iterations/neb0_image05_iter69_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 12:57:41
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 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.265 0.397 0.274- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.135 0.456 0.224- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.648 0.640 0.490- 53 1.10 52 1.10 13 1.85 12 1.90
5 0.551 0.581 0.494- 56 1.09 55 1.09 57 1.11 12 1.88
6 0.597 0.775 0.490- 60 1.10 58 1.10 59 1.10 13 1.86
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.86 1 1.88
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.87 3 1.87
9 0.358 0.539 0.357- 43 1.49 42 1.51 18 1.66 25 1.75
10 0.447 0.473 0.356- 45 1.47 44 1.53 25 1.74 27 1.76
11 0.372 0.422 0.483- 47 1.48 46 1.49 26 1.70 25 1.77
12 0.608 0.574 0.443- 22 1.65 21 1.67 5 1.88 4 1.90
13 0.645 0.726 0.444- 24 1.65 23 1.67 4 1.85 6 1.86
14 0.638 0.422 0.439- 64 1.48 63 1.52 22 1.64 28 1.74
15 0.574 0.321 0.370- 65 1.50 66 1.53 30 1.69 28 1.70
16 0.567 0.367 0.561- 67 1.46 68 1.50 28 1.77 29 1.81
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.306 0.511 0.352- 7 1.65 9 1.66
19 0.191 0.562 0.147- 40 0.96 8 1.68
20 0.131 0.597 0.269- 41 0.96 8 1.67
21 0.605 0.583 0.332- 54 0.99 12 1.67
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.67
24 0.692 0.767 0.460- 62 0.99 13 1.65
25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.77
26 0.344 0.461 0.566- 49 1.01 48 1.02 11 1.70
27 0.469 0.554 0.361- 51 1.01 50 1.06 10 1.76
28 0.592 0.370 0.455- 15 1.70 14 1.74 16 1.77
29 0.605 0.386 0.652- 69 0.93 70 0.95 16 1.81
30 0.607 0.259 0.331- 72 1.04 71 1.06 15 1.69
31 0.201 0.499 0.382- 1 1.10
32 0.221 0.578 0.347- 1 1.11
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.238 0.380 0.230- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.287- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.173 0.585 0.105- 19 0.96
41 0.103 0.584 0.295- 20 0.96
42 0.374 0.560 0.266- 9 1.51
43 0.358 0.598 0.418- 9 1.49
44 0.473 0.422 0.411- 10 1.53
45 0.449 0.457 0.261- 10 1.47
46 0.341 0.373 0.442- 11 1.49
47 0.412 0.389 0.520- 11 1.48
48 0.312 0.476 0.556- 26 1.02
49 0.360 0.490 0.610- 26 1.01
50 0.493 0.572 0.314- 27 1.06
51 0.473 0.578 0.420- 27 1.01
52 0.644 0.641 0.563- 4 1.10
53 0.681 0.620 0.477- 4 1.10
54 0.617 0.626 0.311- 21 0.99
55 0.552 0.571 0.565- 5 1.09
56 0.529 0.543 0.466- 5 1.09
57 0.536 0.631 0.482- 5 1.11
58 0.597 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.566 0.751 0.474- 6 1.10
61 0.648 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.99
63 0.650 0.417 0.341- 14 1.52
64 0.677 0.401 0.493- 14 1.48
65 0.531 0.289 0.401- 15 1.50
66 0.565 0.364 0.288- 15 1.53
67 0.531 0.416 0.569- 16 1.46
68 0.551 0.297 0.575- 16 1.50
69 0.609 0.432 0.664- 29 0.93
70 0.629 0.358 0.663- 29 0.95
71 0.633 0.270 0.285- 30 1.06
72 0.617 0.220 0.372- 30 1.04
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)
0.213151930 0.527109440 0.323122340
0.265069840 0.396830240 0.274083720
0.134792440 0.456002480 0.224087720
0.647536030 0.640265300 0.490054420
0.551316270 0.580632890 0.493733000
0.597409520 0.775432420 0.489684700
0.266573630 0.489865320 0.280792840
0.166359880 0.535778710 0.241940560
0.357829210 0.538979270 0.357072120
0.446550620 0.473175610 0.356395650
0.372458320 0.422117910 0.483034340
0.608378570 0.574453600 0.442829590
0.644795850 0.726155080 0.444333010
0.638181560 0.421691250 0.438985870
0.574057550 0.320747780 0.370098940
0.566890210 0.367193270 0.561377920
0.279699820 0.523322220 0.183385010
0.305794420 0.510504780 0.352359180
0.190832550 0.561861060 0.147401420
0.130809020 0.596656410 0.268837100
0.605020710 0.582706090 0.331973730
0.628387160 0.499556180 0.466176750
0.640897980 0.714200950 0.334597370
0.692015180 0.767165890 0.459606550
0.392397810 0.475897300 0.398177890
0.343870510 0.460676360 0.566457280
0.469367120 0.554228450 0.361026260
0.592417430 0.369676840 0.454920090
0.604730970 0.386486260 0.651953620
0.607130310 0.258866010 0.331299890
0.201453980 0.498502460 0.381584670
0.221019910 0.578186020 0.346779430
0.254129130 0.543311700 0.152345710
0.260008590 0.374173090 0.339988470
0.296832730 0.378008820 0.247586610
0.238388000 0.379834660 0.229503270
0.108238940 0.462101780 0.173814180
0.119291600 0.438212050 0.286540550
0.157467900 0.416276560 0.200444900
0.172522900 0.584619400 0.104595600
0.102725740 0.584367340 0.295020560
0.373952600 0.559774640 0.265890460
0.357639200 0.597802060 0.417875550
0.472879080 0.422332600 0.411159960
0.448645490 0.456573370 0.261201300
0.341318270 0.372748950 0.441646290
0.412281810 0.388535890 0.519911640
0.311904870 0.476273730 0.555591720
0.360169600 0.490041040 0.610429780
0.493074960 0.572475170 0.314370290
0.472698980 0.578463520 0.420024810
0.644431970 0.641030560 0.563389660
0.681047940 0.620241430 0.477087200
0.617326270 0.626121210 0.310995040
0.552405960 0.571412820 0.565435840
0.528931420 0.543025460 0.465969340
0.535937430 0.630515550 0.481690400
0.596668790 0.825510800 0.459995750
0.599328920 0.781020660 0.562505840
0.565603430 0.751099230 0.474247130
0.648355270 0.751976260 0.296842130
0.692821070 0.802487710 0.505534210
0.649648830 0.416852610 0.340672940
0.677139020 0.400690170 0.492701980
0.531313340 0.289219980 0.400615220
0.564631950 0.363903290 0.288076420
0.530808480 0.415814370 0.569130270
0.550937130 0.296857940 0.574638360
0.609452030 0.431562580 0.664349510
0.629317990 0.357665120 0.662666920
0.632984520 0.269504790 0.285050460
0.617219400 0.219940180 0.372108870
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)
0.21315193 0.52710944 0.32312234
0.26506984 0.39683024 0.27408372
0.13479244 0.45600248 0.22408772
0.64753603 0.64026530 0.49005442
0.55131627 0.58063289 0.49373300
0.59740952 0.77543242 0.48968470
0.26657363 0.48986532 0.28079284
0.16635988 0.53577871 0.24194056
0.35782921 0.53897927 0.35707212
0.44655062 0.47317561 0.35639565
0.37245832 0.42211791 0.48303434
