./iterations/neb0_image03_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:55:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.466- 14 1.73 16 1.75 15 1.76
29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207665200 0.528241270 0.314036130
0.259629320 0.398101420 0.265189850
0.129435850 0.457019540 0.215282480
0.652515340 0.637560730 0.498643890
0.556040760 0.579886770 0.500105600
0.602594450 0.774699910 0.498526330
0.261588120 0.491257450 0.272277710
0.160995840 0.536717440 0.232979690
0.353109260 0.540518150 0.348367330
0.442160340 0.475922820 0.348841280
0.367441010 0.423338880 0.472676670
0.613067580 0.573784030 0.450758350
0.650199830 0.724258470 0.453820880
0.643291070 0.421124700 0.447109340
0.578449500 0.319595530 0.376679630
0.573247030 0.365592230 0.571367920
0.274169890 0.524305150 0.174428690
0.301630170 0.511508630 0.343115120
0.185515560 0.562543000 0.138753360
0.125667110 0.597859940 0.260006910
0.610657740 0.582040530 0.341031610
0.632781750 0.499047100 0.475046370
0.645934010 0.713448490 0.343276200
0.697748570 0.765603920 0.469473880
0.387839160 0.477555910 0.389911600
0.338303990 0.461117940 0.558103050
0.464040570 0.555594190 0.354951640
0.598024430 0.369009250 0.465521030
0.608604100 0.384417240 0.658796380
0.613429960 0.257071050 0.339404410
0.196080980 0.499622860 0.372478870
0.215536570 0.579063690 0.338177280
0.248686230 0.544476630 0.143636190
0.254489840 0.375077370 0.330998040
0.291353370 0.379024940 0.238454600
0.232875300 0.380968230 0.220523470
0.102928130 0.463224190 0.165228090
0.113900040 0.439271400 0.277483710
0.151853490 0.417210090 0.191674320
0.166995640 0.585641960 0.095595010
0.097267780 0.585511760 0.286033320
0.369453100 0.560422890 0.258498500
0.351939740 0.599263980 0.409297750
0.466263960 0.423622550 0.401600290
0.444357340 0.458633490 0.252287380
0.335964670 0.374187120 0.432428410
0.406906130 0.389078590 0.511977890
0.306686790 0.477639830 0.547175580
0.354293630 0.491556330 0.602099260
0.487074360 0.570635080 0.309361210
0.469914880 0.577881960 0.414762370
0.648391100 0.639128430 0.571730180
0.686576220 0.618848470 0.486190450
0.623051270 0.624397660 0.319241220
0.556104640 0.569991500 0.572128710
0.534118070 0.542892780 0.468208470
0.541531450 0.629832280 0.489003710
0.601809810 0.825114260 0.469103410
0.604620430 0.780219070 0.571480540
0.570502660 0.750544030 0.483323780
0.653888370 0.750892090 0.305311450
0.698115580 0.800632230 0.514051280
0.654875760 0.416085780 0.350380000
0.682539350 0.400760290 0.501964130
0.536671890 0.287758930 0.409577890
0.570265410 0.362599720 0.297128990
0.536135980 0.415002840 0.578011970
0.556148220 0.296170440 0.583479710
0.615111000 0.432999560 0.673619010
0.635566310 0.355302710 0.671830900
0.638062060 0.268103120 0.295165070
0.622992820 0.219270110 0.380622360
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)
0.20766520 0.52824127 0.31403613
0.25962932 0.39810142 0.26518985
0.12943585 0.45701954 0.21528248
0.65251534 0.63756073 0.49864389
0.55604076 0.57988677 0.50010560
0.60259445 0.77469991 0.49852633
0.26158812 0.49125745 0.27227771
0.16099584 0.53671744 0.23297969
0.35310926 0.54051815 0.34836733
0.44216034 0.47592282 0.34884128
0.36744101 0.42333888 0.47267667
0.61306758 0.57378403 0.45075835
0.65019983 0.72425847 0.45382088
0.64329107 0.42112470 0.44710934
0.57844950 0.31959553 0.37667963
0.57324703 0.36559223 0.57136792
0.27416989 0.52430515 0.17442869
0.30163017 0.51150863 0.34311512
0.18551556 0.56254300 0.13875336
0.12566711 0.59785994 0.26000691
0.61065774 0.58204053 0.34103161
0.63278175 0.49904710 0.47504637
0.64593401 0.71344849 0.34327620
0.69774857 0.76560392 0.46947388
0.38783916 0.47755591 0.38991160
0.33830399 0.46111794 0.55810305
0.46404057 0.55559419 0.35495164
0.59802443 0.36900925 0.46552103
0.60860410 0.38441724 0.65879638
0.61342996 0.25707105 0.33940441
0.19608098 0.49962286 0.37247887
0.21553657 0.57906369 0.33817728
0.24868623 0.54447663 0.14363619
0.25448984 0.37507737 0.33099804
0.29135337 0.37902494 0.23845460
0.23287530 0.38096823 0.22052347
0.10292813 0.46322419 0.16522809
0.11390004 0.43927140 0.27748371
0.15185349 0.41721009 0.19167432
0.16699564 0.58564196 0.09559501
0.09726778 0.58551176 0.28603332
0.36945310 0.56042289 0.25849850
0.35193974 0.59926398 0.40929775
0.46626396 0.42362255 0.40160029
0.44435734 0.45863349 0.25228738
0.33596467 0.37418712 0.43242841
0.40690613 0.38907859 0.51197789
0.30668679 0.47763983 0.54717558
0.35429363 0.49155633 0.60209926
0.48707436 0.57063508 0.30936121
0.46991488 0.57788196 0.41476237
0.64839110 0.63912843 0.57173018
0.68657622 0.61884847 0.48619045
0.62305127 0.62439766 0.31924122
0.55610464 0.56999150 0.57212871
0.53411807 0.54289278 0.46820847
0.54153145 0.62983228 0.48900371
0.60180981 0.82511426 0.46910341
0.60462043 0.78021907 0.57148054
0.57050266 0.75054403 0.48332378
0.65388837 0.75089209 0.30531145
0.69811558 0.80063223 0.51405128
0.65487576 0.41608578 0.35038000
0.68253935 0.40076029 0.50196413
0.53667189 0.28775893 0.40957789
0.57026541 0.36259972 0.29712899
0.53613598 0.41500284 0.57801197
0.55614822 0.29617044 0.58347971
0.61511100 0.43299956 0.67361901
0.63556631 0.35530271 0.67183090
0.63806206 0.26810312 0.29516507
0.62299282 0.21927011 0.38062236
position of ions in cartesian coordinates (Angst):
6.22995600 10.56482540 4.71054195
7.78887960 7.96202840 3.97784775
3.88307550 9.14039080 3.22923720
19.57546020 12.75121460 7.47965835
16.68122280 11.59773540 7.50158400
18.07783350 15.49399820 7.47789495
7.84764360 9.82514900 4.08416565
4.82987520 10.73434880 3.49469535
10.59327780 10.81036300 5.22550995
13.26481020 9.51845640 5.23261920
11.02323030 8.46677760 7.09015005
18.39202740 11.47568060 6.76137525
19.50599490 14.48516940 6.80731320
19.29873210 8.42249400 6.70664010
17.35348500 6.39191060 5.65019445
17.19741090 7.31184460 8.57051880
8.22509670 10.48610300 2.61643035
9.04890510 10.23017260 5.14672680
5.56546680 11.25086000 2.08130040
3.77001330 11.95719880 3.90010365
18.31973220 11.64081060 5.11547415
18.98345250 9.98094200 7.12569555
19.37802030 14.26896980 5.14914300
20.93245710 15.31207840 7.04210820
11.63517480 9.55111820 5.84867400
