0.33741678 0.54431295
0.23315402 0.41782236 0.37127963
0.17815345 0.42665350 0.38505913
0.13809511 0.52983224 0.73537486
0.11086003 0.46640796 0.68698611
0.66412249 0.62279806 0.36806077
0.62994837 0.64197482 0.27566848
0.53995520 0.66383411 0.37656697
0.63066364 0.52026193 0.50451461
0.57244509 0.51133384 0.52204466
0.59945922 0.58743340 0.55108206
0.63807453 0.79947173 0.52116866
0.67891120 0.73526794 0.51231294
0.62433803 0.71615507 0.55075416
0.55978293 0.79031913 0.37147161
0.67076010 0.81468957 0.34101259
0.53441878 0.45175351 0.21768350
0.61129547 0.46998599 0.16909604
0.57091217 0.26872262 0.37432453
0.51412075 0.35726770 0.35643978
0.65842717 0.35666223 0.41245047
0.65305796 0.27913125 0.28683835
0.70360985 0.43753411 0.29412783
0.69321220 0.39966319 0.19634818
0.50484346 0.29938864 0.18541099
0.54449470 0.24093881 0.19233974
position of ions in cartesian coordinates (Angst):
10.80317100 11.02734540 6.20490480
10.66831080 8.79073240 8.38581390
13.58605140 9.63528900 5.92348965
18.92174970 12.82280520 5.23969245
17.95654650 10.93631660 7.52393085
19.29956940 14.93379080 7.54445775
10.10141970 10.49575020 7.86464550
12.65134200 11.24188100 6.14272785
6.94197750 10.55305920 8.37694560
5.68078830 8.82525960 10.50357090
6.36469830 7.63908840 7.76476350
17.62729950 11.57438940 5.79960195
18.75255690 14.59314500 5.78741820
17.46118770 9.07737040 3.69725385
16.52871660 6.38840700 4.69578705
19.47443910 7.01188600 4.72448730
10.49703690 11.63190340 9.00419055
8.45215380 10.46141500 7.75582500
13.04039700 11.93990980 7.62654525
13.04640150 12.26934920 4.89723990
16.12284930 12.29556540 5.71557015
17.64532710 10.28517240 4.79161875
17.10690390 14.88940320 5.61691920
19.58380020 15.58157960 4.73896365
6.35268510 8.99307320 8.89129515
6.18369900 8.06447980 6.10897230
4.16702280 9.60380360 10.80757395
17.83890120 7.51615260 4.34451375
20.70396780 7.93654280 3.95739060
15.81220260 5.52579240 3.38960535
10.50353580 10.31217600 5.42030220
10.33537680 11.99474540 5.94924885
11.39368500 11.99722280 8.86208880
10.40698680 8.02039100 7.64495415
10.19541240 8.51456040 9.34055865
11.75784690 8.76609300 8.53643430
14.66840850 9.82580600 5.87858730
13.29909300 9.14951440 4.97838765
13.39836090 8.92533760 6.74146470
13.96308990 12.23055600 7.71736140
14.00692320 12.31341800 4.73016795
6.89278710 11.43940100 9.58036860
6.07431300 11.11637440 7.30246125
5.48078790 7.36301340 10.71755055
6.62656410 9.40981440 11.49491235
7.66244640 6.90523460 7.85176755
5.23540380 6.74833560 8.16469425
6.99462060 8.35644720 5.56919445
5.34460350 8.53307000 5.77588695
4.14285330 10.59664480 11.03062290
3.32580090 9.32815920 10.30479165
19.92367470 12.45596120 5.52091155
18.89845110 12.83949640 4.13502720
16.19865600 13.27668220 5.64850455
18.91990920 10.40523860 7.56771915
17.17335270 10.22667680 7.83066990
17.98377660 11.74866800 8.26623090
19.14223590 15.98943460 7.81752990
20.36733600 14.70535880 7.68469410
18.73014090 14.32310140 8.26131240
16.79348790 15.80638260 5.57207415
20.12280300 16.29379140 5.11518885
16.03256340 9.03507020 3.26525250
18.33886410 9.39971980 2.53644060
17.12736510 5.37445240 5.61486795
15.42362250 7.14535400 5.34659670
19.75281510 7.13324460 6.18675705
19.59173880 5.58262500 4.30257525
21.10829550 8.75068220 4.41191745
20.79636600 7.99326380 2.94522270
15.14530380 5.98777280 2.78116485
16.33484100 4.81877620 2.88509610
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2385
Maximum index for augmentation-charges 4256 (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 : 322
total energy-change (2. order) : 0.1510053E+04 (-0.4352203E+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 = 15595.63745418
-Hartree energ DENC = -21113.59407497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86714921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00279080
eigenvalues EBANDS = -1041.70518565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.05250416 eV
energy without entropy = 1510.05529496 energy(sigma->0) = 1510.05343442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255693E+04 (-0.1178665E+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 = 15595.63745418
-Hartree energ DENC = -21113.59407497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86714921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03240045
eigenvalues EBANDS = -2297.43314742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.35973363 eV
energy without entropy = 254.32733319 energy(sigma->0) = 254.34893348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6088048E+03 (-0.6047242E+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 = 15595.63745418
-Hartree energ DENC = -21113.59407497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86714921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01987782
eigenvalues EBANDS = -2906.22540497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.44504655 eV
energy without entropy = -354.46492437 energy(sigma->0) = -354.45167249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877296E+02 (-0.7844582E+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 = 15595.63745418
-Hartree energ DENC = -21113.59407497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86714921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03361459
eigenvalues EBANDS = -2985.01209977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21800458 eV
energy without entropy = -433.25161917 energy(sigma->0) = -433.22920944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859998E+01 (-0.1856882E+01)
number of electron 183.9999938 magnetization
augmentation part 8.2890022 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21113.59407497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86714921
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03385862
eigenvalues EBANDS = -2986.87234140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07800217 eV
energy without entropy = -435.11186080 energy(sigma->0) = -435.08928838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587538E+02 (-0.1489603E+02)
number of electron 183.9999954 magnetization
augmentation part 6.4056103 magnetization
Broyden mixing:
rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21539.57781019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18206356
PAW double counting = 10127.68852837 -9982.19527979
entropy T*S EENTRO = 0.04348630
eigenvalues EBANDS = -2535.22276728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20261925 eV
energy without entropy = -389.24610555 energy(sigma->0) = -389.21711468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3452033E+01 (-0.1255489E+01)
number of electron 183.9999955 magnetization
augmentation part 6.1096456 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21679.86059605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39436596
PAW double counting = 15049.60838117 -14904.84895906
entropy T*S EENTRO = 0.05082223
eigenvalues EBANDS = -2398.97376058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75058656 eV
energy without entropy = -385.80140879 energy(sigma->0) = -385.76752730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1405000E+01 (-0.2775152E+00)
number of electron 183.9999955 magnetization
augmentation part 6.2061688 magnetization
Broyden mixing:
rms(total) = 0.42668E+00 rms(broyden)= 0.42663E+00
rms(prec ) = 0.44524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2798 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21750.19640542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33775128
PAW double counting = 17253.86870823 -17109.32765852
entropy T*S EENTRO = 0.02195275
eigenvalues EBANDS = -2330.92909473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34558663 eV
energy without entropy = -384.36753938 energy(sigma->0) = -384.35290421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5722127E+00 (-0.6623517E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1773137 magnetization
Broyden mixing:
rms(total) = 0.91163E-01 rms(broyden)= 0.91093E-01
rms(prec ) = 0.11091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.2937 1.0213 1.0213 1.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21832.51245526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56355729
PAW double counting = 18942.30887968 -18798.07645252
entropy T*S EENTRO = 0.03090136
eigenvalues EBANDS = -2251.96696424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77337392 eV
energy without entropy = -383.80427528 energy(sigma->0) = -383.78367437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5170995E-01 (-0.1045247E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1648448 magnetization
Broyden mixing:
rms(total) = 0.71159E-01 rms(broyden)= 0.71119E-01
rms(prec ) = 0.87245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.2373 1.4200 1.0530 1.0530 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21853.87180899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12740460
PAW double counting = 19011.40326553 -18867.12830209
entropy T*S EENTRO = 0.03410949
eigenvalues EBANDS = -2231.16549228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72166397 eV
energy without entropy = -383.75577346 energy(sigma->0) = -383.73303380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1985225E-01 (-0.5226923E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1649846 magnetization
Broyden mixing:
rms(total) = 0.59805E-01 rms(broyden)= 0.59686E-01
rms(prec ) = 0.74649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.0969 2.0969 1.1121 1.1121 0.8271 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21867.25463514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33400211
PAW double counting = 18993.88799285 -18849.55231587
entropy T*S EENTRO = 0.03827516
eigenvalues EBANDS = -2218.03429060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70181172 eV
energy without entropy = -383.74008688 energy(sigma->0) = -383.71457010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2496488E-01 (-0.3341114E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1654330 magnetization
Broyden mixing:
rms(total) = 0.30005E-01 rms(broyden)= 0.29902E-01
rms(prec ) = 0.45055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.5710 2.5710 1.0408 1.0408 0.9931 0.9931 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21882.44224313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58639924
PAW double counting = 18976.51422389 -18832.12926965
entropy T*S EENTRO = 0.04032548
eigenvalues EBANDS = -2203.12544244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67684684 eV
energy without entropy = -383.71717231 energy(sigma->0) = -383.69028866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2058160E-02 (-0.1306469E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1607246 magnetization
Broyden mixing:
rms(total) = 0.93162E-01 rms(broyden)= 0.92918E-01
rms(prec ) = 0.10533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.5746 2.5746 1.0848 1.0848 1.1127 0.8285 0.4710 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21902.57265746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94615972
PAW double counting = 18975.27306024 -18830.85388908
entropy T*S EENTRO = 0.04212411
eigenvalues EBANDS = -2183.38874598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67478868 eV
energy without entropy = -383.71691278 energy(sigma->0) = -383.68883004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1025227E-01 (-0.4770968E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1602220 magnetization
Broyden mixing:
rms(total) = 0.29563E-01 rms(broyden)= 0.29363E-01
rms(prec ) = 0.37349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.8027 2.5840 1.1079 1.1079 0.9947 0.9947 0.6540 0.4464 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21904.84432466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98367925
PAW double counting = 18976.81662332 -18832.39554009
entropy T*S EENTRO = 0.04023719
eigenvalues EBANDS = -2181.14437118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66453640 eV
energy without entropy = -383.70477359 energy(sigma->0) = -383.67794880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7862421E-02 (-0.4832111E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1600382 magnetization
Broyden mixing:
rms(total) = 0.17044E-01 rms(broyden)= 0.16994E-01
rms(prec ) = 0.23730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
