iterations/neb0_image06_iter61_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 10:47:41
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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.271 0.395 0.284- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.642 0.482- 52 1.10 53 1.12 12 1.88 13 1.88
5 0.562 0.580 0.518- 57 1.09 56 1.10 55 1.13 12 1.85
6 0.593 0.776 0.480- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.272 0.489 0.289- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.361 0.538 0.364- 42 1.47 43 1.50 18 1.63 25 1.74
10 0.444 0.471 0.343- 44 1.48 45 1.54 27 1.72 25 1.73
11 0.377 0.420 0.488- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.612 0.578 0.445- 22 1.64 21 1.65 5 1.85 4 1.88
13 0.643 0.728 0.435- 24 1.68 23 1.68 4 1.88 6 1.90
14 0.635 0.422 0.430- 63 1.49 64 1.49 22 1.65 28 1.75
15 0.567 0.322 0.359- 66 1.48 65 1.49 30 1.73 28 1.79
16 0.563 0.367 0.555- 68 1.49 67 1.51 29 1.72 28 1.76
17 0.284 0.518 0.189- 33 0.98 7 1.66
18 0.309 0.514 0.362- 9 1.63 7 1.65
19 0.196 0.563 0.157- 40 0.97 8 1.68
20 0.136 0.595 0.280- 41 0.97 8 1.67
21 0.594 0.588 0.342- 54 0.98 12 1.65
22 0.631 0.502 0.459- 12 1.64 14 1.65
23 0.638 0.716 0.325- 61 0.97 13 1.68
24 0.688 0.776 0.448- 62 0.98 13 1.68
25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73
27 0.450 0.555 0.323- 50 1.01 51 1.07 10 1.72
28 0.588 0.373 0.449- 14 1.75 16 1.76 15 1.79
29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.72
30 0.602 0.259 0.321- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.10
33 0.260 0.542 0.160- 17 0.98
34 0.265 0.372 0.350- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.462 0.182- 3 1.10
38 0.125 0.438 0.294- 3 1.10
39 0.162 0.414 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.581 0.305- 20 0.97
42 0.377 0.558 0.274- 9 1.47
43 0.363 0.596 0.427- 9 1.50
44 0.477 0.440 0.402- 10 1.48
45 0.446 0.431 0.255- 10 1.54
46 0.345 0.368 0.455- 11 1.49
47 0.417 0.388 0.529- 11 1.50
48 0.317 0.476 0.565- 26 1.02
49 0.364 0.490 0.620- 26 1.02
50 0.482 0.566 0.314- 27 1.01
51 0.435 0.588 0.370- 27 1.07
52 0.646 0.644 0.554- 4 1.10
53 0.690 0.633 0.475- 4 1.12
54 0.608 0.623 0.307- 21 0.98
55 0.569 0.590 0.591- 5 1.13
56 0.548 0.530 0.507- 5 1.10
57 0.538 0.617 0.493- 5 1.09
58 0.591 0.826 0.451- 6 1.11
59 0.594 0.782 0.552- 6 1.10
60 0.560 0.752 0.465- 6 1.10
61 0.643 0.753 0.285- 23 0.97
62 0.688 0.807 0.499- 24 0.98
63 0.644 0.416 0.333- 14 1.49
64 0.673 0.399 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.48
67 0.526 0.416 0.565- 16 1.51
68 0.546 0.298 0.566- 16 1.49
69 0.604 0.435 0.658- 29 1.02
70 0.626 0.358 0.656- 29 1.02
71 0.626 0.270 0.276- 30 1.02
72 0.611 0.220 0.360- 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)
0.217904750 0.526229770 0.330062790
0.270538490 0.395448100 0.283910710
0.140269320 0.454983630 0.231922850
0.653610920 0.642029690 0.482040230
0.562006070 0.580442030 0.517705440
0.592564770 0.775572240 0.479555850
0.271539730 0.488898310 0.288772620
0.171434530 0.534781810 0.250111290
0.360772430 0.538188150 0.363527960
0.443672770 0.471058280 0.342995800
0.376822440 0.420044570 0.488476650
0.611777700 0.578052130 0.445133190
0.642855390 0.727915280 0.435272370
0.634582570 0.422439490 0.430094930
0.567293090 0.322291630 0.359139100
0.563196320 0.366733250 0.555229120
0.284151530 0.518228930 0.188648000
0.308997790 0.513713600 0.362127380
0.195954110 0.562610950 0.156844820
0.135643220 0.594763850 0.279668940
0.594097570 0.587824940 0.341858210
0.630893660 0.501690900 0.458624520
0.637761700 0.715654560 0.325131970
0.688159710 0.776049290 0.448369100
0.393303900 0.471213830 0.399570640
0.348772260 0.458591600 0.575536390
0.450001180 0.555003280 0.322833240
0.587617460 0.372620860 0.448911490
0.598314540 0.385837760 0.641860810
0.602176620 0.259266420 0.321289930
0.207043790 0.498027000 0.389416940
0.226783860 0.576815380 0.353719610
0.259606360 0.542151180 0.159607080
0.265162090 0.372217430 0.349574460
0.302216070 0.376216290 0.257044300
0.243800310 0.378637930 0.238712450
0.113713510 0.461558570 0.182233620
0.124615020 0.438148960 0.294368430
0.162012140 0.414284210 0.208740520
0.177184140 0.584440020 0.113148340
0.107655630 0.580598630 0.305426790
0.376513890 0.558354890 0.274357540
0.363436360 0.596261480 0.427074310
0.477047350 0.440056050 0.402377200
0.446413080 0.431026130 0.255260660
0.345134910 0.368240760 0.455170130
0.416983160 0.387835310 0.529014400
0.317111490 0.475664690 0.565484470
0.363990900 0.489928640 0.619611110
0.482478100 0.565576210 0.313711850
0.434957310 0.588272850 0.370246210
0.645948650 0.644209210 0.553917030
0.690246410 0.632824290 0.475412710
0.607922230 0.623314550 0.306784700
0.568887300 0.590445370 0.590597190
0.547722630 0.530128380 0.507482000
0.538250460 0.617307360 0.492508230
0.591289760 0.826415320 0.450597800
0.594472950 0.782103620 0.552485960
0.559944700 0.752428050 0.465238870
0.643205890 0.752901160 0.284861900
0.687648700 0.806957640 0.498742520
0.644097360 0.416418840 0.332970160
0.673190390 0.399211260 0.484683290
0.525890430 0.289548080 0.392739780
0.559545830 0.364921480 0.280264840
0.525600580 0.416061350 0.564901140
0.545643890 0.297541990 0.566226050
0.604116020 0.434868080 0.657895110
0.625893480 0.357614920 0.655827360
0.626440620 0.269786960 0.276107810
0.611173650 0.219803430 0.360036420
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)
0.21790475 0.52622977 0.33006279
0.27053849 0.39544810 0.28391071
0.14026932 0.45498363 0.23192285
0.65361092 0.64202969 0.48204023
0.56200607 0.58044203 0.51770544
0.59256477 0.77557224 0.47955585
0.27153973 0.48889831 0.28877262
0.17143453 0.53478181 0.25011129
0.36077243 0.53818815 0.36352796
0.44367277 0.47105828 0.34299580
0.37682244 0.42004457 0.48847665
0.61177770 0.57805213 0.44513319
0.64285539 0.72791528 0.43527237
0.63458257 0.42243949 0.43009493
0.56729309 0.32229163 0.35913910
0.56319632 0.36673325 0.55522912
0.28415153 0.51822893 0.18864800
0.30899779 0.51371360 0.36212738
0.19595411 0.56261095 0.15684482
0.13564322 0.59476385 0.27966894
0.59409757 0.58782494 0.34185821
0.63089366 0.50169090 0.45862452
0.63776170 0.71565456 0.32513197
0.68815971 0.77604929 0.44836910
0.39330390 0.47121383 0.39957064
0.34877226 0.45859160 0.57553639
0.45000118 0.55500328 0.32283324
0.58761746 0.37262086 0.44891149
0.59831454 0.38583776 0.64186081
0.60217662 0.25926642 0.32128993
0.20704379 0.49802700 0.38941694
0.22678386 0.57681538 0.35371961
0.25960636 0.54215118 0.15960708
0.26516209 0.37221743 0.34957446
0.30221607 0.37621629 0.25704430
0.24380031 0.37863793 0.23871245
0.11371351 0.46155857 0.18223362
0.12461502 0.43814896 0.29436843
0.16201214 0.41428421 0.20874052