10.14911970 9.22235880 8.37154575
13.92121710 11.11188380 5.32427460
17.94073290 7.38018500 6.98281545
18.25812300 7.68834480 9.88194570
18.40289880 5.14142100 5.09106615
5.88242940 9.99245720 5.58718305
6.46609710 11.58127380 5.07265920
7.46058690 10.88953260 2.15454285
7.63469520 7.50154740 4.96497060
8.74060110 7.58049880 3.57681900
6.98625900 7.61936460 3.30785205
3.08784390 9.26448380 2.47842135
3.41700120 8.78542800 4.16225565
4.55560470 8.34420180 2.87511480
5.00986920 11.71283920 1.43392515
2.91803340 11.71023520 4.29049980
11.08359300 11.20845780 3.87747750
10.55819220 11.98527960 6.13946625
13.98791880 8.47245100 6.02400435
13.33072020 9.17266980 3.78431070
10.07894010 7.48374240 6.48642615
12.20718390 7.78157180 7.67966835
9.20060370 9.55279660 8.20763370
10.62880890 9.83112660 9.03148890
14.61223080 11.41270160 4.64041815
14.09744640 11.55763920 6.22143555
19.45173300 12.78256860 8.57595270
20.59728660 12.37696940 7.29285675
18.69153810 12.48795320 4.78861830
16.68313920 11.39983000 8.58193065
16.02354210 10.85785560 7.02312705
16.24594350 12.59664560 7.33505565
18.05429430 16.50228520 7.03655115
18.13861290 15.60438140 8.57220810
17.11507980 15.01088060 7.24985670
19.61665110 15.01784180 4.57967175
20.94346740 16.01264460 7.71076920
19.64627280 8.32171560 5.25570000
20.47618050 8.01520580 7.52946195
16.10015670 5.75517860 6.14366835
17.10796230 7.25199440 4.45693485
16.08407940 8.30005680 8.67017955
16.68444660 5.92340880 8.75219565
18.45333000 8.65999120 10.10428515
19.06698930 7.10605420 10.07746350
19.14186180 5.36206240 4.42747605
18.68978460 4.38540220 5.70933540
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448958E+04 (-0.4419602E+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 = 14194.83799388
-Hartree energ DENC = -19712.86780596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85994883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00234063
eigenvalues EBANDS = -1102.72455822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.95787135 eV
energy without entropy = 1448.95553072 energy(sigma->0) = 1448.95709114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224194E+04 (-0.1148343E+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 = 14194.83799388
-Hartree energ DENC = -19712.86780596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85994883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03687462
eigenvalues EBANDS = -2326.95274867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.76421489 eV
energy without entropy = 224.72734027 energy(sigma->0) = 224.75192335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872535E+03 (-0.5836579E+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 = 14194.83799388
-Hartree energ DENC = -19712.86780596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85994883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02703401
eigenvalues EBANDS = -2914.19636958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.48924663 eV
energy without entropy = -362.51628064 energy(sigma->0) = -362.49825796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7091517E+02 (-0.7068560E+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 = 14194.83799388
-Hartree energ DENC = -19712.86780596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85994883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936031
eigenvalues EBANDS = -2985.12386689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40441764 eV
energy without entropy = -433.44377795 energy(sigma->0) = -433.41753774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590522E+01 (-0.1587805E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2862393 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -19712.86780596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85994883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959540
eigenvalues EBANDS = -2986.71462392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99493958 eV
energy without entropy = -435.03453498 energy(sigma->0) = -435.00813805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593773E+02 (-0.1479734E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3918143 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20141.52946052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16237862
PAW double counting = 10122.79664023 -9977.30549853
entropy T*S EENTRO = 0.05118237
eigenvalues EBANDS = -2532.31215430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05721265 eV
energy without entropy = -389.10839502 energy(sigma->0) = -389.07427344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462083E+01 (-0.1319579E+01)
number of electron 184.0000002 magnetization
augmentation part 6.1015523 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20284.32831698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36365337
PAW double counting = 15016.23953321 -14871.47005591
entropy T*S EENTRO = 0.03684066
eigenvalues EBANDS = -2393.51648377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59512994 eV
energy without entropy = -385.63197060 energy(sigma->0) = -385.60741016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471720E+01 (-0.1852254E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1935581 magnetization
Broyden mixing:
rms(total) = 0.43320E+00 rms(broyden)= 0.43312E+00
rms(prec ) = 0.45349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.2271 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20357.59980647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36651047
PAW double counting = 17244.57151562 -17100.01511493
entropy T*S EENTRO = 0.05309547
eigenvalues EBANDS = -2322.57930999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12341035 eV
energy without entropy = -384.17650582 energy(sigma->0) = -384.14110884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5316489E+00 (-0.8734820E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1721633 magnetization
Broyden mixing:
rms(total) = 0.11413E+00 rms(broyden)= 0.11398E+00
rms(prec ) = 0.13369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
2.3221 1.0608 1.0608 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20438.25334708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36271921
