iterations/neb0_image06_iter31_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 04:38:38
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.486- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.551 0.582 0.493- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.359- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.607 0.576 0.440- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.282 0.522 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.330- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.768 0.456- 62 0.97 13 1.66
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.572- 49 1.02 48 1.02 11 1.73
27 0.467 0.556 0.360- 51 1.02 50 1.03 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.76
29 0.601 0.386 0.645- 70 1.02 69 1.02 16 1.72
30 0.605 0.258 0.326- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.344- 2 1.10
35 0.300 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.474 0.424 0.414- 10 1.51
45 0.452 0.454 0.263- 10 1.49
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.320- 27 1.03
51 0.471 0.578 0.421- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.551 0.574 0.565- 5 1.10
56 0.531 0.542 0.461- 5 1.10
57 0.535 0.630 0.478- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.570- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215815990 0.526736570 0.327058460
0.267801480 0.396497950 0.278510310
0.137566310 0.455502850 0.228348990
0.645834950 0.639719770 0.485518620
0.550714730 0.582143220 0.492602910
0.594446910 0.776142180 0.485239920
0.269657830 0.489673410 0.285193160
0.169120810 0.535200300 0.246174170
0.360989920 0.539124570 0.361281680
0.448960710 0.473957720 0.358686830
0.375333080 0.421602600 0.486307020
0.606501760 0.575876470 0.439509510
0.642256120 0.726049100 0.440384860
0.635339450 0.422404940 0.434129940
0.570380490 0.321177060 0.363746160
0.565144600 0.367135140 0.558769020
0.282259910 0.522431730 0.187171200
0.309490850 0.510422100 0.356293100
0.193607820 0.561345260 0.152014320
0.133684610 0.596135400 0.273388320
0.601789940 0.583949930 0.329840820
0.625346150 0.500430420 0.461720950
0.638059950 0.714802680 0.330012210
0.689697820 0.767547860 0.456134660
0.395316460 0.475556440 0.402704690
0.346299390 0.459581290 0.571682710
0.467207240 0.556013450 0.360013450
0.589857120 0.370396690 0.452081370
0.600566830 0.385874920 0.645271980
0.605265110 0.258387520 0.326015990
0.204200160 0.498170340 0.385569630
0.223684480 0.577586430 0.351143350
0.256822180 0.542960560 0.156685860
0.262604770 0.373464120 0.344305200
0.299502890 0.377455260 0.251705800
0.241007990 0.379540550 0.233752090
0.111023710 0.461762700 0.178345960
0.122005490 0.437862900 0.290581460
0.159899370 0.415585390 0.204788610
0.175058900 0.584215530 0.108762320
0.105346650 0.583729830 0.299378090
0.377460040 0.558965330 0.271444730
0.360122890 0.597903150 0.422702780
0.474387510 0.423710510 0.413544830
0.451856850 0.454312910 0.262806710
0.343932980 0.372357050 0.445809410
0.415077090 0.387599030 0.525112630
0.314708120 0.476191490 0.560323730
0.362310650 0.490198730 0.615385730
0.493842520 0.567658240 0.319930580
0.471084100 0.577526630 0.421060220
0.640561800 0.640623670 0.558285240
0.679944720 0.621214210 0.473334230
0.614573710 0.625535610 0.306348810
0.550654340 0.573665940 0.565176890
0.531484590 0.541688260 0.461184970
0.534690460 0.630250150 0.478163430
0.593700880 0.826598400 0.455880390
0.596543560 0.781729900 0.558170850
0.562319630 0.752115310 0.470185720
0.645782870 0.752323350 0.291995800
0.689975530 0.802404900 0.501074590
0.646737870 0.417575440 0.337138640
0.674542500 0.402231310 0.488883470
0.528575240 0.289238870 0.396571210
0.562178480 0.364173620 0.284051990
0.528051070 0.416419170 0.565586250
0.548004320 0.297598160 0.570402670
0.606877750 0.434512350 0.660636280
0.627504990 0.356694410 0.658804270
0.629903160 0.269537630 0.281875800
0.614816760 0.220596090 0.367109520
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)
0.21581599 0.52673657 0.32705846
0.26780148 0.39649795 0.27851031
0.13756631 0.45550285 0.22834899
0.64583495 0.63971977 0.48551862
0.55071473 0.58214322 0.49260291
0.59444691 0.77614218 0.48523992
0.26965783 0.48967341 0.28519316
0.16912081 0.53520030 0.24617417
0.36098992 0.53912457 0.36128168
0.44896071 0.47395772 0.35868683
0.37533308 0.42160260 0.48630702
0.60650176 0.57587647 0.43950951
0.64225612 0.72604910 0.44038486
0.63533945 0.42240494 0.43412994
0.57038049 0.32117706 0.36374616
0.56514460 0.36713514 0.55876902
0.28225991 0.52243173 0.18717120
0.30949085 0.51042210 0.35629310
0.19360782 0.56134526 0.15201432
0.13368461 0.59613540 0.27338832
0.60178994 0.58394993 0.32984082
0.62534615 0.50043042 0.46172095
0.63805995 0.71480268 0.33001221
0.68969782 0.76754786 0.45613466
0.39531646 0.47555644 0.40270469
0.34629939 0.45958129 0.57168271
0.46720724 0.55601345 0.36001345
0.58985712 0.37039669 0.45208137
0.60056683 0.38587492 0.64527198
0.60526511 0.25838752 0.32601599
0.20420016 0.49817034 0.38556963
0.22368448 0.57758643 0.35114335
0.25682218 0.54296056 0.15668586
0.26260477 0.37346412 0.34430520
0.29950289 0.37745526 0.25170580
0.24100799 0.37954055 0.23375209
0.11102371 0.46176270 0.17834596
0.12200549 0.43786290 0.29058146
0.15989937 0.41558539 0.20478861
0.17505890 0.58421553 0.10876232
0.10534665 0.58372983 0.29937809
0.37746004 0.55896533 0.27144473
0.36012289 0.59790315 0.42270278
0.47438751 0.42371051 0.41354483
0.45185685 0.45431291 0.26280671
0.34393298 0.37235705 0.44580941
0.41507709 0.38759903 0.52511263
0.31470812 0.47619149 0.56032373
