iterations/neb0_image01_iter3_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 00:12:35
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 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 36 1.10 35 1.10 34 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- 56 1.10 55 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 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.74
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- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.66
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 1.74 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 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.73
30 0.698 0.605 0.634- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
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 1.50
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.49
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 0.568 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)
0.349279410 0.559909530 0.421618420
0.361873290 0.450928680 0.568078590
0.453590210 0.544423850 0.411159900
0.592702490 0.322768030 0.310253420
0.528673630 0.365033570 0.463872670
0.515844920 0.223076930 0.268699820
0.330180460 0.526856060 0.532669090
0.404461190 0.602011770 0.417429660
0.224938690 0.510475160 0.555377450
0.169291310 0.427475190 0.678606570
0.220927050 0.361804180 0.522815770
0.587909100 0.356286070 0.427211100
0.576733670 0.233675520 0.292332200
0.654307090 0.476192790 0.460969050
0.645273430 0.584964610 0.598487140
0.614837770 0.610950750 0.409064860
0.333478770 0.587177030 0.607945100
0.277340220 0.504930900 0.524727930
0.406122050 0.646424480 0.512520930
0.404830080 0.652940790 0.329654270
0.616546220 0.307254800 0.495254110
0.610576270 0.431400970 0.432236770
0.592034630 0.195042970 0.386604320
0.606466280 0.196674510 0.212457850
0.205334660 0.431804110 0.586781850
0.222152720 0.374175620 0.409231170
0.121783440 0.475795320 0.671470440
0.638747470 0.557279010 0.487638320
0.625967430 0.591831560 0.298787700
0.697986770 0.604617620 0.634443680
0.348817440 0.519465330 0.371590710
0.324332580 0.597060970 0.399626900
0.357251630 0.619302940 0.594891240
0.358539830 0.409932280 0.519576960
0.349189120 0.432873580 0.632576520
0.397575280 0.461906740 0.576366970
0.485361010 0.572062790 0.410386570
0.452155380 0.513827010 0.350193640
0.454543390 0.510244280 0.468604170
0.431352830 0.675746930 0.522823170
0.433168210 0.661714330 0.300869810
0.219194430 0.556172840 0.633359390
0.199457330 0.537074110 0.477642890
0.156403900 0.355744250 0.686768760
0.192329870 0.451790740 0.760537230
0.266860080 0.340097240 0.547749830
0.187799020 0.308371100 0.543127440
0.248582870 0.398158690 0.381293730
0.193676290 0.384824850 0.375231330
0.121591670 0.523371730 0.695226420
0.099115090 0.469843410 0.621685000
0.573279010 0.354526830 0.264295030
0.628024150 0.327901770 0.290652710
0.614995980 0.260119600 0.477763740
0.509536930 0.398020270 0.419285160
0.527445810 0.386504080 0.531370220
0.511875420 0.316120910 0.466230410
0.506510070 0.169958270 0.264043770
0.506609890 0.247241360 0.205329640
0.495423750 0.245986190 0.321425310
0.594692940 0.146696010 0.384355810
0.593254360 0.192666460 0.153716090
0.676301860 0.447402190 0.541525360
0.686022710 0.475790990 0.384242940
0.617756140 0.647090840 0.605052740
0.628906640 0.531908950 0.660261150
0.565196840 0.610044080 0.416631100
0.631856670 0.679722160 0.427121600
0.609620390 0.553138900 0.269337630
0.657613070 0.595216300 0.275057800
0.719418540 0.567535490 0.652461320
0.715002860 0.643766120 0.607397950
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)
0.34927941 0.55990953 0.42161842
0.36187329 0.45092868 0.56807859
0.45359021 0.54442385 0.41115990
0.59270249 0.32276803 0.31025342
0.52867363 0.36503357 0.46387267
0.51584492 0.22307693 0.26869982
0.33018046 0.52685606 0.53266909
0.40446119 0.60201177 0.41742966
0.22493869 0.51047516 0.55537745
0.16929131 0.42747519 0.67860657
0.22092705 0.36180418 0.52281577
0.58790910 0.35628607 0.42721110
0.57673367 0.23367552 0.29233220
0.65430709 0.47619279 0.46096905
0.64527343 0.58496461 0.59848714
0.61483777 0.61095075 0.40906486
0.33347877 0.58717703 0.60794510
0.27734022 0.50493090 0.52472793