PAW double counting = 18856.06184742 -18711.79458791
entropy T*S EENTRO = 0.02519226
eigenvalues EBANDS = -2245.07328481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59176144 eV
energy without entropy = -383.61695370 energy(sigma->0) = -383.60015886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6944833E-01 (-0.1956522E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1581792 magnetization
Broyden mixing:
rms(total) = 0.92169E-01 rms(broyden)= 0.92064E-01
rms(prec ) = 0.10841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.2992 1.1619 0.9122 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20460.03674104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06227620
PAW double counting = 19008.20600141 -18863.93093712
entropy T*S EENTRO = 0.02940071
eigenvalues EBANDS = -2223.93201275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52231311 eV
energy without entropy = -383.55171382 energy(sigma->0) = -383.53211335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2055270E-01 (-0.1507449E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1549367 magnetization
Broyden mixing:
rms(total) = 0.78633E-01 rms(broyden)= 0.78478E-01
rms(prec ) = 0.94885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
2.1889 1.5950 1.1124 1.1124 0.8650 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20468.76017340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20247762
PAW double counting = 18999.01106093 -18854.69810373
entropy T*S EENTRO = 0.03637398
eigenvalues EBANDS = -2215.37309529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50176041 eV
energy without entropy = -383.53813439 energy(sigma->0) = -383.51388507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3807990E-01 (-0.6760888E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1579345 magnetization
Broyden mixing:
rms(total) = 0.44726E-01 rms(broyden)= 0.44640E-01
rms(prec ) = 0.58725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2556 2.2556 1.0854 1.0854 0.8197 0.8197 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20485.62776474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46564445
PAW double counting = 18976.11980074 -18831.73978213
entropy T*S EENTRO = 0.04532926
eigenvalues EBANDS = -2198.80660756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46368051 eV
energy without entropy = -383.50900977 energy(sigma->0) = -383.47879027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1527030E-01 (-0.1891418E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1539280 magnetization
Broyden mixing:
rms(total) = 0.32581E-01 rms(broyden)= 0.32550E-01
rms(prec ) = 0.44126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.4006 2.4006 1.1378 1.1378 0.8730 0.9040 0.9040 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20501.90869290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75979225
PAW double counting = 18970.57328341 -18826.16008411
entropy T*S EENTRO = 0.04968163
eigenvalues EBANDS = -2182.84208997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44841021 eV
energy without entropy = -383.49809184 energy(sigma->0) = -383.46497076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3218360E-02 (-0.1396419E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1511756 magnetization
Broyden mixing:
rms(total) = 0.22862E-01 rms(broyden)= 0.22842E-01
rms(prec ) = 0.32170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.5941 2.5941 1.1454 1.1454 1.0212 1.0212 0.8362 0.8362 0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20513.41108794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91900336
PAW double counting = 18955.48939629 -18811.05900023
entropy T*S EENTRO = 0.04981421
eigenvalues EBANDS = -2171.51301701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44519185 eV
energy without entropy = -383.49500606 energy(sigma->0) = -383.46179659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2917262E-02 (-0.6645922E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1495665 magnetization
Broyden mixing:
rms(total) = 0.17374E-01 rms(broyden)= 0.17348E-01
rms(prec ) = 0.24280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.8583 2.6170 1.1200 1.1200 1.0448 1.0448 0.9141 0.9013 0.9013 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20524.04577105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05966237
PAW double counting = 18942.73941610 -18798.29492342
entropy T*S EENTRO = 0.04952330
eigenvalues EBANDS = -2161.03571590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44810911 eV
energy without entropy = -383.49763241 energy(sigma->0) = -383.46461688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5998894E-02 (-0.7226131E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1488244 magnetization
Broyden mixing:
rms(total) = 0.26678E-01 rms(broyden)= 0.26611E-01
rms(prec ) = 0.31782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.0110 2.6123 1.3089 1.3089 1.0380 1.0380 0.8881 0.8881 0.8368 0.3943
0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20531.03310501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13422609
PAW double counting = 18935.32884116 -18790.87707619
entropy T*S EENTRO = 0.04998168
eigenvalues EBANDS = -2154.13667521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45410801 eV
energy without entropy = -383.50408968 energy(sigma->0) = -383.47076857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4015523E-02 (-0.7869271E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1494409 magnetization
Broyden mixing:
rms(total) = 0.13946E-01 rms(broyden)= 0.13842E-01
rms(prec ) = 0.18456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
3.6531 2.4579 1.1878 1.1878 1.2001 1.1688 1.1688 0.8186 0.8186 0.7914
0.3949 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20534.56894578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15612699
PAW double counting = 18927.87097162 -18783.41583087
entropy T*S EENTRO = 0.05014055
eigenvalues EBANDS = -2150.63028552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45812353 eV