0.17718414 0.58444002 0.11314834
0.10765563 0.58059863 0.30542679
0.37651389 0.55835489 0.27435754
0.36343636 0.59626148 0.42707431
0.47704735 0.44005605 0.40237720
0.44641308 0.43102613 0.25526066
0.34513491 0.36824076 0.45517013
0.41698316 0.38783531 0.52901440
0.31711149 0.47566469 0.56548447
0.36399090 0.48992864 0.61961111
0.48247810 0.56557621 0.31371185
0.43495731 0.58827285 0.37024621
0.64594865 0.64420921 0.55391703
0.69024641 0.63282429 0.47541271
0.60792223 0.62331455 0.30678470
0.56888730 0.59044537 0.59059719
0.54772263 0.53012838 0.50748200
0.53825046 0.61730736 0.49250823
0.59128976 0.82641532 0.45059780
0.59447295 0.78210362 0.55248596
0.55994470 0.75242805 0.46523887
0.64320589 0.75290116 0.28486190
0.68764870 0.80695764 0.49874252
0.64409736 0.41641884 0.33297016
0.67319039 0.39921126 0.48468329
0.52589043 0.28954808 0.39273978
0.55954583 0.36492148 0.28026484
0.52560058 0.41606135 0.56490114
0.54564389 0.29754199 0.56622605
0.60411602 0.43486808 0.65789511
0.62589348 0.35761492 0.65582736
0.62644062 0.26978696 0.27610781
0.61117365 0.21980343 0.36003642
position of ions in cartesian coordinates (Angst):
6.53714250 10.52459540 4.95094185
8.11615470 7.90896200 4.25866065
4.20807960 9.09967260 3.47884275
19.60832760 12.84059380 7.23060345
16.86018210 11.60884060 7.76558160
17.77694310 15.51144480 7.19333775
8.14619190 9.77796620 4.33158930
5.14303590 10.69563620 3.75166935
10.82317290 10.76376300 5.45291940
13.31018310 9.42116560 5.14493700
11.30467320 8.40089140 7.32714975
18.35333100 11.56104260 6.67699785
19.28566170 14.55830560 6.52908555
19.03747710 8.44878980 6.45142395
17.01879270 6.44583260 5.38708650
16.89588960 7.33466500 8.32843680
8.52454590 10.36457860 2.82972000
9.26993370 10.27427200 5.43191070
5.87862330 11.25221900 2.35267230
4.06929660 11.89527700 4.19503410
17.82292710 11.75649880 5.12787315
18.92680980 10.03381800 6.87936780
19.13285100 14.31309120 4.87697955
20.64479130 15.52098580 6.72553650
11.79911700 9.42427660 5.99355960
10.46316780 9.17183200 8.63304585
13.50003540 11.10006560 4.84249860
17.62852380 7.45241720 6.73367235
17.94943620 7.71675520 9.62791215
18.06529860 5.18532840 4.81934895
6.21131370 9.96054000 5.84125410
6.80351580 11.53630760 5.30579415
7.78819080 10.84302360 2.39410620
7.95486270 7.44434860 5.24361690
9.06648210 7.52432580 3.85566450
7.31400930 7.57275860 3.58068675
3.41140530 9.23117140 2.73350430
3.73845060 8.76297920 4.41552645
4.86036420 8.28568420 3.13110780
5.31552420 11.68880040 1.69722510
3.22966890 11.61197260 4.58140185
11.29541670 11.16709780 4.11536310
10.90309080 11.92522960 6.40611465
14.31142050 8.80112100 6.03565800
13.39239240 8.62052260 3.82890990
10.35404730 7.36481520 6.82755195
12.50949480 7.75670620 7.93521600
9.51334470 9.51329380 8.48226705
10.91972700 9.79857280 9.29416665
14.47434300 11.31152420 4.70567775
13.04871930 11.76545700 5.55369315
19.37845950 12.88418420 8.30875545
20.70739230 12.65648580 7.13119065
18.23766690 12.46629100 4.60177050
17.06661900 11.80890740 8.85895785
16.43167890 10.60256760 7.61223000
16.14751380 12.34614720 7.38762345
17.73869280 16.52830640 6.75896700
17.83418850 15.64207240 8.28728940
16.79834100 15.04856100 6.97858305
19.29617670 15.05802320 4.27292850
20.62946100 16.13915280 7.48113780
19.32292080 8.32837680 4.99455240
20.19571170 7.98422520 7.27024935
15.77671290 5.79096160 5.89109670
16.78637490 7.29842960 4.20397260
15.76801740 8.32122700 8.47351710
16.36931670 5.95083980 8.49339075
18.12348060 8.69736160 9.86842665
18.77680440 7.15229840 9.83741040
18.79321860 5.39573920 4.14161715
18.33520950 4.39606860 5.40054630
--------------------------------------------------------------------------------------------------------
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 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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 2404
Maximum index for augmentation-charges 1416 (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) : 0.1444937E+04 (-0.4421696E+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 = 14757.16550246
-Hartree energ DENC = -20277.33221058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92946118
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02633937
eigenvalues EBANDS = -1104.70187046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1444.93717415 eV
energy without entropy = 1444.91083478 energy(sigma->0) = 1444.92839436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1209432E+04 (-0.1132366E+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 = 14757.16550246
-Hartree energ DENC = -20277.33221058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92946118
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02778084
eigenvalues EBANDS = -2314.13578413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.50470195 eV
energy without entropy = 235.47692111 energy(sigma->0) = 235.49544167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6021708E+03 (-0.5985256E+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 = 14757.16550246
-Hartree energ DENC = -20277.33221058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92946118
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01872695
eigenvalues EBANDS = -2916.29754547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.66611328 eV
energy without entropy = -366.68484023 energy(sigma->0) = -366.67235559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6560334E+02 (-0.6534717E+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 = 14757.16550246
-Hartree energ DENC = -20277.33221058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92946118
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01352588
eigenvalues EBANDS = -2981.89568648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.26945537 eV
energy without entropy = -432.28298124 energy(sigma->0) = -432.27396399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1418848E+01 (-0.1416631E+01)
number of electron 183.9999871 magnetization
augmentation part 8.2800514 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+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 = 14757.16550246
-Hartree energ DENC = -20277.33221058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92946118
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01348016
eigenvalues EBANDS = -2983.31448919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.68830379 eV
energy without entropy = -433.70178395 energy(sigma->0) = -433.69279717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4572286E+02 (-0.1514795E+02)
number of electron 183.9999895 magnetization