0.40612205 0.64642448 0.51252093
0.40483008 0.65294079 0.32965427
0.61654622 0.30725480 0.49525411
0.61057627 0.43140097 0.43223677
0.59203463 0.19504297 0.38660432
0.60646628 0.19667451 0.21245785
0.20533466 0.43180411 0.58678185
0.22215272 0.37417562 0.40923117
0.12178344 0.47579532 0.67147044
0.63874747 0.55727901 0.48763832
0.62596743 0.59183156 0.29878770
0.69798677 0.60461762 0.63444368
0.34881744 0.51946533 0.37159071
0.32433258 0.59706097 0.39962690
0.35725163 0.61930294 0.59489124
0.35853983 0.40993228 0.51957696
0.34918912 0.43287358 0.63257652
0.39757528 0.46190674 0.57636697
0.48536101 0.57206279 0.41038657
0.45215538 0.51382701 0.35019364
0.45454339 0.51024428 0.46860417
0.43135283 0.67574693 0.52282317
0.43316821 0.66171433 0.30086981
0.21919443 0.55617284 0.63335939
0.19945733 0.53707411 0.47764289
0.15640390 0.35574425 0.68676876
0.19232987 0.45179074 0.76053723
0.26686008 0.34009724 0.54774983
0.18779902 0.30837110 0.54312744
0.24858287 0.39815869 0.38129373
0.19367629 0.38482485 0.37523133
0.12159167 0.52337173 0.69522642
0.09911509 0.46984341 0.62168500
0.57327901 0.35452683 0.26429503
0.62802415 0.32790177 0.29065271
0.61499598 0.26011960 0.47776374
0.50953693 0.39802027 0.41928516
0.52744581 0.38650408 0.53137022
0.51187542 0.31612091 0.46623041
0.50651007 0.16995827 0.26404377
0.50660989 0.24724136 0.20532964
0.49542375 0.24598619 0.32142531
0.59469294 0.14669601 0.38435581
0.59325436 0.19266646 0.15371609
0.67630186 0.44740219 0.54152536
0.68602271 0.47579099 0.38424294
0.61775614 0.64709084 0.60505274
0.62890664 0.53190895 0.66026115
0.56519684 0.61004408 0.41663110
0.63185667 0.67972216 0.42712160
0.60962039 0.55313890 0.26933763
0.65761307 0.59521630 0.27505780
0.71941854 0.56753549 0.65246132
0.71500286 0.64376612 0.60739795
position of ions in cartesian coordinates (Angst):
10.47838230 11.19819060 6.32427630
10.85619870 9.01857360 8.52117885
13.60770630 10.88847700 6.16739850
17.78107470 6.45536060 4.65380130
15.86020890 7.30067140 6.95809005
15.47534760 4.46153860 4.03049730
9.90541380 10.53712120 7.99003635
12.13383570 12.04023540 6.26144490
6.74816070 10.20950320 8.33066175
5.07873930 8.54950380 10.17909855
6.62781150 7.23608360 7.84223655
17.63727300 7.12572140 6.40816650
17.30201010 4.67351040 4.38498300
19.62921270 9.52385580 6.91453575
19.35820290 11.69929220 8.97730710
18.44513310 12.21901500 6.13597290
10.00436310 11.74354060 9.11917650
8.32020660 10.09861800 7.87091895
12.18366150 12.92848960 7.68781395
12.14490240 13.05881580 4.94481405
18.49638660 6.14509600 7.42881165
18.31728810 8.62801940 6.48355155
17.76103890 3.90085940 5.79906480
18.19398840 3.93349020 3.18686775
6.16003980 8.63608220 8.80172775
6.66458160 7.48351240 6.13846755
3.65350320 9.51590640 10.07205660
19.16242410 11.14558020 7.31457480
18.77902290 11.83663120 4.48181550
20.93960310 12.09235240 9.51665520
10.46452320 10.38930660 5.57386065
9.72997740 11.94121940 5.99440350
10.71754890 12.38605880 8.92336860
10.75619490 8.19864560 7.79365440
10.47567360 8.65747160 9.48864780
11.92725840 9.23813480 8.64550455
14.56083030 11.44125580 6.15579855
13.56466140 10.27654020 5.25290460
13.63630170 10.20488560 7.02906255
12.94058490 13.51493860 7.84234755
12.99504630 13.23428660 4.51304715
6.57583290 11.12345680 9.50039085
5.98371990 10.74148220 7.16464335
4.69211700 7.11488500 10.30153140
5.76989610 9.03581480 11.40805845
8.00580240 6.80194480 8.21624745
5.63397060 6.16742200 8.14691160
7.45748610 7.96317380 5.71940595
5.81028870 7.69649700 5.62846995
3.64775010 10.46743460 10.42839630
2.97345270 9.39686820 9.32527500
17.19837030 7.09053660 3.96442545
18.84072450 6.55803540 4.35979065
18.44987940 5.20239200 7.16645610
15.28610790 7.96040540 6.28927740
15.82337430 7.73008160 7.97055330
15.35626260 6.32241820 6.99345615
15.19530210 3.39916540 3.96065655
15.19829670 4.94482720 3.07994460
14.86271250 4.91972380 4.82137965
17.84078820 2.93392020 5.76533715
17.79763080 3.85332920 2.30574135
20.28905580 8.94804380 8.12288040
20.58068130 9.51581980 5.76364410
18.53268420 12.94181680 9.07579110
18.86719920 10.63817900 9.90391725
16.95590520 12.20088160 6.24946650
18.95570010 13.59444320 6.40682400
18.28861170 11.06277800 4.04006445
19.72839210 11.90432600 4.12586700