0.60837857 0.57445360 0.44282959
0.64479585 0.72615508 0.44433301
0.63818156 0.42169125 0.43898587
0.57405755 0.32074778 0.37009894
0.56689021 0.36719327 0.56137792
0.27969982 0.52332222 0.18338501
0.30579442 0.51050478 0.35235918
0.19083255 0.56186106 0.14740142
0.13080902 0.59665641 0.26883710
0.60502071 0.58270609 0.33197373
0.62838716 0.49955618 0.46617675
0.64089798 0.71420095 0.33459737
0.69201518 0.76716589 0.45960655
0.39239781 0.47589730 0.39817789
0.34387051 0.46067636 0.56645728
0.46936712 0.55422845 0.36102626
0.59241743 0.36967684 0.45492009
0.60473097 0.38648626 0.65195362
0.60713031 0.25886601 0.33129989
0.20145398 0.49850246 0.38158467
0.22101991 0.57818602 0.34677943
0.25412913 0.54331170 0.15234571
0.26000859 0.37417309 0.33998847
0.29683273 0.37800882 0.24758661
0.23838800 0.37983466 0.22950327
0.10823894 0.46210178 0.17381418
0.11929160 0.43821205 0.28654055
0.15746790 0.41627656 0.20044490
0.17252290 0.58461940 0.10459560
0.10272574 0.58436734 0.29502056
0.37395260 0.55977464 0.26589046
0.35763920 0.59780206 0.41787555
0.47287908 0.42233260 0.41115996
0.44864549 0.45657337 0.26120130
0.34131827 0.37274895 0.44164629
0.41228181 0.38853589 0.51991164
0.31190487 0.47627373 0.55559172
0.36016960 0.49004104 0.61042978
0.49307496 0.57247517 0.31437029
0.47269898 0.57846352 0.42002481
0.64443197 0.64103056 0.56338966
0.68104794 0.62024143 0.47708720
0.61732627 0.62612121 0.31099504
0.55240596 0.57141282 0.56543584
0.52893142 0.54302546 0.46596934
0.53593743 0.63051555 0.48169040
0.59666879 0.82551080 0.45999575
0.59932892 0.78102066 0.56250584
0.56560343 0.75109923 0.47424713
0.64835527 0.75197626 0.29684213
0.69282107 0.80248771 0.50553421
0.64964883 0.41685261 0.34067294
0.67713902 0.40069017 0.49270198
0.53131334 0.28921998 0.40061522
0.56463195 0.36390329 0.28807642
0.53080848 0.41581437 0.56913027
0.55093713 0.29685794 0.57463836
0.60945203 0.43156258 0.66434951
0.62931799 0.35766512 0.66266692
0.63298452 0.26950479 0.28505046
0.61721940 0.21994018 0.37210887
position of ions in cartesian coordinates (Angst):
6.39455790 10.54218880 4.84683510
7.95209520 7.93660480 4.11125580
4.04377320 9.12004960 3.36131580
19.42608090 12.80530600 7.35081630
16.53948810 11.61265780 7.40599500
17.92228560 15.50864840 7.34527050
7.99720890 9.79730640 4.21189260
4.99079640 10.71557420 3.62910840
10.73487630 10.77958540 5.35608180
13.39651860 9.46351220 5.34593475
11.17374960 8.44235820 7.24551510
18.25135710 11.48907200 6.64244385
19.34387550 14.52310160 6.66499515
19.14544680 8.43382500 6.58478805
17.22172650 6.41495560 5.55148410
17.00670630 7.34386540 8.42066880
8.39099460 10.46644440 2.75077515
9.17383260 10.21009560 5.28538770
5.72497650 11.23722120 2.21102130
3.92427060 11.93312820 4.03255650
18.15062130 11.65412180 4.97960595
18.85161480 9.99112360 6.99265125
19.22693940 14.28401900 5.01896055
20.76045540 15.34331780 6.89409825
11.77193430 9.51794600 5.97266835
10.31611530 9.21352720 8.49685920
14.08101360 11.08456900 5.41539390
17.77252290 7.39353680 6.82380135
18.14192910 7.72972520 9.77930430
18.21390930 5.17732020 4.96949835
6.04361940 9.97004920 5.72377005
6.63059730 11.56372040 5.20169145
7.62387390 10.86623400 2.28518565
7.80025770 7.48346180 5.09982705
8.90498190 7.56017640 3.71379915
7.15164000 7.59669320 3.44254905
3.24716820 9.24203560 2.60721270
3.57874800 8.76424100 4.29810825
4.72403700 8.32553120 3.00667350
5.17568700 11.69238800 1.56893400
3.08177220 11.68734680 4.42530840
11.21857800 11.19549280 3.98835690
10.72917600 11.95604120 6.26813325
14.18637240 8.44665200 6.16739940
13.45936470 9.13146740 3.91801950
10.23954810 7.45497900 6.62469435
12.36845430 7.77071780 7.79867460
9.35714610 9.52547460 8.33387580
10.80508800 9.80082080 9.15644670
14.79224880 11.44950340 4.71555435
14.18096940 11.56927040 6.30037215
19.33295910 12.82061120 8.45084490
20.43143820 12.40482860 7.15630800
18.51978810 12.52242420 4.66492560
16.57217880 11.42825640 8.48153760
15.86794260 10.86050920 6.98954010
16.07812290 12.61031100 7.22535600
17.90006370 16.51021600 6.89993625
17.97986760 15.62041320 8.43758760
16.96810290 15.02198460 7.11370695
19.45065810 15.03952520 4.45263195
20.78463210 16.04975420 7.58301315
19.48946490 8.33705220 5.11009410
20.31417060 8.01380340 7.39052970
15.93940020 5.78439960 6.00922830
16.93895850 7.27806580 4.32114630
15.92425440 8.31628740 8.53695405
16.52811390 5.93715880 8.61957540
18.28356090 8.63125160 9.96524265
18.87953970 7.15330240 9.94000380
18.98953560 5.39009580 4.27575690
18.51658200 4.39880360 5.58163305
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2391
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451949E+04 (-0.4420756E+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 = 14618.17787224
-Hartree energ DENC = -20133.80280067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05790891
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01215513
eigenvalues EBANDS = -1102.34630846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.94877934 eV
energy without entropy = 1451.93662422 energy(sigma->0) = 1451.94472764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219097E+04 (-0.1144146E+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 = 14618.17787224
-Hartree energ DENC = -20133.80280067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05790891
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05094555
eigenvalues EBANDS = -2321.48212059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.85175764 eV
energy without entropy = 232.80081209 energy(sigma->0) = 232.83477579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5934742E+03 (-0.5900918E+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 = 14618.17787224
-Hartree energ DENC = -20133.80280067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05790891
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02242364