energy without entropy = -383.50826408 energy(sigma->0) = -383.47483705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7033816E-02 (-0.3926664E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1487772 magnetization
Broyden mixing:
rms(total) = 0.20929E-01 rms(broyden)= 0.20864E-01
rms(prec ) = 0.24592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
3.6324 2.4863 1.5000 1.5000 1.0181 1.0181 1.0047 1.0047 0.7648 0.7648
0.5312 0.3954 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20540.56798251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20769637
PAW double counting = 18922.25890191 -18777.79905646
entropy T*S EENTRO = 0.04865484
eigenvalues EBANDS = -2144.69307097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46515735 eV
energy without entropy = -383.51381219 energy(sigma->0) = -383.48137563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4268429E-02 (-0.1670071E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1491956 magnetization
Broyden mixing:
rms(total) = 0.77917E-02 rms(broyden)= 0.76970E-02
rms(prec ) = 0.10405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
5.1196 2.4267 2.4267 1.2803 1.2803 0.9320 0.9320 1.0237 1.0121 0.9110
0.9110 0.3964 0.3859 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20542.29572827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21275777
PAW double counting = 18922.38351174 -18777.92406678
entropy T*S EENTRO = 0.04993797
eigenvalues EBANDS = -2142.97553768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46942578 eV
energy without entropy = -383.51936375 energy(sigma->0) = -383.48607177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1190435E-01 (-0.1867762E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1486623 magnetization
Broyden mixing:
rms(total) = 0.69897E-02 rms(broyden)= 0.69847E-02
rms(prec ) = 0.79905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
5.5719 2.6906 2.2658 1.3633 1.3633 1.3861 1.0348 1.0348 0.9448 0.8508
0.8508 0.6876 0.3938 0.4193 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20549.07880564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24554775
PAW double counting = 18920.50076219 -18776.03929124
entropy T*S EENTRO = 0.04985326
eigenvalues EBANDS = -2136.23909592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48133013 eV
energy without entropy = -383.53118338 energy(sigma->0) = -383.49794788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5195667E-02 (-0.8881038E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1488737 magnetization
Broyden mixing:
rms(total) = 0.42715E-02 rms(broyden)= 0.42414E-02
rms(prec ) = 0.50057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
6.2430 2.7420 2.3649 1.4611 1.4611 1.3396 1.0534 1.0534 0.8923 0.8923
0.8252 0.8252 0.5404 0.3941 0.4316 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20550.28943731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23892408
PAW double counting = 18918.46120660 -18773.99890712
entropy T*S EENTRO = 0.04949988
eigenvalues EBANDS = -2135.02751140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48652579 eV
energy without entropy = -383.53602567 energy(sigma->0) = -383.50302575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3229705E-02 (-0.2088394E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1486044 magnetization
Broyden mixing:
rms(total) = 0.58470E-02 rms(broyden)= 0.58398E-02
rms(prec ) = 0.65039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
6.6250 3.0511 2.3719 1.6007 1.3487 1.3487 1.0909 1.0909 1.0169 1.0169
0.7918 0.7918 0.7595 0.7595 0.3939 0.4189 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.03824819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23862529
PAW double counting = 18921.10816433 -18776.64597559
entropy T*S EENTRO = 0.04966169
eigenvalues EBANDS = -2134.28168251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48975550 eV
energy without entropy = -383.53941719 energy(sigma->0) = -383.50630940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3175715E-02 (-0.1655014E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1485883 magnetization
Broyden mixing:
rms(total) = 0.27627E-02 rms(broyden)= 0.27532E-02
rms(prec ) = 0.32179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
7.3545 3.5351 2.2063 2.2063 1.4068 1.2386 1.2386 1.1293 1.1293 1.0418
0.8707 0.8707 0.7841 0.7841 0.7029 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.48304992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23275006
PAW double counting = 18924.31895815 -18779.85662536
entropy T*S EENTRO = 0.04978883
eigenvalues EBANDS = -2133.83445245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49293121 eV
energy without entropy = -383.54272004 energy(sigma->0) = -383.50952749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2492835E-02 (-0.1508787E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1485698 magnetization
Broyden mixing:
rms(total) = 0.96081E-03 rms(broyden)= 0.95024E-03
rms(prec ) = 0.11764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
7.5827 3.8705 2.4015 2.4015 1.2184 1.2184 1.2706 1.2706 1.2184 1.2184
0.8847 0.8847 0.7874 0.7874 0.7949 0.7949 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.79195635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22765769
PAW double counting = 18926.01145046 -18781.54876684
entropy T*S EENTRO = 0.04968121
eigenvalues EBANDS = -2133.52318968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49542405 eV
energy without entropy = -383.54510526 energy(sigma->0) = -383.51198445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9234925E-03 (-0.3243187E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1485008 magnetization
Broyden mixing:
rms(total) = 0.79845E-03 rms(broyden)= 0.79442E-03
rms(prec ) = 0.94321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
7.8814 4.2187 2.4779 2.4779 1.5565 1.5565 1.2877 1.2877 1.1658 1.1658
0.8966 0.8966 0.9272 0.7997 0.7997 0.7398 0.7398 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.85657950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22611506
PAW double counting = 18926.23396929 -18781.77133012
entropy T*S EENTRO = 0.04963443
eigenvalues EBANDS = -2133.45785619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49634754 eV
