iterations/neb0_image01_iter2_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:07:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.405 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.511 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.74 15 1.75 16 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.634- 71 1.02 72 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349265490 0.559901140 0.421621590
0.361862800 0.450932790 0.568072260
0.453578010 0.544417980 0.411160840
0.592696530 0.322757770 0.310243750
0.528664150 0.365026550 0.463858660
0.515843220 0.223067160 0.268694770
0.330227090 0.526897030 0.532677420
0.404505350 0.602017650 0.417436410
0.224977090 0.510522800 0.555351270
0.169291450 0.427448380 0.678627570
0.220932670 0.361791680 0.522847750
0.587919720 0.356325700 0.427224280
0.576745080 0.233671170 0.292334020
0.654297420 0.476210930 0.460902980
0.645056310 0.584842140 0.598283540
0.614915250 0.610946710 0.408508670
0.333468090 0.587170740 0.607943560
0.277308590 0.504910330 0.524741980
0.406104790 0.646439370 0.512532330
0.404827320 0.652907300 0.329650040
0.616546150 0.307253900 0.495251030
0.610568170 0.431363940 0.432249920
0.592027440 0.195040090 0.386606290
0.606463480 0.196675070 0.212446090
0.205327950 0.431803070 0.586783560
0.222151130 0.374157970 0.409231490
0.121784980 0.475783210 0.671447450
0.638802200 0.557292090 0.487970110
0.625908640 0.591902440 0.298912990
0.698072120 0.604653040 0.634436860
0.348816870 0.519468150 0.371588190
0.324332730 0.597073110 0.399623010
0.357254800 0.619303140 0.594887220
0.358541810 0.409934820 0.519574040
0.349188000 0.432876030 0.632575960
0.397574680 0.461910110 0.576365520
0.485358030 0.572066470 0.410386130
0.452151650 0.513827740 0.350189390
0.454542140 0.510255890 0.468592180
0.431361790 0.675744410 0.522819690
0.433169320 0.661715830 0.300878670
0.219189250 0.556168110 0.633365320
0.199452910 0.537066850 0.477653940
0.156399850 0.355752020 0.686761300
0.192327220 0.451786640 0.760529130
0.266858270 0.340102440 0.547757430
0.187798400 0.308373370 0.543122580
0.248584170 0.398159110 0.381292160
0.193675880 0.384823100 0.375224960
0.121587050 0.523368900 0.695228620
0.099111500 0.469847860 0.621683210
0.573280880 0.354526010 0.264300900
0.628023780 0.327903580 0.290653840
0.614995120 0.260113940 0.477767660
0.509548290 0.398002920 0.419301400
0.527449430 0.386506430 0.531375520
0.511877130 0.316117730 0.466240680
0.506506520 0.169963790 0.264038020
0.506612800 0.247249680 0.205318520
0.495420850 0.245995930 0.321421630
0.594683880 0.146693510 0.384359380
0.593254260 0.192663790 0.153725340
0.676303460 0.447396800 0.541545320
0.686030120 0.475782580 0.384256840
0.617778200 0.647099140 0.605083690
0.628923680 0.531926390 0.660310710
0.565182120 0.610032230 0.416673750
0.631846760 0.679722260 0.427196800
0.609651750 0.553156260 0.269398320
0.657589760 0.595213090 0.275104270
0.719439770 0.567499710 0.652491990
0.715018390 0.643806320 0.607373630
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)
0.34926549 0.55990114 0.42162159
0.36186280 0.45093279 0.56807226
0.45357801 0.54441798 0.41116084
0.59269653 0.32275777 0.31024375
0.52866415 0.36502655 0.46385866
0.51584322 0.22306716 0.26869477
0.33022709 0.52689703 0.53267742
0.40450535 0.60201765 0.41743641
0.22497709 0.51052280 0.55535127
0.16929145 0.42744838 0.67862757
0.22093267 0.36179168 0.52284775
0.58791972 0.35632570 0.42722428
0.57674508 0.23367117 0.29233402
0.65429742 0.47621093 0.46090298
0.64505631 0.58484214 0.59828354
0.61491525 0.61094671 0.40850867
0.33346809 0.58717074 0.60794356
0.27730859 0.50491033 0.52474198
0.40610479 0.64643937 0.51253233
0.40482732 0.65290730 0.32965004
0.61654615 0.30725390 0.49525103
0.61056817 0.43136394 0.43224992
0.59202744 0.19504009 0.38660629
0.60646348 0.19667507 0.21244609
0.20532795 0.43180307 0.58678356
0.22215113 0.37415797 0.40923149
0.12178498 0.47578321 0.67144745
0.63880220 0.55729209 0.48797011
0.62590864 0.59190244 0.29891299
0.69807212 0.60465304 0.63443686
0.34881687 0.51946815 0.37158819
0.32433273 0.59707311 0.39962301
0.35725480 0.61930314 0.59488722
0.35854181 0.40993482 0.51957404
0.34918800 0.43287603 0.63257596
0.39757468 0.46191011 0.57636552
0.48535803 0.57206647 0.41038613
0.45215165 0.51382774 0.35018939
0.45454214 0.51025589 0.46859218
0.43136179 0.67574441 0.52281969
0.43316932 0.66171583 0.30087867