21.58255620 11.35070980 9.78691980
21.45008580 12.87532240 9.11096925
--------------------------------------------------------------------------------------------------------
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 4250 (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) : 0.1616707E+04 (-0.4227477E+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 = 14260.75347534
-Hartree energ DENC = -19779.41467828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60207187
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02146477
eigenvalues EBANDS = -934.06186047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.70749588 eV
energy without entropy = 1616.72896064 energy(sigma->0) = 1616.71465080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320554E+04 (-0.1243384E+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 = 14260.75347534
-Hartree energ DENC = -19779.41467828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60207187
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05089228
eigenvalues EBANDS = -2254.68784263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.15387076 eV
energy without entropy = 296.10297848 energy(sigma->0) = 296.13690667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542081E+03 (-0.6506511E+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 = 14260.75347534
-Hartree energ DENC = -19779.41467828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60207187
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01624942
eigenvalues EBANDS = -2908.86132287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05425235 eV
energy without entropy = -358.07050176 energy(sigma->0) = -358.05966882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7546745E+02 (-0.7515667E+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 = 14260.75347534
-Hartree energ DENC = -19779.41467828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60207187
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044747
eigenvalues EBANDS = -2984.34296921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52170063 eV
energy without entropy = -433.55214810 energy(sigma->0) = -433.53184979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1704240E+01 (-0.1701595E+01)
number of electron 183.9999964 magnetization
augmentation part 8.2945079 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -19779.41467828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60207187
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03064702
eigenvalues EBANDS = -2986.04740918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22594106 eV
energy without entropy = -435.25658807 energy(sigma->0) = -435.23615673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608348E+02 (-0.1504231E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3961730 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20206.43450889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95262891
PAW double counting = 10125.68841863 -9980.20574777
entropy T*S EENTRO = 0.04507801
eigenvalues EBANDS = -2533.18351321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14246338 eV
energy without entropy = -389.18754139 energy(sigma->0) = -389.15748938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3523891E+01 (-0.1247553E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1018131 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20346.81382818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17437507
PAW double counting = 15027.24882584 -14882.48493189
entropy T*S EENTRO = 0.04773127
eigenvalues EBANDS = -2396.78592543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61857239 eV
energy without entropy = -385.66630366 energy(sigma->0) = -385.63448281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446372E+01 (-0.2657811E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1973909 magnetization
Broyden mixing:
rms(total) = 0.43040E+00 rms(broyden)= 0.43033E+00
rms(prec ) = 0.44901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2618 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20417.47279433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17880848
PAW double counting = 17248.44341686 -17103.88896750
entropy T*S EENTRO = 0.01866450
