iterations/neb0_image03_iter63_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:12:02
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 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.453- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.365 0.571- 67 1.50 68 1.50 29 1.73 28 1.76
17 0.274 0.521 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.470- 62 0.96 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.460 0.558- 48 1.01 49 1.02 11 1.73
27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73
28 0.598 0.370 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.385 0.658- 70 1.01 69 1.02 16 1.73
30 0.612 0.257 0.338- 71 1.01 72 1.02 15 1.73
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.399- 10 1.50
45 0.443 0.455 0.250- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.01
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.308- 27 1.02
51 0.465 0.579 0.409- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.514- 24 0.96
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.364 0.298- 15 1.49
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.434 0.674- 29 1.02
70 0.635 0.356 0.672- 29 1.01
71 0.637 0.268 0.294- 30 1.01
72 0.622 0.218 0.378- 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)
0.208260290 0.528118640 0.313694510
0.259506300 0.397250350 0.266427820
0.129536560 0.457246120 0.215266980
0.653715710 0.638622350 0.498343720
0.557620780 0.579804310 0.504673840
0.602612840 0.775107040 0.497486180
0.261782310 0.490323360 0.271935780
0.161443120 0.536617190 0.233135910
0.353238620 0.540813490 0.348907670
0.441467360 0.475095230 0.346351270
0.367584900 0.423079230 0.472944970
0.614028500 0.574489960 0.452608920
0.650694830 0.725162350 0.453190190
0.643485270 0.421577110 0.447764970
0.578099160 0.320200180 0.376701860
0.572944800 0.365255290 0.571292060
0.273895050 0.521087830 0.172456290
0.301989610 0.511876390 0.342206260
0.185666430 0.562895290 0.138815650
0.126285310 0.597563190 0.261878850
0.608686430 0.583015250 0.343193300
0.634142510 0.499861600 0.475210820
0.647252800 0.713227520 0.342794600
0.697854160 0.767420320 0.469556970
0.387789830 0.477505550 0.390254640
0.338126550 0.460481310 0.558280510
0.461812000 0.555831340 0.349159130
0.597919020 0.369508590 0.465254490
0.608754040 0.384724740 0.657685660
0.612345980 0.257222620 0.337552760
0.196558910 0.500062140 0.372540450
0.216146740 0.579045400 0.337292330
0.248974790 0.543721660 0.143363460
0.254049290 0.374004920 0.331970630
0.291109700 0.377891050 0.239529700
0.232694340 0.380818500 0.221285850
0.103143100 0.463972320 0.165049100
0.113699810 0.439993890 0.277412570
0.151497970 0.416829910 0.191859780
0.166943140 0.586048110 0.096106330
0.097765740 0.584571510 0.286673360
0.370027430 0.561513790 0.259718480
0.351850490 0.599064530 0.410796810
0.466454360 0.423927610 0.399489140
0.443270700 0.455462230 0.250484860
0.336259090 0.373872090 0.432517480
0.407124060 0.388819090 0.511925900
0.306663740 0.476828480 0.546578450
0.353855980 0.491833120 0.601837710
0.487171950 0.568816240 0.307599280
0.465489690 0.578892730 0.409205190
0.649291310 0.639922020 0.571354380
0.688003750 0.620709970 0.485917130
0.622297510 0.623986520 0.319223840
0.558088850 0.572118870 0.577242190
0.536906940 0.540429950 0.474668990
0.541917380 0.628306700 0.490816710
0.601601840 0.825605550 0.468380390
0.604848240 0.780718860 0.570394700
0.570468600 0.750892380 0.482975440
0.654104120 0.751053010 0.304267210
0.697920930 0.801913770 0.514381650
0.654638560 0.416257080 0.350758400
0.682605400 0.400928720 0.502528010
0.536328100 0.289046770 0.410447370
0.569901760 0.363663130 0.297504920
0.535153670 0.413612630 0.579483510
0.556415770 0.295297990 0.583891970
0.614186680 0.433564710 0.673662390
0.635256830 0.355668790 0.672000620
0.636791620 0.268227570 0.293627190
0.621658100 0.218404620 0.378017590
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)
0.20826029 0.52811864 0.31369451
0.25950630 0.39725035 0.26642782
0.12953656 0.45724612 0.21526698
0.65371571 0.63862235 0.49834372
0.55762078 0.57980431 0.50467384
0.60261284 0.77510704 0.49748618
0.26178231 0.49032336 0.27193578
0.16144312 0.53661719 0.23313591
0.35323862 0.54081349 0.34890767
0.44146736 0.47509523 0.34635127
0.36758490 0.42307923 0.47294497
0.61402850 0.57448996 0.45260892
0.65069483 0.72516235 0.45319019
0.64348527 0.42157711 0.44776497
0.57809916 0.32020018 0.37670186
0.57294480 0.36525529 0.57129206
0.27389505 0.52108783 0.17245629
0.30198961 0.51187639 0.34220626
0.18566643 0.56289529 0.13881565
0.12628531 0.59756319 0.26187885
0.60868643 0.58301525 0.34319330
0.63414251 0.49986160 0.47521082
0.64725280 0.71322752 0.34279460
0.69785416 0.76742032 0.46955697
0.38778983 0.47750555 0.39025464
0.33812655 0.46048131 0.55828051
0.46181200 0.55583134 0.34915913
0.59791902 0.36950859 0.46525449
0.60875404 0.38472474 0.65768566
0.61234598 0.25722262 0.33755276
0.19655891 0.50006214 0.37254045
0.21614674 0.57904540 0.33729233
0.24897479 0.54372166 0.14336346
0.25404929 0.37400492 0.33197063
0.29110970 0.37789105 0.23952970
0.23269434 0.38081850 0.22128585
0.10314310 0.46397232 0.16504910
0.11369981 0.43999389 0.27741257
0.15149797 0.41682991 0.19185978
0.16694314 0.58604811 0.09610633
0.09776574 0.58457151 0.28667336
0.37002743 0.56151379 0.25971848
0.35185049 0.59906453 0.41079681
0.46645436 0.42392761 0.39948914
0.44327070 0.45546223 0.25048486
0.33625909 0.37387209 0.43251748
0.40712406 0.38881909 0.51192590
0.30666374 0.47682848 0.54657845
0.35385598 0.49183312 0.60183771
0.48717195 0.56881624 0.30759928
0.46548969 0.57889273 0.40920519