energy without entropy = -383.54598197 energy(sigma->0) = -383.51289235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5437165E-03 (-0.1665069E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1484465 magnetization
Broyden mixing:
rms(total) = 0.57972E-03 rms(broyden)= 0.57959E-03
rms(prec ) = 0.67366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
7.9975 4.6805 2.5110 2.5110 1.5723 1.5723 1.1808 1.1808 1.2820 1.2820
0.9079 0.9079 0.9763 0.8100 0.8100 0.8717 0.8717 0.8215 0.3939 0.4190
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.90352855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22529891
PAW double counting = 18925.99943013 -18781.53695166
entropy T*S EENTRO = 0.04964104
eigenvalues EBANDS = -2133.41048059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49689126 eV
energy without entropy = -383.54653229 energy(sigma->0) = -383.51343827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2818184E-03 (-0.8678162E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484439 magnetization
Broyden mixing:
rms(total) = 0.36047E-03 rms(broyden)= 0.35974E-03
rms(prec ) = 0.43250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
8.3215 5.3218 2.6223 2.6223 1.8152 1.8152 1.2891 1.2891 1.3264 1.1958
1.1958 0.9068 0.9068 0.9421 0.9421 0.8177 0.8177 0.7629 0.7629 0.3939
0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.92471763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22517523
PAW double counting = 18926.14708265 -18781.68468040
entropy T*S EENTRO = 0.04965933
eigenvalues EBANDS = -2133.38939172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49717308 eV
energy without entropy = -383.54683241 energy(sigma->0) = -383.51372619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2026062E-03 (-0.9713062E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484728 magnetization
Broyden mixing:
rms(total) = 0.43683E-03 rms(broyden)= 0.43641E-03
rms(prec ) = 0.47981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
8.4669 5.4799 2.9501 2.4657 2.0496 1.7889 1.1823 1.1823 1.2307 1.2307
1.1286 1.1286 1.1258 0.8933 0.8933 0.9133 0.8018 0.8018 0.7638 0.7638
0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.94034001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22480528
PAW double counting = 18925.89302986 -18781.43062808
entropy T*S EENTRO = 0.04966488
eigenvalues EBANDS = -2133.37360708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49737568 eV
energy without entropy = -383.54704056 energy(sigma->0) = -383.51393064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5122019E-04 (-0.1882346E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484678 magnetization
Broyden mixing:
rms(total) = 0.14882E-03 rms(broyden)= 0.14747E-03
rms(prec ) = 0.17893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.5352 5.6950 3.1229 2.4287 2.0588 2.0588 1.3587 1.3587 1.3143 1.3143
1.1778 1.1270 1.1270 0.9007 0.9007 0.8089 0.8089 0.9090 0.7875 0.7554
0.7554 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.95266068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22497639
PAW double counting = 18925.75657469 -18781.29420103
entropy T*S EENTRO = 0.04965353
eigenvalues EBANDS = -2133.36146927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49742690 eV
energy without entropy = -383.54708043 energy(sigma->0) = -383.51397808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4688034E-04 (-0.3191529E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484374 magnetization
Broyden mixing:
rms(total) = 0.27310E-03 rms(broyden)= 0.27289E-03
rms(prec ) = 0.28871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
8.6389 6.0914 3.5005 2.4744 2.2245 2.2245 1.3113 1.3113 1.0552 1.0552
1.1216 1.1216 1.2358 1.0937 0.8932 0.8932 0.9606 0.9606 0.8084 0.8084
0.7670 0.7670 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.96008245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22502885
PAW double counting = 18925.69391839 -18781.23154683
entropy T*S EENTRO = 0.04965831
eigenvalues EBANDS = -2133.35414952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49747378 eV
energy without entropy = -383.54713209 energy(sigma->0) = -383.51402655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2655583E-04 (-0.1079351E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484488 magnetization
Broyden mixing:
rms(total) = 0.13346E-03 rms(broyden)= 0.13340E-03
rms(prec ) = 0.14555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6879
8.7285 6.1502 3.7209 2.3998 2.2772 2.2772 1.0660 1.0660 1.3314 1.3314
1.2126 1.2126 1.2703 1.0413 1.0413 0.9032 0.9032 0.9462 0.8083 0.8083
0.8013 0.7560 0.7560 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.96487051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22484654
PAW double counting = 18925.59088357 -18781.12845777
entropy T*S EENTRO = 0.04966140
eigenvalues EBANDS = -2133.34926303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49750034 eV
energy without entropy = -383.54716174 energy(sigma->0) = -383.51405414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1057071E-04 (-0.1224079E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1484748 magnetization
Broyden mixing:
rms(total) = 0.11483E-03 rms(broyden)= 0.11465E-03
rms(prec ) = 0.12283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
8.7278 6.4203 4.0574 2.6307 2.3563 2.0201 1.7522 1.2325 1.2325 0.9698
0.9698 1.1937 1.1937 1.2117 1.1924 1.1924 0.8956 0.8956 0.8048 0.8048
0.8395 0.8395 0.7719 0.7719 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.96674268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22478276
PAW double counting = 18925.55876703 -18781.09630785
entropy T*S EENTRO = 0.04965701
eigenvalues EBANDS = -2133.34736664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49751091 eV
energy without entropy = -383.54716792 energy(sigma->0) = -383.51406324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1145542E-04 (-0.3896317E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1484743 magnetization
Broyden mixing:
rms(total) = 0.80951E-04 rms(broyden)= 0.80870E-04
rms(prec ) = 0.89716E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