0.21918925 0.55616811 0.63336532
0.19945291 0.53706685 0.47765394
0.15639985 0.35575202 0.68676130
0.19232722 0.45178664 0.76052913
0.26685827 0.34010244 0.54775743
0.18779840 0.30837337 0.54312258
0.24858417 0.39815911 0.38129216
0.19367588 0.38482310 0.37522496
0.12158705 0.52336890 0.69522862
0.09911150 0.46984786 0.62168321
0.57328088 0.35452601 0.26430090
0.62802378 0.32790358 0.29065384
0.61499512 0.26011394 0.47776766
0.50954829 0.39800292 0.41930140
0.52744943 0.38650643 0.53137552
0.51187713 0.31611773 0.46624068
0.50650652 0.16996379 0.26403802
0.50661280 0.24724968 0.20531852
0.49542085 0.24599593 0.32142163
0.59468388 0.14669351 0.38435938
0.59325426 0.19266379 0.15372534
0.67630346 0.44739680 0.54154532
0.68603012 0.47578258 0.38425684
0.61777820 0.64709914 0.60508369
0.62892368 0.53192639 0.66031071
0.56518212 0.61003223 0.41667375
0.63184676 0.67972226 0.42719680
0.60965175 0.55315626 0.26939832
0.65758976 0.59521309 0.27510427
0.71943977 0.56749971 0.65249199
0.71501839 0.64380632 0.60737363
position of ions in cartesian coordinates (Angst):
10.47796470 11.19802280 6.32432385
10.85588400 9.01865580 8.52108390
13.60734030 10.88835960 6.16741260
17.78089590 6.45515540 4.65365625
15.85992450 7.30053100 6.95787990
15.47529660 4.46134320 4.03042155
9.90681270 10.53794060 7.99016130
12.13516050 12.04035300 6.26154615
6.74931270 10.21045600 8.33026905
5.07874350 8.54896760 10.17941355
6.62798010 7.23583360 7.84271625
17.63759160 7.12651400 6.40836420
17.30235240 4.67342340 4.38501030
19.62892260 9.52421860 6.91354470
19.35168930 11.69684280 8.97425310
18.44745750 12.21893420 6.12763005
10.00404270 11.74341480 9.11915340
8.31925770 10.09820660 7.87112970
12.18314370 12.92878740 7.68798495
12.14481960 13.05814600 4.94475060
18.49638450 6.14507800 7.42876545
18.31704510 8.62727880 6.48374880
17.76082320 3.90080180 5.79909435
18.19390440 3.93350140 3.18669135
6.15983850 8.63606140 8.80175340
6.66453390 7.48315940 6.13847235
3.65354940 9.51566420 10.07171175
19.16406600 11.14584180 7.31955165
18.77725920 11.83804880 4.48369485
20.94216360 12.09306080 9.51655290
10.46450610 10.38936300 5.57382285
9.72998190 11.94146220 5.99434515
10.71764400 12.38606280 8.92330830
10.75625430 8.19869640 7.79361060
10.47564000 8.65752060 9.48863940
11.92724040 9.23820220 8.64548280
14.56074090 11.44132940 6.15579195
13.56454950 10.27655480 5.25284085
13.63626420 10.20511780 7.02888270
12.94085370 13.51488820 7.84229535
12.99507960 13.23431660 4.51318005
6.57567750 11.12336220 9.50047980
5.98358730 10.74133700 7.16480910
4.69199550 7.11504040 10.30141950
5.76981660 9.03573280 11.40793695
8.00574810 6.80204880 8.21636145
5.63395200 6.16746740 8.14683870
7.45752510 7.96318220 5.71938240
5.81027640 7.69646200 5.62837440
3.64761150 10.46737800 10.42842930
2.97334500 9.39695720 9.32524815
17.19842640 7.09052020 3.96451350
18.84071340 6.55807160 4.35980760
18.44985360 5.20227880 7.16651490
15.28644870 7.96005840 6.28952100
15.82348290 7.73012860 7.97063280
15.35631390 6.32235460 6.99361020
15.19519560 3.39927580 3.96057030
15.19838400 4.94499360 3.07977780
14.86262550 4.91991860 4.82132445
17.84051640 2.93387020 5.76539070
17.79762780 3.85327580 2.30588010
20.28910380 8.94793600 8.12317980
20.58090360 9.51565160 5.76385260
18.53334600 12.94198280 9.07625535
18.86771040 10.63852780 9.90466065
16.95546360 12.20064460 6.25010625
18.95540280 13.59444520 6.40795200
18.28955250 11.06312520 4.04097480
19.72769280 11.90426180 4.12656405
21.58319310 11.34999420 9.78737985
21.45055170 12.87612640 9.11060445
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2381
Maximum index for augmentation-charges 4254 (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 : 306
total energy-change (2. order) : 0.1616684E+04 (-0.4227478E+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 = 14260.60142931
-Hartree energ DENC = -19779.28122385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60063988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02038798
eigenvalues EBANDS = -934.06651535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.68389420 eV
energy without entropy = 1616.70428218 energy(sigma->0) = 1616.69069019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320475E+04 (-0.1243307E+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 = 14260.60142931
-Hartree energ DENC = -19779.28122385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60063988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05097573