0.64929131 0.63992202 0.57135438
0.68800375 0.62070997 0.48591713
0.62229751 0.62398652 0.31922384
0.55808885 0.57211887 0.57724219
0.53690694 0.54042995 0.47466899
0.54191738 0.62830670 0.49081671
0.60160184 0.82560555 0.46838039
0.60484824 0.78071886 0.57039470
0.57046860 0.75089238 0.48297544
0.65410412 0.75105301 0.30426721
0.69792093 0.80191377 0.51438165
0.65463856 0.41625708 0.35075840
0.68260540 0.40092872 0.50252801
0.53632810 0.28904677 0.41044737
0.56990176 0.36366313 0.29750492
0.53515367 0.41361263 0.57948351
0.55641577 0.29529799 0.58389197
0.61418668 0.43356471 0.67366239
0.63525683 0.35566879 0.67200062
0.63679162 0.26822757 0.29362719
0.62165810 0.21840462 0.37801759
position of ions in cartesian coordinates (Angst):
6.24780870 10.56237280 4.70541765
7.78518900 7.94500700 3.99641730
3.88609680 9.14492240 3.22900470
19.61147130 12.77244700 7.47515580
16.72862340 11.59608620 7.57010760
18.07838520 15.50214080 7.46229270
7.85346930 9.80646720 4.07903670
4.84329360 10.73234380 3.49703865
10.59715860 10.81626980 5.23361505
13.24402080 9.50190460 5.19526905
11.02754700 8.46158460 7.09417455
18.42085500 11.48979920 6.78913380
19.52084490 14.50324700 6.79785285
19.30455810 8.43154220 6.71647455
17.34297480 6.40400360 5.65052790
17.18834400 7.30510580 8.56938090
8.21685150 10.42175660 2.58684435
9.05968830 10.23752780 5.13309390
5.56999290 11.25790580 2.08223475
3.78855930 11.95126380 3.92818275
18.26059290 11.66030500 5.14789950
19.02427530 9.99723200 7.12816230
19.41758400 14.26455040 5.14191900
20.93562480 15.34840640 7.04335455
11.63369490 9.55011100 5.85381960
10.14379650 9.20962620 8.37420765
13.85436000 11.11662680 5.23738695
17.93757060 7.39017180 6.97881735
18.26262120 7.69449480 9.86528490
18.37037940 5.14445240 5.06329140
5.89676730 10.00124280 5.58810675
6.48440220 11.58090800 5.05938495
7.46924370 10.87443320 2.15045190
7.62147870 7.48009840 4.97955945
8.73329100 7.55782100 3.59294550
6.98083020 7.61637000 3.31928775
3.09429300 9.27944640 2.47573650
3.41099430 8.79987780 4.16118855
4.54493910 8.33659820 2.87789670
5.00829420 11.72096220 1.44159495
2.93297220 11.69143020 4.30010040
11.10082290 11.23027580 3.89577720
10.55551470 11.98129060 6.16195215
13.99363080 8.47855220 5.99233710
13.29812100 9.10924460 3.75727290
10.08777270 7.47744180 6.48776220
12.21372180 7.77638180 7.67888850
9.19991220 9.53656960 8.19867675
10.61567940 9.83666240 9.02756565
14.61515850 11.37632480 4.61398920
13.96469070 11.57785460 6.13807785
19.47873930 12.79844040 8.57031570
20.64011250 12.41419940 7.28875695
18.66892530 12.47973040 4.78835760
16.74266550 11.44237740 8.65863285
16.10720820 10.80859900 7.12003485
16.25752140 12.56613400 7.36225065
18.04805520 16.51211100 7.02570585
18.14544720 15.61437720 8.55592050
17.11405800 15.01784760 7.24463160
19.62312360 15.02106020 4.56400815
20.93762790 16.03827540 7.71572475
19.63915680 8.32514160 5.26137600
20.47816200 8.01857440 7.53792015
16.08984300 5.78093540 6.15671055
17.09705280 7.27326260 4.46257380
16.05461010 8.27225260 8.69225265
16.69247310 5.90595980 8.75837955
18.42560040 8.67129420 10.10493585
19.05770490 7.11337580 10.08000930
19.10374860 5.36455140 4.40440785
18.64974300 4.36809240 5.67026385
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448606E+04 (-0.4419738E+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 = 14164.16977994
-Hartree energ DENC = -19682.08624183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81291010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00495186
eigenvalues EBANDS = -1103.13517599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.60627254 eV
energy without entropy = 1448.61122440 energy(sigma->0) = 1448.60792316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224449E+04 (-0.1148396E+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 = 14164.16977994
-Hartree energ DENC = -19682.08624183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81291010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05019866
eigenvalues EBANDS = -2327.63954486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15705419 eV
energy without entropy = 224.10685553 energy(sigma->0) = 224.14032130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868538E+03 (-0.5836164E+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 = 14164.16977994
-Hartree energ DENC = -19682.08624183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81291010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03283706
eigenvalues EBANDS = -2914.47594470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.69670725 eV
energy without entropy = -362.72954431 energy(sigma->0) = -362.70765294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7075776E+02 (-0.7052868E+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 = 14164.16977994
-Hartree energ DENC = -19682.08624183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81291010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03878068
eigenvalues EBANDS = -2985.23964880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45446774 eV
energy without entropy = -433.49324842 energy(sigma->0) = -433.46739463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1595234E+01 (-0.1592618E+01)
number of electron 183.9999913 magnetization
augmentation part 8.2878584 magnetization
Broyden mixing:
rms(total) = 0.42618E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -19682.08624183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81291010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903916
eigenvalues EBANDS = -2986.83514162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04970206 eV