eigenvalues EBANDS = -2328.44650930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17220036 eV
energy without entropy = -384.19086486 energy(sigma->0) = -384.17842186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5862844E+00 (-0.6289838E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1690981 magnetization
Broyden mixing:
rms(total) = 0.10276E+00 rms(broyden)= 0.10267E+00
rms(prec ) = 0.12247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.2692 1.0397 1.0397 1.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20497.60510253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36227324
PAW double counting = 18916.81596024 -18772.56037072
entropy T*S EENTRO = 0.03873147
eigenvalues EBANDS = -2251.63258860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58591596 eV
energy without entropy = -383.62464743 energy(sigma->0) = -383.59882645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4765724E-01 (-0.3733676E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1548380 magnetization
Broyden mixing:
rms(total) = 0.11668E+00 rms(broyden)= 0.11640E+00
rms(prec ) = 0.13403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.2724 1.2857 1.0095 1.0095 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20520.65921509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00026300
PAW double counting = 18995.50249215 -18851.19782766
entropy T*S EENTRO = 0.04445511
eigenvalues EBANDS = -2229.22360718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53825872 eV
energy without entropy = -383.58271384 energy(sigma->0) = -383.55307710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2236335E-01 (-0.1839229E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1544732 magnetization
Broyden mixing:
rms(total) = 0.76424E-01 rms(broyden)= 0.76111E-01
rms(prec ) = 0.90403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.2744 1.3023 0.9620 0.9620 0.7968 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20524.12652302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06887611
PAW double counting = 18997.98744795 -18853.66701267
entropy T*S EENTRO = 0.04753227
eigenvalues EBANDS = -2225.82139695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51589538 eV
energy without entropy = -383.56342764 energy(sigma->0) = -383.53173946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9496198E-02 (-0.6414420E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1544286 magnetization
Broyden mixing:
rms(total) = 0.59719E-01 rms(broyden)= 0.59618E-01
rms(prec ) = 0.74303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.1091 2.1091 1.1010 1.1010 0.6778 0.6778 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20531.60907367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21365713
PAW double counting = 19001.18025050 -18856.83016932
entropy T*S EENTRO = 0.04833592
eigenvalues EBANDS = -2218.50458066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50639918 eV
energy without entropy = -383.55473510 energy(sigma->0) = -383.52251115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1561461E-01 (-0.1237001E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1546653 magnetization
Broyden mixing:
rms(total) = 0.65363E-01 rms(broyden)= 0.65088E-01
rms(prec ) = 0.76095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.3147 2.3147 1.1313 1.1313 0.8597 0.8597 0.3365 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20549.51341217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51280153
PAW double counting = 18969.68656879 -18825.26724311
entropy T*S EENTRO = 0.05137908
eigenvalues EBANDS = -2200.95605962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49078457 eV
energy without entropy = -383.54216365 energy(sigma->0) = -383.50791093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9127711E-02 (-0.6275920E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1525859 magnetization
Broyden mixing:
rms(total) = 0.28974E-01 rms(broyden)= 0.28716E-01
rms(prec ) = 0.38675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.6336 2.6336 1.0663 1.0663 0.9677 0.9677 0.4795 0.4795 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20560.35318104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71813853
PAW double counting = 18970.98174855 -18826.54260971