0.36231065 0.49019873 0.61538573
0.49384252 0.56765824 0.31993058
0.47108410 0.57752663 0.42106022
0.64056180 0.64062367 0.55828524
0.67994472 0.62121421 0.47333423
0.61457371 0.62553561 0.30634881
0.55065434 0.57366594 0.56517689
0.53148459 0.54168826 0.46118497
0.53469046 0.63025015 0.47816343
0.59370088 0.82659840 0.45588039
0.59654356 0.78172990 0.55817085
0.56231963 0.75211531 0.47018572
0.64578287 0.75232335 0.29199580
0.68997553 0.80240490 0.50107459
0.64673787 0.41757544 0.33713864
0.67454250 0.40223131 0.48888347
0.52857524 0.28923887 0.39657121
0.56217848 0.36417362 0.28405199
0.52805107 0.41641917 0.56558625
0.54800432 0.29759816 0.57040267
0.60687775 0.43451235 0.66063628
0.62750499 0.35669441 0.65880427
0.62990316 0.26953763 0.28187580
0.61481676 0.22059609 0.36710952
position of ions in cartesian coordinates (Angst):
6.47447970 10.53473140 4.90587690
8.03404440 7.92995900 4.17765465
4.12698930 9.11005700 3.42523485
19.37504850 12.79439540 7.28277930
16.52144190 11.64286440 7.38904365
17.83340730 15.52284360 7.27859880
8.08973490 9.79346820 4.27789740
5.07362430 10.70400600 3.69261255
10.82969760 10.78249140 5.41922520
13.46882130 9.47915440 5.38030245
11.25999240 8.43205200 7.29460530
18.19505280 11.51752940 6.59264265
19.26768360 14.52098200 6.60577290
19.06018350 8.44809880 6.51194910
17.11141470 6.42354120 5.45619240
16.95433800 7.34270280 8.38153530
8.46779730 10.44863460 2.80756800
9.28472550 10.20844200 5.34439650
5.80823460 11.22690520 2.28021480
4.01053830 11.92270800 4.10082480
18.05369820 11.67899860 4.94761230
18.76038450 10.00860840 6.92581425
19.14179850 14.29605360 4.95018315
20.69093460 15.35095720 6.84201990
11.85949380 9.51112880 6.04057035
10.38898170 9.19162580 8.57524065
14.01621720 11.12026900 5.40020175
17.69571360 7.40793380 6.78122055
18.01700490 7.71749840 9.67907970
18.15795330 5.16775040 4.89023985
6.12600480 9.96340680 5.78354445
6.71053440 11.55172860 5.26715025
7.70466540 10.85921120 2.35028790
7.87814310 7.46928240 5.16457800
8.98508670 7.54910520 3.77558700
7.23023970 7.59081100 3.50628135
3.33071130 9.23525400 2.67518940
3.66016470 8.75725800 4.35872190
4.79698110 8.31170780 3.07182915
5.25176700 11.68431060 1.63143480
3.16039950 11.67459660 4.49067135
11.32380120 11.17930660 4.07167095
10.80368670 11.95806300 6.34054170
14.23162530 8.47421020 6.20317245
13.55570550 9.08625820 3.94210065
10.31798940 7.44714100 6.68714115
12.45231270 7.75198060 7.87668945
9.44124360 9.52382980 8.40485595
10.86931950 9.80397460 9.23078595
14.81527560 11.35316480 4.79895870
14.13252300 11.55053260 6.31590330
19.21685400 12.81247340 8.37427860
20.39834160 12.42428420 7.10001345
18.43721130 12.51071220 4.59523215
16.51963020 11.47331880 8.47765335
15.94453770 10.83376520 6.91777455
16.04071380 12.60500300 7.17245145
17.81102640 16.53196800 6.83820585
17.89630680 15.63459800 8.37256275
16.86958890 15.04230620 7.05278580
19.37348610 15.04646700 4.37993700
20.69926590 16.04809800 7.51611885
19.40213610 8.35150880 5.05707960
20.23627500 8.04462620 7.33325205
15.85725720 5.78477740 5.94856815
16.86535440 7.28347240 4.26077985
15.84153210 8.32838340 8.48379375
16.44012960 5.95196320 8.55604005
18.20633250 8.69024700 9.90954420
18.82514970 7.13388820 9.88206405
18.89709480 5.39075260 4.22813700
18.44450280 4.41192180 5.50664280
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2395
Maximum index for augmentation-charges 1427 (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) : 0.1449871E+04 (-0.4422067E+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 = 14837.40454276
-Hartree energ DENC = -20354.46975044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13285992
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00733460
eigenvalues EBANDS = -1103.05431263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.87062640 eV
energy without entropy = 1449.86329181 energy(sigma->0) = 1449.86818154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218635E+04 (-0.1142590E+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 = 14837.40454276
-Hartree energ DENC = -20354.46975044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13285992
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05707380
eigenvalues EBANDS = -2321.73867399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.23600425 eV
energy without entropy = 231.17893044 energy(sigma->0) = 231.21697965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5964054E+03 (-0.5931170E+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 = 14837.40454276
-Hartree energ DENC = -20354.46975044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13285992
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02570011
eigenvalues EBANDS = -2918.11273488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.16943033 eV
energy without entropy = -365.19513044 energy(sigma->0) = -365.17799703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6802191E+02 (-0.6778234E+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 = 14837.40454276
-Hartree energ DENC = -20354.46975044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13285992
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03964635
eigenvalues EBANDS = -2986.14859576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19134497 eV
energy without entropy = -433.23099133 energy(sigma->0) = -433.20456042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1511207E+01 (-0.1508391E+01)
number of electron 183.9999934 magnetization
augmentation part 8.2832675 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -20354.46975044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13285992