energy without entropy = -435.08874123 energy(sigma->0) = -435.06271512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598563E+02 (-0.1482028E+02)
number of electron 183.9999931 magnetization
augmentation part 6.3913837 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20110.87417139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13327502
PAW double counting = 10122.08964202 -9976.59931077
entropy T*S EENTRO = 0.05492360
eigenvalues EBANDS = -2532.27991298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06406897 eV
energy without entropy = -389.11899257 energy(sigma->0) = -389.08237684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465166E+01 (-0.1359398E+01)
number of electron 183.9999932 magnetization
augmentation part 6.1008543 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
1.2846 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20253.73133897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33388995
PAW double counting = 15012.00763752 -14867.23712113
entropy T*S EENTRO = 0.03825935
eigenvalues EBANDS = -2393.42171564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59890339 eV
energy without entropy = -385.63716273 energy(sigma->0) = -385.61165650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1459747E+01 (-0.2554849E+00)
number of electron 183.9999933 magnetization
augmentation part 6.1953193 magnetization
Broyden mixing:
rms(total) = 0.43779E+00 rms(broyden)= 0.43772E+00
rms(prec ) = 0.45695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.2444 1.0677 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20326.87501359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32073580
PAW double counting = 17218.83149220 -17074.27168174
entropy T*S EENTRO = 0.03941227
eigenvalues EBANDS = -2322.59558674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13915627 eV
energy without entropy = -384.17856854 energy(sigma->0) = -384.15229369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5632433E+00 (-0.7823456E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1694670 magnetization
Broyden mixing:
rms(total) = 0.13089E+00 rms(broyden)= 0.13076E+00
rms(prec ) = 0.15060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
2.2649 1.1616 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20408.32267212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42647665
PAW double counting = 18883.99083571 -18739.73122324
entropy T*S EENTRO = 0.03370922
eigenvalues EBANDS = -2244.38452476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57591301 eV
energy without entropy = -383.60962223 energy(sigma->0) = -383.58714942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6305839E-01 (-0.4893666E-01)
number of electron 183.9999931 magnetization
augmentation part 6.1615715 magnetization
Broyden mixing:
rms(total) = 0.10803E+00 rms(broyden)= 0.10780E+00
rms(prec ) = 0.12463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.3057 1.1267 0.9828 0.7894 0.7894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20428.00406960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95201109
PAW double counting = 18962.50392135 -18818.21299314
entropy T*S EENTRO = 0.04931737
eigenvalues EBANDS = -2225.21252723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51285462 eV
energy without entropy = -383.56217199 energy(sigma->0) = -383.52929375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3461398E-01 (-0.1884894E-01)
number of electron 183.9999933 magnetization
augmentation part 6.1574063 magnetization
Broyden mixing:
rms(total) = 0.76326E-01 rms(broyden)= 0.76115E-01
rms(prec ) = 0.92232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.2470 1.3792 1.0131 1.0131 0.6261 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20436.75120314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17714140
PAW double counting = 18999.51596888 -18855.20865533
entropy T*S EENTRO = 0.05171031
eigenvalues EBANDS = -2216.67468830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47824065 eV
energy without entropy = -383.52995096 energy(sigma->0) = -383.49547742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1996603E-01 (-0.2275238E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1547702 magnetization
Broyden mixing:
rms(total) = 0.70986E-01 rms(broyden)= 0.70803E-01
rms(prec ) = 0.85383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
2.0114 2.0114 1.0731 1.0731 0.6769 0.6769 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20449.39118016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38364440
PAW double counting = 18986.25805263 -18841.90438609
entropy T*S EENTRO = 0.04968593
eigenvalues EBANDS = -2204.26557688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45827462 eV
energy without entropy = -383.50796055 energy(sigma->0) = -383.47483660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1198927E-01 (-0.4365552E-02)
number of electron 183.9999931 magnetization
augmentation part 6.1550703 magnetization
Broyden mixing:
rms(total) = 0.63370E-01 rms(broyden)= 0.63149E-01
rms(prec ) = 0.76648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.3221 2.3221 1.0713 1.0713 0.8906 0.8906 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20461.22032919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57695106
PAW double counting = 18975.65898307 -18831.26915225
entropy T*S EENTRO = 0.05416429
eigenvalues EBANDS = -2192.65838786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44628535 eV
energy without entropy = -383.50044964 energy(sigma->0) = -383.46434011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1020740E-01 (-0.2691819E-02)