entropy T*S EENTRO = 0.05167831
eigenvalues EBANDS = -2190.33261245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48165686 eV
energy without entropy = -383.53333517 energy(sigma->0) = -383.49888296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1341081E-02 (-0.8640102E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1509003 magnetization
Broyden mixing:
rms(total) = 0.18844E-01 rms(broyden)= 0.18799E-01
rms(prec ) = 0.26249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.9558 2.5711 1.0566 1.0566 1.1417 1.1417 1.0003 0.4594 0.4594 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20571.49204977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89823145
PAW double counting = 18957.54677768 -18813.08724855
entropy T*S EENTRO = 0.05153927
eigenvalues EBANDS = -2179.39542894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48299794 eV
energy without entropy = -383.53453721 energy(sigma->0) = -383.50017770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9006033E-02 (-0.4734091E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1494570 magnetization
Broyden mixing:
rms(total) = 0.16479E-01 rms(broyden)= 0.16465E-01
rms(prec ) = 0.21962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
3.4006 2.5316 1.2936 1.2936 1.1026 1.1026 1.0436 0.8296 0.4808 0.4808
0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20579.24894042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98102056
PAW double counting = 18944.92226435 -18800.45540233
entropy T*S EENTRO = 0.05131674
eigenvalues EBANDS = -2171.73744381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49200398 eV
energy without entropy = -383.54332071 energy(sigma->0) = -383.50910955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1277522E-01 (-0.3473117E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1487445 magnetization
Broyden mixing:
rms(total) = 0.10342E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.13885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
4.0009 2.5559 1.9529 1.3421 0.9687 0.9687 1.0394 1.0394 0.8886 0.4715
0.4715 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20587.83507804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05213018
PAW double counting = 18927.25420938 -18782.78123837
entropy T*S EENTRO = 0.05146298
eigenvalues EBANDS = -2163.24144625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50477919 eV
energy without entropy = -383.55624218 energy(sigma->0) = -383.52193352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9703840E-02 (-0.3203784E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1482885 magnetization
Broyden mixing:
rms(total) = 0.78799E-02 rms(broyden)= 0.78653E-02
rms(prec ) = 0.99107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
4.3073 2.5105 2.0594 1.2701 1.0290 1.0290 1.0636 1.0636 0.7676 0.2995
0.4676 0.4676 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20593.05473901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08725786
PAW double counting = 18921.03123286 -18776.55761655
entropy T*S EENTRO = 0.05153859
eigenvalues EBANDS = -2158.06733771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51448303 eV
energy without entropy = -383.56602163 energy(sigma->0) = -383.53166256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4303687E-02 (-0.6617238E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1481972 magnetization
Broyden mixing:
rms(total) = 0.74221E-02 rms(broyden)= 0.74111E-02
rms(prec ) = 0.90462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
4.4586 2.4546 2.3093 1.2137 1.2137 1.1964 1.0943 1.0943 0.8013 0.8013
0.2995 0.4706 0.4706 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20594.83679912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09695894
PAW double counting = 18920.97785032 -18776.50362503
entropy T*S EENTRO = 0.05113661
eigenvalues EBANDS = -2156.29948938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51878672 eV
energy without entropy = -383.56992333 energy(sigma->0) = -383.53583226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7879679E-02 (-0.7187792E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1481929 magnetization
Broyden mixing:
rms(total) = 0.47034E-02 rms(broyden)= 0.46945E-02