eigenvalues EBANDS = -2914.92784291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.62248661 eV
energy without entropy = -360.64491024 energy(sigma->0) = -360.62996115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7218964E+02 (-0.7193287E+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 = 14618.17787224
-Hartree energ DENC = -20133.80280067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05790891
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04263422
eigenvalues EBANDS = -2987.13769191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81212502 eV
energy without entropy = -432.85475924 energy(sigma->0) = -432.82633643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1641452E+01 (-0.1638857E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2983410 magnetization
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42669E+01
rms(prec ) = 0.44295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20133.80280067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05790891
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04310089
eigenvalues EBANDS = -2988.77961024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45357667 eV
energy without entropy = -434.49667756 energy(sigma->0) = -434.46794364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4619638E+02 (-0.1474367E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4066856 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20561.94459554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36631802
PAW double counting = 10121.25036307 -9975.76108923
entropy T*S EENTRO = 0.05167221
eigenvalues EBANDS = -2534.63943831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.25719195 eV
energy without entropy = -388.30886415 energy(sigma->0) = -388.27441602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446350E+01 (-0.1310644E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1063686 magnetization
Broyden mixing:
rms(total) = 0.10450E+01 rms(broyden)= 0.10447E+01
rms(prec ) = 0.10703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20704.87556636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59953721
PAW double counting = 15026.39472294 -14881.64257566
entropy T*S EENTRO = 0.04700541
eigenvalues EBANDS = -2395.75354373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.81084234 eV
energy without entropy = -384.85784775 energy(sigma->0) = -384.82651081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1427083E+01 (-0.1879850E+00)
number of electron 184.0000017 magnetization
augmentation part 6.2062916 magnetization
Broyden mixing:
rms(total) = 0.43414E+00 rms(broyden)= 0.43409E+00
rms(prec ) = 0.45264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.2860 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20777.42362626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47924719
PAW double counting = 17214.07505121 -17069.52689629
entropy T*S EENTRO = 0.01650679
eigenvalues EBANDS = -2325.42361967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38375919 eV
energy without entropy = -383.40026597 energy(sigma->0) = -383.38926145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5721370E+00 (-0.6895334E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1773130 magnetization
Broyden mixing:
rms(total) = 0.97090E-01 rms(broyden)= 0.97031E-01
rms(prec ) = 0.11720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.2742 1.0222 1.0222 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20862.11048146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71592286
PAW double counting = 18936.13492318 -18791.90576463
entropy T*S EENTRO = 0.01766898
eigenvalues EBANDS = -2244.08346891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81162215 eV
energy without entropy = -382.82929113 energy(sigma->0) = -382.81751181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5827954E-01 (-0.1116447E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1647731 magnetization
Broyden mixing:
rms(total) = 0.71941E-01 rms(broyden)= 0.71917E-01
rms(prec ) = 0.88521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.1758 0.8718 1.1128 1.1128 1.5764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20883.42289139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23413167
PAW double counting = 18978.76348987 -18834.48938735
entropy T*S EENTRO = 0.02975876
eigenvalues EBANDS = -2223.28802200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75334260 eV
energy without entropy = -382.78310136 energy(sigma->0) = -382.76326219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4116409E-01 (-0.3646957E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1648473 magnetization
Broyden mixing:
rms(total) = 0.59629E-01 rms(broyden)= 0.59534E-01
rms(prec ) = 0.74604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.0727 2.0727 1.0856 1.0856 0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20901.60302737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53249703
PAW double counting = 18968.30566058 -18823.95679474
entropy T*S EENTRO = 0.05511403
eigenvalues EBANDS = -2205.46520588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71217851 eV
energy without entropy = -382.76729254 energy(sigma->0) = -382.73054986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.3715663E-02 (-0.2177579E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1599894 magnetization
Broyden mixing:
rms(total) = 0.10671E+00 rms(broyden)= 0.10643E+00
rms(prec ) = 0.11989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.1567 2.1567 1.1271 1.1271 0.8869 0.8869 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20913.63714397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74761910
PAW double counting = 18951.89276315 -18807.51763357
entropy T*S EENTRO = 0.05079519
eigenvalues EBANDS = -2193.66444059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70846285 eV