number of electron 183.9999932 magnetization
augmentation part 6.1513485 magnetization
Broyden mixing:
rms(total) = 0.57184E-01 rms(broyden)= 0.56926E-01
rms(prec ) = 0.67750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.5223 2.5223 1.1237 1.1237 0.9722 0.6661 0.6661 0.3265 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20477.16310802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84542863
PAW double counting = 18968.20421080 -18823.78041449
entropy T*S EENTRO = 0.05060676
eigenvalues EBANDS = -2177.00428717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43607795 eV
energy without entropy = -383.48668471 energy(sigma->0) = -383.45294687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1790368E-02 (-0.4125728E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1526477 magnetization
Broyden mixing:
rms(total) = 0.42474E-01 rms(broyden)= 0.42296E-01
rms(prec ) = 0.49582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.9493 2.5846 1.0586 1.0586 1.0093 0.8557 0.8557 0.4387 0.3326 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20485.53942533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95963262
PAW double counting = 18956.49002664 -18812.04904268
entropy T*S EENTRO = 0.04990421
eigenvalues EBANDS = -2168.75686857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43428758 eV
energy without entropy = -383.48419179 energy(sigma->0) = -383.45092232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2667682E-02 (-0.8818982E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1500468 magnetization
Broyden mixing:
rms(total) = 0.27032E-01 rms(broyden)= 0.26898E-01
rms(prec ) = 0.33123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
3.2997 2.5111 1.1434 1.1434 0.9730 0.9730 0.7834 0.5836 0.5431 0.3350
0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20496.47862988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09807225
PAW double counting = 18936.67936572 -18792.22600966
entropy T*S EENTRO = 0.05141442
eigenvalues EBANDS = -2157.97265364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43695527 eV
energy without entropy = -383.48836968 energy(sigma->0) = -383.45409340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6471085E-02 (-0.4655486E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1488128 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12599E-01
rms(prec ) = 0.17430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
3.7314 2.4694 1.5084 0.9005 0.9005 1.1475 1.1475 0.8969 0.5240 0.5240
0.3328 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20503.02314103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15577023
PAW double counting = 18925.39826702 -18780.93922826
entropy T*S EENTRO = 0.04942221
eigenvalues EBANDS = -2151.49600205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44342635 eV
energy without entropy = -383.49284856 energy(sigma->0) = -383.45990042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1165303E-01 (-0.4738676E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1483791 magnetization
Broyden mixing:
rms(total) = 0.19959E-01 rms(broyden)= 0.19901E-01
rms(prec ) = 0.23138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
4.9273 2.5030 2.3721 1.1506 1.0130 1.0130 0.7979 0.7979 0.7498 0.7498
0.5227 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20510.93852166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20478173
PAW double counting = 18914.12134647 -18769.65901856
entropy T*S EENTRO = 0.04943207
eigenvalues EBANDS = -2143.64458496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45507938 eV
energy without entropy = -383.50451145 energy(sigma->0) = -383.47155674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9151019E-02 (-0.2944619E-03)
number of electron 183.9999932 magnetization
augmentation part 6.1491030 magnetization
Broyden mixing:
rms(total) = 0.70789E-02 rms(broyden)= 0.70307E-02
rms(prec ) = 0.83760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
5.1455 2.5288 2.4557 1.1814 1.1024 1.1024 0.8270 0.8270 0.8751 0.6883
0.6883 0.5165 0.3330 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20517.17166495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23102594
PAW double counting = 18905.51837659 -18761.05344287
entropy T*S EENTRO = 0.04981400
eigenvalues EBANDS = -2137.44982465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46423040 eV
energy without entropy = -383.51404440 energy(sigma->0) = -383.48083507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6082627E-02 (-0.8591914E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1492123 magnetization
Broyden mixing:
rms(total) = 0.53336E-02 rms(broyden)= 0.53242E-02
rms(prec ) = 0.64854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
5.7063 2.5729 2.5729 1.3196 1.3196 1.0789 0.9127 0.9127 0.7884 0.7884
0.6793 0.6793 0.5104 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20518.46906684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23010155
PAW double counting = 18909.44786171 -18764.98378311
entropy T*S EENTRO = 0.04952005
eigenvalues EBANDS = -2136.15643192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47031303 eV
energy without entropy = -383.51983308 energy(sigma->0) = -383.48681971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6121450E-02 (-0.3792162E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1487672 magnetization
Broyden mixing:
rms(total) = 0.40708E-02 rms(broyden)= 0.40509E-02
rms(prec ) = 0.48765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
6.4712 3.0438 2.4099 1.9104 1.1894 1.1894 0.8263 0.8263 0.9199 0.9199