augmentation part 6.3631759 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -20705.97743888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17579461
PAW double counting = 10119.29107548 -9973.79164138
entropy T*S EENTRO = 0.04945668
eigenvalues EBANDS = -2529.11990071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.96544615 eV
energy without entropy = -388.01490283 energy(sigma->0) = -387.98193171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3385308E+01 (-0.1317241E+01)
number of electron 183.9999898 magnetization
augmentation part 6.0852643 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.2814 1.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -20845.82954723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17170214
PAW double counting = 14978.10714000 -14833.28918171
entropy T*S EENTRO = 0.03171988
eigenvalues EBANDS = -2393.17917974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.58013860 eV
energy without entropy = -384.61185848 energy(sigma->0) = -384.59071190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452526E+01 (-0.2392743E+00)
number of electron 183.9999896 magnetization
augmentation part 6.1746050 magnetization
Broyden mixing:
rms(total) = 0.43267E+00 rms(broyden)= 0.43261E+00
rms(prec ) = 0.45140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2684 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -20920.45942609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20020428
PAW double counting = 17212.04879703 -17067.44978132
entropy T*S EENTRO = 0.02636188
eigenvalues EBANDS = -2320.90097675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12761293 eV
energy without entropy = -383.15397480 energy(sigma->0) = -383.13640022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5562408E+00 (-0.9475022E-01)
number of electron 183.9999896 magnetization
augmentation part 6.1452111 magnetization
Broyden mixing:
rms(total) = 0.12664E+00 rms(broyden)= 0.12650E+00
rms(prec ) = 0.14566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
2.2725 1.1631 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21003.25364687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34299813
PAW double counting = 18897.69871973 -18753.39625744
entropy T*S EENTRO = 0.02741673
eigenvalues EBANDS = -2241.39781046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57137211 eV
energy without entropy = -382.59878885 energy(sigma->0) = -382.58051103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6206451E-01 (-0.3439738E-01)
number of electron 183.9999897 magnetization
augmentation part 6.1432133 magnetization
Broyden mixing:
rms(total) = 0.80911E-01 rms(broyden)= 0.80764E-01
rms(prec ) = 0.98006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.2681 1.2833 0.9998 0.9998 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21021.03311721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77378554
PAW double counting = 18944.91569608 -18800.57589858
entropy T*S EENTRO = 0.04451168
eigenvalues EBANDS = -2224.04149317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50930760 eV
energy without entropy = -382.55381929 energy(sigma->0) = -382.52414483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3180870E-01 (-0.3129188E-02)
number of electron 183.9999897 magnetization
augmentation part 6.1362498 magnetization
Broyden mixing:
rms(total) = 0.54639E-01 rms(broyden)= 0.54620E-01
rms(prec ) = 0.71035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.0253 2.0253 1.1376 1.1376 0.8247 0.7258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21034.35679921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06437284
PAW double counting = 18968.31385257 -18823.94069407
entropy T*S EENTRO = 0.04680040
eigenvalues EBANDS = -2211.01223950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47749891 eV
energy without entropy = -382.52429931 energy(sigma->0) = -382.49309904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2871258E-01 (-0.2388485E-02)
number of electron 183.9999897 magnetization
augmentation part 6.1337913 magnetization
Broyden mixing:
rms(total) = 0.40911E-01 rms(broyden)= 0.40839E-01
rms(prec ) = 0.53911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.3864 2.3864 1.1268 1.1268 0.8618 0.7666 0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21056.27012146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42938525
PAW double counting = 18953.52438745 -18809.08372914
entropy T*S EENTRO = 0.05051292
eigenvalues EBANDS = -2189.50642940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44878633 eV
energy without entropy = -382.49929925 energy(sigma->0) = -382.46562397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7319062E-02 (-0.3562579E-02)
number of electron 183.9999897 magnetization
augmentation part 6.1334832 magnetization
Broyden mixing:
rms(total) = 0.42550E-01 rms(broyden)= 0.42436E-01
rms(prec ) = 0.51567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
2.5029 2.5029 1.1202 1.1202 0.8831 0.8831 0.6084 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21072.42699252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67612021
PAW double counting = 18936.46530909 -18791.99000935
entropy T*S EENTRO = 0.05488182
eigenvalues EBANDS = -2173.62798458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44146727 eV
energy without entropy = -382.49634909 energy(sigma->0) = -382.45976121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2369903E-02 (-0.8111592E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1307268 magnetization
Broyden mixing:
rms(total) = 0.22190E-01 rms(broyden)= 0.22109E-01
rms(prec ) = 0.30770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.6155 2.6155 1.1113 1.1113 0.8822 0.9056 0.9056 0.5591 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21078.72472045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76856778
PAW double counting = 18933.66553620 -18789.18199739
entropy T*S EENTRO = 0.05009687
eigenvalues EBANDS = -2167.42378843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43909736 eV
energy without entropy = -382.48919424 energy(sigma->0) = -382.45579632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5257268E-02 (-0.5880456E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1322442 magnetization
Broyden mixing:
rms(total) = 0.34977E-01 rms(broyden)= 0.34906E-01
rms(prec ) = 0.41888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
3.1753 2.5269 1.2378 1.2378 1.0606 1.0606 0.6675 0.6675 0.6173 0.4727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21086.25467094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85121015
PAW double counting = 18923.47323509 -18778.97891968
entropy T*S EENTRO = 0.05542199
eigenvalues EBANDS = -2159.99783929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44435463 eV