rms(prec ) = 0.58899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
5.4950 2.4929 2.4929 1.5124 1.5124 1.2466 1.0555 1.0555 0.8596 0.8596
0.8777 0.2995 0.4707 0.4707 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20596.76520315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09861108
PAW double counting = 18926.74750977 -18782.27348888
entropy T*S EENTRO = 0.05147787
eigenvalues EBANDS = -2154.38075402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52666640 eV
energy without entropy = -383.57814427 energy(sigma->0) = -383.54382569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5973662E-02 (-0.3681156E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1483169 magnetization
Broyden mixing:
rms(total) = 0.35906E-02 rms(broyden)= 0.35897E-02
rms(prec ) = 0.42509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
6.7672 2.9541 2.3255 1.9865 1.2327 1.2327 1.1174 1.1174 1.0043 1.0043
0.8366 0.8366 0.2995 0.4706 0.4706 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20598.75660261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10181335
PAW double counting = 18928.92840850 -18784.45212592
entropy T*S EENTRO = 0.05144411
eigenvalues EBANDS = -2152.40075842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53264006 eV
energy without entropy = -383.58408417 energy(sigma->0) = -383.54978810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3881961E-02 (-0.1999121E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1483834 magnetization
Broyden mixing:
rms(total) = 0.25818E-02 rms(broyden)= 0.25770E-02
rms(prec ) = 0.30048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
6.8768 3.1553 2.3642 1.5633 1.5633 1.3772 1.3772 1.1435 1.0601 1.0601
0.8363 0.8363 0.8706 0.2995 0.4703 0.4703 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.56988655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09662798
PAW double counting = 18928.69630364 -18784.21908306
entropy T*S EENTRO = 0.05153399
eigenvalues EBANDS = -2151.58719896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53652202 eV
energy without entropy = -383.58805602 energy(sigma->0) = -383.55370002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2531482E-02 (-0.2355533E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1480689 magnetization
Broyden mixing:
rms(total) = 0.19625E-02 rms(broyden)= 0.19519E-02
rms(prec ) = 0.22558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
7.2804 3.5091 2.2986 1.8303 1.8303 1.3939 1.2253 1.2253 1.0534 1.0534
0.8431 0.8431 0.8735 0.8735 0.2995 0.4701 0.4701 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.81011268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09440680
PAW double counting = 18929.41057744 -18784.93386573
entropy T*S EENTRO = 0.05139894
eigenvalues EBANDS = -2151.34663922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53905351 eV
energy without entropy = -383.59045245 energy(sigma->0) = -383.55618649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1395298E-02 (-0.7027818E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1480773 magnetization
Broyden mixing:
rms(total) = 0.10645E-02 rms(broyden)= 0.10635E-02
rms(prec ) = 0.12496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
7.7294 3.8340 2.2909 2.2909 1.5553 1.5553 1.3221 1.3221 1.0623 1.0623
1.0549 0.8537 0.8537 0.8524 0.7333 0.2995 0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.89958824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09013596
PAW double counting = 18929.49767053 -18785.02093675
entropy T*S EENTRO = 0.05144674
eigenvalues EBANDS = -2151.25435798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54044880 eV
energy without entropy = -383.59189554 energy(sigma->0) = -383.55759772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9475171E-03 (-0.4629935E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1481678 magnetization
Broyden mixing:
rms(total) = 0.59078E-03 rms(broyden)= 0.58950E-03
rms(prec ) = 0.72354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
8.0870 4.6964 2.5124 2.5124 1.6799 1.3449 1.3449 1.2984 1.2984 1.0251
1.0251 1.0054 1.0054 0.8489 0.8489 0.7539 0.2995 0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.96075057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08786767