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04005540
eigenvalues EBANDS = -2987.66021200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70255216 eV
energy without entropy = -434.74260756 energy(sigma->0) = -434.71590396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579438E+02 (-0.1483337E+02)
number of electron 183.9999942 magnetization
augmentation part 6.3847658 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21185E+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 = 14837.40454276
-Hartree energ DENC = -20782.56687700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38361973
PAW double counting = 10128.38100251 -9982.89004176
entropy T*S EENTRO = 0.03949492
eigenvalues EBANDS = -2533.90161980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90817304 eV
energy without entropy = -388.94766796 energy(sigma->0) = -388.92133801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430224E+01 (-0.1316371E+01)
number of electron 183.9999944 magnetization
augmentation part 6.0971193 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -20924.72841758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52602809
PAW double counting = 15024.37144095 -14879.59484157
entropy T*S EENTRO = 0.01707931
eigenvalues EBANDS = -2395.71548679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47794924 eV
energy without entropy = -385.49502855 energy(sigma->0) = -385.48364234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477577E+01 (-0.1806990E+00)
number of electron 183.9999944 magnetization
augmentation part 6.1897801 magnetization
Broyden mixing:
rms(total) = 0.42750E+00 rms(broyden)= 0.42745E+00
rms(prec ) = 0.44692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2743 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -20998.90093461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52323945
PAW double counting = 17265.68208423 -17121.12164725
entropy T*S EENTRO = 0.04926459
eigenvalues EBANDS = -2323.87862748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00037272 eV
energy without entropy = -384.04963730 energy(sigma->0) = -384.01679425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5340450E+00 (-0.1163687E+00)
number of electron 183.9999944 magnetization
augmentation part 6.1660529 magnetization
Broyden mixing:
rms(total) = 0.10320E+00 rms(broyden)= 0.10307E+00
rms(prec ) = 0.12322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.3209 1.0522 1.0522 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21082.72511670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64428447
PAW double counting = 18941.13328010 -18796.87359811
entropy T*S EENTRO = 0.02974371
eigenvalues EBANDS = -2243.32116955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46632773 eV
energy without entropy = -383.49607144 energy(sigma->0) = -383.47624230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6474602E-01 (-0.1014171E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1540272 magnetization
Broyden mixing:
rms(total) = 0.84144E-01 rms(broyden)= 0.84112E-01
rms(prec ) = 0.10124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.2750 1.2677 0.9292 1.0451 1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21102.30520530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19853467
PAW double counting = 19029.15644589 -18884.87531927
entropy T*S EENTRO = 0.04048596
eigenvalues EBANDS = -2224.26277201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40158171 eV
energy without entropy = -383.44206767 energy(sigma->0) = -383.41507703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475886E-01 (-0.9701285E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1506697 magnetization
Broyden mixing:
rms(total) = 0.92322E-01 rms(broyden)= 0.92135E-01
rms(prec ) = 0.10717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.0759 1.8706 1.0675 1.0675 0.7020 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21118.29396983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44645942
PAW double counting = 19016.51859503 -18872.16978722
entropy T*S EENTRO = 0.04904412
eigenvalues EBANDS = -2208.56341272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36682285 eV
energy without entropy = -383.41586697 energy(sigma->0) = -383.38317089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1918164E-01 (-0.1787795E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1516600 magnetization
Broyden mixing:
rms(total) = 0.50448E-01 rms(broyden)= 0.50130E-01
rms(prec ) = 0.65337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.3022 2.3022 1.1023 1.1023 0.7864 0.7864 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21130.59691072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64691211
PAW double counting = 18998.40681672 -18854.02225367
entropy T*S EENTRO = 0.04958015
eigenvalues EBANDS = -2196.47803417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34764122 eV
energy without entropy = -383.39722136 energy(sigma->0) = -383.36416793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1681348E-01 (-0.3269265E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1484333 magnetization
Broyden mixing:
rms(total) = 0.37294E-01 rms(broyden)= 0.37147E-01
rms(prec ) = 0.47546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.5829 2.5829 1.1171 1.1171 0.9408 0.8389 0.8389 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21147.63374128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94045071
PAW double counting = 18996.74164967 -18852.32217705