energy without entropy = -382.49977662 energy(sigma->0) = -382.46282863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4627603E-02 (-0.5080308E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1291188 magnetization
Broyden mixing:
rms(total) = 0.13697E-01 rms(broyden)= 0.13582E-01
rms(prec ) = 0.18393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
3.4709 2.4783 1.4074 1.1699 1.1699 0.9885 0.9885 0.6627 0.6222 0.6222
0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21096.15880955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95795140
PAW double counting = 18910.87556858 -18766.37165264
entropy T*S EENTRO = 0.05036435
eigenvalues EBANDS = -2150.20961243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44898224 eV
energy without entropy = -382.49934658 energy(sigma->0) = -382.46577035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7898329E-02 (-0.2642883E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1289372 magnetization
Broyden mixing:
rms(total) = 0.90261E-02 rms(broyden)= 0.90038E-02
rms(prec ) = 0.12731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
4.0913 2.5163 1.6950 1.6950 1.0752 1.0752 0.9230 0.9230 0.6909 0.6909
0.4671 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21101.63836944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99584485
PAW double counting = 18905.57359847 -18761.06746123
entropy T*S EENTRO = 0.05008541
eigenvalues EBANDS = -2144.77778666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45688056 eV
energy without entropy = -382.50696597 energy(sigma->0) = -382.47357570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1198312E-01 (-0.1714419E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1291589 magnetization
Broyden mixing:
rms(total) = 0.92657E-02 rms(broyden)= 0.92581E-02
rms(prec ) = 0.11103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
5.4340 2.4560 2.4560 1.5106 1.0788 1.0740 1.0740 0.9232 0.9232 0.6493
0.6493 0.5122 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21108.59712484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02007344
PAW double counting = 18897.67081691 -18753.16025501
entropy T*S EENTRO = 0.04990018
eigenvalues EBANDS = -2137.85948242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46886368 eV
energy without entropy = -382.51876386 energy(sigma->0) = -382.48549707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7818455E-02 (-0.1523052E-03)
number of electron 183.9999897 magnetization
augmentation part 6.1295325 magnetization
Broyden mixing:
rms(total) = 0.45000E-02 rms(broyden)= 0.44660E-02
rms(prec ) = 0.54732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
5.6275 2.6067 2.3683 1.3865 1.3865 1.0761 1.0761 1.0075 0.7492 0.7492
0.6736 0.6736 0.5333 0.4536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21112.68718235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03955140
PAW double counting = 18898.19429519 -18753.68361105
entropy T*S EENTRO = 0.05045073
eigenvalues EBANDS = -2133.79739411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47668214 eV
energy without entropy = -382.52713286 energy(sigma->0) = -382.49349904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4109893E-02 (-0.3081373E-04)
number of electron 183.9999897 magnetization
augmentation part 6.1289414 magnetization
Broyden mixing:
rms(total) = 0.37840E-02 rms(broyden)= 0.37817E-02
rms(prec ) = 0.45444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
6.1232 2.5751 2.5751 1.4836 1.4836 1.0362 1.0362 1.1620 0.8916 0.8916
0.8820 0.6392 0.6392 0.5045 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21113.45564611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03901178
PAW double counting = 18900.04405918 -18755.53441753
entropy T*S EENTRO = 0.05051400
eigenvalues EBANDS = -2133.03152141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48079203 eV
energy without entropy = -382.53130603 energy(sigma->0) = -382.49763003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3867386E-02 (-0.1645970E-04)
number of electron 183.9999897 magnetization
augmentation part 6.1289690 magnetization
Broyden mixing:
rms(total) = 0.32026E-02 rms(broyden)= 0.32014E-02
rms(prec ) = 0.38040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
6.6030 3.0972 2.3504 1.4300 1.4300 1.0900 1.0900 1.2533 1.0959 1.0959
0.8279 0.8279 0.6524 0.6524 0.5137 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21114.22605865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03567795
PAW double counting = 18903.41625556 -18758.90592273
entropy T*S EENTRO = 0.05043005
eigenvalues EBANDS = -2132.26224964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48465941 eV
energy without entropy = -382.53508947 energy(sigma->0) = -382.50146943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3364494E-02 (-0.1759342E-04)
number of electron 183.9999897 magnetization
augmentation part 6.1288154 magnetization
Broyden mixing:
rms(total) = 0.16551E-02 rms(broyden)= 0.16419E-02
rms(prec ) = 0.20318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
7.2344 3.4009 2.2098 2.2098 1.7193 1.0574 1.0574 1.0705 1.0705 1.0587
0.9421 0.9421 0.6544 0.6544 0.4590 0.5152 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21114.71098191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02956849
PAW double counting = 18904.96323139 -18760.45289585
entropy T*S EENTRO = 0.05035815
eigenvalues EBANDS = -2131.77451223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48802391 eV
energy without entropy = -382.53838206 energy(sigma->0) = -382.50480996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2163945E-02 (-0.9991565E-05)
number of electron 183.9999897 magnetization
augmentation part 6.1287422 magnetization
Broyden mixing:
rms(total) = 0.14813E-02 rms(broyden)= 0.14801E-02
rms(prec ) = 0.17203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
7.6093 4.0459 2.4054 2.4054 1.3524 1.3524 1.1886 1.1886 1.0990 1.0990
0.8778 0.8778 0.8637 0.6554 0.6554 0.6667 0.4597 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.00053840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02628239
PAW double counting = 18905.94378022 -18761.43322250
entropy T*S EENTRO = 0.05025652
eigenvalues EBANDS = -2131.48395414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49018785 eV
energy without entropy = -382.54044437 energy(sigma->0) = -382.50694003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1141456E-02 (-0.5283626E-05)
number of electron 183.9999897 magnetization
augmentation part 6.1287417 magnetization
Broyden mixing:
rms(total) = 0.64778E-03 rms(broyden)= 0.64610E-03