energy without entropy = -382.75925804 energy(sigma->0) = -382.72539458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1927513E-01 (-0.1557230E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1602709 magnetization
Broyden mixing:
rms(total) = 0.64954E-01 rms(broyden)= 0.64904E-01
rms(prec ) = 0.74573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.1116 2.1116 1.1735 1.1735 0.9767 0.9767 0.3465 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20921.74282891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89314084
PAW double counting = 18958.23570006 -18813.84535536
entropy T*S EENTRO = 0.04958222
eigenvalues EBANDS = -2185.69900441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68918772 eV
energy without entropy = -382.73876994 energy(sigma->0) = -382.70571513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1286260E-02 (-0.1600794E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1585594 magnetization
Broyden mixing:
rms(total) = 0.50799E-01 rms(broyden)= 0.50759E-01
rms(prec ) = 0.60791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.4708 2.4708 1.2158 1.2158 1.0477 1.0477 0.5010 0.5010 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20926.01509166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96401048
PAW double counting = 18961.37127117 -18816.97882068
entropy T*S EENTRO = 0.05010820
eigenvalues EBANDS = -2181.49895681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68790146 eV
energy without entropy = -382.73800967 energy(sigma->0) = -382.70460420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1880102E-02 (-0.1235039E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1588500 magnetization
Broyden mixing:
rms(total) = 0.21682E-01 rms(broyden)= 0.21618E-01
rms(prec ) = 0.29727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
3.0570 2.5195 1.1637 1.1637 1.0936 1.0936 0.9527 0.5780 0.3721 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20940.36981814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14913385
PAW double counting = 18945.12488355 -18800.70366255
entropy T*S EENTRO = 0.05031037
eigenvalues EBANDS = -2167.35644628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68602136 eV
energy without entropy = -382.73633173 energy(sigma->0) = -382.70279149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4671792E-02 (-0.6163088E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1585707 magnetization
Broyden mixing:
rms(total) = 0.12892E-01 rms(broyden)= 0.12833E-01
rms(prec ) = 0.18868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
3.3131 2.5180 1.3051 1.3051 1.1324 1.1324 0.9653 0.9653 0.5836 0.3771
0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20950.26365749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26523266
PAW double counting = 18935.31221438 -18790.87701678
entropy T*S EENTRO = 0.05080457
eigenvalues EBANDS = -2157.59784834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69069315 eV
energy without entropy = -382.74149772 energy(sigma->0) = -382.70762801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1394169E-01 (-0.2999605E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1571548 magnetization
Broyden mixing:
rms(total) = 0.83140E-02 rms(broyden)= 0.82823E-02
rms(prec ) = 0.12083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
4.3852 2.4054 2.2697 1.2053 1.2053 1.1033 1.1033 0.9152 0.9152 0.5618
0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20959.74429466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32822116
PAW double counting = 18922.45230052 -18778.01274566
entropy T*S EENTRO = 0.05161038
eigenvalues EBANDS = -2148.19930443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70463485 eV
energy without entropy = -382.75624523 energy(sigma->0) = -382.72183831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9882320E-02 (-0.2820400E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1567637 magnetization
Broyden mixing:
rms(total) = 0.10798E-01 rms(broyden)= 0.10780E-01
rms(prec ) = 0.12476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
4.9645 2.5055 2.2871 1.1893 1.1893 1.1147 1.0829 1.0829 0.7919 0.5487
0.5487 0.3761 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20967.61675726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38244375
PAW double counting = 18917.02372102 -18772.58134399
entropy T*S EENTRO = 0.05198832
eigenvalues EBANDS = -2140.39414685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71451717 eV
energy without entropy = -382.76650549 energy(sigma->0) = -382.73184661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2917381E-02 (-0.8063823E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1570892 magnetization
Broyden mixing:
rms(total) = 0.80665E-02 rms(broyden)= 0.80498E-02
rms(prec ) = 0.92538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
5.0411 2.4404 2.4404 1.2691 1.2691 1.1110 1.1110 1.0096 0.8012 0.8012
0.5415 0.3789 0.3789 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20969.23660044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38801305
PAW double counting = 18914.71366063 -18770.26992686
entropy T*S EENTRO = 0.05164665
eigenvalues EBANDS = -2138.78380543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71743455 eV
energy without entropy = -382.76908120 energy(sigma->0) = -382.73465010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4601684E-02 (-0.2662817E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1567034 magnetization
Broyden mixing:
rms(total) = 0.48205E-02 rms(broyden)= 0.47985E-02
rms(prec ) = 0.59741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
6.0044 2.8221 2.3892 1.3658 1.3658 1.2898 1.0877 1.0877 0.9626 0.9626
0.8042 0.5351 0.3768 0.3768 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20970.18027878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38954734
PAW double counting = 18918.80913231 -18774.36650657
entropy T*S EENTRO = 0.05103887
eigenvalues EBANDS = -2137.84454724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72203623 eV