eigenvalues EBANDS = -2254.61302109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.20875216 eV
energy without entropy = 296.15777644 energy(sigma->0) = 296.19176025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542445E+03 (-0.6506839E+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 = 14260.60142931
-Hartree energ DENC = -19779.28122385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60063988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01694800
eigenvalues EBANDS = -2908.82352799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.03578246 eV
energy without entropy = -358.05273046 energy(sigma->0) = -358.04143179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7547501E+02 (-0.7517189E+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 = 14260.60142931
-Hartree energ DENC = -19779.28122385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60063988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027291
eigenvalues EBANDS = -2984.31185912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51078868 eV
energy without entropy = -433.54106159 energy(sigma->0) = -433.52087965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711614E+01 (-0.1708743E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2939329 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42627E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -19779.28122385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60063988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045967
eigenvalues EBANDS = -2986.02365994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22240274 eV
energy without entropy = -435.25286241 energy(sigma->0) = -435.23255596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607582E+02 (-0.1504524E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3956678 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20206.18302463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94941436
PAW double counting = 10125.80102899 -9980.31779695
entropy T*S EENTRO = 0.03891179
eigenvalues EBANDS = -2533.27824778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14657931 eV
energy without entropy = -389.18549111 energy(sigma->0) = -389.15954991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526961E+01 (-0.1240342E+01)
number of electron 183.9999964 magnetization
augmentation part 6.1017984 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20346.09336429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16776992
PAW double counting = 15028.62289647 -14883.85783071
entropy T*S EENTRO = 0.03927971
eigenvalues EBANDS = -2397.34150421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61961821 eV
energy without entropy = -385.65889792 energy(sigma->0) = -385.63271145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448664E+01 (-0.2312424E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1972872 magnetization
Broyden mixing:
rms(total) = 0.42630E+00 rms(broyden)= 0.42624E+00
rms(prec ) = 0.44532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2724 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20417.69273708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19321879
PAW double counting = 17258.10595993 -17113.55184984
entropy T*S EENTRO = 0.01940004
eigenvalues EBANDS = -2328.08808054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17095380 eV
energy without entropy = -384.19035383 energy(sigma->0) = -384.17742048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5852733E+00 (-0.7244141E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1673281 magnetization
Broyden mixing:
rms(total) = 0.10848E+00 rms(broyden)= 0.10831E+00
rms(prec ) = 0.12721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.3122 1.0117 1.0117 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20498.06767038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39459736
PAW double counting = 18924.14837732 -18779.89426070
entropy T*S EENTRO = 0.03950976
eigenvalues EBANDS = -2251.04936874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58568048 eV
energy without entropy = -383.62519024 energy(sigma->0) = -383.59885040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5231846E-01 (-0.1571089E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1558379 magnetization
Broyden mixing:
rms(total) = 0.82544E-01 rms(broyden)= 0.82361E-01