rms(prec ) = 0.80310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
7.7611 4.1245 2.4340 2.4340 1.5086 1.5086 1.0872 1.0872 1.1007 1.1007
0.9289 0.9289 0.9581 0.9581 0.6543 0.6543 0.4596 0.5115 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.10870322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02376886
PAW double counting = 18906.62005923 -18762.10954296
entropy T*S EENTRO = 0.05032252
eigenvalues EBANDS = -2131.37444178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49132931 eV
energy without entropy = -382.54165183 energy(sigma->0) = -382.50810348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4884222E-03 (-0.1143187E-05)
number of electron 183.9999897 magnetization
augmentation part 6.1287616 magnetization
Broyden mixing:
rms(total) = 0.43593E-03 rms(broyden)= 0.43515E-03
rms(prec ) = 0.55679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
8.1023 4.7694 2.6238 2.6238 1.7608 1.5954 1.1598 1.1598 1.3039 1.1042
1.1042 0.8875 0.8875 0.8924 0.8924 0.6540 0.6540 0.4596 0.5115 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.14134845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02288618
PAW double counting = 18905.69553495 -18761.18494142
entropy T*S EENTRO = 0.05035018
eigenvalues EBANDS = -2131.34150722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49181773 eV
energy without entropy = -382.54216791 energy(sigma->0) = -382.50860112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4637948E-03 (-0.2488307E-05)
number of electron 183.9999897 magnetization
augmentation part 6.1288296 magnetization
Broyden mixing:
rms(total) = 0.58679E-03 rms(broyden)= 0.58625E-03
rms(prec ) = 0.65021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
8.2267 5.0169 2.5954 2.5954 1.8826 1.3578 1.3578 1.3039 1.3039 1.0429
1.0429 0.9521 0.9521 0.9058 0.9058 0.6548 0.6548 0.8004 0.4596 0.5114
0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.18110973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02220042
PAW double counting = 18905.45632095 -18760.94564348
entropy T*S EENTRO = 0.05036487
eigenvalues EBANDS = -2131.30162261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49228153 eV
energy without entropy = -382.54264640 energy(sigma->0) = -382.50906982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7964427E-04 (-0.3117628E-06)
number of electron 183.9999897 magnetization
augmentation part 6.1288213 magnetization
Broyden mixing:
rms(total) = 0.29626E-03 rms(broyden)= 0.29600E-03
rms(prec ) = 0.34586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
8.3984 5.2301 2.8422 2.7448 1.8520 1.4106 1.4106 1.4564 1.1163 1.1163
1.2850 1.0437 1.0437 0.9220 0.9220 0.8749 0.8749 0.6546 0.6546 0.4596
0.5114 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.19918538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02240531
PAW double counting = 18905.74365333 -18761.23301431
entropy T*S EENTRO = 0.05034912
eigenvalues EBANDS = -2131.28377729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49236117 eV
energy without entropy = -382.54271029 energy(sigma->0) = -382.50914421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1104598E-03 (-0.4769819E-06)
number of electron 183.9999897 magnetization
augmentation part 6.1287775 magnetization
Broyden mixing:
rms(total) = 0.22193E-03 rms(broyden)= 0.22169E-03
rms(prec ) = 0.25331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.5648 5.6698 3.2007 2.4611 2.0312 1.4621 1.4621 1.6902 1.0396 1.0396
1.1877 1.1877 1.0013 1.0013 0.9001 0.9001 0.8879 0.8879 0.6546 0.6546
0.4596 0.5114 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.21532539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02259124
PAW double counting = 18905.52660858 -18761.01600536
entropy T*S EENTRO = 0.05035321
eigenvalues EBANDS = -2131.26790197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49247163 eV
energy without entropy = -382.54282485 energy(sigma->0) = -382.50925604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4022795E-04 (-0.1695436E-06)
number of electron 183.9999897 magnetization
augmentation part 6.1287623 magnetization
Broyden mixing:
rms(total) = 0.17592E-03 rms(broyden)= 0.17560E-03
rms(prec ) = 0.19698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
8.6296 5.8429 3.3201 2.4106 2.3139 1.5905 1.5905 1.2813 1.2813 1.1232
1.1232 1.0714 1.0714 1.0630 0.8926 0.8926 0.9463 0.9463 0.6546 0.6546
0.7953 0.4596 0.5114 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.22220468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02263304
PAW double counting = 18905.55459387 -18761.04401415
entropy T*S EENTRO = 0.05033907
eigenvalues EBANDS = -2131.26106706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49251186 eV
energy without entropy = -382.54285093 energy(sigma->0) = -382.50929155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3069531E-04 (-0.8467459E-07)
number of electron 183.9999897 magnetization
augmentation part 6.1287662 magnetization
Broyden mixing:
rms(total) = 0.11142E-03 rms(broyden)= 0.11139E-03
rms(prec ) = 0.12785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
8.7286 6.2205 3.7536 2.5563 2.2433 1.8996 1.4232 1.4232 1.4881 1.0935
1.0935 1.1610 1.1610 1.1075 0.9802 0.9802 0.9212 0.9212 0.8540 0.8540
0.6546 0.6546 0.4596 0.5114 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.22862711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02261441
PAW double counting = 18905.53396552 -18761.02340145
entropy T*S EENTRO = 0.05033740
eigenvalues EBANDS = -2131.25463938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49254255 eV
energy without entropy = -382.54287995 energy(sigma->0) = -382.50932169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2506074E-04 (-0.1090477E-06)
number of electron 183.9999897 magnetization
augmentation part 6.1287794 magnetization
Broyden mixing:
rms(total) = 0.94109E-04 rms(broyden)= 0.94043E-04
rms(prec ) = 0.10306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
8.7781 6.4532 3.9404 2.5412 2.4660 2.0389 1.3085 1.3085 1.4527 1.4527
1.1462 1.1462 1.2138 1.2138 0.9766 0.9766 0.8895 0.8895 0.8812 0.8812
0.8765 0.6546 0.6546 0.4596 0.5114 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.23391894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02249659
PAW double counting = 18905.46445221 -18760.95386237
entropy T*S EENTRO = 0.05033952
eigenvalues EBANDS = -2131.24928268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49256762 eV
energy without entropy = -382.54290713 energy(sigma->0) = -382.50934745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1074879E-04 (-0.4074095E-07)
number of electron 183.9999897 magnetization
augmentation part 6.1287866 magnetization
Broyden mixing:
rms(total) = 0.72945E-04 rms(broyden)= 0.72874E-04
rms(prec ) = 0.78528E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
8.7687 6.7760 4.2762 2.8035 2.5283 1.3032 1.3032 1.6725 1.6725 1.3707
1.3707 1.4824 1.0920 1.0920 0.9995 0.9995 0.9733 0.9733 0.8891 0.8891
0.6546 0.6546 0.8137 0.8137 0.4596 0.5114 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.23511754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02243508
PAW double counting = 18905.47486197 -18760.96427277
entropy T*S EENTRO = 0.05034430
eigenvalues EBANDS = -2131.24803746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49257836 eV
energy without entropy = -382.54292266 energy(sigma->0) = -382.50935980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5353420E-05 (-0.2685626E-07)
number of electron 183.9999897 magnetization
augmentation part 6.1287866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14757.16550246
-Hartree energ DENC = -21115.23729040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02248932
PAW double counting = 18905.50711113 -18760.99653780
entropy T*S EENTRO = 0.05034164
eigenvalues EBANDS = -2131.24590565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49258372 eV
energy without entropy = -382.54292536 energy(sigma->0) = -382.50936426
--------------------------------------------------------------------------------------------------------
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 -57.5122 2 -57.4339 3 -57.9469 4 -57.7823 5 -57.4679
6 -58.0339 7 -93.0635 8 -93.4569 9 -93.0457 10 -92.8827
11 -92.7962 12 -93.1467 13 -93.6684 14 -93.1066 15 -92.9024
16 -92.7431 17 -79.3994 18 -79.7775 19 -80.4138 20 -80.1919
21 -79.7028 22 -79.7489 23 -80.4208 24 -80.2378 25 -71.9406
26 -72.2052 27 -72.3641 28 -71.9122 29 -72.1407 30 -72.3168
31 -41.6827 32 -41.5769 33 -43.4488 34 -41.1998 35 -41.1670
36 -41.2657 37 -41.7659 38 -41.8047 39 -41.7267 40 -44.7608
41 -44.6705 42 -39.8024 43 -39.9530 44 -39.8486 45 -39.6903
46 -39.6373 47 -39.7779 48 -42.8431 49 -42.8818 50 -43.1386
51 -42.8103 52 -41.8727 53 -41.6396 54 -43.8005 55 -41.1831
56 -41.2566 57 -41.3413 58 -41.7340 59 -41.7715 60 -41.6938
61 -44.7298 62 -44.5993 63 -39.9301 64 -39.7142 65 -39.9327
66 -39.9680 67 -39.5816 68 -39.8050 69 -42.8151 70 -42.8263
71 -43.0238 72 -43.0450
E-fermi : -5.1492 XC(G=0): -1.0294 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9827 2.00000
2 -24.9487 2.00000
3 -24.4304 2.00000
4 -24.4236 2.00000
5 -24.2448 2.00000
6 -24.1589 2.00000
7 -23.6838 2.00000
8 -23.6222 2.00000
9 -20.7872 2.00000
10 -20.4540 2.00000
11 -20.3029 2.00000
12 -20.2742 2.00000
13 -19.5035 2.00000
14 -19.4220 2.00000
15 -17.2427 2.00000
16 -17.2305 2.00000
17 -16.7817 2.00000
18 -16.6986 2.00000
19 -16.3045 2.00000
20 -16.2698 2.00000
21 -13.6537 2.00000
22 -13.6011 2.00000
23 -13.3613 2.00000
24 -13.2629 2.00000
25 -12.8955 2.00000
26 -12.7249 2.00000
27 -12.4829 2.00000
28 -12.4636 2.00000
29 -12.3376 2.00000
30 -12.2421 2.00000
31 -11.8176 2.00000
32 -11.6435 2.00000
33 -11.5113 2.00000
34 -11.4241 2.00000
35 -11.2276 2.00000
36 -11.1564 2.00000
37 -10.5176 2.00000
38 -10.3962 2.00000
39 -10.2834 2.00000
40 -10.1794 2.00000
41 -10.0224 2.00000
42 -9.9222 2.00000
43 -9.7737 2.00000
44 -9.7423 2.00000
45 -9.6293 2.00000
46 -9.5783 2.00000
47 -9.5286 2.00000
48 -9.4388 2.00000
49 -9.4021 2.00000
50 -9.3038 2.00000
51 -9.2729 2.00000
52 -9.1293 2.00000
53 -9.1048 2.00000
54 -9.0576 2.00000
55 -8.9697 2.00000
56 -8.9601 2.00000
57 -8.8235 2.00000
58 -8.7068 2.00000
59 -8.6285 2.00000
60 -8.5809 2.00000
61 -8.5342 2.00000
62 -8.4164 2.00000
63 -8.2357 2.00000
64 -8.1662 2.00000
65 -8.0764 2.00000
66 -8.0419 2.00000
67 -7.9272 2.00000
68 -7.8672 2.00000
69 -7.8468 2.00000
70 -7.7796 2.00000
71 -7.6841 2.00000
72 -7.5465 2.00000
73 -7.4433 2.00000
74 -7.3727 2.00000
75 -7.2107 2.00000
76 -7.1876 2.00000
77 -7.1676 2.00000
78 -7.0107 2.00000
79 -6.9318 2.00000
80 -6.9005 2.00000
81 -6.7499 2.00000
82 -6.7421 2.00000
83 -6.5852 2.00000
84 -6.5738 2.00000
85 -6.0915 2.00000
86 -5.9722 2.00000
87 -5.9561 2.00000
88 -5.6867 2.00096
89 -5.4378 2.06019
90 -5.3514 2.05242
91 -5.3170 1.99872
92 -5.2806 1.88771
93 -0.8378 -0.00000
94 -0.7485 -0.00000
95 -0.4183 -0.00000
96 -0.3168 -0.00000
97 -0.2732 -0.00000
98 -0.1313 -0.00000
99 -0.1143 -0.00000
100 -0.0240 -0.00000
101 0.1389 -0.00000
102 0.1683 -0.00000
103 0.2589 0.00000
104 0.3026 0.00000
105 0.3651 0.00000
106 0.3928 0.00000
107 0.4986 0.00000
108 0.5099 0.00000
109 0.5456 0.00000
110 0.5612 0.00000
111 0.5805 0.00000
112 0.6566 0.00000
113 0.6868 0.00000
114 0.7119 0.00000
115 0.7419 0.00000
116 0.7846 0.00000
117 0.7997 0.00000
118 0.8194 0.00000
119 0.8436 0.00000
120 0.8754 0.00000
121 0.8834 0.00000
122 0.9181 0.00000
123 0.9579 0.00000
124 1.0127 0.00000
125 1.0231 0.00000
126 1.0673 0.00000
127 1.0832 0.00000
128 1.1051 0.00000
129 1.1254 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.003
0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.636 0.003
0.003 0.003 0.005 -0.001 8.426 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.329 -3.117 0.098 0.194 -0.023 0.015 0.031 -0.004
-3.117 1.353 -0.074 -0.156 0.023 -0.008 -0.017 0.002
0.098 -0.074 1.591 -0.002 -0.006 0.138 -0.003 0.006
0.194 -0.156 -0.002 1.595 0.011 -0.003 0.133 -0.001
-0.023 0.023 -0.006 0.011 1.619 0.006 -0.001 0.126
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4722.68871 4313.27086 5721.19358 578.67720 -522.95763 1188.43761
Hartree 6691.79446 6433.84730 7989.60002 524.81290 -440.56518 1167.57054
E(xc) -723.33020 -723.90539 -723.85330 0.07207 -0.24383 -0.22392
Local -13393.46793-12737.99343-15690.46411 -1104.83490 941.44774 -2361.18759
n-local -64.74122 -60.67257 -63.22474 -1.04071 -0.05213 -0.89295
augment 10.72023 10.31203 9.86011 -0.12700 1.49459 -0.03445
Kinetic 2737.97814 2739.15894 2729.62730 4.41219 17.24629 6.90679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5950671 -13.2195215 -14.4983985 1.9717644 -3.6301384 0.5760308
in kB -0.9960322 -2.3533353 -2.5810006 0.3510129 -0.6462362 0.1025448
external PRESSURE = -1.9767894 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.308E+02 -.105E+03 -.105E+03 0.294E+02 0.102E+03 -.807E+00 0.130E+01 0.334E+01 -.197E-04 -.283E-04 0.660E-04
0.619E+02 0.185E+03 0.246E+02 -.616E+02 -.182E+03 -.242E+02 -.365E+00 -.293E+01 -.384E+00 0.211E-04 -.446E-04 0.134E-04
0.157E+03 0.113E+03 0.274E+02 -.155E+03 -.111E+03 -.273E+02 -.189E+01 -.254E+01 -.165E+00 -.107E-04 0.949E-05 0.561E-05
-.162E+03 -.238E+02 -.834E+02 0.160E+03 0.231E+02 0.803E+02 0.129E+01 0.120E+01 0.309E+01 0.637E-05 -.203E-04 0.289E-05
0.665E+02 -.590E+02 -.130E+03 -.640E+02 0.593E+02 0.129E+03 -.252E+01 -.122E+00 0.156E+01 -.299E-05 0.113E-04 0.773E-05