entropy T*S EENTRO = 0.05112342
eigenvalues EBANDS = -2179.75438157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33082773 eV
energy without entropy = -383.38195115 energy(sigma->0) = -383.34786887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2323903E-02 (-0.1492799E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1453030 magnetization
Broyden mixing:
rms(total) = 0.39322E-01 rms(broyden)= 0.39292E-01
rms(prec ) = 0.46751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
2.6514 2.6514 1.1261 1.1261 0.9303 0.9303 0.9109 0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21161.05358747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13196189
PAW double counting = 18982.14123649 -18837.70070464
entropy T*S EENTRO = 0.05120543
eigenvalues EBANDS = -2166.54486389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32850383 eV
energy without entropy = -383.37970926 energy(sigma->0) = -383.34557231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1689023E-02 (-0.1352447E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1459247 magnetization
Broyden mixing:
rms(total) = 0.16700E-01 rms(broyden)= 0.16589E-01
rms(prec ) = 0.23743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
2.9839 2.5637 1.1568 1.1568 0.9655 0.9655 0.9836 0.5777 0.4554 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21166.66320079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19100849
PAW double counting = 18972.65365524 -18828.20671595
entropy T*S EENTRO = 0.05100654
eigenvalues EBANDS = -2161.00219474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33019285 eV
energy without entropy = -383.38119939 energy(sigma->0) = -383.34719503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6015168E-02 (-0.3946594E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1451970 magnetization
Broyden mixing:
rms(total) = 0.19787E-01 rms(broyden)= 0.19769E-01
rms(prec ) = 0.25120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
3.7429 2.4613 1.8179 1.1694 1.1694 1.0203 1.0203 0.8151 0.8151 0.4016
0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21173.31623561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25164942
PAW double counting = 18964.35252848 -18819.89643603
entropy T*S EENTRO = 0.05088002
eigenvalues EBANDS = -2154.42484266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33620802 eV
energy without entropy = -383.38708804 energy(sigma->0) = -383.35316803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1295766E-01 (-0.8769285E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1449742 magnetization
Broyden mixing:
rms(total) = 0.14047E-01 rms(broyden)= 0.13984E-01
rms(prec ) = 0.16673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
4.2430 2.5307 1.9416 1.1634 1.0360 1.0360 0.8683 0.8683 0.8094 0.8094
0.3958 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21184.69125371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34048725
PAW double counting = 18953.07896278 -18808.61623765
entropy T*S EENTRO = 0.05161553
eigenvalues EBANDS = -2143.15898824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34916568 eV
energy without entropy = -383.40078121 energy(sigma->0) = -383.36637086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5333389E-02 (-0.2839368E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1448966 magnetization
Broyden mixing:
rms(total) = 0.10216E-01 rms(broyden)= 0.10180E-01
rms(prec ) = 0.12222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
4.2179 2.5307 1.7823 1.3614 0.8989 0.8989 1.0073 1.0073 0.8795 0.8000
0.3941 0.3941 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21188.32740811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35271311
PAW double counting = 18942.23523304 -18797.76966967
entropy T*S EENTRO = 0.05021494
eigenvalues EBANDS = -2139.54183074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35449907 eV
energy without entropy = -383.40471401 energy(sigma->0) = -383.37123738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3717364E-02 (-0.9355163E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1448325 magnetization
Broyden mixing:
rms(total) = 0.86029E-02 rms(broyden)= 0.85945E-02
rms(prec ) = 0.10495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
5.3551 2.6548 2.4133 1.1817 1.1817 1.2267 1.0846 1.0846 0.7936 0.7936
0.5273 0.5273 0.3953 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21189.06899339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35207695
PAW double counting = 18943.23366792 -18798.76892294
entropy T*S EENTRO = 0.05051522
eigenvalues EBANDS = -2138.80280855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35821643 eV
energy without entropy = -383.40873165 energy(sigma->0) = -383.37505484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8937019E-02 (-0.1276612E-03)
number of electron 183.9999945 magnetization
augmentation part 6.1442647 magnetization
Broyden mixing:
rms(total) = 0.89514E-02 rms(broyden)= 0.89305E-02
rms(prec ) = 0.99669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
5.7236 2.8459 2.3989 1.6740 1.1976 1.1976 1.0353 1.0353 0.8383 0.8383
0.6714 0.5534 0.5534 0.3965 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21193.03962162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36880382
PAW double counting = 18946.25984668 -18801.79670395
entropy T*S EENTRO = 0.05075001
eigenvalues EBANDS = -2134.85647675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36715345 eV
energy without entropy = -383.41790346 energy(sigma->0) = -383.38407012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5102354E-02 (-0.4383704E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1442526 magnetization