0.7142 0.7142 0.6876 0.5110 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20519.82783190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22875536
PAW double counting = 18915.73664088 -18771.27317343
entropy T*S EENTRO = 0.04992486
eigenvalues EBANDS = -2134.80223578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47643448 eV
energy without entropy = -383.52635933 energy(sigma->0) = -383.49307610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4739199E-02 (-0.2241496E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1486589 magnetization
Broyden mixing:
rms(total) = 0.23455E-02 rms(broyden)= 0.23431E-02
rms(prec ) = 0.28185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
6.8815 3.2414 2.3537 2.0303 1.0593 1.0593 1.0927 1.0549 1.0549 0.8361
0.8361 0.7404 0.7404 0.7400 0.5098 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20520.62560575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22034254
PAW double counting = 18919.06834925 -18774.60430450
entropy T*S EENTRO = 0.04975559
eigenvalues EBANDS = -2134.00119634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48117367 eV
energy without entropy = -383.53092926 energy(sigma->0) = -383.49775887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2797402E-02 (-0.1429092E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1488701 magnetization
Broyden mixing:
rms(total) = 0.25430E-02 rms(broyden)= 0.25374E-02
rms(prec ) = 0.29557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
7.5402 3.8666 2.4783 2.4783 1.5575 1.1495 1.1495 0.9713 0.9713 0.8591
0.8591 0.8130 0.8130 0.6603 0.6603 0.5078 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20520.92673714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21532383
PAW double counting = 18919.99165940 -18775.52699953
entropy T*S EENTRO = 0.04985794
eigenvalues EBANDS = -2133.69856111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48397108 eV
energy without entropy = -383.53382901 energy(sigma->0) = -383.50059039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2431686E-02 (-0.1399764E-04)
number of electron 183.9999932 magnetization
augmentation part 6.1487868 magnetization
Broyden mixing:
rms(total) = 0.14674E-02 rms(broyden)= 0.14661E-02
rms(prec ) = 0.16711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
7.7523 4.0806 2.4989 2.4989 1.4565 1.3528 0.9523 0.9523 1.0334 1.0334
0.9365 0.8117 0.8117 0.6760 0.6760 0.6888 0.3331 0.3331 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.16117124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21103072
PAW double counting = 18921.29157890 -18776.82686591
entropy T*S EENTRO = 0.04978674
eigenvalues EBANDS = -2133.46224751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48640276 eV
energy without entropy = -383.53618951 energy(sigma->0) = -383.50299834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4072465E-03 (-0.1731129E-05)
number of electron 183.9999932 magnetization
augmentation part 6.1487076 magnetization
Broyden mixing:
rms(total) = 0.89735E-03 rms(broyden)= 0.89325E-03
rms(prec ) = 0.10224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
7.9650 4.3611 2.5628 2.5628 1.5490 1.1701 1.1701 1.1377 1.1377 0.8412
0.8412 1.0188 0.8483 0.8483 0.8223 0.6782 0.6782 0.5082 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.22351514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21098038
PAW double counting = 18921.25596212 -18776.79144764
entropy T*S EENTRO = 0.04971844
eigenvalues EBANDS = -2133.39999371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48681001 eV
energy without entropy = -383.53652845 energy(sigma->0) = -383.50338282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5107810E-03 (-0.2161752E-05)
number of electron 183.9999932 magnetization
augmentation part 6.1485963 magnetization
Broyden mixing:
rms(total) = 0.64202E-03 rms(broyden)= 0.64090E-03
rms(prec ) = 0.74821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
8.0956 4.6786 2.5833 2.5833 1.5747 1.5747 1.2304 1.2304 1.0485 1.0485
1.0130 0.8453 0.8453 0.8395 0.8395 0.7372 0.6778 0.6778 0.3331 0.3331
0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.27173376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21089966
PAW double counting = 18920.74483490 -18776.28050426
entropy T*S EENTRO = 0.04972429
eigenvalues EBANDS = -2133.35202715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48732079 eV
energy without entropy = -383.53704508 energy(sigma->0) = -383.50389555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2507744E-03 (-0.6283451E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1486109 magnetization
Broyden mixing:
rms(total) = 0.37607E-03 rms(broyden)= 0.37494E-03
rms(prec ) = 0.44089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
8.3858 5.2190 2.6582 2.6582 1.9713 1.9713 1.1759 1.1759 1.1703 1.0908
1.0908 0.8518 0.8518 0.8348 0.8348 0.8576 0.7663 0.6771 0.6771 0.3331
0.3331 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.29191993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21050752
PAW double counting = 18920.39344618 -18775.92908584
entropy T*S EENTRO = 0.04976089
eigenvalues EBANDS = -2133.33176592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48757156 eV
energy without entropy = -383.53733245 energy(sigma->0) = -383.50415853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1816202E-03 (-0.6245563E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1486338 magnetization
Broyden mixing:
rms(total) = 0.28834E-03 rms(broyden)= 0.28819E-03
rms(prec ) = 0.33014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