0.550E+02 -.143E+03 -.572E+02 -.528E+02 0.141E+03 0.558E+02 -.204E+01 0.190E+01 0.145E+01 -.102E-04 -.520E-04 0.580E-04
0.881E+02 0.589E+02 0.295E+01 -.907E+02 -.605E+02 -.392E+01 0.234E+01 0.152E+01 0.884E+00 0.953E-04 0.198E-04 0.935E-04
0.122E+03 0.226E+02 -.166E+02 -.122E+03 -.255E+02 0.187E+02 -.303E+00 0.303E+01 -.212E+01 0.316E-04 -.118E-03 0.821E-04
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0.480E+02 0.980E+02 0.857E+02 -.499E+02 -.987E+02 -.880E+02 0.235E+01 0.686E+00 0.275E+01 0.732E-04 0.107E-04 0.742E-04
0.690E+02 0.116E+03 -.978E+02 -.703E+02 -.116E+03 0.998E+02 0.114E+01 0.202E+00 -.205E+01 0.239E-04 -.354E-04 -.168E-03
-.733E+02 -.458E+02 0.272E+03 0.108E+03 0.385E+02 -.284E+03 -.348E+02 0.739E+01 0.122E+02 0.411E-04 -.231E-04 -.708E-04
0.984E+02 -.761E+02 -.123E+03 -.108E+03 0.760E+02 0.143E+03 0.937E+01 0.431E-01 -.193E+02 -.385E-04 -.451E-04 0.138E-03
0.703E+02 -.122E+03 0.241E+03 -.359E+02 0.114E+03 -.238E+03 -.344E+02 0.705E+01 -.247E+01 -.123E-03 -.571E-04 -.124E-03
0.242E+03 -.227E+03 -.558E+02 -.226E+03 0.261E+03 0.482E+02 -.154E+02 -.341E+02 0.754E+01 -.837E-04 -.222E-03 0.124E-03
0.275E+02 -.202E+01 0.259E+03 -.538E+02 -.216E+02 -.268E+03 0.264E+02 0.237E+02 0.857E+01 0.149E-04 -.404E-04 -.127E-03
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-.875E+02 -.104E+03 0.255E+03 0.794E+02 0.704E+02 -.260E+03 0.819E+01 0.336E+02 0.461E+01 -.578E-06 -.103E-04 -.145E-03
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-.394E+01 0.779E+02 -.242E+02 0.315E+01 -.802E+02 0.256E+02 0.640E+00 0.218E+01 -.136E+01 -.289E-04 -.339E-04 0.159E-04
0.913E+02 0.412E+02 -.206E+03 -.897E+02 -.570E+02 0.209E+03 -.176E+01 0.160E+02 -.330E+01 -.220E-04 0.136E-03 -.359E-04
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-.412E+02 0.122E+03 0.693E+01 0.400E+02 -.122E+03 -.717E+01 0.107E+01 0.790E-01 -.191E+00 0.728E-04 -.162E-03 -.162E-03
-.726E+02 0.841E+02 -.211E+03 0.600E+02 -.896E+02 0.216E+03 0.130E+02 0.556E+01 -.527E+01 0.968E-04 -.178E-04 -.128E-03
-.747E+02 0.181E+03 0.992E+02 0.614E+02 -.181E+03 -.104E+03 0.133E+02 0.188E+00 0.493E+01 -.240E-04 0.785E-04 0.504E-04
0.448E+02 0.275E+02 -.728E+02 -.464E+02 -.302E+02 0.770E+02 0.152E+01 0.265E+01 -.428E+01 -.839E-05 0.772E-06 0.201E-04
0.996E+01 -.746E+02 -.421E+02 -.872E+01 0.794E+02 0.438E+02 -.128E+01 -.482E+01 -.175E+01 -.259E-06 -.929E-05 0.209E-04
0.450E+02 -.522E+02 0.765E+02 -.509E+02 0.561E+02 -.802E+02 0.592E+01 -.394E+01 0.375E+01 0.383E-04 -.206E-04 -.125E-05
0.280E+02 0.637E+02 -.497E+02 -.287E+02 -.659E+02 0.545E+02 0.748E+00 0.232E+01 -.480E+01 0.672E-05 -.130E-04 0.112E-04
-.345E+02 0.609E+02 0.335E+02 0.391E+02 -.628E+02 -.355E+02 -.463E+01 0.191E+01 0.197E+01 0.113E-04 -.183E-04 0.286E-05
0.506E+02 0.588E+02 0.412E+02 -.544E+02 -.605E+02 -.445E+02 0.383E+01 0.168E+01 0.328E+01 0.214E-06 -.150E-04 -.626E-05
0.728E+02 0.141E+02 0.472E+02 -.768E+02 -.135E+02 -.509E+02 0.391E+01 -.595E+00 0.367E+01 -.340E-04 0.450E-05 -.343E-04
0.579E+02 0.402E+02 -.477E+02 -.602E+02 -.420E+02 0.523E+02 0.229E+01 0.171E+01 -.453E+01 -.247E-04 -.917E-05 0.517E-04
0.455E+01 0.685E+02 0.276E+02 -.134E+01 -.725E+02 -.294E+02 -.317E+01 0.404E+01 0.172E+01 0.232E-04 -.330E-04 -.181E-04
0.663E+02 -.587E+02 0.940E+02 -.711E+02 0.626E+02 -.999E+02 0.469E+01 -.384E+01 0.577E+01 -.503E-04 0.233E-04 -.726E-04
0.114E+03 0.396E+01 -.454E+02 -.121E+03 -.618E+01 0.488E+02 0.734E+01 0.221E+01 -.337E+01 -.101E-03 -.501E-04 0.667E-04
-.367E+01 -.360E+02 0.510E+02 0.448E+01 0.370E+02 -.542E+02 -.114E+01 -.915E+00 0.299E+01 0.154E-04 0.401E-06 0.699E-05
0.842E+01 -.627E+02 -.316E+02 -.827E+01 0.649E+02 0.334E+02 -.919E-01 -.231E+01 -.191E+01 0.403E-05 0.800E-06 0.123E-04
-.178E+02 0.275E+02 -.108E+02 0.202E+02 -.290E+02 0.129E+02 -.211E+01 0.132E+01 -.193E+01 -.394E-05 -.799E-05 0.534E-05
-.606E+01 0.344E+02 0.505E+02 0.605E+01 -.354E+02 -.524E+02 -.173E+00 0.149E+01 0.240E+01 -.229E-05 -.394E-05 0.254E-05
0.276E+02 0.609E+02 -.526E+01 -.295E+02 -.630E+02 0.423E+01 0.195E+01 0.215E+01 0.102E+01 0.619E-05 -.135E-04 -.207E-04
-.171E+02 0.415E+02 -.329E+02 0.196E+02 -.428E+02 0.340E+02 -.245E+01 0.136E+01 -.130E+01 0.698E-05 -.510E-05 -.233E-04
0.858E+02 -.198E+02 -.281E+02 -.924E+02 0.220E+02 0.270E+02 0.665E+01 -.231E+01 0.988E+00 -.101E-03 0.487E-04 -.153E-04
-.176E+02 -.445E+02 -.788E+02 0.210E+02 0.487E+02 0.834E+02 -.316E+01 -.432E+01 -.473E+01 0.406E-04 0.815E-04 0.624E-04
-.638E+02 -.344E+02 0.326E+02 0.717E+02 0.368E+02 -.339E+02 -.720E+01 -.154E+01 0.113E+01 -.359E-04 0.339E-05 -.402E-05
0.199E+02 -.766E+02 -.360E+02 -.212E+02 0.793E+02 0.387E+02 0.257E+01 -.382E+01 -.388E+01 0.154E-04 -.152E-04 -.247E-04
-.220E+02 -.129E+02 -.837E+02 0.212E+02 0.132E+02 0.890E+02 0.108E+01 -.166E+00 -.515E+01 0.192E-05 0.304E-05 0.211E-05
-.963E+02 0.899E+01 -.924E+01 0.101E+03 -.998E+01 0.870E+01 -.505E+01 0.831E+00 0.397E+00 -.127E-04 -.101E-04 -.143E-05
-.356E+02 -.553E+02 0.888E+02 0.390E+02 0.613E+02 -.933E+02 -.334E+01 -.593E+01 0.456E+01 -.227E-04 -.523E-04 0.565E-05
-.579E+00 -.218E+02 -.833E+02 0.120E+01 0.223E+02 0.871E+02 -.861E+00 -.896E+00 -.480E+01 -.835E-05 0.685E-05 -.107E-04
0.363E+02 0.337E+02 -.184E+02 -.386E+02 -.385E+02 0.180E+02 0.208E+01 0.489E+01 0.762E+00 0.150E-04 0.192E-04 0.302E-05
0.525E+02 -.526E+02 -.523E+01 -.563E+02 0.565E+02 0.341E+01 0.359E+01 -.366E+01 0.193E+01 0.120E-04 -.988E-05 0.150E-04
0.126E+02 -.813E+02 0.141E+02 -.128E+02 0.860E+02 -.161E+02 0.258E+00 -.488E+01 0.205E+01 -.568E-05 0.110E-04 -.118E-05
0.475E+01 -.364E+02 -.724E+02 -.452E+01 0.370E+02 0.777E+02 -.200E+00 -.655E+00 -.528E+01 0.835E-06 -.492E-05 0.638E-04
0.624E+02 -.146E+02 0.484E+00 -.670E+02 0.123E+02 -.155E+01 0.479E+01 0.219E+01 0.103E+01 -.374E-04 -.254E-04 0.231E-05
-.280E+02 -.868E+02 0.899E+02 0.294E+02 0.929E+02 -.950E+02 -.138E+01 -.615E+01 0.528E+01 0.527E-05 0.194E-04 -.552E-04
-.342E+02 -.837E+02 -.774E+02 0.344E+02 0.887E+02 0.833E+02 -.107E+00 -.520E+01 -.619E+01 -.126E-04 0.420E-04 0.989E-04
-.452E+02 0.149E+02 0.529E+02 0.458E+02 -.151E+02 -.560E+02 -.606E+00 0.207E+00 0.303E+01 0.739E-05 -.115E-04 -.965E-06
-.714E+02 0.287E+02 -.185E+02 0.738E+02 -.298E+02 0.201E+02 -.238E+01 0.918E+00 -.171E+01 0.646E-05 -.954E-05 -.162E-04
0.354E+02 0.451E+02 0.474E-01 -.380E+02 -.464E+02 0.968E+00 0.260E+01 0.139E+01 -.100E+01 0.245E-04 -.174E-05 -.354E-05
0.501E+01 0.878E+00 0.529E+02 -.559E+01 0.109E+01 -.556E+02 0.518E+00 -.183E+01 0.255E+01 0.224E-04 -.185E-04 0.220E-04
0.343E+02 -.203E+01 -.289E+02 -.364E+02 0.384E+01 0.291E+02 0.227E+01 -.194E+01 -.312E+00 -.198E-05 -.128E-06 -.222E-04
0.170E+02 0.582E+02 -.247E+02 -.181E+02 -.611E+02 0.251E+02 0.114E+01 0.285E+01 -.381E+00 0.574E-05 -.114E-04 -.361E-04