8.8424 6.7776 4.3856 2.7232 2.5019 2.0505 2.0505 1.2462 1.2462 1.2990
1.2990 0.9728 0.9728 1.2068 1.1016 1.1016 0.9007 0.9007 0.8108 0.8108
0.9086 0.8605 0.8605 0.7694 0.7694 0.3939 0.4190 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.97121613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22483526
PAW double counting = 18925.56636117 -18781.10392526
entropy T*S EENTRO = 0.04966061
eigenvalues EBANDS = -2133.34293747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49752236 eV
energy without entropy = -383.54718297 energy(sigma->0) = -383.51407590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5998261E-05 (-0.2954003E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1484743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.83799388
-Hartree energ DENC = -20551.97492937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22488966
PAW double counting = 18925.58558915 -18781.12316901
entropy T*S EENTRO = 0.04965838
eigenvalues EBANDS = -2133.33926665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49752836 eV
energy without entropy = -383.54718674 energy(sigma->0) = -383.51408116
--------------------------------------------------------------------------------------------------------
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 -57.5846 2 -57.4209 3 -57.9693 4 -57.6515 5 -57.5665
6 -58.0281 7 -93.0657 8 -93.5239 9 -93.0511 10 -92.7819
11 -92.7733 12 -93.1793 13 -93.5811 14 -93.1312 15 -92.8330
16 -92.7937 17 -79.3651 18 -79.7080 19 -80.4370 20 -80.2446
21 -79.5115 22 -79.8047 23 -80.4998 24 -80.3106 25 -71.9768
26 -72.2230 27 -72.2478 28 -71.9401 29 -72.1544 30 -72.3253
31 -41.7063 32 -41.6091 33 -43.4122 34 -41.2194 35 -41.1715
36 -41.2828 37 -41.7677 38 -41.7999 39 -41.7339 40 -44.7604
41 -44.6875 42 -39.7583 43 -39.7512 44 -39.6924 45 -39.7788
46 -39.7228 47 -39.8001 48 -42.9161 49 -42.9315 50 -42.9121
51 -42.9692 52 -41.7701 53 -41.6863 54 -43.5373 55 -41.3992
56 -41.3332 57 -41.4665 58 -41.8218 59 -41.8509 60 -41.7952
61 -44.8196 62 -44.7586 63 -39.9177 64 -39.8208 65 -39.8599
66 -39.8293 67 -39.7420 68 -39.8062 69 -42.9145 70 -42.9231
71 -43.0354 72 -43.0502
E-fermi : -5.1842 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -25.0115 2.00000
3 -24.5269 2.00000
4 -24.4517 2.00000
5 -24.1542 2.00000
6 -24.0583 2.00000
7 -23.6450 2.00000
8 -23.5261 2.00000
9 -20.5188 2.00000
10 -20.5153 2.00000
11 -20.3246 2.00000
12 -20.3224 2.00000
13 -19.5572 2.00000
14 -19.5396 2.00000
15 -17.3000 2.00000
16 -17.2297 2.00000
17 -16.8116 2.00000
18 -16.7016 2.00000
19 -16.4079 2.00000
20 -16.2767 2.00000
21 -13.7151 2.00000
22 -13.5948 2.00000
23 -13.3725 2.00000
24 -13.2318 2.00000
25 -12.8130 2.00000
26 -12.7645 2.00000
27 -12.5711 2.00000
28 -12.5142 2.00000
29 -12.2677 2.00000
30 -12.1392 2.00000
31 -11.7008 2.00000
32 -11.6261 2.00000
33 -11.4425 2.00000
34 -11.3454 2.00000
35 -11.3152 2.00000
36 -11.2962 2.00000
37 -10.5595 2.00000
38 -10.5187 2.00000
39 -10.2487 2.00000
40 -10.1767 2.00000
41 -10.0132 2.00000
42 -9.9250 2.00000
43 -9.8571 2.00000
44 -9.7858 2.00000
45 -9.6592 2.00000
46 -9.6367 2.00000
47 -9.5530 2.00000
48 -9.5075 2.00000
49 -9.4543 2.00000
50 -9.3912 2.00000
51 -9.2811 2.00000
52 -9.1808 2.00000
53 -9.1563 2.00000
54 -9.0998 2.00000
55 -9.0804 2.00000
56 -8.9458 2.00000
57 -8.8067 2.00000
58 -8.7197 2.00000
59 -8.6434 2.00000
60 -8.6278 2.00000
61 -8.4773 2.00000
62 -8.4457 2.00000
63 -8.2247 2.00000
64 -8.1854 2.00000
65 -8.1080 2.00000
66 -8.0736 2.00000
67 -7.9279 2.00000
68 -7.9270 2.00000
69 -7.8607 2.00000
70 -7.7929 2.00000
71 -7.5404 2.00000
72 -7.4663 2.00000
73 -7.4383 2.00000
74 -7.3510 2.00000
75 -7.1981 2.00000
76 -7.1136 2.00000
77 -7.0719 2.00000
78 -7.0368 2.00000
79 -6.8769 2.00000
80 -6.8534 2.00000
81 -6.7701 2.00000
82 -6.7337 2.00000
83 -6.7090 2.00000
84 -6.5642 2.00000
85 -6.0975 2.00000
86 -6.0456 2.00000
87 -5.9527 2.00000
88 -5.8964 2.00001
89 -5.3933 2.05849
90 -5.3814 2.04729
91 -5.3474 1.98806
92 -5.3204 1.90615
93 -0.8347 -0.00000
94 -0.7646 -0.00000
95 -0.3720 -0.00000
96 -0.3238 -0.00000
97 -0.2003 -0.00000
98 -0.1081 -0.00000
99 -0.0513 -0.00000
100 -0.0270 -0.00000
101 0.1457 0.00000
102 0.2470 0.00000
103 0.2864 0.00000
104 0.3415 0.00000
105 0.3818 0.00000
106 0.4076 0.00000
107 0.5215 0.00000
108 0.5290 0.00000
109 0.5528 0.00000
110 0.6093 0.00000
111 0.6439 0.00000
112 0.6659 0.00000
113 0.6783 0.00000
114 0.7032 0.00000
115 0.7525 0.00000
116 0.7749 0.00000
117 0.8034 0.00000
118 0.8199 0.00000
119 0.8364 0.00000
120 0.8519 0.00000
121 0.9077 0.00000
122 0.9235 0.00000
123 0.9271 0.00000
124 1.0464 0.00000
125 1.0563 0.00000
126 1.0839 0.00000
127 1.0974 0.00000
128 1.1156 0.00000
129 1.1601 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.70802 3841.65485 5329.46227 626.35791 -454.66349 1360.52949
Hartree 7007.72919 5973.07092 7571.17322 527.02613 -382.17784 1314.44586
E(xc) -723.85460 -724.11677 -723.92373 0.27793 -0.29619 -0.06845
Local -14023.06584-11803.61841-14867.94760 -1145.45869 815.15748 -2676.97555
n-local -65.32153 -62.99180 -64.70736 -0.03416 -0.32028 -1.60678
augment 10.96267 10.20065 10.07500 -0.35973 1.46437 -0.03911
Kinetic 2746.25083 2742.17232 2721.97051 -7.57780 20.79303 3.59325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8285119 -10.8654938 -11.1349403 0.2316106 -0.0429267 -0.1212903
in kB -1.9276885 -1.9342720 -1.9822388 0.0412312 -0.0076418 -0.0215921
external PRESSURE = -1.9480664 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.310E+02 -.107E+03 -.953E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.328E+01 0.860E-04 -.326E-04 0.701E-04
0.551E+02 0.182E+03 0.276E+02 -.548E+02 -.179E+03 -.274E+02 -.306E+00 -.305E+01 -.255E+00 0.115E-03 0.159E-04 0.600E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.164E+01 -.259E+01 -.252E+00 0.655E-04 0.288E-04 0.245E-04
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.269E+01 -.145E+00 0.258E+01 -.576E-04 0.448E-04 0.375E-04
0.775E+02 -.576E+02 -.913E+02 -.746E+02 0.570E+02 0.901E+02 -.284E+01 0.643E+00 0.122E+01 -.227E-03 0.756E-04 -.417E-05
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.147E+03 0.620E+02 -.223E+01 0.166E+01 0.125E+01 -.553E-04 -.980E-04 0.648E-04