Broyden mixing:
rms(total) = 0.40133E-02 rms(broyden)= 0.39956E-02
rms(prec ) = 0.46225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
6.4583 2.8276 2.4493 1.9313 1.1864 1.1864 1.0065 1.0065 0.9609 0.9609
0.6212 0.6212 0.6408 0.6408 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21194.07036120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36377193
PAW double counting = 18948.90219493 -18804.43840018
entropy T*S EENTRO = 0.05109749
eigenvalues EBANDS = -2133.82680713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37225581 eV
energy without entropy = -383.42335330 energy(sigma->0) = -383.38928830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3257758E-02 (-0.2998498E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1445750 magnetization
Broyden mixing:
rms(total) = 0.31240E-02 rms(broyden)= 0.31088E-02
rms(prec ) = 0.35668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
6.8500 3.0926 2.3699 1.9845 1.2574 1.2574 1.1662 1.1662 0.9625 0.9625
0.7879 0.7638 0.7638 0.5621 0.5621 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21194.60982140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35788456
PAW double counting = 18950.29022488 -18805.82482336
entropy T*S EENTRO = 0.05111071
eigenvalues EBANDS = -2133.28633732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37551357 eV
energy without entropy = -383.42662428 energy(sigma->0) = -383.39255047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2628710E-02 (-0.1237952E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1443183 magnetization
Broyden mixing:
rms(total) = 0.16922E-02 rms(broyden)= 0.16881E-02
rms(prec ) = 0.20150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
7.2940 3.5283 2.2780 2.2780 2.1729 1.2362 1.0918 1.0918 0.9851 0.9851
0.8076 0.8076 0.8300 0.8300 0.5545 0.5545 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21194.91466790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35394751
PAW double counting = 18952.40932553 -18807.94427768
entropy T*S EENTRO = 0.05093772
eigenvalues EBANDS = -2132.97965581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37814228 eV
energy without entropy = -383.42907999 energy(sigma->0) = -383.39512151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1852781E-02 (-0.8031839E-05)
number of electron 183.9999944 magnetization
augmentation part 6.1442910 magnetization
Broyden mixing:
rms(total) = 0.97389E-03 rms(broyden)= 0.97243E-03
rms(prec ) = 0.11644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
7.7945 4.2854 2.4001 2.4001 2.0115 1.2132 1.2132 1.0709 1.0709 0.9725
0.9725 0.9557 0.8356 0.7838 0.7838 0.5572 0.5572 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.11670823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34975514
PAW double counting = 18953.33525030 -18808.87013058
entropy T*S EENTRO = 0.05093755
eigenvalues EBANDS = -2132.77534760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37999506 eV
energy without entropy = -383.43093261 energy(sigma->0) = -383.39697424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9217469E-03 (-0.4956985E-05)
number of electron 183.9999944 magnetization
augmentation part 6.1442748 magnetization
Broyden mixing:
rms(total) = 0.77765E-03 rms(broyden)= 0.77370E-03
rms(prec ) = 0.93469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
8.0178 4.5741 2.5295 2.5295 1.7686 1.7686 1.1585 1.1002 1.1002 0.9895
0.9895 0.9964 0.8845 0.8845 0.7686 0.7686 0.5570 0.5570 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.21176848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34840839
PAW double counting = 18954.16133031 -18809.69645783
entropy T*S EENTRO = 0.05100701
eigenvalues EBANDS = -2132.67968457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38091680 eV
energy without entropy = -383.43192381 energy(sigma->0) = -383.39791914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3703195E-03 (-0.1376020E-05)
number of electron 183.9999944 magnetization
augmentation part 6.1442516 magnetization
Broyden mixing:
rms(total) = 0.47432E-03 rms(broyden)= 0.47155E-03
rms(prec ) = 0.55584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.2705 4.8952 2.6340 2.6340 2.1517 2.1517 1.0764 1.0764 1.1311 1.1311
0.9731 0.9731 1.0234 0.8277 0.8277 0.7375 0.7375 0.5571 0.5571 0.3962
0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.25291289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34797057
PAW double counting = 18953.52259329 -18809.05770421
entropy T*S EENTRO = 0.05097316
eigenvalues EBANDS = -2132.63845540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38128712 eV
energy without entropy = -383.43226028 energy(sigma->0) = -383.39827817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2255576E-03 (-0.8904818E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1442661 magnetization
Broyden mixing:
rms(total) = 0.78866E-03 rms(broyden)= 0.78788E-03
rms(prec ) = 0.87250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
8.3184 5.3014 2.8254 2.5529 2.2002 2.2002 1.1025 1.1025 1.0212 1.0212
1.0935 1.0935 1.1060 0.8456 0.8456 0.7744 0.7744 0.7430 0.5567 0.5567
0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.27618662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34772174
PAW double counting = 18953.08759877 -18808.62265042
entropy T*S EENTRO = 0.05097389
eigenvalues EBANDS = -2132.61521841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38151268 eV