energy without entropy = -382.77307510 energy(sigma->0) = -382.73904919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7307736E-02 (-0.5517460E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1569640 magnetization
Broyden mixing:
rms(total) = 0.38157E-02 rms(broyden)= 0.38036E-02
rms(prec ) = 0.44300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
6.4301 2.8861 2.4044 1.2939 1.2939 1.4541 1.2222 1.2222 0.8967 0.8967
0.8971 0.6903 0.3765 0.3765 0.4912 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20971.84388099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38021635
PAW double counting = 18921.75557563 -18777.31143324
entropy T*S EENTRO = 0.05114350
eigenvalues EBANDS = -2136.18054305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72934397 eV
energy without entropy = -382.78048747 energy(sigma->0) = -382.74639180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2542310E-02 (-0.1023307E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1569730 magnetization
Broyden mixing:
rms(total) = 0.26988E-02 rms(broyden)= 0.26973E-02
rms(prec ) = 0.31637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
6.6417 2.9534 2.2787 1.7653 1.3225 1.3225 1.2090 1.2090 1.0342 1.0342
0.8360 0.8360 0.7852 0.3766 0.3766 0.4917 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20972.35107856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37933841
PAW double counting = 18923.63183828 -18779.18726097
entropy T*S EENTRO = 0.05115580
eigenvalues EBANDS = -2135.67545708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73188628 eV
energy without entropy = -382.78304208 energy(sigma->0) = -382.74893821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2183929E-02 (-0.1086741E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1568290 magnetization
Broyden mixing:
rms(total) = 0.12496E-02 rms(broyden)= 0.12423E-02
rms(prec ) = 0.16767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
7.2195 3.6820 2.2706 2.2706 1.2942 1.2942 1.1834 1.1834 1.0504 1.0504
0.8755 0.8755 0.8765 0.8765 0.3766 0.3766 0.4912 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20972.58609346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37564464
PAW double counting = 18924.32125116 -18779.87647649
entropy T*S EENTRO = 0.05132609
eigenvalues EBANDS = -2135.43929999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73407021 eV
energy without entropy = -382.78539629 energy(sigma->0) = -382.75117890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2401670E-02 (-0.1103546E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1567130 magnetization
Broyden mixing:
rms(total) = 0.12922E-02 rms(broyden)= 0.12892E-02
rms(prec ) = 0.15043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
7.6528 3.9003 2.4016 2.4016 1.3537 1.3537 1.1978 1.1087 1.1087 1.0630
1.0630 0.9596 0.9596 0.8340 0.6743 0.3766 0.3766 0.4910 0.4910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20972.91883782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37170315
PAW double counting = 18926.17348264 -18781.72898841
entropy T*S EENTRO = 0.05122126
eigenvalues EBANDS = -2135.10463053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73647188 eV
energy without entropy = -382.78769313 energy(sigma->0) = -382.75354563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7398254E-03 (-0.2198483E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1567442 magnetization
Broyden mixing:
rms(total) = 0.77770E-03 rms(broyden)= 0.77715E-03
rms(prec ) = 0.93898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.0930 4.5331 2.5363 2.5363 1.4719 1.4719 1.2558 1.2558 1.0843 1.0843
1.0492 1.0492 0.9516 0.9516 0.8620 0.6761 0.3766 0.3766 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20972.99967844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37009748
PAW double counting = 18925.46956485 -18781.02469380
entropy T*S EENTRO = 0.05124139
eigenvalues EBANDS = -2135.02332103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73721170 eV
energy without entropy = -382.78845310 energy(sigma->0) = -382.75429217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7663623E-03 (-0.3717031E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1568149 magnetization
Broyden mixing:
rms(total) = 0.54665E-03 rms(broyden)= 0.54214E-03
rms(prec ) = 0.64809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
8.2184 4.9752 2.5744 2.5744 1.7762 1.2860 1.2860 1.3054 1.1765 1.1765
1.0678 1.0678 0.9413 0.9413 0.9129 0.7431 0.7431 0.3766 0.3766 0.4907
0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.02895679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36787010
PAW double counting = 18924.78105690 -18780.33612956
entropy T*S EENTRO = 0.05133235
eigenvalues EBANDS = -2134.99272891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73797807 eV
energy without entropy = -382.78931041 energy(sigma->0) = -382.75508885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1965634E-03 (-0.4256514E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1568059 magnetization
Broyden mixing:
rms(total) = 0.53361E-03 rms(broyden)= 0.53317E-03
rms(prec ) = 0.61775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
8.3514 5.1415 2.6972 2.6972 1.6167 1.6167 1.3596 1.3596 1.2367 1.2367
1.1254 1.1254 0.9214 0.9214 0.9839 0.9839 0.8679 0.6977 0.3766 0.3766
0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.05063229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36808493
PAW double counting = 18924.92741234 -18780.48272846
entropy T*S EENTRO = 0.05133631
eigenvalues EBANDS = -2134.97122530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73817463 eV
energy without entropy = -382.78951094 energy(sigma->0) = -382.75528673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1568549E-03 (-0.5208380E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1567766 magnetization
Broyden mixing:
rms(total) = 0.33493E-03 rms(broyden)= 0.33130E-03