rms(prec ) = 0.99682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.2332 1.4546 1.0439 1.0439 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20515.61050743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91819785
PAW double counting = 19007.28751518 -18863.00271061
entropy T*S EENTRO = 0.03822400
eigenvalues EBANDS = -2234.00721591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53336202 eV
energy without entropy = -383.57158601 energy(sigma->0) = -383.54610335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2201571E-01 (-0.1159271E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1547332 magnetization
Broyden mixing:
rms(total) = 0.62470E-01 rms(broyden)= 0.62293E-01
rms(prec ) = 0.77334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.1600 2.1600 1.1532 1.1532 0.9766 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20528.88217641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16162037
PAW double counting = 18986.16395859 -18841.81405798
entropy T*S EENTRO = 0.04079077
eigenvalues EBANDS = -2221.02461655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51134631 eV
energy without entropy = -383.55213708 energy(sigma->0) = -383.52494323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2573947E-01 (-0.3854165E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1546901 magnetization
Broyden mixing:
rms(total) = 0.41712E-01 rms(broyden)= 0.41532E-01
rms(prec ) = 0.53846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.5023 2.5023 1.0929 1.0929 0.9196 0.9196 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20549.27807964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55711346
PAW double counting = 18985.68557411 -18841.26574322
entropy T*S EENTRO = 0.03753201
eigenvalues EBANDS = -2201.06513846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48560684 eV
energy without entropy = -383.52313885 energy(sigma->0) = -383.49811751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3958448E-02 (-0.3244671E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1523740 magnetization
Broyden mixing:
rms(total) = 0.31440E-01 rms(broyden)= 0.31245E-01
rms(prec ) = 0.40746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.5798 2.5798 1.0827 1.0827 1.0064 1.0064 0.4784 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20562.39122218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79467778
PAW double counting = 18971.50988916 -18827.06311194
entropy T*S EENTRO = 0.03999355
eigenvalues EBANDS = -2188.21500967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48164839 eV
energy without entropy = -383.52164194 energy(sigma->0) = -383.49497957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1910617E-02 (-0.1881199E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1492071 magnetization
Broyden mixing:
rms(total) = 0.21666E-01 rms(broyden)= 0.21594E-01
rms(prec ) = 0.29685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
3.0790 2.5813 1.1925 1.1925 1.0538 1.0538 0.7997 0.4139 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20568.27833487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88297256
PAW double counting = 18963.02652159 -18818.57440655
entropy T*S EENTRO = 0.03930938
eigenvalues EBANDS = -2182.42275602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48355901 eV
energy without entropy = -383.52286839 energy(sigma->0) = -383.49666213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8206511E-02 (-0.7345037E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1483667 magnetization
Broyden mixing:
rms(total) = 0.23799E-01 rms(broyden)= 0.23690E-01
rms(prec ) = 0.29018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
3.6566 2.4877 1.4304 1.4304 1.0532 1.0532 1.0568 0.7118 0.3977 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20578.59607300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99956523
PAW double counting = 18938.70606658 -18794.23631690
entropy T*S EENTRO = 0.03762164
eigenvalues EBANDS = -2172.24576397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49176552 eV
energy without entropy = -383.52938716 energy(sigma->0) = -383.50430606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1252685E-01 (-0.4881310E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1485021 magnetization
Broyden mixing:
rms(total) = 0.16577E-01 rms(broyden)= 0.16438E-01
rms(prec ) = 0.19963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