energy without entropy = -383.43248657 energy(sigma->0) = -383.39850398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9157176E-04 (-0.4241649E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1442699 magnetization
Broyden mixing:
rms(total) = 0.38032E-03 rms(broyden)= 0.37943E-03
rms(prec ) = 0.42039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
8.4151 5.4773 2.8450 2.5632 2.1571 2.1571 1.2059 1.2059 1.0597 1.0597
1.1188 1.1188 1.0842 0.9193 0.9193 0.8575 0.8575 0.7519 0.7519 0.5571
0.5571 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.28529312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34785646
PAW double counting = 18953.12232089 -18808.65738349
entropy T*S EENTRO = 0.05099026
eigenvalues EBANDS = -2132.60634361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38160425 eV
energy without entropy = -383.43259451 energy(sigma->0) = -383.39860100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4629813E-04 (-0.1810859E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1442638 magnetization
Broyden mixing:
rms(total) = 0.15486E-03 rms(broyden)= 0.15350E-03
rms(prec ) = 0.18716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
8.5016 5.8615 3.2512 2.3616 2.3616 1.9325 1.9325 1.2177 1.2177 1.1336
1.1336 1.0736 1.0736 0.9488 0.9488 0.8778 0.8778 0.8874 0.7647 0.7647
0.5570 0.5570 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.29080726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34785695
PAW double counting = 18953.14622173 -18808.68128639
entropy T*S EENTRO = 0.05098095
eigenvalues EBANDS = -2132.60086490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38165055 eV
energy without entropy = -383.43263150 energy(sigma->0) = -383.39864420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6315390E-04 (-0.2633139E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1442523 magnetization
Broyden mixing:
rms(total) = 0.17100E-03 rms(broyden)= 0.17041E-03
rms(prec ) = 0.18547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
8.6533 6.1418 3.6243 2.5113 2.5113 1.7863 1.7863 1.2375 1.2375 1.1064
1.1064 1.2415 0.9616 0.9616 1.0656 1.0656 0.8726 0.8726 0.8018 0.7641
0.7641 0.5570 0.5570 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.30192242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34798455
PAW double counting = 18953.05954560 -18808.59459862
entropy T*S EENTRO = 0.05096703
eigenvalues EBANDS = -2132.58993821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38171370 eV
energy without entropy = -383.43268073 energy(sigma->0) = -383.39870271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1048457E-04 (-0.6548125E-07)
number of electron 183.9999944 magnetization
augmentation part 6.1442563 magnetization
Broyden mixing:
rms(total) = 0.15773E-03 rms(broyden)= 0.15768E-03
rms(prec ) = 0.17149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
8.6925 6.1561 3.7605 2.4940 2.4940 1.6927 1.6927 1.4610 1.4610 1.3910
1.0936 1.0936 0.9709 0.9709 1.0376 1.0376 0.8674 0.8674 0.3962 0.3962
0.5570 0.5570 0.7769 0.7769 0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.30441407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34787262
PAW double counting = 18952.96767841 -18808.50272849
entropy T*S EENTRO = 0.05097046
eigenvalues EBANDS = -2132.58735148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38172419 eV
energy without entropy = -383.43269465 energy(sigma->0) = -383.39871434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8773399E-05 (-0.3715375E-07)
number of electron 183.9999944 magnetization
augmentation part 6.1442563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.40454276
-Hartree energ DENC = -21195.30677948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34781606
PAW double counting = 18952.92802028 -18808.46305039
entropy T*S EENTRO = 0.05097369
eigenvalues EBANDS = -2132.58496147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38173296 eV
energy without entropy = -383.43270665 energy(sigma->0) = -383.39872419
--------------------------------------------------------------------------------------------------------
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 -57.5666 2 -57.4098 3 -57.9568 4 -57.6530 5 -57.5461
6 -58.0510 7 -93.0442 8 -93.5060 9 -93.0078 10 -92.7519
11 -92.7679 12 -93.1660 13 -93.5951 14 -93.1392 15 -92.8107
16 -92.7896 17 -79.3509 18 -79.6698 19 -80.4177 20 -80.2292
21 -79.5591 22 -79.8332 23 -80.5190 24 -80.3069 25 -71.9506
26 -72.2263 27 -72.1909 28 -71.9422 29 -72.1632 30 -72.3174
31 -41.6872 32 -41.5919 33 -43.4018 34 -41.2066 35 -41.1637
36 -41.2660 37 -41.7521 38 -41.7880 39 -41.7225 40 -44.7498
41 -44.6915 42 -39.6940 43 -39.7112 44 -39.6690 45 -39.7478
46 -39.7005 47 -39.7911 48 -42.9063 49 -42.9379 50 -42.7659
51 -42.9127 52 -41.8092 53 -41.7094 54 -43.5788 55 -41.4044
56 -41.3789 57 -41.5445 58 -41.8396 59 -41.8684 60 -41.8125
61 -44.8358 62 -44.7416 63 -39.8996 64 -39.8441 65 -39.8269
66 -39.7945 67 -39.7508 68 -39.7853 69 -42.9162 70 -42.9227
71 -43.0272 72 -43.0513
E-fermi : -5.1838 XC(G=0): -1.0270 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0820 2.00000
2 -24.9961 2.00000
3 -24.5318 2.00000
4 -24.4414 2.00000
5 -24.1904 2.00000
6 -24.0354 2.00000
7 -23.6779 2.00000
8 -23.5051 2.00000
9 -20.5254 2.00000
10 -20.5123 2.00000
11 -20.3311 2.00000
12 -20.3199 2.00000
13 -19.5490 2.00000
14 -19.4993 2.00000
15 -17.3321 2.00000
16 -17.2160 2.00000
17 -16.8591 2.00000
18 -16.6874 2.00000
19 -16.4363 2.00000
20 -16.2630 2.00000
21 -13.7352 2.00000
22 -13.5774 2.00000
23 -13.3939 2.00000
24 -13.1947 2.00000
25 -12.7833 2.00000
26 -12.7578 2.00000
27 -12.5746 2.00000