0.817E+02 0.546E+02 -.170E+01 -.839E+02 -.564E+02 0.794E-01 0.220E+01 0.183E+01 0.160E+01 0.188E-03 -.310E-05 0.158E-03
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.144E+00 0.286E+01 -.162E+01 0.642E-04 -.620E-04 0.508E-04
-.263E+02 -.159E+03 0.262E+02 0.279E+02 0.162E+03 -.274E+02 -.165E+01 -.252E+01 0.120E+01 0.245E-03 -.263E-03 0.176E-03
-.517E+02 0.955E+02 0.757E+02 0.533E+02 -.965E+02 -.766E+02 -.159E+01 0.884E+00 0.936E+00 -.331E-03 0.277E-03 0.151E-03
0.142E+02 0.162E+03 -.753E+02 -.144E+02 -.164E+03 0.767E+02 0.196E+00 0.219E+01 -.138E+01 -.166E-04 0.368E-03 -.817E-04
-.312E+02 -.496E+02 -.465E+02 0.295E+02 0.523E+02 0.470E+02 0.172E+01 -.277E+01 -.494E+00 -.111E-03 0.877E-04 0.897E-05
-.400E+02 -.881E+02 -.562E+02 0.379E+02 0.877E+02 0.588E+02 0.200E+01 0.353E+00 -.266E+01 -.462E-04 -.352E-04 0.195E-04
-.206E+03 0.101E+03 0.506E+02 0.208E+03 -.104E+03 -.520E+02 -.190E+01 0.226E+01 0.147E+01 0.262E-03 0.440E-03 0.197E-03
0.553E+02 0.986E+02 0.869E+02 -.572E+02 -.991E+02 -.886E+02 0.182E+01 0.609E+00 0.177E+01 -.758E-03 0.591E-03 0.979E-04
0.777E+02 0.110E+03 -.101E+03 -.791E+02 -.110E+03 0.103E+03 0.150E+01 0.236E+00 -.151E+01 0.264E-04 0.160E-03 0.733E-03
-.889E+02 -.649E+02 0.261E+03 0.125E+03 0.622E+02 -.271E+03 -.360E+02 0.274E+01 0.104E+02 0.129E-03 -.605E-04 0.107E-03
0.718E+02 -.557E+02 -.103E+03 -.787E+02 0.528E+02 0.121E+03 0.685E+01 0.293E+01 -.176E+02 0.388E-03 -.964E-04 0.219E-03
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.597E-04 -.810E-04 0.231E-04
0.231E+03 -.228E+03 -.518E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 0.751E-04 -.101E-03 0.103E-03
-.292E+02 0.232E+02 0.291E+03 0.139E+02 -.519E+02 -.310E+03 0.152E+02 0.288E+02 0.186E+02 -.156E-03 0.158E-03 -.860E-04
-.202E+03 0.457E+02 -.836E+02 0.207E+03 -.439E+02 0.984E+02 -.540E+01 -.175E+01 -.148E+02 0.276E-04 0.368E-03 0.192E-03
-.837E+02 -.118E+03 0.250E+03 0.731E+02 0.852E+02 -.255E+03 0.106E+02 0.328E+02 0.556E+01 -.511E-04 -.580E-04 -.752E-04
-.307E+03 -.171E+03 -.281E+02 0.334E+03 0.157E+03 0.470E+01 -.264E+02 0.139E+02 0.234E+02 -.725E-04 -.128E-03 0.194E-04
-.990E+01 0.493E+02 -.612E+01 0.977E+01 -.510E+02 0.653E+01 0.104E+00 0.162E+01 -.397E+00 0.105E-03 0.157E-03 0.124E-03
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.114E+01 0.153E+02 -.311E+01 0.870E-04 0.338E-04 -.170E-03
0.424E+01 -.120E+03 0.664E+02 -.180E+02 0.121E+03 -.711E+02 0.137E+02 -.117E+00 0.468E+01 -.549E-03 -.501E-05 -.541E-04
-.360E+02 0.128E+03 0.386E+00 0.350E+02 -.128E+03 -.172E+00 0.997E+00 0.680E+00 -.398E+00 -.164E-03 0.551E-03 0.703E-03
-.648E+02 0.782E+02 -.210E+03 0.513E+02 -.835E+02 0.215E+03 0.133E+02 0.530E+01 -.597E+01 -.124E-03 0.101E-03 0.521E-03
-.713E+02 0.182E+03 0.997E+02 0.575E+02 -.183E+03 -.106E+03 0.138E+02 0.122E+01 0.597E+01 0.141E-03 0.143E-03 0.179E-03
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.154E-04 -.289E-05 0.255E-04
0.860E+01 -.737E+02 -.428E+02 -.747E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.218E-04 -.708E-05 0.231E-04
0.448E+02 -.464E+02 0.774E+02 -.510E+02 0.498E+02 -.814E+02 0.614E+01 -.336E+01 0.395E+01 0.677E-05 -.243E-05 -.257E-05
0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 0.310E-04 0.689E-05 0.168E-04
-.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 0.270E-04 0.470E-05 0.198E-04
0.489E+02 0.583E+02 0.411E+02 -.528E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.189E-04 -.272E-05 0.413E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.552E+00 0.367E+01 0.318E-05 0.556E-05 -.893E-05
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.833E-05 0.493E-05 0.233E-04
0.250E+01 0.677E+02 0.277E+02 0.749E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.227E-04 -.257E-05 -.932E-06
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 -.307E-05 -.244E-05 -.203E-04
0.113E+03 0.271E+00 -.449E+02 -.120E+03 -.214E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.266E-04 -.234E-04 0.371E-04
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.514E+02 -.102E+01 -.862E+00 0.287E+01 0.418E-04 -.332E-04 0.686E-04
0.764E+01 -.627E+02 -.271E+02 -.770E+01 0.652E+02 0.290E+02 0.637E-01 -.246E+01 -.190E+01 0.434E-04 -.688E-04 0.248E-05
-.139E+02 0.412E+02 -.855E+01 0.154E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 -.123E-03 0.950E-04 -.243E-04
-.725E+01 0.227E+02 0.563E+02 0.737E+01 -.235E+02 -.594E+02 -.127E+00 0.731E+00 0.301E+01 -.456E-04 0.630E-04 0.830E-04
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.316E+00 0.195E+01 0.205E+01 0.125E+01 0.333E-04 0.693E-04 0.952E-05
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.557E-04 0.768E-04 -.468E-04
0.857E+02 -.192E+02 -.261E+02 -.924E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.150E-03 -.371E-04 0.227E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.474E+02 0.832E+02 -.337E+01 -.421E+01 -.473E+01 -.573E-04 -.718E-04 -.122E-03
-.421E+02 -.387E+02 0.686E+02 0.469E+02 0.409E+02 -.736E+02 -.483E+01 -.218E+01 0.489E+01 -.130E-03 -.315E-04 0.670E-04
-.996E+00 -.543E+02 -.593E+02 0.213E+01 0.575E+02 0.656E+02 -.118E+01 -.322E+01 -.633E+01 -.851E-04 -.599E-04 -.923E-04
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.549E+00 -.105E+00 -.523E+01 -.182E-04 0.111E-04 0.338E-04
-.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.846E+00 0.771E-05 0.630E-05 0.173E-05
-.362E+02 -.626E+02 0.744E+02 0.392E+02 0.694E+02 -.772E+02 -.298E+01 -.686E+01 0.287E+01 -.235E-04 0.370E-05 -.141E-04
0.145E+02 -.409E+01 -.813E+02 -.146E+02 0.309E+01 0.867E+02 0.427E-01 0.100E+01 -.531E+01 -.421E-04 0.190E-04 0.873E-05
0.416E+02 0.249E+02 0.525E+01 -.448E+02 -.286E+02 -.760E+01 0.325E+01 0.367E+01 0.236E+01 -.893E-04 0.398E-04 -.191E-04
0.403E+02 -.652E+02 -.102E+02 -.425E+02 0.700E+02 0.946E+01 0.213E+01 -.480E+01 0.788E+00 -.504E-04 -.133E-04 -.312E-05
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.130E-04 -.241E-04 0.980E-05
0.427E+01 -.353E+02 -.735E+02 -.404E+01 0.359E+02 0.788E+02 -.225E+00 -.556E+00 -.532E+01 -.141E-04 -.196E-04 0.383E-04
0.620E+02 -.147E+02 -.416E+00 -.667E+02 0.124E+02 -.684E+00 0.473E+01 0.231E+01 0.110E+01 -.311E-04 -.295E-04 0.870E-05