3.0970 2.5965 1.4179 1.4179 1.0501 1.0501 0.8153 0.7446 0.4473 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21913.97810378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07350212
PAW double counting = 18957.51126419 -18813.07735261
entropy T*S EENTRO = 0.04080098
eigenvalues EBANDS = -2172.12166950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67239883 eV
energy without entropy = -383.71319981 energy(sigma->0) = -383.68599915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1194842E-01 (-0.3859085E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1591402 magnetization
Broyden mixing:
rms(total) = 0.12774E-01 rms(broyden)= 0.12700E-01
rms(prec ) = 0.16935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
4.1373 2.5306 2.0317 1.3937 1.0640 1.0640 0.8805 0.8403 0.8403 0.4452
0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21923.41237091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14703666
PAW double counting = 18940.88452178 -18796.44477661
entropy T*S EENTRO = 0.04264953
eigenvalues EBANDS = -2162.78056746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68434724 eV
energy without entropy = -383.72699677 energy(sigma->0) = -383.69856375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1194017E-01 (-0.4310293E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1586584 magnetization
Broyden mixing:
rms(total) = 0.12320E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.14389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
5.0539 2.5269 2.3656 1.1863 1.1863 1.2157 1.0286 1.0286 0.7509 0.7509
0.4422 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21932.73429926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21480375
PAW double counting = 18930.59859464 -18786.15477079
entropy T*S EENTRO = 0.04399392
eigenvalues EBANDS = -2153.54376945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69628741 eV
energy without entropy = -383.74028133 energy(sigma->0) = -383.71095205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8463812E-02 (-0.2843809E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1585502 magnetization
Broyden mixing:
rms(total) = 0.77874E-02 rms(broyden)= 0.77767E-02
rms(prec ) = 0.90516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
5.1296 2.4366 2.4366 1.3151 1.1516 1.1516 0.9794 0.9794 0.9173 0.7452
0.7452 0.4422 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21936.51558725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22968124
PAW double counting = 18930.29545715 -18785.85159333
entropy T*S EENTRO = 0.04530290
eigenvalues EBANDS = -2149.78717170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70475122 eV
energy without entropy = -383.75005412 energy(sigma->0) = -383.71985219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5348880E-02 (-0.5188213E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1584395 magnetization
Broyden mixing:
rms(total) = 0.33214E-02 rms(broyden)= 0.33026E-02
rms(prec ) = 0.45140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
6.0373 2.6243 2.5091 1.4419 1.4419 1.1528 1.1528 1.1428 0.9360 0.8806
0.7565 0.7565 0.4421 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21937.32385495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22443549
PAW double counting = 18935.93607317 -18791.49129010
entropy T*S EENTRO = 0.04561500
eigenvalues EBANDS = -2148.98023847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71010010 eV
energy without entropy = -383.75571510 energy(sigma->0) = -383.72530510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5511661E-02 (-0.3654398E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1584285 magnetization
Broyden mixing:
rms(total) = 0.31214E-02 rms(broyden)= 0.31178E-02
rms(prec ) = 0.38759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
6.4682 2.8087 2.4516 1.5454 1.5454 1.0245 1.0245 1.1404 1.0584 1.0584
0.8073 0.7608 0.7608 0.4421 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21938.84653578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22220439
PAW double counting = 18939.18071313 -18794.73482995
entropy T*S EENTRO = 0.04672191
eigenvalues EBANDS = -2147.46304523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71561176 eV
energy without entropy = -383.76233367 energy(sigma->0) = -383.73118573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2801035E-02 (-0.2439680E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1583268 magnetization
Broyden mixing:
rms(total) = 0.35661E-02 rms(broyden)= 0.35596E-02
rms(prec ) = 0.41837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
6.5804 2.8852 2.4016 1.4104 1.4104 1.1210 1.1210 1.2634 1.0795 1.0795
0.8239 0.8239 0.6818 0.6818 0.4421 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.38141252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21869286
PAW double counting = 18940.06276510 -18795.61709574
entropy T*S EENTRO = 0.04776872
eigenvalues EBANDS = -2146.92829100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71841280 eV
energy without entropy = -383.76618152 energy(sigma->0) = -383.73433570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1119578E-02 (-0.1469563E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1582216 magnetization
Broyden mixing:
rms(total) = 0.32095E-02 rms(broyden)= 0.32069E-02
rms(prec ) = 0.38345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
6.5679 2.9134 2.4043 1.4521 1.4521 1.1039 1.1039 1.2020 1.0570 1.0570
0.7105 0.7105 0.7794 0.7794 0.7185 0.4420 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.53218106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21619184
PAW double counting = 18939.61280405 -18795.16724311
entropy T*S EENTRO = 0.04873231
eigenvalues EBANDS = -2146.77699618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71953238 eV
energy without entropy = -383.76826469 energy(sigma->0) = -383.73577648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2398346E-03 (-0.2973193E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1582091 magnetization
Broyden mixing:
rms(total) = 0.31044E-02 rms(broyden)= 0.31039E-02
rms(prec ) = 0.37650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
6.5753 2.9211 2.4097 1.4585 1.4585 1.1254 1.1254 1.1674 1.0829 1.0829