rms(prec ) = 0.37664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.4750 5.7417 3.1269 2.4862 2.1120 1.3829 1.3829 1.5010 1.1991 1.1991
1.2583 1.1110 1.1110 0.9083 0.9083 0.9404 0.9404 0.7946 0.6935 0.3766
0.3766 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.07700244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36828430
PAW double counting = 18924.78010739 -18780.33554143
entropy T*S EENTRO = 0.05126863
eigenvalues EBANDS = -2134.94502576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73833148 eV
energy without entropy = -382.78960011 energy(sigma->0) = -382.75542103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6114233E-04 (-0.2211916E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1567633 magnetization
Broyden mixing:
rms(total) = 0.12216E-03 rms(broyden)= 0.12178E-03
rms(prec ) = 0.14896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
8.5599 5.7836 3.1988 2.4064 2.3067 1.4054 1.4054 1.2277 1.2277 1.2692
1.2692 1.2422 1.0446 1.0446 0.9222 0.9222 0.8805 0.8805 0.8529 0.6901
0.3766 0.3766 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.08787837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36836452
PAW double counting = 18924.71263668 -18780.26810277
entropy T*S EENTRO = 0.05128627
eigenvalues EBANDS = -2134.93427681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73839263 eV
energy without entropy = -382.78967890 energy(sigma->0) = -382.75548805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2572890E-04 (-0.1012441E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1567685 magnetization
Broyden mixing:
rms(total) = 0.61345E-04 rms(broyden)= 0.61243E-04
rms(prec ) = 0.88362E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
8.6593 6.2946 3.8139 2.6001 2.4214 1.6283 1.6283 1.3474 1.3474 1.2183
1.2183 1.3821 1.0790 1.0790 0.9110 0.9110 0.9993 0.9145 0.9145 0.8131
0.6911 0.3766 0.3766 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.09610682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36838002
PAW double counting = 18924.71640607 -18780.27183977
entropy T*S EENTRO = 0.05128729
eigenvalues EBANDS = -2134.92612299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73841836 eV
energy without entropy = -382.78970565 energy(sigma->0) = -382.75551412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3711605E-04 (-0.1468949E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1567774 magnetization
Broyden mixing:
rms(total) = 0.87136E-04 rms(broyden)= 0.87082E-04
rms(prec ) = 0.97001E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
8.7445 6.4575 4.1137 2.6797 2.4708 1.7091 1.3543 1.3543 1.2273 1.2273
1.3417 1.2197 1.1549 1.1549 1.0385 1.0385 0.9141 0.9141 0.9239 0.9239
0.7977 0.6925 0.3766 0.3766 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.10580969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36837172
PAW double counting = 18924.68615649 -18780.24156161
entropy T*S EENTRO = 0.05128340
eigenvalues EBANDS = -2134.91647362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73845547 eV
energy without entropy = -382.78973887 energy(sigma->0) = -382.75554994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6939523E-05 (-0.3751493E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1567774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.17787224
-Hartree energ DENC = -20973.10930642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36842577
PAW double counting = 18924.72964331 -18780.28505909
entropy T*S EENTRO = 0.05128225
eigenvalues EBANDS = -2134.91302607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73846241 eV
energy without entropy = -382.78974466 energy(sigma->0) = -382.75555649
--------------------------------------------------------------------------------------------------------
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 -57.5839 2 -57.4120 3 -57.9768 4 -57.6424 5 -57.5734
6 -58.0263 7 -93.0162 8 -93.5322 9 -93.0917 10 -92.9288
11 -92.7433 12 -93.2871 13 -93.5330 14 -93.1733 15 -92.5856
16 -93.0241 17 -79.3558 18 -79.6781 19 -80.4256 20 -80.2417
21 -79.4860 22 -79.9040 23 -80.5734 24 -80.3382 25 -71.9891
26 -72.1784 27 -72.3736 28 -71.9919 29 -72.0975 30 -72.2266
31 -41.7004 32 -41.5919 33 -43.3795 34 -41.2407 35 -41.1950
36 -41.3089 37 -41.7379 38 -41.7744 39 -41.7025 40 -44.8769
41 -44.7797 42 -39.6760 43 -39.7727 44 -39.7362 45 -39.9640
46 -39.6872 47 -39.8831 48 -42.8831 49 -43.0269 50 -42.5872
51 -43.0694 52 -41.7524 53 -41.7053 54 -43.3707 55 -41.4670
56 -41.3970 57 -41.4355 58 -41.8878 59 -41.9030 60 -41.8652
61 -44.8857 62 -44.5820 63 -39.7442 64 -39.9320 65 -39.5858
66 -39.3318 67 -40.1597 68 -39.8990 69 -43.9820 70 -43.6895
71 -42.5573 72 -42.7948
E-fermi : -5.1511 XC(G=0): -1.0291 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1403 2.00000
2 -25.0357 2.00000
3 -24.5178 2.00000
4 -24.4879 2.00000
5 -24.1559 2.00000
6 -24.0419 2.00000
7 -23.6186 2.00000
8 -23.4949 2.00000
9 -20.6923 2.00000
10 -20.4841 2.00000
11 -20.3178 2.00000
12 -20.2652 2.00000
13 -19.6790 2.00000
14 -19.5218 2.00000
15 -17.3459 2.00000
16 -17.2138 2.00000
17 -16.8395 2.00000
18 -16.6938 2.00000
19 -16.4281 2.00000
20 -16.2843 2.00000
21 -13.7574 2.00000
22 -13.6104 2.00000
23 -13.4225 2.00000
24 -13.2149 2.00000
25 -12.8156 2.00000
26 -12.7814 2.00000
27 -12.5907 2.00000
28 -12.5326 2.00000
29 -12.1992 2.00000
30 -12.1478 2.00000
31 -11.9423 2.00000
32 -11.6286 2.00000
33 -11.6111 2.00000
34 -11.4417 2.00000
35 -11.2182 2.00000
36 -11.1233 2.00000
37 -10.5499 2.00000
38 -10.5051 2.00000
39 -10.2590 2.00000
40 -10.1658 2.00000
41 -10.0604 2.00000
42 -9.9231 2.00000
43 -9.9148 2.00000
44 -9.7733 2.00000
45 -9.6840 2.00000
46 -9.6731 2.00000
47 -9.5496 2.00000
48 -9.5340 2.00000
49 -9.4490 2.00000
50 -9.3927 2.00000
51 -9.2875 2.00000
52 -9.2053 2.00000
53 -9.1441 2.00000
54 -9.1202 2.00000
55 -9.0630 2.00000
56 -8.9513 2.00000
57 -8.8465 2.00000
58 -8.7052 2.00000
59 -8.6735 2.00000