-.353E+02 -.889E+02 0.867E+02 0.373E+02 0.952E+02 -.917E+02 -.203E+01 -.627E+01 0.504E+01 -.288E-05 -.555E-05 -.285E-04
-.372E+02 -.903E+02 -.711E+02 0.376E+02 0.964E+02 0.768E+02 -.344E+00 -.606E+01 -.569E+01 -.117E-04 -.184E-04 0.217E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.730E+00 0.156E+00 0.298E+01 0.632E-04 0.106E-03 -.332E-04
-.711E+02 0.255E+02 -.192E+02 0.735E+02 -.264E+02 0.208E+02 -.243E+01 0.837E+00 -.170E+01 0.526E-04 0.354E-04 0.759E-04
0.374E+02 0.436E+02 -.234E+00 -.401E+02 -.450E+02 0.123E+01 0.264E+01 0.134E+01 -.985E+00 -.206E-03 0.279E-04 0.599E-04
0.704E+01 0.130E+01 0.522E+02 -.757E+01 0.480E+00 -.546E+02 0.538E+00 -.179E+01 0.248E+01 -.122E-03 0.158E-03 -.744E-04
0.374E+02 -.280E+01 -.277E+02 -.398E+02 0.482E+01 0.279E+02 0.232E+01 -.202E+01 -.209E+00 -.333E-04 0.399E-04 0.755E-04
0.186E+02 0.570E+02 -.251E+02 -.197E+02 -.599E+02 0.255E+02 0.109E+01 0.286E+01 -.406E+00 -.215E-04 0.337E-04 0.102E-03
-.281E+02 -.580E+02 -.550E+02 0.294E+02 0.650E+02 0.566E+02 -.131E+01 -.690E+01 -.166E+01 -.390E-04 -.133E-03 0.866E-05
-.757E+02 0.573E+02 -.447E+02 0.814E+02 -.615E+02 0.462E+02 -.569E+01 0.417E+01 -.147E+01 -.127E-03 0.115E-03 0.167E-04
-.702E+02 0.117E+02 0.647E+02 0.754E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.312E-03 0.105E-03 -.264E-03
-.350E+02 0.831E+02 -.330E+02 0.370E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.431E+01 0.120E-03 -.297E-03 0.264E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.591E+02 -.323E+02 -.362E-12 -.171E-12 -.995E-13 -.396E+02 0.591E+02 0.323E+02 -.105E-02 0.272E-02 0.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22996 10.56483 4.71054 0.013958 0.000408 -0.015219
7.78888 7.96203 3.97785 0.013675 -0.015202 0.010448
3.88308 9.14039 3.22924 0.005926 -0.005655 0.001334
19.57546 12.75121 7.47966 0.011049 0.041618 0.002696
16.68122 11.59774 7.50158 0.014528 0.050233 -0.034957
18.07783 15.49400 7.47789 -0.014118 -0.008184 -0.001892
7.84764 9.82515 4.08417 0.014669 0.000380 -0.014445
4.82988 10.73435 3.49470 -0.004932 -0.001616 0.021869
10.59328 10.81036 5.22551 -0.020467 -0.048964 -0.019551
13.26481 9.51846 5.23262 0.020524 -0.032836 0.039754
11.02323 8.46678 7.09015 0.002503 0.001491 0.004229
18.39203 11.47568 6.76138 0.005939 -0.014514 -0.003759
19.50599 14.48517 6.80731 -0.047682 -0.033835 -0.027441
19.29873 8.42249 6.70664 0.062013 0.031540 0.044243
17.35348 6.39191 5.65019 0.000412 0.119501 0.054464
17.19741 7.31184 8.57052 0.099255 0.037932 0.247889
8.22510 10.48610 2.61643 0.005984 -0.014199 -0.004814
9.04891 10.23017 5.14673 0.002821 0.005567 0.000531
5.56547 11.25086 2.08130 0.002425 0.000670 -0.004298
3.77001 11.95720 3.90010 0.003964 -0.000817 0.001073
18.31973 11.64081 5.11547 -0.003591 0.024878 0.021213
18.98345 9.98094 7.12570 0.007243 -0.001630 -0.013297
19.37802 14.26897 5.14914 0.018985 0.013331 0.011017
20.93246 15.31208 7.04211 0.039420 0.004508 -0.010829
11.63517 9.55112 5.84867 -0.034209 -0.000668 0.014291
10.14912 9.22236 8.37155 -0.005905 0.012636 0.007580
13.92122 11.11188 5.32427 0.010628 0.057343 -0.016100
17.94073 7.38018 6.98282 -0.024844 -0.077862 -0.183889
18.25812 7.68834 9.88195 -0.185357 -0.050659 -0.150589
18.40290 5.14142 5.09107 0.039432 -0.054971 -0.010021
5.88243 9.99246 5.58718 -0.009028 -0.004481 0.012795
6.46610 11.58127 5.07266 -0.001112 0.006082 -0.001275
7.46059 10.88953 2.15454 -0.007081 0.002154 -0.004510
7.63470 7.50155 4.96497 -0.006708 -0.005973 0.009779
8.74060 7.58050 3.57682 -0.008016 0.005877 0.001833
6.98626 7.61936 3.30785 -0.013724 0.000162 -0.009528
3.08784 9.26448 2.47842 -0.003927 0.001489 -0.003846
3.41700 8.78543 4.16226 0.000120 0.006752 -0.006991
4.55560 8.34420 2.87511 -0.008242 0.001338 0.000407
5.00987 11.71284 1.43393 -0.004863 0.005768 -0.006542
2.91803 11.71024 4.29050 0.003679 -0.004550 -0.000576
11.08359 11.20846 3.87748 0.010702 0.012092 -0.010830
10.55819 11.98528 6.13947 -0.000422 0.033915 0.030832
13.98792 8.47245 6.02400 -0.007095 0.004708 -0.014078
13.33072 9.17267 3.78431 -0.007930 -0.023341 -0.052517
10.07894 7.48374 6.48643 -0.000465 -0.001616 -0.005289
12.20718 7.78157 7.67967 -0.000673 0.000003 -0.003625
9.20060 9.55280 8.20763 0.003359 -0.007529 -0.005441
10.62881 9.83113 9.03149 -0.004620 -0.006479 -0.008319
14.61223 11.41270 4.64042 0.002095 -0.016787 -0.037019
14.09745 11.55764 6.22144 -0.044545 -0.005155 0.009994
19.45173 12.78257 8.57595 0.000972 -0.002991 -0.003393
20.59729 12.37697 7.29286 0.020434 -0.001506 -0.002853
18.69154 12.48795 4.78862 -0.011644 -0.021518 0.006654
16.68314 11.39983 8.58193 0.012051 0.000037 0.062837
16.02354 10.85786 7.02313 0.007684 -0.031184 0.008064
16.24594 12.59665 7.33506 0.015052 -0.024521 0.013317
18.05429 16.50229 7.03655 0.002271 0.004639 0.001148
18.13861 15.60438 8.57221 0.001916 0.003906 -0.004807
17.11508 15.01088 7.24986 0.016460 0.006105 0.004332
19.61665 15.01784 4.57967 -0.001668 -0.011958 0.007265
20.94347 16.01264 7.71077 0.001679 0.024627 0.021008
19.64627 8.32172 5.25570 -0.010039 -0.002144 0.001629
20.47618 8.01521 7.52946 -0.018323 0.007963 -0.017125
16.10016 5.75518 6.14367 -0.011345 -0.004713 0.008865
17.10796 7.25199 4.45693 0.003625 -0.010016 0.022985
16.08408 8.30006 8.67018 -0.021647 0.003070 0.000966
16.68445 5.92341 8.75220 -0.004738 -0.010138 -0.006163
18.45333 8.65999 10.10429 0.016704 0.041754 0.010846
19.06699 7.10605 10.07746 0.056344 -0.024791 0.013658
19.14186 5.36206 4.42748 -0.009856 0.004558 -0.003837
18.68978 4.38540 5.70934 -0.011685 0.003971 -0.012180
-----------------------------------------------------------------------------------
total drift: 0.027784 -0.040273 0.015677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4975283624 eV
energy without entropy= -383.5471867412 energy(sigma->0) = -383.51408116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.985 0.240 1.904
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 728.186
User time (sec): 653.644
System time (sec): 74.542
Elapsed time (sec): 731.166
Maximum memory used (kb): 1279940.
Average memory used (kb): N/A
Minor page faults: 482929
Major page faults: 0
Voluntary context switches: 12822