4.2453 2.3403 2.3403 1.1215 1.1215 1.1745 1.1745 0.9519 0.6424 0.3968
0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20586.95122146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07630881
PAW double counting = 18926.56793372 -18782.09393367
entropy T*S EENTRO = 0.03969458
eigenvalues EBANDS = -2163.98620925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50429237 eV
energy without entropy = -383.54398695 energy(sigma->0) = -383.51752390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1295868E-01 (-0.3025139E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1480509 magnetization
Broyden mixing:
rms(total) = 0.12807E-01 rms(broyden)= 0.12707E-01
rms(prec ) = 0.15054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
4.8921 2.4553 2.4553 1.1851 1.1851 1.0759 1.0759 1.0074 0.8754 0.6157
0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20592.46385141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10313663
PAW double counting = 18922.61754575 -18778.14376777
entropy T*S EENTRO = 0.03780362
eigenvalues EBANDS = -2158.51125277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51725105 eV
energy without entropy = -383.55505467 energy(sigma->0) = -383.52985226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6238613E-02 (-0.8301194E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1484766 magnetization
Broyden mixing:
rms(total) = 0.39043E-02 rms(broyden)= 0.38589E-02
rms(prec ) = 0.53945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
5.6508 2.5538 2.5538 1.2770 1.2770 1.1442 1.0651 1.0651 0.9249 0.9249
0.6133 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20594.75709844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10887319
PAW double counting = 18922.34793773 -18777.87266521
entropy T*S EENTRO = 0.03849964
eigenvalues EBANDS = -2156.23217147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52348966 eV
energy without entropy = -383.56198930 energy(sigma->0) = -383.53632287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7795012E-02 (-0.4839315E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1482879 magnetization
Broyden mixing:
rms(total) = 0.25423E-02 rms(broyden)= 0.25403E-02
rms(prec ) = 0.35542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
6.5799 3.0977 2.3423 2.0631 1.2401 1.2401 1.1040 1.1040 0.9021 0.8529
0.8529 0.6221 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20596.48398592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10551057
PAW double counting = 18925.92977195 -18781.45357875
entropy T*S EENTRO = 0.03849242
eigenvalues EBANDS = -2154.51062985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53128467 eV
energy without entropy = -383.56977709 energy(sigma->0) = -383.54411548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6812329E-02 (-0.4191005E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1481332 magnetization
Broyden mixing:
rms(total) = 0.38867E-02 rms(broyden)= 0.38730E-02
rms(prec ) = 0.44978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
7.1096 3.4891 2.2746 2.2746 1.1026 1.1026 1.2236 1.2236 1.0135 1.0135
0.9359 0.9359 0.6125 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.37273190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09510892
PAW double counting = 18930.94439417 -18786.46734728
entropy T*S EENTRO = 0.03877621
eigenvalues EBANDS = -2153.61943203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53809700 eV
energy without entropy = -383.57687322 energy(sigma->0) = -383.55102241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3220207E-02 (-0.1951175E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1480352 magnetization
Broyden mixing:
rms(total) = 0.16703E-02 rms(broyden)= 0.16438E-02
rms(prec ) = 0.19911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
7.5493 3.9726 2.3622 2.3622 1.4261 1.4261 1.0207 1.0207 1.1333 1.0405
1.0405 0.9691 0.8713 0.6116 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.66636554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08972713
PAW double counting = 18932.21126518 -18787.73392466
entropy T*S EENTRO = 0.03843445
eigenvalues EBANDS = -2153.32358868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54131721 eV
energy without entropy = -383.57975166 energy(sigma->0) = -383.55412869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1941769E-02 (-0.1234819E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1480831 magnetization