8.4528 5.4864 2.8864 2.6099 1.8461 1.8461 1.2965 1.2965 1.2079 0.3331
0.3331 0.8494 0.8494 1.0624 1.0624 0.8747 0.8747 0.9318 0.9318 0.5082
0.6777 0.6777 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.30430822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21010047
PAW double counting = 18920.07463453 -18775.61024328
entropy T*S EENTRO = 0.04975724
eigenvalues EBANDS = -2133.31917947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48775318 eV
energy without entropy = -383.53751042 energy(sigma->0) = -383.50433893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6569937E-04 (-0.2500059E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1486377 magnetization
Broyden mixing:
rms(total) = 0.22041E-03 rms(broyden)= 0.22030E-03
rms(prec ) = 0.25582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
8.5234 5.6761 2.8971 2.5701 1.9283 1.6764 1.6764 1.3800 1.3800 1.2128
1.1008 1.1008 0.3331 0.3331 0.8519 0.8519 0.8496 0.8496 0.9678 0.5082
0.6769 0.6769 0.8142 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.31211424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21017133
PAW double counting = 18920.07427070 -18775.60987222
entropy T*S EENTRO = 0.04974794
eigenvalues EBANDS = -2133.31150793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48781888 eV
energy without entropy = -383.53756682 energy(sigma->0) = -383.50440153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5467839E-04 (-0.1758772E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1486441 magnetization
Broyden mixing:
rms(total) = 0.16519E-03 rms(broyden)= 0.16489E-03
rms(prec ) = 0.18610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
8.6412 6.1554 3.5567 2.4875 2.4875 1.7604 1.7604 1.2947 1.2947 1.2235
1.2235 0.3331 0.3331 0.8472 0.8472 1.0348 1.0348 0.8475 0.8475 0.5082
0.6776 0.6776 0.8994 0.8994 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.32158345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21018861
PAW double counting = 18920.21248676 -18775.74811415
entropy T*S EENTRO = 0.04974417
eigenvalues EBANDS = -2133.30208103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48787356 eV
energy without entropy = -383.53761773 energy(sigma->0) = -383.50445495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3651037E-04 (-0.1597953E-06)
number of electron 183.9999932 magnetization
augmentation part 6.1486504 magnetization
Broyden mixing:
rms(total) = 0.14683E-03 rms(broyden)= 0.14658E-03
rms(prec ) = 0.15832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
8.6280 6.2376 3.6606 2.5123 2.5123 1.7120 1.7120 1.3660 1.3660 1.1283
1.1283 1.0718 1.0718 1.0876 0.8459 0.8459 0.3331 0.3331 0.8349 0.8349
0.5082 0.8011 0.8011 0.6767 0.6767 0.7245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.33361656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21028770
PAW double counting = 18920.08887119 -18775.62447285
entropy T*S EENTRO = 0.04974869
eigenvalues EBANDS = -2133.29021378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48791007 eV
energy without entropy = -383.53765877 energy(sigma->0) = -383.50449297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5291000E-05 (-0.4638389E-07)
number of electron 183.9999932 magnetization
augmentation part 6.1486504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.16977994
-Hartree energ DENC = -20521.33535633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21028805
PAW double counting = 18920.03391057 -18775.56950650
entropy T*S EENTRO = 0.04975223
eigenvalues EBANDS = -2133.28848892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48791536 eV
energy without entropy = -383.53766759 energy(sigma->0) = -383.50449944
--------------------------------------------------------------------------------------------------------
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 -57.5811 2 -57.4275 3 -57.9760 4 -57.6569 5 -57.5410
6 -58.0347 7 -93.0746 8 -93.5180 9 -93.0326 10 -92.7683
11 -92.7726 12 -93.1657 13 -93.5867 14 -93.1319 15 -92.8201
16 -92.8320 17 -79.3738 18 -79.7015 19 -80.4310 20 -80.2368
21 -79.5132 22 -79.8227 23 -80.4948 24 -80.3055 25 -71.9770
26 -72.2222 27 -72.2376 28 -71.9385 29 -72.1977 30 -72.3196
31 -41.7112 32 -41.6172 33 -43.4598 34 -41.2263 35 -41.1802
36 -41.2797 37 -41.7730 38 -41.8070 39 -41.7392 40 -44.7625
41 -44.6891 42 -39.7349 43 -39.7526 44 -39.6699 45 -39.7685
46 -39.7187 47 -39.8024 48 -42.9513 49 -42.8976 50 -42.8986
51 -42.9467 52 -41.7835 53 -41.6827 54 -43.5221 55 -41.3767
56 -41.3155 57 -41.4572 58 -41.8234 59 -41.8564 60 -41.7908
61 -44.7735 62 -44.8167 63 -39.8827 64 -39.8269 65 -39.8682
66 -39.7879 67 -39.7652 68 -39.8026 69 -42.9271 70 -43.0467
71 -43.1011 72 -42.9762
E-fermi : -5.1959 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0564 2.00000
2 -25.0077 2.00000
3 -24.5323 2.00000
4 -24.4533 2.00000
5 -24.1552 2.00000
6 -24.0550 2.00000
7 -23.6490 2.00000
8 -23.5389 2.00000
9 -20.5314 2.00000
10 -20.5133 2.00000
11 -20.3467 2.00000
12 -20.3291 2.00000
13 -19.5429 2.00000
14 -19.5316 2.00000
15 -17.2982 2.00000
16 -17.2354 2.00000
17 -16.8099 2.00000
18 -16.7147 2.00000
19 -16.4003 2.00000
20 -16.2869 2.00000
21 -13.7208 2.00000
22 -13.5904 2.00000
23 -13.3816 2.00000
24 -13.2275 2.00000
25 -12.8090 2.00000
26 -12.7513 2.00000
27 -12.5558 2.00000
28 -12.4998 2.00000
29 -12.2716 2.00000
30 -12.1298 2.00000
31 -11.7128 2.00000
32 -11.6155 2.00000
33 -11.4505 2.00000
34 -11.4099 2.00000
35 -11.3299 2.00000
36 -11.2831 2.00000
37 -10.5572 2.00000
38 -10.5294 2.00000
39 -10.2595 2.00000
40 -10.1832 2.00000
41 -10.0056 2.00000
42 -9.9359 2.00000
43 -9.8480 2.00000
44 -9.7903 2.00000