0.7627 0.7627 0.7731 0.7731 0.7155 0.4421 0.2295 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.56852184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21593819
PAW double counting = 18939.77438911 -18795.32880840
entropy T*S EENTRO = 0.04901658
eigenvalues EBANDS = -2146.74094563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71977221 eV
energy without entropy = -383.76878879 energy(sigma->0) = -383.73611107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.9923675E-04 (-0.2809882E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1582040 magnetization
Broyden mixing:
rms(total) = 0.32311E-02 rms(broyden)= 0.32310E-02
rms(prec ) = 0.38622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
6.6358 2.0973 3.0056 2.4095 1.5495 1.2708 1.2708 1.0283 1.0283 1.1592
1.1592 0.8975 0.8975 0.8295 0.8295 0.7388 0.2295 0.4420 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.56658687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21640431
PAW double counting = 18939.70719567 -18795.26174824
entropy T*S EENTRO = 0.04884277
eigenvalues EBANDS = -2146.74294038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71967297 eV
energy without entropy = -383.76851574 energy(sigma->0) = -383.73595390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8858065E-04 (-0.7057684E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581425 magnetization
Broyden mixing:
rms(total) = 0.37248E-02 rms(broyden)= 0.37215E-02
rms(prec ) = 0.42184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
7.0181 3.8158 3.2626 2.3477 1.8126 1.8126 0.9951 0.9951 1.1464 1.1464
1.1187 1.0526 1.0526 0.7707 0.7707 0.7202 0.2295 0.4420 0.6017 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.56090804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21674408
PAW double counting = 18940.19040442 -18795.74528881
entropy T*S EENTRO = 0.04745882
eigenvalues EBANDS = -2146.74733179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71976155 eV
energy without entropy = -383.76722037 energy(sigma->0) = -383.73558116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.8136107E-03 (-0.2871908E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1581147 magnetization
Broyden mixing:
rms(total) = 0.26231E-02 rms(broyden)= 0.26129E-02
rms(prec ) = 0.29658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
7.1360 4.8604 3.4407 2.2200 2.0463 1.5011 1.5011 0.9496 0.9496 1.0571
1.0571 1.0304 1.0304 0.8589 0.8589 0.2295 0.6672 0.6672 0.7072 0.4420
0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.60845127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21400349
PAW double counting = 18940.56626480 -18796.12095485
entropy T*S EENTRO = 0.04574593
eigenvalues EBANDS = -2146.69634304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72057516 eV
energy without entropy = -383.76632110 energy(sigma->0) = -383.73582381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.6353092E-03 (-0.2065516E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1580740 magnetization
Broyden mixing:
rms(total) = 0.31926E-02 rms(broyden)= 0.31886E-02
rms(prec ) = 0.34798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
7.1780 5.6279 3.4599 2.1889 2.1889 1.4434 1.4434 0.8802 0.8802 0.9112
0.9112 1.0344 1.0344 0.9345 0.9345 0.8110 0.8110 0.7235 0.2295 0.4420
0.5749 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.55570729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21174326
PAW double counting = 18940.88302002 -18796.43764096
entropy T*S EENTRO = 0.04438684
eigenvalues EBANDS = -2146.74617211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72121047 eV
energy without entropy = -383.76559731 energy(sigma->0) = -383.73600609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3183073E-04 (-0.1136983E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1580837 magnetization
Broyden mixing:
rms(total) = 0.29100E-02 rms(broyden)= 0.29087E-02
rms(prec ) = 0.32158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
7.1785 5.5262 3.4608 2.1902 2.1902 1.4373 1.4373 0.8946 0.8946 0.9160
0.9160 1.0367 1.0367 0.9307 0.9307 0.8119 0.8119 0.7275 0.2295 0.4420
0.5727 0.5727 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.51105260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21160138
PAW double counting = 18940.66314480 -18796.21773547
entropy T*S EENTRO = 0.04376376
eigenvalues EBANDS = -2146.79012395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72124230 eV
energy without entropy = -383.76500606 energy(sigma->0) = -383.73583022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1728010E-04 (-0.1840700E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581159 magnetization
Broyden mixing:
rms(total) = 0.26796E-02 rms(broyden)= 0.26794E-02
rms(prec ) = 0.30111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
7.1972 5.3161 3.4682 2.1522 2.1522 1.5095 1.5095 0.6205 0.8986 0.8986
0.9062 0.9062 1.0327 1.0327 0.9476 0.9476 0.8266 0.8266 0.7600 0.2295
0.5494 0.5494 0.4421 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.52781701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21146358
PAW double counting = 18940.67432886 -18796.22888638
entropy T*S EENTRO = 0.04398855
eigenvalues EBANDS = -2146.77349696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72125958 eV
energy without entropy = -383.76524814 energy(sigma->0) = -383.73592244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1983574E-03 (-0.1492457E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581033 magnetization
Broyden mixing:
rms(total) = 0.27386E-02 rms(broyden)= 0.27385E-02
rms(prec ) = 0.30535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
7.4416 3.7976 3.7976 3.7066 2.1953 2.1953 1.5096 1.5096 0.9338 0.9338
1.0190 1.0190 1.1952 1.1952 0.9717 0.9717 1.0016 0.2295 0.8890 0.7443
0.7443 0.6901 0.4420 0.5230 0.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.58348233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21162717
PAW double counting = 18940.57702541 -18796.13174678
entropy T*S EENTRO = 0.04435448
eigenvalues EBANDS = -2146.71839567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72145794 eV
energy without entropy = -383.76581242 energy(sigma->0) = -383.73624277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.9573262E-03 (-0.1185615E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1580774 magnetization