60 -8.6451 2.00000
61 -8.4550 2.00000
62 -8.4114 2.00000
63 -8.2204 2.00000
64 -8.1770 2.00000
65 -8.1515 2.00000
66 -8.0819 2.00000
67 -8.0202 2.00000
68 -7.9219 2.00000
69 -7.9018 2.00000
70 -7.7764 2.00000
71 -7.5862 2.00000
72 -7.4979 2.00000
73 -7.4843 2.00000
74 -7.3588 2.00000
75 -7.2119 2.00000
76 -7.1358 2.00000
77 -7.0564 2.00000
78 -6.9679 2.00000
79 -6.8396 2.00000
80 -6.8239 2.00000
81 -6.7336 2.00000
82 -6.7284 2.00000
83 -6.6650 2.00000
84 -6.5465 2.00000
85 -6.1007 2.00000
86 -6.0697 2.00000
87 -5.9379 2.00000
88 -5.8892 2.00000
89 -5.3751 2.06700
90 -5.3499 2.04895
91 -5.3244 2.01030
92 -5.2790 1.87374
93 -0.8715 -0.00000
94 -0.7474 -0.00000
95 -0.3958 -0.00000
96 -0.3124 -0.00000
97 -0.1935 -0.00000
98 -0.1259 -0.00000
99 -0.0295 -0.00000
100 -0.0148 -0.00000
101 0.1530 -0.00000
102 0.2519 0.00000
103 0.2768 0.00000
104 0.3306 0.00000
105 0.3784 0.00000
106 0.4081 0.00000
107 0.5082 0.00000
108 0.5361 0.00000
109 0.5572 0.00000
110 0.6140 0.00000
111 0.6433 0.00000
112 0.6640 0.00000
113 0.6718 0.00000
114 0.7028 0.00000
115 0.7366 0.00000
116 0.7784 0.00000
117 0.7990 0.00000
118 0.8277 0.00000
119 0.8398 0.00000
120 0.8577 0.00000
121 0.8986 0.00000
122 0.9253 0.00000
123 0.9517 0.00000
124 1.0587 0.00000
125 1.0692 0.00000
126 1.0815 0.00000
127 1.0898 0.00000
128 1.1176 0.00000
129 1.1640 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.005 -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 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.241 -3.067 0.095 0.196 -0.029 0.014 0.030 -0.005
-3.067 1.326 -0.073 -0.153 0.034 -0.008 -0.017 0.003
0.095 -0.073 1.589 -0.001 -0.007 0.137 -0.003 0.005
0.196 -0.153 -0.001 1.582 -0.003 -0.003 0.131 -0.002
-0.029 0.034 -0.007 -0.003 1.604 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 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 4944.48645 4151.72319 5521.95574 642.85285 -434.51044 1326.29872
Hartree 6919.10603 6269.04298 7784.97035 558.50290 -378.17967 1277.15588
E(xc) -723.96424 -724.22937 -723.99714 0.35197 -0.39566 -0.03056
Local -13855.38925-12403.35264-15277.91293 -1196.93061 793.55522 -2604.33538
n-local -65.70224 -63.61703 -65.74663 -1.89133 1.56234 -2.33725
augment 10.96728 10.08736 10.15695 -0.19364 1.30553 -0.06274
Kinetic 2747.79122 2741.05444 2724.53874 -5.48735 20.49370 4.89405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9419991 -6.5283296 -13.2721830 -2.7951991 3.8310112 1.5827205
in kB -1.7698717 -1.1621713 -2.3627101 -0.4976005 0.6819955 0.2817554
external PRESSURE = -1.7649177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.316E+02 -.107E+03 -.100E+03 0.303E+02 0.103E+03 -.140E+01 0.140E+01 0.310E+01 -.127E-03 -.535E-04 -.187E-04
0.581E+02 0.184E+03 0.285E+02 -.577E+02 -.181E+03 -.282E+02 -.337E+00 -.294E+01 -.269E+00 -.741E-04 -.701E-04 -.665E-04
0.155E+03 0.112E+03 0.251E+02 -.153E+03 -.110E+03 -.249E+02 -.158E+01 -.263E+01 -.248E+00 -.114E-04 0.297E-04 0.854E-05
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0.628E+02 -.649E+02 -.970E+02 -.599E+02 0.644E+02 0.953E+02 -.268E+01 0.879E+00 0.161E+01 0.505E-03 -.630E-04 0.329E-03
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0.868E+02 -.179E+02 -.267E+02 -.933E+02 0.200E+02 0.257E+02 0.670E+01 -.207E+01 0.111E+01 -.134E-04 -.165E-04 0.521E-04
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0.108E+02 -.549E+01 -.834E+02 -.106E+02 0.461E+01 0.891E+02 -.103E+00 0.980E+00 -.540E+01 0.760E-04 -.379E-04 0.642E-04
0.374E+02 0.249E+02 -.149E+01 -.408E+02 -.290E+02 -.811E+00 0.344E+01 0.386E+01 0.212E+01 0.201E-03 -.304E-04 0.148E-03
0.385E+02 -.667E+02 -.111E+02 -.405E+02 0.710E+02 0.103E+02 0.215E+01 -.459E+01 0.824E+00 0.105E-03 0.133E-04 0.836E-04
0.110E+02 -.827E+02 0.143E+02 -.112E+02 0.878E+02 -.165E+02 0.162E+00 -.497E+01 0.219E+01 0.180E-04 -.624E-05 0.175E-04
0.410E+01 -.359E+02 -.739E+02 -.386E+01 0.365E+02 0.793E+02 -.206E+00 -.567E+00 -.535E+01 0.198E-04 -.121E-04 0.673E-04
0.619E+02 -.152E+02 -.169E+00 -.668E+02 0.128E+02 -.989E+00 0.478E+01 0.238E+01 0.114E+01 0.233E-04 -.102E-04 0.263E-04
-.344E+02 -.898E+02 0.870E+02 0.363E+02 0.961E+02 -.921E+02 -.191E+01 -.634E+01 0.502E+01 0.155E-04 -.481E-04 -.160E-04
-.387E+02 -.884E+02 -.703E+02 0.391E+02 0.934E+02 0.751E+02 -.434E+00 -.561E+01 -.538E+01 -.260E-05 -.393E-04 0.968E-05
-.473E+02 0.150E+02 0.514E+02 0.479E+02 -.151E+02 -.539E+02 -.674E+00 0.135E+00 0.288E+01 -.379E-05 -.763E-04 0.562E-04
-.722E+02 0.263E+02 -.190E+02 0.748E+02 -.273E+02 0.209E+02 -.250E+01 0.890E+00 -.171E+01 -.858E-04 -.564E-04 0.210E-04
0.370E+02 0.450E+02 0.932E+00 -.395E+02 -.463E+02 -.137E-01 0.261E+01 0.128E+01 -.835E+00 0.144E-03 -.210E-04 0.742E-05
0.641E+01 0.253E+01 0.531E+02 -.684E+01 -.121E+01 -.550E+02 0.570E+00 -.161E+01 0.232E+01 0.110E-03 -.109E-03 0.671E-04
0.349E+02 -.199E+01 -.298E+02 -.378E+02 0.451E+01 0.301E+02 0.246E+01 -.216E+01 -.266E+00 0.196E-03 -.103E-03 0.773E-04
0.166E+02 0.578E+02 -.260E+02 -.176E+02 -.605E+02 0.264E+02 0.989E+00 0.287E+01 -.427E+00 0.135E-03 0.918E-04 -.102E-04
-.274E+02 -.647E+02 -.555E+02 0.296E+02 0.785E+02 0.585E+02 -.131E+01 -.920E+01 -.196E+01 -.475E-04 -.345E-03 -.911E-04
-.790E+02 0.631E+02 -.446E+02 0.887E+02 -.706E+02 0.469E+02 -.685E+01 0.551E+01 -.158E+01 -.256E-03 0.180E-03 -.110E-03
-.686E+02 0.137E+02 0.630E+02 0.719E+02 -.128E+02 -.661E+02 -.448E+01 -.121E+01 0.415E+01 -.140E-03 0.376E-05 0.174E-03
-.358E+02 0.833E+02 -.309E+02 0.375E+02 -.879E+02 0.345E+02 -.192E+01 0.514E+01 -.394E+01 -.581E-04 0.215E-03 -.783E-04
-----------------------------------------------------------------------------------------------
0.418E+02 -.584E+02 -.294E+02 -.497E-12 0.128E-12 0.455E-12 -.418E+02 0.584E+02 0.294E+02 0.231E-02 -.600E-02 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39456 10.54219 4.84684 -0.241499 0.084968 -0.092502
7.95210 7.93660 4.11126 0.000554 0.054860 0.002434
4.04377 9.12005 3.36132 0.018919 -0.075049 -0.018512