45 -9.6467 2.00000
46 -9.6275 2.00000
47 -9.5648 2.00000
48 -9.4853 2.00000
49 -9.4439 2.00000
50 -9.3716 2.00000
51 -9.2754 2.00000
52 -9.1836 2.00000
53 -9.1455 2.00000
54 -9.0849 2.00000
55 -9.0653 2.00000
56 -8.9500 2.00000
57 -8.7951 2.00000
58 -8.7152 2.00000
59 -8.6346 2.00000
60 -8.6292 2.00000
61 -8.4859 2.00000
62 -8.4463 2.00000
63 -8.2351 2.00000
64 -8.1939 2.00000
65 -8.1010 2.00000
66 -8.0611 2.00000
67 -7.9298 2.00000
68 -7.9117 2.00000
69 -7.8511 2.00000
70 -7.8018 2.00000
71 -7.5439 2.00000
72 -7.4734 2.00000
73 -7.4513 2.00000
74 -7.3565 2.00000
75 -7.1937 2.00000
76 -7.1051 2.00000
77 -7.0803 2.00000
78 -7.0296 2.00000
79 -6.8796 2.00000
80 -6.8313 2.00000
81 -6.7721 2.00000
82 -6.7278 2.00000
83 -6.6848 2.00000
84 -6.5666 2.00000
85 -6.0995 2.00000
86 -6.0362 2.00000
87 -5.9519 2.00000
88 -5.8916 2.00001
89 -5.4131 2.06383
90 -5.3852 2.03740
91 -5.3627 1.99649
92 -5.3310 1.90227
93 -0.8351 -0.00000
94 -0.7631 -0.00000
95 -0.3783 -0.00000
96 -0.3262 -0.00000
97 -0.2001 -0.00000
98 -0.1152 -0.00000
99 -0.0483 -0.00000
100 -0.0313 -0.00000
101 0.1484 0.00000
102 0.2459 0.00000
103 0.2843 0.00000
104 0.3332 0.00000
105 0.3843 0.00000
106 0.4017 0.00000
107 0.5212 0.00000
108 0.5235 0.00000
109 0.5486 0.00000
110 0.6061 0.00000
111 0.6374 0.00000
112 0.6613 0.00000
113 0.6760 0.00000
114 0.6984 0.00000
115 0.7481 0.00000
116 0.7738 0.00000
117 0.8049 0.00000
118 0.8169 0.00000
119 0.8370 0.00000
120 0.8499 0.00000
121 0.9060 0.00000
122 0.9213 0.00000
123 0.9313 0.00000
124 1.0471 0.00000
125 1.0601 0.00000
126 1.0807 0.00000
127 1.0895 0.00000
128 1.1174 0.00000
129 1.1716 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.104 0.201 -0.039 0.015 0.031 -0.006
-3.082 1.335 -0.078 -0.158 0.038 -0.009 -0.017 0.004
0.104 -0.078 1.593 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.158 0.000 1.588 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.006 0.001 1.603 0.005 -0.002 0.125
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 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 4987.31226 3843.36708 5333.47786 623.13728 -444.51806 1337.63369
Hartree 6977.26128 5966.31704 7577.76553 530.84893 -379.01381 1300.04651
E(xc) -723.85999 -724.08199 -723.93399 0.23972 -0.28405 -0.11729
Local -13955.32022-11797.25806-14880.47673 -1148.52503 803.35031 -2641.34831
n-local -65.64489 -62.75117 -64.89234 -0.05240 0.04603 -1.76407
augment 10.97031 10.14664 10.11773 -0.28300 1.41279 -0.00902
Kinetic 2746.46594 2740.28769 2723.63767 -5.50747 18.95544 5.61890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0525700 -11.2100233 -11.5415190 -0.1419571 -0.0513504 0.0604061
in kB -1.7895555 -1.9956050 -2.0546178 -0.0252712 -0.0091414 0.0107535
external PRESSURE = -1.9465928 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
-----------------------------------------------------------------------------------------------
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0.557E+02 0.183E+03 0.243E+02 -.553E+02 -.180E+03 -.239E+02 -.354E+00 -.301E+01 -.381E+00 0.165E-03 -.458E-04 0.611E-04
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0.794E+02 -.567E+02 -.960E+02 -.765E+02 0.563E+02 0.949E+02 -.284E+01 0.360E+00 0.112E+01 -.257E-03 0.175E-03 0.107E-03
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-.379E+02 -.605E+02 0.765E+02 0.411E+02 0.669E+02 -.795E+02 -.323E+01 -.657E+01 0.310E+01 -.392E-04 -.520E-04 -.441E-04
0.136E+02 -.606E+01 -.819E+02 -.136E+02 0.528E+01 0.872E+02 -.171E-01 0.772E+00 -.533E+01 -.697E-04 0.457E-04 0.376E-04
0.427E+02 0.272E+02 0.369E+01 -.459E+02 -.311E+02 -.587E+01 0.307E+01 0.390E+01 0.221E+01 -.707E-04 0.473E-04 0.235E-04
0.425E+02 -.637E+02 -.870E+01 -.449E+02 0.685E+02 0.768E+01 0.234E+01 -.473E+01 0.101E+01 -.507E-04 -.139E-05 0.313E-04
0.116E+02 -.817E+02 0.141E+02 -.118E+02 0.866E+02 -.162E+02 0.206E+00 -.494E+01 0.211E+01 -.238E-04 -.200E-04 0.216E-04
0.426E+01 -.354E+02 -.733E+02 -.400E+01 0.360E+02 0.786E+02 -.252E+00 -.567E+00 -.532E+01 -.216E-04 -.144E-04 0.938E-04
0.621E+02 -.144E+02 -.503E+00 -.669E+02 0.120E+02 -.566E+00 0.475E+01 0.232E+01 0.105E+01 -.555E-04 -.340E-04 0.217E-04
-.323E+02 -.886E+02 0.870E+02 0.340E+02 0.947E+02 -.919E+02 -.173E+01 -.623E+01 0.503E+01 -.154E-04 -.600E-04 -.448E-04
-.361E+02 -.903E+02 -.722E+02 0.364E+02 0.967E+02 0.783E+02 -.268E+00 -.612E+01 -.587E+01 -.276E-04 0.599E-04 0.122E-03
-.460E+02 0.151E+02 0.513E+02 0.467E+02 -.152E+02 -.542E+02 -.694E+00 0.168E+00 0.298E+01 0.558E-04 0.470E-04 -.652E-04
-.710E+02 0.260E+02 -.191E+02 0.734E+02 -.268E+02 0.208E+02 -.243E+01 0.848E+00 -.171E+01 0.731E-04 -.402E-05 -.802E-05
0.375E+02 0.433E+02 -.614E+00 -.401E+02 -.447E+02 0.163E+01 0.265E+01 0.131E+01 -.102E+01 -.153E-03 -.470E-06 0.120E-04
0.693E+01 0.805E+00 0.519E+02 -.747E+01 0.969E+00 -.543E+02 0.535E+00 -.180E+01 0.246E+01 -.849E-04 0.851E-04 -.763E-04
0.377E+02 -.232E+01 -.278E+02 -.400E+02 0.426E+01 0.280E+02 0.235E+01 -.196E+01 -.265E+00 -.126E-03 0.420E-04 0.223E-04
0.179E+02 0.570E+02 -.250E+02 -.189E+02 -.598E+02 0.254E+02 0.105E+01 0.285E+01 -.420E+00 -.675E-04 -.306E-04 0.260E-05
-.256E+02 -.579E+02 -.559E+02 0.267E+02 0.646E+02 0.576E+02 -.106E+01 -.685E+01 -.175E+01 -.799E-05 0.745E-04 0.453E-04
-.755E+02 0.578E+02 -.461E+02 0.816E+02 -.623E+02 0.478E+02 -.578E+01 0.431E+01 -.165E+01 0.408E-04 -.197E-04 0.180E-04
-.703E+02 0.114E+02 0.652E+02 0.758E+02 -.971E+01 -.703E+02 -.527E+01 -.157E+01 0.489E+01 0.234E-03 0.965E-04 -.197E-03