Broyden mixing:
rms(total) = 0.69144E-02 rms(broyden)= 0.68858E-02
rms(prec ) = 0.73605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
7.4999 3.9622 3.7753 2.2194 2.2194 1.2489 1.2489 1.6079 1.6079 0.9636
0.9636 0.9660 0.9660 1.1533 1.1533 1.0696 0.9821 0.9821 0.8460 0.7442
0.7442 0.2295 0.6961 0.4420 0.5225 0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21940.07974257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21174554
PAW double counting = 18941.27299030 -18796.82832998
entropy T*S EENTRO = 0.05033823
eigenvalues EBANDS = -2146.22857657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72241527 eV
energy without entropy = -383.77275350 energy(sigma->0) = -383.73919468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.5413957E-03 (-0.7104906E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1581547 magnetization
Broyden mixing:
rms(total) = 0.30431E-02 rms(broyden)= 0.30000E-02
rms(prec ) = 0.31600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
7.7114 5.3277 3.9567 2.3460 2.3460 1.3176 1.3176 1.6062 1.6062 1.0175
1.0175 0.9167 0.9167 1.1503 1.1503 1.0393 1.0393 0.2295 0.8748 0.8748
0.7292 0.7292 0.7453 0.4420 0.6062 0.5152 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.74961853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20890611
PAW double counting = 18940.49691472 -18796.05135188
entropy T*S EENTRO = 0.04501210
eigenvalues EBANDS = -2146.55197895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72295666 eV
energy without entropy = -383.76796876 energy(sigma->0) = -383.73796070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5574284E-03 (-0.4593674E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1581677 magnetization
Broyden mixing:
rms(total) = 0.27873E-02 rms(broyden)= 0.27845E-02
rms(prec ) = 0.29881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
8.1330 4.8992 4.4711 2.4500 2.4500 1.4867 1.4867 1.9933 0.9742 0.9742
1.3137 1.3137 1.1341 1.1341 0.9154 0.9154 0.2295 0.8845 0.8845 0.8827
0.7814 0.7814 0.7317 0.7317 0.6967 0.4420 0.5138 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.75437116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20770013
PAW double counting = 18940.76888642 -18796.32287945
entropy T*S EENTRO = 0.04438077
eigenvalues EBANDS = -2146.54639057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72351409 eV
energy without entropy = -383.76789486 energy(sigma->0) = -383.73830768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6512320E-03 (-0.5584685E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581615 magnetization
Broyden mixing:
rms(total) = 0.32880E-02 rms(broyden)= 0.32873E-02
rms(prec ) = 0.34493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
8.3892 5.6578 4.7573 2.5773 2.5773 1.3577 1.3577 1.6959 1.6959 1.0124
1.0124 0.8619 0.8619 1.1967 1.1967 1.0700 1.0700 1.0273 1.0273 0.2295
0.7350 0.7350 0.7524 0.7524 0.7435 0.7260 0.4420 0.5147 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.89287446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20805355
PAW double counting = 18940.56931702 -18796.12346441
entropy T*S EENTRO = 0.04506503
eigenvalues EBANDS = -2146.40942183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72416532 eV
energy without entropy = -383.76923035 energy(sigma->0) = -383.73918700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3074470E-03 (-0.5379982E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581744 magnetization
Broyden mixing:
rms(total) = 0.22819E-02 rms(broyden)= 0.22799E-02
rms(prec ) = 0.24389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
8.4748 6.5388 4.9460 2.6250 2.6250 1.2586 1.2586 1.9634 1.4752 1.2654
1.2654 1.0713 1.0713 1.1395 1.1395 0.8803 0.8803 1.0413 1.0413 0.2295
0.7839 0.7839 0.7492 0.7492 0.6956 0.4420 0.6222 0.6222 0.5120 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.82051177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20670481
PAW double counting = 18940.27828122 -18795.83195057
entropy T*S EENTRO = 0.04401093
eigenvalues EBANDS = -2146.48016716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72447277 eV
energy without entropy = -383.76848370 energy(sigma->0) = -383.73914308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2370839E-03 (-0.2814384E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1582146 magnetization
Broyden mixing:
rms(total) = 0.27901E-02 rms(broyden)= 0.27868E-02
rms(prec ) = 0.30160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
8.5096 6.7796 4.9968 2.8349 2.4670 1.2424 1.2424 1.9866 1.1337 1.1337
1.3361 1.3132 1.3132 1.1014 1.1014 0.8589 0.8589 1.0571 1.0571 0.2295
0.7472 0.7472 0.7546 0.7546 0.7088 0.4420 0.6370 0.5150 0.5150 0.5256
0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.68764727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20550150
PAW double counting = 18939.88127975 -18795.43468068
entropy T*S EENTRO = 0.04261301
eigenvalues EBANDS = -2146.61093594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72470986 eV
energy without entropy = -383.76732286 energy(sigma->0) = -383.73891419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5611842E-04 (-0.1348440E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1581968 magnetization
Broyden mixing:
rms(total) = 0.36082E-02 rms(broyden)= 0.36077E-02
rms(prec ) = 0.38580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
8.4827 7.0489 5.0501 2.8369 2.4632 1.9987 1.2132 1.2132 1.1368 1.1368
1.3668 1.3668 1.2268 1.0878 1.0878 0.8295 0.8295 1.0573 1.0573 0.7574
0.7574 0.7652 0.7652 0.2295 0.6028 0.6028 0.6707 0.6348 0.4420 0.5153
0.5153 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.67770311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20586813
PAW double counting = 18939.86836466 -18795.42186452
entropy T*S EENTRO = 0.04240611
eigenvalues EBANDS = -2146.62099700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72476597 eV
energy without entropy = -383.76717208 energy(sigma->0) = -383.73890134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3814194E-04 (-0.1192626E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1581888 magnetization
Broyden mixing:
rms(total) = 0.37106E-02 rms(broyden)= 0.37105E-02
rms(prec ) = 0.39774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
8.4847 7.0093 5.0564 2.8412 2.4626 1.9875 1.2179 1.2179 1.1389 1.1389
1.3678 1.3678 1.2268 1.0878 1.0878 0.8421 0.8421 1.0573 1.0573 0.1196
0.7539 0.7539 0.7646 0.7646 0.2295 0.6042 0.6042 0.6547 0.6547 0.5146
0.5146 0.4420 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.63880791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20576864
PAW double counting = 18939.81198749 -18795.36543772
entropy T*S EENTRO = 0.04208822
eigenvalues EBANDS = -2146.65956261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72480412 eV
energy without entropy = -383.76689234 energy(sigma->0) = -383.73883352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5329293E-05 (-0.8012541E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1581888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15595.63745418
-Hartree energ DENC = -21939.64855823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20568163
PAW double counting = 18939.83278028 -18795.38620473
entropy T*S EENTRO = 0.04218763
eigenvalues EBANDS = -2146.64984514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72479879 eV
energy without entropy = -383.76698641 energy(sigma->0) = -383.73886133
--------------------------------------------------------------------------------------------------------
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 -57.2619 2 -57.2822 3 -57.3851 4 -57.9606 5 -57.8694
6 -58.2817 7 -92.9276 8 -92.9631 9 -93.1431 10 -92.9552
11 -92.9265 12 -93.5774 13 -93.8566 14 -93.3964 15 -93.0164
16 -93.1389 17 -79.2271 18 -79.7239 19 -79.9161 20 -79.5242
21 -80.0398 22 -80.1286 23 -80.8104 24 -80.5375 25 -72.1012
26 -72.3102 27 -72.4680 28 -72.1669 29 -72.6716 30 -72.3423
31 -41.3657 32 -41.2795 33 -43.3215 34 -41.1006 35 -41.0609
36 -41.1204 37 -41.2103 38 -41.1928 39 -41.1955 40 -44.2324
41 -43.7333 42 -39.9112 43 -39.8229 44 -39.9777 45 -39.9638
46 -39.8846 47 -39.9438 48 -43.0200 49 -43.0381 50 -43.1467
51 -43.1626 52 -42.0576 53 -41.9822 54 -43.9210 55 -41.6638
56 -41.6243 57 -41.7037 58 -42.0950 59 -42.0667 60 -42.0435
61 -45.1172 62 -44.9601 63 -40.1507 64 -40.1248 65 -40.0863
66 -40.0597 67 -40.0770 68 -40.0685 69 -43.3931 70 -43.3471
71 -43.1154 72 -43.1341
E-fermi : -5.3214 XC(G=0): -1.0488 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3335 2.00000
2 -24.8039 2.00000
3 -24.5510 2.00000
4 -24.4138 2.00000
5 -24.0293 2.00000
6 -23.9944 2.00000
7 -23.7979 2.00000
8 -23.4596 2.00000
9 -20.8210 2.00000
10 -20.6365 2.00000
11 -20.5312 2.00000
12 -20.4580 2.00000
13 -19.8057 2.00000
14 -19.6649 2.00000
15 -17.5697 2.00000
16 -17.0968 2.00000
17 -16.8229 2.00000
18 -16.6937 2.00000
19 -16.3388 2.00000
20 -16.0216 2.00000
21 -14.1256 2.00000
22 -13.7296 2.00000
23 -13.5256 2.00000
24 -13.0100 2.00000
25 -12.8860 2.00000
26 -12.8808 2.00000
27 -12.7520 2.00000
28 -12.5732 2.00000
29 -12.2352 2.00000
30 -12.0322 2.00000
31 -11.7951 2.00000
32 -11.7553 2.00000
33 -11.5870 2.00000
34 -11.5395 2.00000
35 -11.4866 2.00000
36 -11.4348 2.00000
37 -10.8951 2.00000
38 -10.5227 2.00000
39 -10.4771 2.00000
40 -10.3383 2.00000
41 -10.1316 2.00000
42 -10.0116 2.00000
43 -9.8497 2.00000
44 -9.7953 2.00000
45 -9.7300 2.00000
46 -9.7247 2.00000
47 -9.6564 2.00000
48 -9.6089 2.00000
49 -9.4767 2.00000
50 -9.4512 2.00000
51 -9.3746 2.00000
52 -9.2509 2.00000
53 -9.1620 2.00000
54 -9.1118 2.00000
55 -9.0337 2.00000
56 -8.9572 2.00000
57 -8.8423 2.00000
58 -8.7822 2.00000
59 -8.7689 2.00000
60 -8.5671 2.00000
61 -8.5386 2.00000
62 -8.4936 2.00000
63 -8.3728 2.00000
64 -8.2686 2.00000
65 -8.2431 2.00000
66 -8.1891 2.00000
67 -8.0737 2.00000
68 -7.8878 2.00000
69 -7.8396 2.00000
70 -7.7128 2.00000
71 -7.5654 2.00000
72 -7.5237 2.00000
73 -7.4764 2.00000
74 -7.4190 2.00000
75 -7.3922 2.00000
76 -7.2495 2.00000
77 -7.1729 2.00000
78 -7.1545 2.00000
79 -7.0103 2.00000
80 -6.9680 2.00000
81 -6.7882 2.00000
82 -6.6112 2.00000
83 -6.5004 2.00000
84 -6.4101 2.00000
85 -6.2844 2.00000
86 -6.2418 2.00000
87 -6.1887 2.00000
88 -5.7818 2.00535
89 -5.7603 2.00811
90 -5.5243 2.05316
91 -5.5093 2.03533
92 -5.4554 1.89805
93 -1.0520 -0.00000
94 -0.6043 -0.00000
95 -0.4490 -0.00000
96 -0.3651 -0.00000
97 -0.3273 -0.00000
98 -0.2094 -0.00000
99 -0.1160 -0.00000
100 0.0956 0.00000
101 0.1365 0.00000
102 0.1561 0.00000
103 0.2044 0.00000
104 0.2836 0.00000
105 0.3355 0.00000
106 0.3655 0.00000
107 0.4231 0.00000
108 0.4519 0.00000
109 0.4903 0.00000
110 0.5182 0.00000
111 0.5500 0.00000
112 0.5954 0.00000
113 0.6182 0.00000
114 0.6319 0.00000
115 0.7041 0.00000
116 0.7199 0.00000
117 0.7338 0.00000
118 0.7694 0.00000
119 0.8078 0.00000
120 0.8719 0.00000
121 0.8778 0.00000
122 0.9202 0.00000
123 0.9311 0.00000
124 0.9587 0.00000
125 0.9911 0.00000
126 1.0219 0.00000
127 1.0331 0.00000
128 1.0540 0.00000
129 1.0815 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
10.160 13.510 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.510 17.963 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.300 -0.002 0.001 8.414 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.003
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.402
-0.002 -0.003 8.414 0.004 -0.002 -18.598 -0.008 0.004
0.009 0.012 0.004 8.405 0.003 -0.008 -18.581 -0.007
0.005 0.006 -0.002 0.003 8.402 0.004 -0.007 -18.576
total augmentation occupancy for first ion, spin component: 1
7.272 -3.083 0.058 -0.175 -0.108 0.008 -0.027 -0.017
-3.083 1.332 -0.042 0.140 0.082 -0.004 0.015 0.009
0.058 -0.042 1.592 -0.001 0.001 0.139 0.005 -0.003
-0.175 0.140 -0.001 1.597 -0.006 0.005 0.129 0.003
-0.108 0.082 0.001 -0.006 1.598 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4830.98132 5211.63568 5553.00807 2000.13204 932.66583 -2158.13181
Hartree 6590.89593 7286.08588 8062.85755 1727.47115 761.37730 -1977.99477
E(xc) -723.04811 -723.78043 -724.96472 0.70104 0.41238 -0.19059
Local -13355.62724-14474.94655-15652.31688 -3701.04061 -1666.87913 4141.00163
n-local -65.00149 -63.22794 -66.69150 0.60597 0.53062 0.61143
augment 8.15952 9.83202 13.57798 -1.42555 -1.09157 -0.19139