19.42608 12.80531 7.35082 -0.199184 -0.550271 -0.004827
16.53949 11.61266 7.40599 0.168110 0.370034 -0.083600
17.92229 15.50865 7.34527 -0.045383 0.072943 -0.002862
7.99721 9.79731 4.21189 0.042117 0.042132 -0.088450
4.99080 10.71557 3.62911 0.015598 0.013213 -0.050385
10.73488 10.77959 5.35608 -0.185534 -0.021767 -0.337201
13.39652 9.46351 5.34593 0.466876 0.551530 0.510208
11.17375 8.44236 7.24552 0.035728 -0.027303 -0.625931
18.25136 11.48907 6.64244 -0.166699 0.234072 -0.258495
19.34388 14.52310 6.66500 -0.059537 -0.315942 0.205708
19.14545 8.43383 6.58479 0.028967 -0.144541 -0.641573
17.22173 6.41496 5.55148 -1.386688 0.282296 -1.384446
17.00671 7.34387 8.42067 1.653508 -0.332968 1.067369
8.39099 10.46644 2.75078 -0.137202 -0.004903 -0.051961
9.17383 10.21010 5.28539 0.600471 0.185572 0.208663
5.72498 11.23722 2.21102 0.261370 -0.298806 0.477567
3.92427 11.93313 4.03256 0.367407 0.091993 -0.153223
18.15062 11.65412 4.97961 0.244899 0.474891 0.318254
18.85161 9.99112 6.99265 -0.103818 0.353477 0.102591
19.22694 14.28402 5.01896 -0.064690 0.058861 -0.204516
20.76046 15.34332 6.89410 0.376432 0.870552 0.628285
11.77193 9.51795 5.97267 0.196446 -0.114793 0.047864
10.31612 9.21353 8.49686 -0.484311 -0.063765 0.036556
14.08101 11.08457 5.41539 0.568357 0.003936 -1.206560
17.77252 7.39354 6.82380 0.356398 0.826688 1.436039
18.14193 7.72973 9.77930 -4.822482 -2.880079 -3.075758
18.21391 5.17732 4.96950 2.105630 -1.008252 -0.935462
6.04362 9.97005 5.72377 0.010340 0.031233 -0.015585
6.63060 11.56372 5.20169 0.011907 -0.086757 -0.005677
7.62387 10.86623 2.28519 0.077141 -0.028127 0.023524
7.80026 7.48346 5.09983 -0.029224 -0.041501 0.056017
8.90498 7.56018 3.71380 0.036706 -0.014379 -0.029864
7.15164 7.59669 3.44255 -0.076787 -0.083133 -0.063725
3.24717 9.24204 2.60721 0.066072 -0.012644 0.068042
3.57875 8.76424 4.29811 0.038634 0.027760 -0.095351
4.72404 8.32553 3.00667 -0.095575 0.065821 0.039107
5.17569 11.69239 1.56893 -0.313173 0.257848 -0.358902
3.08177 11.68735 4.42531 -0.336889 -0.105842 0.159111
11.21858 11.19549 3.98836 -0.089387 -0.115219 0.282818
10.72918 11.95604 6.26813 -0.051822 0.027634 0.042779
14.18637 8.44665 6.16740 -0.323482 0.276864 -0.259189
13.45936 9.13147 3.91802 0.014528 -0.188914 -0.400232
10.23955 7.45498 6.62469 0.012513 0.016746 0.065541
12.36845 7.77072 7.79867 0.150746 -0.087857 0.120030
9.35715 9.52547 8.33388 0.223042 -0.003151 0.110818
10.80509 9.80082 9.15645 0.032273 0.238291 0.238486
14.79225 11.44950 4.71555 -1.120403 -0.726592 1.043524
14.18097 11.56927 6.30037 -0.063355 0.075938 0.060488
19.33296 12.82061 8.45084 -0.092338 0.046513 -0.026473
20.43144 12.40483 7.15631 0.222365 0.042329 -0.087558
18.51979 12.52242 4.66493 -0.197082 -0.502092 0.166967
16.57218 11.42826 8.48154 0.066112 0.101600 0.344201
15.86794 10.86051 6.98954 0.021524 -0.212736 -0.179563
16.07812 12.61031 7.22536 0.232017 -0.310136 0.114727
17.90006 16.51022 6.89994 -0.050851 0.168699 -0.025163
17.97987 15.62041 8.43759 0.025970 0.002594 0.038452
16.96810 15.02198 7.11371 -0.138104 -0.049487 -0.018897
19.45066 15.03953 4.45263 -0.002080 -0.018174 -0.064532
20.78463 16.04975 7.58301 -0.026701 -0.610941 -0.597105
19.48946 8.33705 5.11009 -0.055128 0.007914 0.340895
20.31417 8.01380 7.39053 0.101782 -0.061130 0.126246
15.93940 5.78440 6.00923 0.117589 0.043801 0.083852
16.93896 7.27807 4.32115 0.138180 -0.284029 0.438887
15.92425 8.31629 8.53695 -0.386991 0.359439 0.038341
16.52811 5.93716 8.61958 -0.015504 0.177413 -0.008834
18.28356 8.63125 9.96524 0.913891 4.636354 1.089316
18.87954 7.15330 9.94000 2.806014 -2.018580 0.657515
18.98954 5.39010 4.27576 -1.236485 -0.273301 1.069784
18.51658 4.39880 5.58163 -0.228747 0.496349 -0.408093
-----------------------------------------------------------------------------------
total drift: 0.000802 -0.015363 0.007392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7384624110 eV
energy without entropy= -382.7897446568 energy(sigma->0) = -382.75555649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.673 1.509 0.017 2.199
3 0.671 1.499 0.017 2.187
4 0.672 1.493 0.013 2.178
5 0.674 1.506 0.017 2.197
6 0.673 1.513 0.017 2.203
7 0.669 0.967 0.338 1.974
8 0.672 0.954 0.315 1.941
9 0.676 0.953 0.260 1.888
10 0.677 0.969 0.229 1.874
11 0.681 0.989 0.240 1.910
12 0.663 0.943 0.321 1.927
13 0.674 0.976 0.331 1.982
14 0.673 0.965 0.276 1.914
15 0.680 1.006 0.265 1.952
16 0.679 0.952 0.210 1.840
17 1.244 2.947 0.010 4.202
18 1.236 2.968 0.005 4.210
19 1.241 2.958 0.010 4.209
20 1.245 2.949 0.011 4.204
21 1.245 2.931 0.010 4.186
22 1.234 2.979 0.005 4.217
23 1.242 2.955 0.010 4.207
24 1.245 2.940 0.010 4.195
25 0.973 2.192 0.006 3.171
26 0.961 2.251 0.014 3.226
27 0.962 2.204 0.013 3.179
28 0.975 2.212 0.006 3.194
29 0.967 2.297 0.017 3.281
30 0.965 2.215 0.013 3.193
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.157 0.006 0.000 0.164
41 0.157 0.006 0.000 0.164
42 0.149 0.001 0.000 0.150
43 0.153 0.001 0.000 0.153
44 0.147 0.001 0.000 0.148
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.149 0.003 0.000 0.152
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.145 0.005 0.000 0.150
55 0.164 0.002 0.000 0.166
56 0.163 0.002 0.000 0.165
57 0.160 0.002 0.000 0.162
58 0.162 0.002 0.000 0.165
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.150 0.005 0.000 0.155
63 0.149 0.001 0.000 0.150
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.148 0.001 0.000 0.148
67 0.155 0.001 0.000 0.156
68 0.151 0.001 0.000 0.151
69 0.187 0.006 0.000 0.194
70 0.181 0.005 0.000 0.187
71 0.150 0.003 0.000 0.153
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.12 55.79 3.03 91.94
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 679.151
User time (sec): 610.893
System time (sec): 68.258
Elapsed time (sec): 681.499
Maximum memory used (kb): 1306580.
Average memory used (kb): N/A
Minor page faults: 369421
Major page faults: 0
Voluntary context switches: 12286