-.339E+02 0.835E+02 -.316E+02 0.356E+02 -.887E+02 0.355E+02 -.184E+01 0.538E+01 -.411E+01 0.792E-04 -.205E-03 0.188E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.590E+02 -.342E+02 0.298E-12 -.441E-12 -.483E-12 -.381E+02 0.589E+02 0.342E+02 -.122E-02 -.816E-03 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24781 10.56237 4.70542 -0.039814 -0.000846 -0.010961
7.78519 7.94501 3.99642 -0.007425 -0.042932 -0.027517
3.88610 9.14492 3.22900 -0.019498 0.002762 -0.005943
19.61147 12.77245 7.47516 0.024513 0.015777 0.015644
16.72862 11.59609 7.57011 0.069847 -0.057957 -0.007512
18.07839 15.50214 7.46229 0.012275 -0.014139 -0.008260
7.85347 9.80647 4.07904 0.129992 0.063209 0.055487
4.84329 10.73234 3.49704 -0.006035 0.011711 0.012751
10.59716 10.81627 5.23362 0.075275 -0.025476 -0.035095
13.24402 9.50190 5.19527 0.040513 -0.054059 0.051819
11.02755 8.46158 7.09417 0.006362 0.003642 -0.006774
18.42086 11.48980 6.78913 -0.102679 0.065958 -0.084619
19.52084 14.50325 6.79785 -0.053560 -0.041135 -0.009163
19.30456 8.43154 6.71647 0.007777 -0.076237 -0.055042
17.34297 6.40400 5.65053 0.028622 0.134344 -0.071215
17.18834 7.30511 8.56938 0.142437 -0.024637 0.187852
8.21685 10.42176 2.58684 0.114436 -0.050638 0.111897
9.05969 10.23753 5.13309 -0.218229 -0.080792 -0.088559
5.56999 11.25791 2.08223 0.007062 -0.007475 0.027720
3.78856 11.95126 3.92818 0.021544 -0.009275 -0.024958
18.26059 11.66031 5.14790 0.118666 0.132062 -0.027079
19.02428 9.99723 7.12816 0.004765 -0.050935 0.027744
19.41758 14.26455 5.14192 0.014873 0.166429 -0.095145
20.93562 15.34841 7.04335 0.011346 -0.190574 -0.202417
11.63369 9.55011 5.85382 -0.053948 0.001443 -0.013490
10.14380 9.20963 8.37421 0.209667 0.064771 0.107338
13.85436 11.11663 5.23739 0.048149 0.006645 0.057519
17.93757 7.39017 6.97882 -0.032456 -0.001495 0.016631
18.26262 7.69449 9.86528 -0.500053 0.281692 -0.192977
18.37038 5.14445 5.06329 -0.157384 -0.272762 0.419521
5.89677 10.00124 5.58811 0.002894 -0.013166 0.007572
6.48440 11.58091 5.05938 0.018343 0.021402 -0.001083
7.46924 10.87443 2.15045 -0.111721 0.045433 -0.079162
7.62148 7.48010 4.97956 0.003782 0.014585 0.013406
8.73329 7.55782 3.59295 -0.001927 -0.012618 0.007929
6.98083 7.61637 3.31929 0.013622 -0.009138 0.016612
3.09429 9.27945 2.47574 -0.000807 -0.001730 0.002586
3.41099 8.79988 4.16119 0.000465 0.000528 -0.004199
4.54494 8.33660 2.87790 0.010040 0.008826 0.000405
5.00829 11.72096 1.44159 -0.012539 0.019188 -0.026472
2.93297 11.69143 4.30010 -0.041476 0.000781 0.014975
11.10082 11.23028 3.89578 -0.008412 0.005368 -0.015189
10.55551 11.98129 6.16195 0.001229 0.021828 0.024407
13.99363 8.47855 5.99234 0.007941 0.006191 -0.000251
13.29812 9.10924 3.75727 -0.030656 -0.011065 -0.047840
10.08777 7.47744 6.48776 -0.015005 -0.020474 -0.010277
12.21372 7.77638 7.67889 0.001045 0.009087 0.006077
9.19991 9.53657 8.19868 -0.158727 0.034329 -0.035001
10.61568 9.83666 9.02757 -0.043036 -0.093936 -0.086325
14.61516 11.37632 4.61399 0.042257 0.033387 -0.059825
13.96469 11.57785 6.13808 0.020893 0.028411 0.014488
19.47874 12.79844 8.57032 0.052113 0.026584 0.016889
20.64011 12.41420 7.28876 -0.026838 -0.009953 0.012263
18.66893 12.47973 4.78836 -0.074518 -0.129502 0.090347
16.74267 11.44238 8.65863 0.016756 -0.009925 0.008388
16.10721 10.80860 7.12003 -0.100737 -0.010326 0.033131
16.25752 12.56613 7.36225 -0.050067 0.064294 -0.003817
18.04806 16.51211 7.02571 0.007283 0.004677 -0.019805
18.14545 15.61438 8.55592 0.008369 -0.000733 0.014012
17.11406 15.01785 7.24463 0.031574 -0.012293 -0.017594
19.62312 15.02106 4.56401 -0.032648 -0.132545 0.104052
20.93763 16.03828 7.71572 0.003016 0.217166 0.204391
19.63916 8.32514 5.26138 0.015997 0.002825 0.025320
20.47816 8.01857 7.53792 0.000090 -0.025838 -0.006734
16.08984 5.78094 6.15671 -0.032171 -0.035715 0.005182
17.09705 7.27326 4.46257 -0.004048 -0.026477 0.029811
16.05461 8.27225 8.69225 0.040342 -0.014619 -0.042989
16.69247 5.90596 8.75838 0.034998 0.063986 -0.038958
18.42560 8.67129 10.10494 0.047631 -0.144807 0.008192
19.05770 7.11338 10.08001 0.322648 -0.145800 0.090762
19.10375 5.36455 4.40441 0.226154 0.071617 -0.211310
18.64974 4.36809 5.67026 -0.081193 0.211083 -0.169563
-----------------------------------------------------------------------------------
total drift: 0.008350 -0.064574 0.006089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4879153641 eV
energy without entropy= -383.5376675896 energy(sigma->0) = -383.50449944
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.671 1.503 0.017 2.191
7 0.667 0.958 0.332 1.957
8 0.673 0.959 0.318 1.949
9 0.678 0.963 0.269 1.910
10 0.680 0.987 0.239 1.906
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.964
13 0.672 0.958 0.318 1.947
14 0.673 0.964 0.274 1.912
15 0.678 0.980 0.235 1.894
16 0.679 0.975 0.234 1.887
17 1.243 2.951 0.010 4.205
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.242 2.949 0.010 4.201
24 1.245 2.948 0.011 4.203
25 0.974 2.195 0.006 3.175
26 0.964 2.233 0.014 3.211
27 0.967 2.232 0.014 3.213
28 0.974 2.193 0.006 3.173
29 0.960 2.244 0.014 3.217
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 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 0.163 0.002 0.000 0.165
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 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.163
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 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.163 0.004 0.000 0.168
71 0.163 0.004 0.000 0.167
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 688.703
User time (sec): 612.519
System time (sec): 76.183
Elapsed time (sec): 689.312
Maximum memory used (kb): 1307804.
Average memory used (kb): N/A
Minor page faults: 374637
Major page faults: 0
Voluntary context switches: 12208