PAW double counting = 18929.56797868 -18785.09090939
entropy T*S EENTRO = 0.05143696
eigenvalues EBANDS = -2151.19220061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54139632 eV
energy without entropy = -383.59283328 energy(sigma->0) = -383.55854197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5362876E-03 (-0.2457018E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1481173 magnetization
Broyden mixing:
rms(total) = 0.46019E-03 rms(broyden)= 0.45822E-03
rms(prec ) = 0.53721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
8.4304 4.8867 2.5937 2.5937 1.6483 1.6483 1.4090 1.4090 1.2051 1.2051
1.0381 1.0381 0.8517 0.8517 0.9584 0.8252 0.7624 0.2995 0.4702 0.4702
0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.98477362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08751499
PAW double counting = 18930.09695417 -18785.62009047
entropy T*S EENTRO = 0.05144267
eigenvalues EBANDS = -2151.16816128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54193261 eV
energy without entropy = -383.59337528 energy(sigma->0) = -383.55908016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1961451E-03 (-0.6672021E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1481080 magnetization
Broyden mixing:
rms(total) = 0.31553E-03 rms(broyden)= 0.31525E-03
rms(prec ) = 0.36793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
8.5728 5.2414 2.7713 2.5768 1.9645 1.9645 1.2698 1.2698 1.1012 1.1012
1.1463 1.0831 1.0831 0.8525 0.8525 0.9276 0.9276 0.7436 0.2995 0.4702
0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20600.00056788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08733094
PAW double counting = 18929.83149984 -18785.35460491
entropy T*S EENTRO = 0.05143854
eigenvalues EBANDS = -2151.15240621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54212875 eV
energy without entropy = -383.59356729 energy(sigma->0) = -383.55927493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9912744E-04 (-0.3389895E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1481150 magnetization
Broyden mixing:
rms(total) = 0.19956E-03 rms(broyden)= 0.19901E-03
rms(prec ) = 0.23104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
8.6663 5.4406 2.9318 2.5217 2.0502 2.0502 1.4025 1.4025 1.2723 1.2723
1.1742 1.0255 1.0255 0.8515 0.8515 0.9845 0.9845 0.8087 0.8087 0.2995
0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20599.99916954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08704435
PAW double counting = 18929.61077559 -18785.13388570
entropy T*S EENTRO = 0.05144015
eigenvalues EBANDS = -2151.15361366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54222788 eV
energy without entropy = -383.59366803 energy(sigma->0) = -383.55937460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6529497E-04 (-0.2388563E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1481261 magnetization
Broyden mixing:
rms(total) = 0.13135E-03 rms(broyden)= 0.13098E-03
rms(prec ) = 0.15386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7121
8.7318 5.6493 3.1202 2.6456 1.9800 1.8139 1.5963 1.5963 1.2326 1.2326
1.2372 1.2372 1.0470 1.0470 0.8506 0.8506 0.9622 0.9622 0.8701 0.7562
0.2995 0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20600.00320395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08700566
PAW double counting = 18929.37216015 -18784.89526787
entropy T*S EENTRO = 0.05144518
eigenvalues EBANDS = -2151.14961327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54229318 eV
energy without entropy = -383.59373835 energy(sigma->0) = -383.55944157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3143726E-04 (-0.1213279E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1481211 magnetization
Broyden mixing:
rms(total) = 0.12575E-03 rms(broyden)= 0.12568E-03
rms(prec ) = 0.14248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
8.7862 5.9838 3.7372 2.5679 2.3671 1.7504 1.7504 1.3296 1.3296 1.3389
1.3389 1.2469 1.0135 1.0135 0.8501 0.8501 1.0074 1.0074 0.8866 0.8866
0.7662 0.2995 0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20600.00402446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08704533
PAW double counting = 18929.35071891 -18784.87383404
entropy T*S EENTRO = 0.05144070