28 -12.4990 2.00000
29 -12.2744 2.00000
30 -12.0851 2.00000
31 -11.7240 2.00000
32 -11.5786 2.00000
33 -11.4354 2.00000
34 -11.3322 2.00000
35 -11.3319 2.00000
36 -11.2419 2.00000
37 -10.5651 2.00000
38 -10.5062 2.00000
39 -10.2870 2.00000
40 -10.1636 2.00000
41 -10.0446 2.00000
42 -9.9130 2.00000
43 -9.8799 2.00000
44 -9.7697 2.00000
45 -9.6719 2.00000
46 -9.6560 2.00000
47 -9.5469 2.00000
48 -9.5238 2.00000
49 -9.4121 2.00000
50 -9.4033 2.00000
51 -9.3105 2.00000
52 -9.2358 2.00000
53 -9.1433 2.00000
54 -9.0740 2.00000
55 -9.0647 2.00000
56 -8.9051 2.00000
57 -8.8376 2.00000
58 -8.6844 2.00000
59 -8.6464 2.00000
60 -8.6145 2.00000
61 -8.4884 2.00000
62 -8.4233 2.00000
63 -8.2052 2.00000
64 -8.1622 2.00000
65 -8.1342 2.00000
66 -8.0485 2.00000
67 -7.9140 2.00000
68 -7.8991 2.00000
69 -7.8727 2.00000
70 -7.7739 2.00000
71 -7.5325 2.00000
72 -7.4551 2.00000
73 -7.4472 2.00000
74 -7.3395 2.00000
75 -7.1999 2.00000
76 -7.1134 2.00000
77 -7.0580 2.00000
78 -7.0162 2.00000
79 -6.8904 2.00000
80 -6.8208 2.00000
81 -6.7979 2.00000
82 -6.7009 2.00000
83 -6.6973 2.00000
84 -6.5327 2.00000
85 -6.1069 2.00000
86 -6.0540 2.00000
87 -5.9177 2.00000
88 -5.8547 2.00002
89 -5.4084 2.06727
90 -5.3909 2.05685
91 -5.3461 1.98584
92 -5.3157 1.89001
93 -0.8375 -0.00000
94 -0.7514 -0.00000
95 -0.3856 -0.00000
96 -0.2926 -0.00000
97 -0.1932 -0.00000
98 -0.1108 -0.00000
99 -0.0341 -0.00000
100 0.0043 -0.00000
101 0.1593 0.00000
102 0.2549 0.00000
103 0.2725 0.00000
104 0.3439 0.00000
105 0.3887 0.00000
106 0.4089 0.00000
107 0.5225 0.00000
108 0.5509 0.00000
109 0.5705 0.00000
110 0.6193 0.00000
111 0.6573 0.00000
112 0.6745 0.00000
113 0.6898 0.00000
114 0.7112 0.00000
115 0.7594 0.00000
116 0.7898 0.00000
117 0.8113 0.00000
118 0.8262 0.00000
119 0.8471 0.00000
120 0.8698 0.00000
121 0.9127 0.00000
122 0.9228 0.00000
123 0.9569 0.00000
124 1.0601 0.00000
125 1.0782 0.00000
126 1.0825 0.00000
127 1.1002 0.00000
128 1.1368 0.00000
129 1.1659 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4895.56240 4306.61864 5635.21076 672.73809 -463.36216 1284.85637
Hartree 6863.90740 6437.00550 7894.39969 580.92224 -395.50242 1242.09407
E(xc) -723.87667 -724.24513 -724.02826 0.22822 -0.30283 -0.06839
Local -13749.44448-12732.91816-15498.75385 -1248.00273 838.18464 -2530.17491
n-local -65.31627 -62.22755 -64.27698 -0.31430 0.23405 -1.66121
augment 10.88886 10.16187 10.04787 -0.32148 1.40807 -0.01342
Kinetic 2746.67878 2742.10122 2723.05462 -4.39128 19.54438 6.24727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8372330 -10.7408732 -11.5834190 0.8587639 0.2037267 1.2797799
in kB -1.5732016 -1.9120871 -2.0620768 0.1528769 0.0362674 0.2278260
external PRESSURE = -1.8491218 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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0.601E+02 0.183E+03 0.276E+02 -.597E+02 -.180E+03 -.273E+02 -.336E+00 -.301E+01 -.296E+00 0.204E-03 -.358E-04 0.676E-04
0.156E+03 0.112E+03 0.252E+02 -.154E+03 -.109E+03 -.250E+02 -.168E+01 -.259E+01 -.238E+00 0.769E-04 -.822E-05 0.181E-04
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0.632E+02 -.676E+02 -.107E+03 -.604E+02 0.672E+02 0.106E+03 -.280E+01 0.119E+00 0.920E+00 -.374E-03 0.923E-04 0.256E-04
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0.868E+02 -.192E+02 -.262E+02 -.935E+02 0.215E+02 0.251E+02 0.671E+01 -.225E+01 0.116E+01 0.185E-03 -.426E-04 0.276E-05
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-.381E+02 -.622E+02 0.771E+02 0.411E+02 0.689E+02 -.801E+02 -.307E+01 -.673E+01 0.307E+01 -.286E-04 0.900E-05 -.583E-04
0.114E+02 -.691E+01 -.839E+02 -.114E+02 0.610E+01 0.891E+02 0.670E-01 0.853E+00 -.529E+01 -.729E-04 0.271E-04 0.396E-04
0.339E+02 0.270E+02 0.132E+01 -.369E+02 -.310E+02 -.349E+01 0.283E+01 0.403E+01 0.232E+01 -.141E-03 0.466E-04 -.233E-04
0.397E+02 -.672E+02 -.996E+01 -.421E+02 0.720E+02 0.892E+01 0.236E+01 -.473E+01 0.105E+01 -.892E-04 -.132E-04 0.156E-05
0.106E+02 -.824E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.168E+00 -.493E+01 0.213E+01 -.284E-04 -.361E-04 0.230E-04
0.359E+01 -.362E+02 -.736E+02 -.335E+01 0.367E+02 0.789E+02 -.234E+00 -.565E+00 -.532E+01 -.268E-04 -.270E-04 0.800E-04
0.615E+02 -.160E+02 -.267E+00 -.662E+02 0.137E+02 -.835E+00 0.475E+01 0.231E+01 0.110E+01 -.561E-04 -.444E-04 0.198E-04
-.354E+02 -.894E+02 0.871E+02 0.374E+02 0.956E+02 -.922E+02 -.197E+01 -.628E+01 0.505E+01 -.628E-05 0.188E-05 -.794E-04
-.377E+02 -.903E+02 -.714E+02 0.380E+02 0.963E+02 0.771E+02 -.319E+00 -.600E+01 -.571E+01 -.254E-04 0.194E-04 0.885E-04
-.478E+02 0.152E+02 0.518E+02 0.485E+02 -.154E+02 -.547E+02 -.711E+00 0.144E+00 0.297E+01 0.829E-04 0.121E-03 -.620E-04
-.726E+02 0.260E+02 -.192E+02 0.751E+02 -.268E+02 0.209E+02 -.244E+01 0.828E+00 -.171E+01 0.759E-04 0.423E-04 0.604E-04
0.361E+02 0.458E+02 0.574E+00 -.387E+02 -.472E+02 0.405E+00 0.263E+01 0.133E+01 -.982E+00 -.256E-03 0.177E-04 0.376E-04
0.545E+01 0.245E+01 0.536E+02 -.598E+01 -.706E+00 -.561E+02 0.538E+00 -.178E+01 0.247E+01 -.160E-03 0.167E-03 -.108E-03
0.339E+02 -.144E+01 -.300E+02 -.363E+02 0.348E+01 0.302E+02 0.233E+01 -.202E+01 -.214E+00 -.923E-04 0.579E-04 0.760E-04
0.170E+02 0.585E+02 -.255E+02 -.181E+02 -.614E+02 0.259E+02 0.109E+01 0.285E+01 -.387E+00 -.576E-04 0.191E-04 0.925E-04
-.293E+02 -.575E+02 -.562E+02 0.305E+02 0.643E+02 0.579E+02 -.126E+01 -.686E+01 -.171E+01 -.407E-04 -.707E-04 0.252E-04
-.768E+02 0.578E+02 -.456E+02 0.824E+02 -.619E+02 0.471E+02 -.565E+01 0.415E+01 -.151E+01 -.944E-04 0.927E-04 0.195E-04
-.711E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.380E-03 0.131E-03 -.326E-03