Kinetic 2689.39574 2730.31656 2790.04524 -26.42766 -26.84170 -5.06068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4815792 -11.3220406 -11.7215313 0.0163749 0.1737223 0.0438159
in kB -2.0439473 -2.0155463 -2.0866635 0.0029151 0.0309260 0.0078001
external PRESSURE = -2.0487191 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.282E+02 0.113E+03 -.109E+03 0.276E+02 -.110E+03 -.149E+01 0.651E+00 -.301E+01 -.464E-02 -.775E-03 -.767E-02
-.534E+01 0.156E+03 -.734E+02 0.425E+01 -.153E+03 0.726E+02 0.108E+01 -.286E+01 0.871E+00 -.676E-02 -.993E-02 0.320E-02
0.106E+02 0.129E+03 0.255E+02 -.121E+02 -.126E+03 -.250E+02 0.155E+01 -.254E+01 -.503E+00 -.113E-02 -.442E-02 -.252E-02
-.176E+03 -.217E+02 0.528E+02 0.173E+03 0.219E+02 -.506E+02 0.294E+01 -.227E+00 -.217E+01 -.301E-02 0.504E-02 0.716E-03
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0.305E+02 0.290E+02 0.206E+00 -.268E+02 -.301E+02 -.357E+00 -.370E+01 0.118E+01 0.160E+00 -.131E-01 -.689E-02 -.318E-02
0.621E+02 0.192E+02 0.473E+02 -.624E+02 -.220E+02 -.486E+02 0.293E+00 0.283E+01 0.124E+01 0.140E-02 -.461E-03 -.381E-02
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0.585E+02 0.712E+02 -.137E+03 -.581E+02 -.722E+02 0.139E+03 -.390E+00 0.927E+00 -.227E+01 -.710E-02 0.790E-02 -.146E-01
0.865E+02 0.179E+03 0.151E+01 -.864E+02 -.181E+03 -.257E+01 -.840E-01 0.211E+01 0.107E+01 -.434E-02 0.158E-01 0.244E-02
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0.266E+02 0.137E+03 -.666E+02 -.284E+02 -.138E+03 0.682E+02 0.181E+01 0.119E+01 -.166E+01 -.250E-01 -.223E-01 -.203E-01
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0.864E+02 -.198E+03 -.274E+03 -.113E+03 0.205E+03 0.301E+03 0.267E+02 -.747E+01 -.266E+02 -.680E-02 0.617E-03 0.440E-02
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0.128E+03 -.209E+03 0.255E+03 -.159E+03 0.226E+03 -.272E+03 0.305E+02 -.174E+02 0.164E+02 -.380E-03 0.142E-02 -.436E-02
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0.111E+03 -.235E+03 0.289E+02 -.126E+03 0.205E+03 -.309E+02 0.143E+02 0.301E+02 0.204E+01 -.301E-02 0.184E-02 -.833E-03
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0.127E+03 0.524E+02 -.528E+02 -.127E+03 -.533E+02 0.532E+02 -.625E+00 0.948E+00 -.382E+00 -.126E-01 -.183E-02 -.261E-02
0.140E+03 0.103E+03 0.162E+03 -.141E+03 -.118E+03 -.160E+03 0.130E+01 0.148E+02 -.145E+01 -.171E-02 -.254E-02 0.122E-01
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0.651E+02 0.180E+03 0.825E+02 -.707E+02 -.185E+03 -.693E+02 0.563E+01 0.451E+01 -.130E+02 -.167E-01 -.123E-01 0.348E-02
0.397E+02 0.368E+02 0.704E+02 -.412E+02 -.402E+02 -.741E+02 0.147E+01 0.338E+01 0.377E+01 -.200E-02 -.193E-02 -.250E-02
0.527E+02 -.705E+02 0.390E+02 -.549E+02 0.751E+02 -.403E+02 0.225E+01 -.462E+01 0.126E+01 -.215E-02 0.162E-02 -.167E-02
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0.136E+02 0.760E+02 0.291E+02 -.149E+02 -.798E+02 -.326E+02 0.127E+01 0.380E+01 0.358E+01 -.258E-02 -.278E-02 -.141E-02
0.188E+02 0.456E+02 -.697E+02 -.211E+02 -.469E+02 0.744E+02 0.229E+01 0.138E+01 -.467E+01 -.327E-02 -.187E-02 0.254E-02
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0.244E+02 0.503E+02 0.620E+02 -.258E+02 -.527E+02 -.666E+02 0.136E+01 0.240E+01 0.461E+01 -.644E-03 -.136E-02 -.143E-02
0.486E+01 0.669E+02 -.415E+02 -.575E+01 -.705E+02 0.455E+02 0.893E+00 0.352E+01 -.400E+01 -.299E-03 -.144E-02 0.980E-04
-.804E+02 -.492E+02 -.461E+02 0.882E+02 0.517E+02 0.470E+02 -.780E+01 -.255E+01 -.944E+00 0.159E-02 0.574E-03 0.227E-03
-.612E+02 -.314E+02 0.536E+02 0.692E+02 0.319E+02 -.551E+02 -.799E+01 -.514E+00 0.155E+01 0.737E-04 0.158E-03 -.691E-03
0.259E+02 -.494E+02 -.380E+02 -.260E+02 0.513E+02 0.405E+02 0.513E-01 -.186E+01 -.246E+01 -.235E-02 -.374E-02 -.298E-03
0.536E+02 -.401E+02 0.319E+02 -.554E+02 0.412E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.544E-03 -.371E-02 0.154E-02
0.221E+02 0.528E+02 -.278E+02 -.225E+02 -.558E+02 0.282E+02 0.422E+00 0.304E+01 -.490E+00 -.141E-03 0.364E-02 -.203E-02
-.739E+01 -.631E+01 -.515E+02 0.938E+01 0.751E+01 0.535E+02 -.198E+01 -.120E+01 -.208E+01 -.282E-02 -.561E-03 -.283E-02
-.127E+02 0.555E+02 -.183E+01 0.154E+02 -.570E+02 0.202E+01 -.267E+01 0.153E+01 -.188E+00 -.332E-02 0.257E-02 -.257E-03
0.476E+02 0.504E+02 -.461E+01 -.499E+02 -.522E+02 0.542E+01 0.231E+01 0.187E+01 -.804E+00 0.177E-02 0.381E-02 -.303E-03
-.313E+02 -.274E+01 0.686E+02 0.371E+02 0.471E+01 -.725E+02 -.575E+01 -.198E+01 0.387E+01 -.522E-02 -.174E-02 0.438E-02
0.877E+02 -.224E+02 0.491E+02 -.937E+02 0.256E+02 -.515E+02 0.596E+01 -.323E+01 0.240E+01 0.476E-02 -.259E-02 0.355E-02
0.331E+02 -.793E+02 -.319E+02 -.333E+02 0.863E+02 0.336E+02 0.174E+00 -.699E+01 -.169E+01 0.143E-02 -.915E-02 -.252E-02
0.926E+02 0.175E+02 0.231E+02 -.986E+02 -.195E+02 -.265E+02 0.596E+01 0.199E+01 0.346E+01 0.870E-02 0.184E-02 0.336E-02
-.967E+02 0.146E+02 -.748E+01 0.101E+03 -.164E+02 0.877E+01 -.480E+01 0.177E+01 -.129E+01 -.295E-03 0.141E-02 0.514E-03
-.352E+02 -.943E+01 0.826E+02 0.352E+02 0.947E+01 -.879E+02 0.642E-01 -.483E-01 0.529E+01 -.822E-03 0.133E-02 -.438E-03
0.174E+02 -.934E+02 0.942E+01 -.170E+02 0.101E+03 -.997E+01 -.397E+00 -.781E+01 0.543E+00 -.410E-03 0.596E-03 -.112E-03
-.770E+02 0.363E+02 -.384E+02 0.817E+02 -.390E+02 0.386E+02 -.468E+01 0.263E+01 -.260E+00 -.867E-03 0.756E-03 0.157E-02
0.177E+02 0.479E+02 -.561E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.154E+01 -.748E-03 0.332E-03 0.907E-03
-.227E+02 -.316E+02 -.763E+02 0.228E+02 0.355E+02 0.800E+02 -.127E+00 -.390E+01 -.366E+01 -.557E-03 0.206E-03 0.570E-03
-.137E+02 -.760E+02 -.407E+02 0.130E+02 0.811E+02 0.421E+02 0.758E+00 -.511E+01 -.140E+01 -.201E-03 -.182E-03 0.287E-04
-.851E+02 -.579E+01 -.327E+02 0.904E+02 0.468E+01 0.334E+02 -.521E+01 0.111E+01 -.747E+00 -.576E-03 0.477E-03 0.218E-03
0.268E+01 0.643E+01 -.701E+02 -.545E+01 -.939E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 -.968E-04 0.507E-03 0.146E-04
0.433E+02 -.121E+03 0.801E+01 -.462E+02 0.129E+03 -.846E+01 0.289E+01 -.779E+01 0.444E+00 -.939E-04 -.603E-03 -.621E-04
-.811E+02 -.954E+02 -.180E+02 0.858E+02 0.102E+03 0.210E+02 -.470E+01 -.617E+01 -.298E+01 -.728E-03 -.436E-03 -.628E-03
0.333E+02 0.690E+01 0.467E+02 -.363E+02 -.694E+01 -.476E+02 0.295E+01 0.460E-01 0.904E+00 -.265E-02 -.888E-03 -.132E-02