Broyden mixing:
rms(total) = 0.10560E-02 rms(broyden)= 0.10543E-02
rms(prec ) = 0.11964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
7.7554 4.2159 2.4851 2.4851 1.7715 1.0625 1.0625 1.2298 1.2298 1.0998
1.0998 0.8889 0.8699 0.8699 0.6122 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.76075367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08580705
PAW double counting = 18932.32760260 -18787.85000186
entropy T*S EENTRO = 0.03851786
eigenvalues EBANDS = -2153.22756586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54325898 eV
energy without entropy = -383.58177684 energy(sigma->0) = -383.55609827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6502602E-03 (-0.2471490E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1480870 magnetization
Broyden mixing:
rms(total) = 0.90934E-03 rms(broyden)= 0.90840E-03
rms(prec ) = 0.10436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
8.2572 4.7811 2.6518 2.6518 1.8136 1.2007 1.2007 1.0908 1.0908 1.2085
1.2085 0.9347 0.9347 0.9558 0.8531 0.6113 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.79619024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08509495
PAW double counting = 18931.79643122 -18787.31879634
entropy T*S EENTRO = 0.03847777
eigenvalues EBANDS = -2153.19206151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54390924 eV
energy without entropy = -383.58238701 energy(sigma->0) = -383.55673516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4367174E-03 (-0.2738049E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1480013 magnetization
Broyden mixing:
rms(total) = 0.48913E-03 rms(broyden)= 0.48793E-03
rms(prec ) = 0.56037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
8.3896 5.0446 2.6830 2.6830 1.8649 1.1676 1.1676 1.4086 1.3261 1.1053
1.1053 0.3961 0.3961 0.9556 0.9556 0.6116 0.9938 0.8830 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.83124109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08501105
PAW double counting = 18931.67066419 -18787.19326168
entropy T*S EENTRO = 0.03851570
eigenvalues EBANDS = -2153.15716904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54434596 eV
energy without entropy = -383.58286166 energy(sigma->0) = -383.55718452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1512103E-03 (-0.3893069E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1479842 magnetization
Broyden mixing:
rms(total) = 0.33102E-03 rms(broyden)= 0.33059E-03
rms(prec ) = 0.39134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
8.6055 5.3070 3.0096 2.5320 1.8687 1.8687 1.1807 1.1807 1.1788 1.1788
1.0790 1.0790 0.9423 0.9423 0.3961 0.3961 0.9898 0.8176 0.8176 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.84369155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08509792
PAW double counting = 18931.31584291 -18786.83856727
entropy T*S EENTRO = 0.03851722
eigenvalues EBANDS = -2153.14483130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54449717 eV
energy without entropy = -383.58301439 energy(sigma->0) = -383.55733624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1052623E-03 (-0.3763203E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1480058 magnetization
Broyden mixing:
rms(total) = 0.27846E-03 rms(broyden)= 0.27668E-03
rms(prec ) = 0.32125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
8.5798 5.4021 3.0493 2.5075 2.0078 2.0078 1.1284 1.1284 1.1972 1.1972
1.0230 1.0230 1.0516 1.0516 0.3961 0.3961 1.0265 0.8705 0.8705 0.6114
0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.84971829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08497499
PAW double counting = 18931.05521817 -18786.57792329
entropy T*S EENTRO = 0.03854064
eigenvalues EBANDS = -2153.13882955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54460243 eV
energy without entropy = -383.58314307 energy(sigma->0) = -383.55744931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5097637E-04 (-0.9950412E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1480084 magnetization
Broyden mixing:
rms(total) = 0.16335E-03 rms(broyden)= 0.16331E-03
rms(prec ) = 0.19711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
8.7367 5.8356 3.5333 2.5258 2.5258 1.7487 1.7487 1.2210 1.2210 0.3961
0.3961 1.1830 1.1830 1.0292 1.0292 1.0536 1.0536 0.6115 0.9030 0.9030
0.9368 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.85060796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08499347