-.274E+02 -.560E+02 -.564E+02 0.285E+02 0.624E+02 0.581E+02 -.113E+01 -.671E+01 -.173E+01 0.110E-04 0.148E-04 -.130E-04
-.771E+02 0.563E+02 -.455E+02 0.825E+02 -.601E+02 0.469E+02 -.564E+01 0.391E+01 -.153E+01 0.198E-04 -.789E-05 -.242E-04
-.699E+02 0.123E+02 0.660E+02 0.751E+02 -.108E+02 -.709E+02 -.510E+01 -.146E+01 0.488E+01 0.186E-04 0.278E-04 0.301E-05
-.342E+02 0.853E+02 -.303E+02 0.360E+02 -.909E+02 0.344E+02 -.185E+01 0.564E+01 -.407E+01 0.119E-05 0.111E-04 0.240E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.518E+02 -.331E+02 -.142E-13 0.327E-12 -.249E-12 -.326E+02 0.518E+02 0.331E+02 -.154E-03 -.105E-02 -.145E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53714 10.52460 4.95094 0.062222 -0.017481 0.053502
8.11615 7.90896 4.25866 -0.004576 0.014484 -0.000605
4.20808 9.09967 3.47884 -0.044614 -0.002355 -0.014765
19.60833 12.84059 7.23060 0.012181 0.461190 -0.053620
16.86018 11.60884 7.76558 0.021330 0.118575 0.658826
17.77694 15.51144 7.19334 0.131608 -0.051268 0.028029
8.14619 9.77797 4.33159 -0.240815 -0.113762 -0.091572
5.14304 10.69564 3.75167 -0.068853 0.099128 -0.010914
10.82317 10.76376 5.45292 -0.268366 -0.166638 0.181732
13.31018 9.42117 5.14494 -0.293661 -0.784136 -0.008914
11.30467 8.40089 7.32715 -0.160626 -0.058290 0.245175
18.35333 11.56104 6.67700 0.183963 -0.271736 0.124339
19.28566 14.55831 6.52909 -0.019268 0.253484 -0.067846
19.03748 8.44879 6.45142 0.028330 -0.143335 0.257723
17.01879 6.44583 5.38709 0.432046 0.054645 0.511770
16.89589 7.33467 8.32844 -0.175716 0.308199 0.005515
8.52455 10.36458 2.82972 -0.006749 0.038652 0.104988
9.26993 10.27427 5.43191 -0.424262 -0.070070 0.040968
5.87862 11.25222 2.35267 0.008022 -0.057055 0.067268
4.06930 11.89528 4.19503 0.096662 -0.022017 -0.104911
17.82293 11.75650 5.12787 0.037099 0.021268 -0.301131
18.92681 10.03382 6.87937 0.146383 -0.207481 -0.146891
19.13285 14.31309 4.87698 0.103081 0.001507 -0.007310
20.64479 15.52099 6.72554 -0.214322 0.119928 0.223665
11.79912 9.42428 5.99356 -0.146854 -0.110725 -0.001421
10.46317 9.17183 8.63305 -0.137255 0.207849 -0.117340
13.50004 11.10007 4.84250 -0.127940 1.101622 0.925641
17.62852 7.45242 6.73367 -0.105208 -0.134659 -0.432604
17.94944 7.71676 9.62791 0.394928 0.140824 0.265796
18.06530 5.18533 4.81935 -0.103636 0.120555 0.013365
6.21131 9.96054 5.84125 -0.042512 -0.001835 -0.010028
6.80352 11.53631 5.30579 -0.039306 0.003316 -0.014302
7.78819 10.84302 2.39411 0.003790 -0.024339 0.010656
7.95486 7.44435 5.24362 0.005412 0.035114 -0.019472
9.06648 7.52433 3.85566 -0.015752 0.024745 0.018046
7.31401 7.57276 3.58069 0.037759 -0.004661 0.036636
3.41141 9.23117 2.73350 -0.059255 -0.015834 -0.053002
3.73845 8.76298 4.41553 -0.027044 -0.023038 0.032125
4.86036 8.28568 3.13111 0.046258 0.025144 -0.010672
5.31552 11.68880 1.69723 -0.059081 0.054340 -0.079054
3.22967 11.61197 4.58140 -0.133316 -0.011455 0.051871
11.29542 11.16710 4.11536 -0.334640 0.062390 -0.180563
10.90309 11.92523 6.40611 0.056822 -0.074012 -0.067194
14.31142 8.80112 6.03566 0.367600 -0.145780 0.187261
13.39239 8.62052 3.82891 -0.180264 0.465557 0.506737
10.35405 7.36482 6.82755 0.008605 -0.003720 -0.009869
12.50949 7.75671 7.93522 0.026260 0.083363 -0.174071
9.51334 9.51329 8.48227 0.021283 -0.132752 -0.081977
10.91973 9.79857 9.29417 0.192888 -0.109435 -0.082747
14.47434 11.31152 4.70568 0.692387 0.792764 -0.183613
13.04872 11.76546 5.55369 1.227814 -1.073362 -1.151639
19.37846 12.88418 8.30876 0.239028 0.110044 0.141604
20.70739 12.65649 7.13119 -0.650002 -0.151810 -0.134937
18.23767 12.46629 4.60177 0.034296 0.080400 0.080244
17.06662 11.80891 8.85896 -0.234852 -0.327567 -0.910977
16.43168 10.60257 7.61223 -0.248476 0.159708 0.366665
16.14751 12.34615 7.38762 -0.242681 0.157333 0.103028
17.73869 16.52831 6.75897 0.116378 -0.150129 -0.021234
17.83419 15.64207 8.28729 0.022923 -0.043937 -0.011316
16.79834 15.04856 6.97858 0.203126 -0.125991 -0.033164
19.29618 15.05802 4.27293 -0.022480 -0.063266 0.163130
20.62946 16.13915 7.48114 0.030397 -0.165726 -0.262485
19.32292 8.32838 4.99455 0.057455 -0.004761 -0.096040
20.19571 7.98423 7.27025 -0.000145 -0.131774 -0.088555
15.77671 5.79096 5.89110 0.012224 0.075147 0.010199
16.78637 7.29843 4.20397 -0.068886 0.133750 -0.152659
15.76802 8.32123 8.47352 0.120667 -0.132297 -0.073170
16.36932 5.95084 8.49339 0.053113 -0.060322 -0.026979
18.12348 8.69736 9.86843 -0.087712 -0.308303 -0.083176
18.77680 7.15230 9.83741 -0.212636 0.126911 -0.079828
18.79322 5.39574 4.14162 0.008085 0.033670 -0.013835
18.33521 4.39607 5.40055 -0.040666 0.011512 0.049898
-----------------------------------------------------------------------------------
total drift: -0.011218 -0.003614 0.011682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4925837173 eV
energy without entropy= -382.5429253582 energy(sigma->0) = -382.50936426
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.185
2 0.671 1.502 0.017 2.191
3 0.672 1.507 0.017 2.196
4 0.670 1.480 0.013 2.163
5 0.671 1.503 0.017 2.191
6 0.670 1.490 0.017 2.177
7 0.668 0.963 0.334 1.966
8 0.673 0.963 0.320 1.956
9 0.683 0.982 0.282 1.947
10 0.684 0.989 0.242 1.915
11 0.677 0.975 0.233 1.885
12 0.669 0.972 0.345 1.985
13 0.670 0.938 0.305 1.913
14 0.672 0.959 0.272 1.903
15 0.678 0.969 0.226 1.873
16 0.679 0.979 0.238 1.896
17 1.244 2.948 0.010 4.202
18 1.239 2.979 0.006 4.223
19 1.242 2.953 0.010 4.205
20 1.246 2.944 0.011 4.200
21 1.242 2.955 0.010 4.208
22 1.235 2.978 0.005 4.218
23 1.241 2.950 0.010 4.200
24 1.246 2.934 0.010 4.191
25 0.972 2.207 0.006 3.185
26 0.965 2.226 0.014 3.205
27 0.974 2.211 0.015 3.200
28 0.974 2.178 0.006 3.158
29 0.961 2.235 0.014 3.210
30 0.963 2.233 0.014 3.209
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 0.154
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.153 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.146 0.001 0.000 0.146
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.164 0.004 0.000 0.169
51 0.148 0.003 0.000 0.151
52 0.160 0.002 0.000 0.162
53 0.155 0.002 0.000 0.157
54 0.150 0.006 0.000 0.156
55 0.156 0.002 0.000 0.158
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.166
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.159 0.004 0.000 0.163
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.71 3.04 91.84
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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): 683.084
User time (sec): 607.255
System time (sec): 75.829
Elapsed time (sec): 685.539
Maximum memory used (kb): 1304828.
Average memory used (kb): N/A
Minor page faults: 374375
Major page faults: 0
Voluntary context switches: 12810