-.359E+02 0.838E+02 -.327E+02 0.378E+02 -.893E+02 0.371E+02 -.196E+01 0.541E+01 -.432E+01 0.143E-03 -.361E-03 0.316E-03
-----------------------------------------------------------------------------------------------
0.361E+02 -.556E+02 -.320E+02 0.156E-12 0.142E-13 -.384E-12 -.361E+02 0.556E+02 0.320E+02 -.162E-02 0.254E-02 0.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47448 10.53473 4.90588 -0.022700 0.003998 -0.008786
8.03404 7.92996 4.17765 -0.009208 -0.002634 -0.004290
4.12699 9.11006 3.42523 -0.006125 -0.001345 -0.003226
19.37505 12.79440 7.28278 0.026559 -0.062682 -0.011770
16.52144 11.64286 7.38904 0.066073 -0.228804 0.059885
17.83341 15.52284 7.27860 0.022475 -0.005029 -0.012129
8.08973 9.79347 4.27790 0.037734 0.024864 0.030157
5.07362 10.70401 3.69261 -0.010719 0.009734 -0.011701
10.82970 10.78249 5.41923 0.016392 0.007628 -0.015211
13.46882 9.47915 5.38030 -0.001224 -0.080301 0.053236
11.25999 8.43205 7.29461 0.029626 0.006387 -0.091857
18.19505 11.51753 6.59264 0.010933 0.014692 -0.054432
19.26768 14.52098 6.60577 0.006313 -0.036965 0.013584
19.06018 8.44810 6.51195 0.024256 -0.030856 -0.069692
17.11141 6.42354 5.45619 -0.048471 -0.000389 -0.099048
16.95434 7.34270 8.38154 0.047475 -0.068875 -0.032045
8.46780 10.44863 2.80757 0.003385 -0.024555 0.007656
9.28473 10.20844 5.34440 -0.072814 0.000098 -0.016127
5.80823 11.22691 2.28021 0.012948 -0.017246 0.034443
4.01054 11.92271 4.10082 0.060385 0.010283 -0.025783
18.05370 11.67900 4.94761 -0.005852 0.019149 0.055763
18.76038 10.00861 6.92581 0.049367 0.039248 0.042170
19.14180 14.29605 4.95018 0.016207 0.030149 -0.014741
20.69093 15.35096 6.84202 0.035547 0.117472 0.025396
11.85949 9.51113 6.04057 -0.071480 -0.030022 -0.004153
10.38898 9.19163 8.57524 -0.039482 0.008853 -0.028993
14.01622 11.12027 5.40020 0.208108 -0.078036 -0.196345
17.69571 7.40793 6.78122 0.026674 0.068519 0.100433
18.01700 7.71750 9.67908 0.013175 0.026116 0.028735
18.15795 5.16775 4.89024 -0.023321 0.046759 -0.001301
6.12600 9.96341 5.78354 0.002533 0.001243 -0.000164
6.71053 11.55173 5.26715 0.004324 -0.004957 -0.004469
7.70467 10.85921 2.35029 -0.014907 0.006192 -0.015916
7.87814 7.46928 5.16458 -0.001270 0.000887 0.002450
8.98509 7.54911 3.77559 0.002255 -0.003252 0.000811
7.23024 7.59081 3.50628 0.001844 -0.010390 0.001916
3.33071 9.23525 2.67519 0.005426 0.000405 0.000774
3.66016 8.75726 4.35872 0.002180 0.003642 -0.004617
4.79698 8.31171 3.07183 -0.003185 0.000159 -0.001968
5.25177 11.68431 1.63143 -0.025502 0.021712 -0.027531
3.16040 11.67460 4.49067 -0.060654 -0.026829 0.030463
11.32380 11.17931 4.07167 -0.043610 -0.004700 0.005657
10.80369 11.95806 6.34054 0.001948 -0.025942 -0.015623
14.23163 8.47421 6.20317 -0.015255 0.107766 -0.093548
13.55571 9.08626 3.94210 -0.066678 -0.067955 -0.004595
10.31799 7.44714 6.68714 0.000966 -0.001554 0.039210
12.45231 7.75198 7.87669 -0.024532 0.010396 -0.001308
9.44124 9.52383 8.40486 0.035631 -0.012599 0.012084
10.86932 9.80397 9.23079 0.001282 0.002890 0.003115
14.81528 11.35316 4.79896 -0.211591 0.035055 0.150829
14.13252 11.55053 6.31590 -0.000905 0.099204 -0.060421
19.21685 12.81247 8.37428 0.108018 0.038292 0.027280
20.39834 12.42428 7.10001 0.051734 0.071414 0.047860
18.43721 12.51071 4.59523 -0.036486 -0.025931 0.041873
16.51963 11.47332 8.47765 0.082187 0.040136 -0.083575
15.94454 10.83377 6.91777 -0.162954 0.062248 0.154136
16.04071 12.60500 7.17245 -0.081669 0.052955 0.004985
17.81103 16.53197 6.83821 0.000355 -0.006563 -0.001386
17.89631 15.63460 8.37256 0.006925 -0.002684 0.000361
16.86959 15.04231 7.05279 0.008919 -0.006967 -0.005879
19.37349 15.04647 4.37994 -0.002971 -0.009492 -0.005481
20.69927 16.04810 7.51612 0.009727 -0.012457 -0.028234
19.40214 8.35151 5.05708 -0.002170 -0.015806 0.037450
20.23628 8.04463 7.33325 0.010805 -0.037717 0.004434
15.85726 5.78478 5.94857 0.008792 -0.001615 -0.001993
16.86535 7.28347 4.26078 0.007501 -0.029470 0.037328
15.84153 8.32838 8.48379 -0.023064 0.024329 -0.002465
16.44013 5.95196 8.55604 0.008700 0.017227 -0.003668
18.20633 8.69025 9.90954 0.008536 -0.045709 0.000018
18.82515 7.13389 9.88206 -0.009181 0.027907 -0.001033
18.89709 5.39075 4.22814 0.005725 0.005278 -0.015236
18.44450 4.41192 5.50664 0.008034 -0.042962 0.026248
-----------------------------------------------------------------------------------
total drift: -0.011933 -0.024640 -0.027442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3817329621 eV
energy without entropy= -383.4327066489 energy(sigma->0) = -383.39872419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.672 1.499 0.013 2.184
5 0.673 1.512 0.017 2.203
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 0.960 0.266 1.904
10 0.680 0.985 0.238 1.903
11 0.679 0.980 0.234 1.893
12 0.667 0.967 0.339 1.973
13 0.672 0.961 0.319 1.952
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.243 2.947 0.010 4.201
22 1.234 2.980 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.233 0.014 3.211
27 0.971 2.222 0.014 3.207
28 0.975 2.194 0.006 3.175
29 0.961 2.242 0.014 3.216
30 0.964 2.232 0.014 3.211
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 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.161 0.004 0.000 0.166
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 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 712.880
User time (sec): 636.248
System time (sec): 76.632
Elapsed time (sec): 714.141
Maximum memory used (kb): 1305540.
Average memory used (kb): N/A
Minor page faults: 403316
Major page faults: 0
Voluntary context switches: 12716