PAW double counting = 18931.06307215 -18786.58579283
entropy T*S EENTRO = 0.03853224
eigenvalues EBANDS = -2153.13798539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54465341 eV
energy without entropy = -383.58318565 energy(sigma->0) = -383.55749749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6681735E-04 (-0.2945638E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1480145 magnetization
Broyden mixing:
rms(total) = 0.18273E-03 rms(broyden)= 0.18202E-03
rms(prec ) = 0.19739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
8.8289 5.8836 3.7447 2.5803 2.5803 1.7384 1.7384 1.1205 1.1205 1.1025
1.1025 1.1941 1.1941 0.3961 0.3961 1.0551 1.0551 0.9102 0.9102 0.6115
0.9884 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.85175705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08493871
PAW double counting = 18931.01827974 -18786.54101748
entropy T*S EENTRO = 0.03851820
eigenvalues EBANDS = -2153.13681725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54472022 eV
energy without entropy = -383.58323842 energy(sigma->0) = -383.55755962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9501586E-05 (-0.6087477E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1480145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.60142931
-Hartree energ DENC = -20597.85351652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08496354
PAW double counting = 18930.99145824 -18786.51417372
entropy T*S EENTRO = 0.03852522
eigenvalues EBANDS = -2153.13512139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54472973 eV
energy without entropy = -383.58325495 energy(sigma->0) = -383.55757147
--------------------------------------------------------------------------------------------------------
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 -57.6046 2 -57.5229 3 -57.9257 4 -57.7079 5 -57.6359
6 -58.0402 7 -93.1684 8 -93.4811 9 -93.2660 10 -92.9773
11 -92.9314 12 -93.2493 13 -93.6072 14 -93.2913 15 -93.0236
16 -93.1677 17 -79.4765 18 -79.9003 19 -80.4165 20 -80.1722
21 -79.5664 22 -79.9293 23 -80.5231 24 -80.2979 25 -72.1364
26 -72.3209 27 -72.4631 28 -72.1511 29 -72.6762 30 -72.3637
31 -41.7073 32 -41.6271 33 -43.5339 34 -41.3336 35 -41.2800
36 -41.3677 37 -41.7206 38 -41.7358 39 -41.6903 40 -44.7698
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46 -39.8896 47 -39.9658 48 -43.0348 49 -43.0504 50 -43.1615
51 -43.1777 52 -41.8346 53 -41.7372 54 -43.6408 55 -41.4641
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61 -44.8337 62 -44.7336 63 -40.0547 64 -40.0218 65 -40.0909
66 -40.0688 67 -40.1000 68 -40.1485 69 -43.3728 70 -43.3515
71 -43.0826 72 -43.0965
E-fermi : -5.3120 XC(G=0): -1.0469 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0823 2.00000
2 -24.9288 2.00000
3 -24.5167 2.00000
4 -24.4242 2.00000
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6 -24.1997 2.00000
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89 -5.8508 2.00093
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91 -5.4943 2.02676
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124 0.9207 0.00000
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126 1.0109 0.00000
127 1.0567 0.00000
128 1.0629 0.00000
129 1.0915 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
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0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.193 -0.116 0.002 -0.030 -0.018
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0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
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-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2995.70108 5398.22328 5866.66457 961.83546 1028.54389 -827.12503
Hartree 5087.13545 7419.36529 8091.34512 728.41200 866.24665 -787.28877
E(xc) -724.00160 -723.55413 -724.02366 0.72528 0.39992 0.01212
Local -10063.78005-14779.70954-15962.59613 -1647.69211 -1881.91359 1626.96238
n-local -63.57851 -63.55465 -66.30323 0.21026 0.58178 1.05692
augment 10.07687 9.30705 11.92397 -2.13584 -0.59512 -0.49606
Kinetic 2734.12383 2715.94859 2758.84353 -41.27638 -12.98473 -13.09711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5601847 -11.2113620 -11.3830716 0.0786639 0.2788029 0.0244472
in kB -2.0579406 -1.9958433 -2.0264110 0.0140037 0.0496324 0.0043521
external PRESSURE = -2.0267317 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47796 11.19802 6.32432 0.012155 0.005265 -0.001413