-.318E+02 -.615E+01 0.639E+02 0.336E+02 0.683E+01 -.663E+02 -.182E+01 -.670E+00 0.241E+01 -.389E-02 0.212E-02 -.317E-02
-.140E+02 0.543E+02 -.348E+02 0.152E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.401E-02 -.186E-02 -.185E-02
0.293E+02 0.203E+02 -.221E+02 -.317E+02 -.187E+02 0.235E+02 0.233E+01 -.156E+01 -.138E+01 -.220E-02 -.278E-02 -.228E-02
-.375E+02 0.235E+02 -.495E+02 0.381E+02 -.233E+02 0.525E+02 -.566E+00 -.221E+00 -.301E+01 -.256E-02 -.187E-02 0.633E-02
-.325E+02 0.596E+02 0.876E+01 0.328E+02 -.625E+02 -.960E+01 -.274E+00 0.293E+01 0.844E+00 -.329E-02 -.642E-02 0.166E-03
-.751E+02 -.488E+02 -.251E+02 0.781E+02 0.545E+02 0.284E+02 -.294E+01 -.573E+01 -.326E+01 0.873E-02 0.182E-01 0.944E-02
-.472E+02 0.553E+01 0.873E+02 0.479E+02 -.518E+01 -.943E+02 -.707E+00 -.348E+00 0.715E+01 0.155E-02 0.173E-02 -.225E-01
0.587E+02 -.422E+01 0.621E+02 -.636E+02 0.755E+01 -.665E+02 0.486E+01 -.326E+01 0.430E+01 0.858E-02 -.818E-02 0.918E-02
-.323E+02 0.787E+02 0.510E+02 0.361E+02 -.840E+02 -.547E+02 -.369E+01 0.514E+01 0.356E+01 -.105E-01 0.999E-02 0.773E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.614E+02 0.518E+01 -.199E-12 -.313E-12 0.142E-13 0.104E+03 0.615E+02 -.518E+01 -.274E+00 -.594E-01 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80317 11.02735 6.20490 -0.028105 -0.000041 0.011372
10.66831 8.79073 8.38581 -0.016726 0.015940 0.001416
13.58605 9.63529 5.92349 -0.020212 0.003369 0.011399
18.92175 12.82281 5.23969 -0.006628 0.007162 0.004414
17.95655 10.93632 7.52393 -0.009895 0.007321 0.001315
19.29957 14.93379 7.54446 0.000039 0.001593 0.004064
10.10142 10.49575 7.86465 0.025943 0.015586 0.004713
12.65134 11.24188 6.14273 0.037848 -0.009754 -0.009712
6.94198 10.55306 8.37695 -0.014642 0.055652 -0.004201
5.68079 8.82526 10.50357 0.026288 -0.007363 0.019633
6.36470 7.63909 7.76476 0.007424 -0.011082 0.012028
17.62730 11.57439 5.79960 0.004709 -0.009543 -0.009275
18.75256 14.59315 5.78742 -0.009547 -0.007311 -0.003979
17.46119 9.07737 3.69725 0.004049 -0.051886 0.004137
16.52872 6.38841 4.69579 -0.018495 -0.021397 -0.059249
19.47444 7.01189 4.72449 -0.013296 -0.028159 0.004112
10.49704 11.63190 9.00419 -0.048990 -0.034438 -0.009209
8.45215 10.46142 7.75582 0.027597 -0.002123 -0.009970
13.04040 11.93991 7.62655 -0.020158 -0.017598 0.001308
13.04640 12.26935 4.89724 -0.001225 -0.012418 0.012018
16.12285 12.29557 5.71557 -0.011323 -0.008597 -0.000438
17.64533 10.28517 4.79162 -0.006206 0.033860 0.022765
17.10690 14.88940 5.61692 0.000842 0.001671 0.004154
19.58380 15.58158 4.73896 -0.006256 -0.002813 -0.005357
6.35269 8.99307 8.89130 -0.008889 -0.030937 0.002201
6.18370 8.06448 6.10897 0.000742 0.012030 -0.010160
4.16702 9.60380 10.80757 -0.010885 0.014300 -0.002126
17.83890 7.51615 4.34451 -0.042034 0.028878 -0.004499
20.70397 7.93654 3.95739 0.051509 0.065039 -0.082229
15.81220 5.52579 3.38961 0.029257 0.065459 0.220182
10.50354 10.31218 5.42030 0.005018 0.000113 -0.000881
10.33538 11.99475 5.94925 0.007333 -0.009096 -0.000952
11.39369 11.99722 8.86209 0.038435 0.010874 -0.006220
10.40699 8.02039 7.64495 -0.002289 -0.008632 -0.006752
10.19541 8.51456 9.34056 -0.003594 -0.003597 0.001469
11.75785 8.76609 8.53643 0.006682 -0.002012 0.002162
14.66841 9.82581 5.87859 0.010677 -0.010316 0.007126
13.29909 9.14951 4.97839 0.001470 -0.008416 0.004301
13.39836 8.92534 6.74146 -0.001043 -0.009854 0.005149
13.96309 12.23056 7.71736 0.021198 0.000247 0.006624
14.00692 12.31342 4.73017 0.019398 -0.006180 0.004664
6.89279 11.43940 9.58037 0.003436 -0.002826 -0.009624
6.07431 11.11637 7.30246 0.004860 -0.002989 0.007144
5.48079 7.36301 10.71755 0.009413 0.009425 -0.003861
6.62656 9.40981 11.49491 0.001944 -0.001076 -0.010281
7.66245 6.90523 7.85177 -0.010563 0.005513 0.000392
5.23540 6.74834 8.16469 -0.000473 0.010280 -0.002305
6.99462 8.35645 5.56919 0.000993 0.001393 0.000134
5.34460 8.53307 5.77589 -0.000706 0.005433 -0.000721
4.14285 10.59664 11.03062 0.006145 -0.006142 0.000104
3.32580 9.32816 10.30479 0.008158 -0.002865 0.004642
19.92367 12.45596 5.52091 0.001122 -0.002944 -0.001082
18.89845 12.83950 4.13503 -0.002162 -0.000689 -0.004153
16.19866 13.27668 5.64850 -0.003674 0.017637 -0.002171
18.91991 10.40524 7.56772 -0.004366 -0.000304 0.000502
17.17335 10.22668 7.83067 -0.010674 0.001936 -0.000577
17.98378 11.74867 8.26623 -0.008607 0.002074 -0.005077
19.14224 15.98943 7.81753 0.000246 -0.003599 -0.001030
20.36734 14.70536 7.68469 0.000138 -0.001627 -0.001139
18.73014 14.32310 8.26131 0.000286 0.000280 -0.001972
16.79349 15.80638 5.57207 -0.002824 -0.002143 0.000515
20.12280 16.29379 5.11519 0.001091 0.005168 0.000496
16.03256 9.03507 3.26525 -0.006215 -0.002963 -0.007321
18.33886 9.39972 2.53644 0.002198 0.007006 -0.004204
17.12737 5.37445 5.61487 0.003395 0.003863 -0.001918
15.42362 7.14535 5.34660 0.012580 -0.001768 -0.007500
19.75282 7.13324 6.18676 0.006612 0.006088 0.010309
19.59174 5.58262 4.30258 0.005163 0.019093 0.004775
21.10830 8.75068 4.41192 -0.017475 -0.039505 -0.020488
20.79637 7.99326 2.94522 -0.011895 -0.001697 0.087435
15.14530 5.98777 2.78116 -0.089282 0.055879 -0.090576
16.33484 4.81878 2.88510 0.075114 -0.103463 -0.087970
-----------------------------------------------------------------------------------
total drift: -0.008757 -0.006247 -0.010845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7247987865 eV
energy without entropy= -383.7669864125 energy(sigma->0) = -383.73886133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.955
8 0.673 0.961 0.316 1.950
9 0.673 0.966 0.276 1.915
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.981 0.236 1.895
16 0.679 0.980 0.240 1.898
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.198
21 1.243 2.946 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.188 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.965 2.230 0.014 3.208
28 0.974 2.197 0.006 3.177
29 0.959 2.244 0.013 3.217
30 0.962 2.241 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 348.639
User time (sec): 341.630
System time (sec): 7.009
Elapsed time (sec): 348.887
Maximum memory used (kb): 2941840.
Average memory used (kb): N/A
Minor page faults: 275838
Major page faults: 0
Voluntary context switches: 5413