10.85588 9.01866 8.52108 0.009123 -0.002120 0.002796
13.60734 10.88836 6.16741 0.010631 0.003786 -0.000421
17.78090 6.45516 4.65366 0.005456 0.005754 0.004299
15.85992 7.30053 6.95788 0.008576 0.003844 0.006213
15.47530 4.46134 4.03042 0.001679 0.005453 0.002252
9.90681 10.53794 7.99016 -0.041515 -0.023903 -0.003696
12.13516 12.04035 6.26155 -0.039356 -0.003162 -0.003015
6.74931 10.21046 8.33027 -0.034222 -0.027886 0.011620
5.07874 8.54897 10.17941 -0.000303 0.016169 -0.009317
6.62798 7.23583 7.84272 -0.005167 0.007694 -0.014198
17.63759 7.12651 6.40836 -0.009231 -0.023725 -0.005836
17.30235 4.67342 4.38501 -0.009939 0.002263 -0.000789
19.62892 9.52422 6.91354 0.008750 -0.011034 0.029291
19.35169 11.69684 8.97425 0.192807 0.072118 0.090230
18.44746 12.21893 6.12763 -0.068562 0.002052 0.246655
10.00404 11.74341 9.11915 0.009289 0.004015 0.000659
8.31926 10.09821 7.87113 0.027816 0.012479 -0.006243
12.18314 12.92879 7.68798 0.015130 -0.008508 -0.005078
12.14482 13.05815 4.94475 0.002266 0.020134 0.001874
18.49638 6.14508 7.42877 0.000236 0.000213 0.001379
18.31705 8.62728 6.48375 0.007345 0.021560 -0.005823
17.76082 3.90080 5.79909 0.006563 0.001384 -0.000869
18.19390 3.93350 3.18669 0.002660 -0.000644 0.005222
6.15984 8.63606 8.80175 0.005775 0.000919 -0.000774
6.66453 7.48316 6.13847 0.001222 0.010762 -0.000152
3.65355 9.51566 10.07171 -0.001558 0.007472 0.010182
19.16407 11.14584 7.31955 -0.048350 -0.008058 -0.147069
18.77726 11.83805 4.48369 0.052276 -0.042213 -0.055403
20.94216 12.09306 9.51655 -0.075414 -0.021223 0.003067
10.46451 10.38936 5.57382 0.000333 -0.001352 0.001105
9.72998 11.94146 5.99435 -0.000318 -0.006870 0.001711
10.71764 12.38606 8.92331 -0.002992 0.000200 0.001770
10.75625 8.19870 7.79361 -0.001935 -0.001189 0.001283
10.47564 8.65752 9.48864 0.000817 -0.001136 0.000238
11.92724 9.23820 8.64548 0.000355 -0.001674 0.000633
14.56074 11.44133 6.15579 0.002468 -0.001860 0.000179
13.56455 10.27655 5.25284 0.003130 -0.000116 0.001872
13.63626 10.20512 7.02888 0.000929 -0.006556 0.005305
12.94085 13.51489 7.84230 -0.008131 0.001817 0.001531
12.99508 13.23432 4.51318 -0.001160 -0.000575 -0.003948
6.57568 11.12336 9.50048 0.004413 0.003116 -0.002646
5.98359 10.74134 7.16481 0.003750 0.004606 -0.004917
4.69200 7.11504 10.30142 0.003421 -0.004279 0.003297
5.76982 9.03573 11.40794 0.002175 0.002740 0.003579
8.00575 6.80205 8.21636 0.001420 -0.002761 -0.003388
5.63395 6.16747 8.14684 0.000371 -0.001026 0.002142
7.45753 7.96318 5.71938 -0.001329 0.000066 0.000680
5.81028 7.69646 5.62837 0.000184 0.001351 0.002812
3.64761 10.46738 10.42843 0.003924 0.002004 -0.000985
2.97334 9.39696 9.32525 0.003004 -0.002318 0.000787
17.19843 7.09052 3.96451 -0.001482 0.000175 -0.002587
18.84071 6.55807 4.35981 0.000509 -0.001383 -0.000488
18.44985 5.20228 7.16651 0.000945 0.003042 -0.001722
15.28645 7.96006 6.28952 -0.009904 0.009953 -0.007184
15.82348 7.73013 7.97063 -0.003034 -0.001704 -0.002332
15.35631 6.32235 6.99361 -0.001338 0.001570 -0.004546
15.19520 3.39928 3.96057 0.003339 -0.003577 0.002570
15.19838 4.94499 3.07978 -0.002401 -0.005234 0.004946
14.86263 4.91992 4.82132 0.002757 -0.006075 0.001654
17.84052 2.93387 5.76539 0.008225 0.001175 -0.001574
17.79763 3.85328 2.30588 0.000272 0.001267 -0.004086
20.28910 8.94794 8.12318 -0.001234 0.002875 -0.008829
20.58090 9.51565 5.76385 -0.006402 0.004662 -0.006150
18.53335 12.94198 9.07626 -0.019398 -0.005240 -0.013729
18.86771 10.63853 9.90466 -0.014936 -0.010623 -0.022006
16.95546 12.20064 6.25011 0.013207 0.006705 -0.018912
18.95540 13.59445 6.40795 0.008982 -0.000358 -0.033361
18.28955 11.06313 4.04097 -0.027665 -0.010596 -0.026939
19.72769 11.90426 4.12656 0.020926 0.001583 -0.020633
21.58319 11.34999 9.78738 -0.018691 0.020868 -0.013603
21.45055 12.87613 9.11060 -0.013642 -0.024134 0.010829
-----------------------------------------------------------------------------------
total drift: 0.000588 0.031716 0.014848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5447297259 eV
energy without entropy= -383.5832549454 energy(sigma->0) = -383.55757147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 288.057
User time (sec): 283.654
System time (sec): 4.403
Elapsed time (sec): 288.262
Maximum memory used (kb): 2821416.
Average memory used (kb): N/A
Minor page faults: 230159
Major page faults: 0
Voluntary context switches: 4774