eigenvalues EBANDS = -2151.14885198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54232461 eV
energy without entropy = -383.59376531 energy(sigma->0) = -383.55947151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1738593E-04 (-0.8305565E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1481136 magnetization
Broyden mixing:
rms(total) = 0.81292E-04 rms(broyden)= 0.81142E-04
rms(prec ) = 0.89666E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7374
8.8534 6.1879 3.8121 2.5082 2.5082 1.9315 1.9315 1.4211 1.4211 1.1985
1.1985 1.1050 1.1050 1.0842 1.0842 0.8496 0.8496 0.9564 0.9564 0.9476
0.7953 0.7953 0.2995 0.4702 0.4702 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20600.00506367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08713652
PAW double counting = 18929.40041670 -18784.92352979
entropy T*S EENTRO = 0.05144278
eigenvalues EBANDS = -2151.14792548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54234200 eV
energy without entropy = -383.59378478 energy(sigma->0) = -383.55948959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6720387E-05 (-0.2815830E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1481136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.75347534
-Hartree energ DENC = -20600.00521544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08712798
PAW double counting = 18929.45511862 -18784.97823016
entropy T*S EENTRO = 0.05144418
eigenvalues EBANDS = -2151.14777483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54234872 eV
energy without entropy = -383.59379289 energy(sigma->0) = -383.55949678
--------------------------------------------------------------------------------------------------------
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 -57.6069 2 -57.5313 3 -57.8947 4 -57.6690 5 -57.6028
6 -58.0172 7 -93.1803 8 -93.4659 9 -93.3294 10 -93.0516
11 -93.0030 12 -93.2068 13 -93.5776 14 -93.2192 15 -93.0363
16 -93.0154 17 -79.4797 18 -79.9432 19 -80.4000 20 -80.1511
21 -79.5321 22 -79.8566 23 -80.4947 24 -80.2700 25 -72.2289
26 -72.4028 27 -72.5482 28 -72.0628 29 -72.3547 30 -72.5376
31 -41.7107 32 -41.6321 33 -43.5387 34 -41.3432 35 -41.2906
36 -41.3745 37 -41.6845 38 -41.7035 39 -41.6580 40 -44.7574
41 -44.5777 42 -40.0844 43 -39.9844 44 -40.0482 45 -40.0443
46 -39.9514 47 -40.0326 48 -43.1090 49 -43.1245 50 -43.2403
51 -43.2517 52 -41.7926 53 -41.6984 54 -43.6087 55 -41.4242
56 -41.3679 57 -41.4418 58 -41.8005 59 -41.8532 60 -41.7859
61 -44.8059 62 -44.7026 63 -40.0191 64 -39.9314 65 -40.0811
66 -40.0416 67 -40.0112 68 -40.0134 69 -43.0977 70 -43.0966
71 -43.2217 72 -43.2244
E-fermi : -5.3968 XC(G=0): -1.0456 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0533 2.00000
2 -24.9122 2.00000
3 -24.4867 2.00000
4 -24.4061 2.00000
5 -24.2248 2.00000
6 -24.2128 2.00000
7 -23.6950 2.00000
8 -23.6853 2.00000
9 -20.7323 2.00000
10 -20.7145 2.00000
11 -20.5450 2.00000
12 -20.5204 2.00000
13 -19.7862 2.00000
14 -19.7137 2.00000
15 -17.3036 2.00000
16 -17.2080 2.00000
17 -16.8065 2.00000
18 -16.7265 2.00000
19 -16.4053 2.00000
20 -16.3518 2.00000
21 -13.7560 2.00000
22 -13.7006 2.00000
23 -13.4219 2.00000
24 -13.3399 2.00000
25 -13.0170 2.00000
26 -12.9289 2.00000
27 -12.5205 2.00000
28 -12.4126 2.00000
29 -12.3787 2.00000
30 -12.3618 2.00000
31 -11.7841 2.00000
32 -11.7710 2.00000
33 -11.6508 2.00000
34 -11.6214 2.00000
35 -11.5195 2.00000
36 -11.4884 2.00000
37 -10.6666 2.00000
38 -10.6503 2.00000
39 -10.2850 2.00000
40 -10.2135 2.00000
41 -10.0043 2.00000
42 -9.9728 2.00000
43 -9.8633 2.00000
44 -9.8472 2.00000
45 -9.7841 2.00000
46 -9.7688 2.00000
47 -9.6798 2.00000
48 -9.6122 2.00000
49 -9.4942 2.00000
50 -9.4635 2.00000
51 -9.3839 2.00000
52 -9.3366 2.00000
53 -9.2477 2.00000
54 -9.1980 2.00000
55 -9.1306 2.00000
56 -9.1120 2.00000
57 -8.8348 2.00000
58 -8.8218 2.00000
59 -8.7464 2.00000
60 -8.6569 2.00000
61 -8.5997 2.00000
62 -8.5145 2.00000
63 -8.2878 2.00000
64 -8.2414 2.00000
65 -8.1724 2.00000
66 -8.1626 2.00000
67 -8.0203 2.00000
68 -7.9845 2.00000
69 -7.8383 2.00000
70 -7.7823 2.00000
71 -7.6699 2.00000
72 -7.5959 2.00000
73 -7.4521 2.00000
74 -7.3745 2.00000
75 -7.2909 2.00000
76 -7.2879 2.00000
77 -7.2164 2.00000
78 -7.0759 2.00000
79 -7.0722 2.00000
80 -7.0470 2.00000
81 -6.8801 2.00000
82 -6.8115 2.00000
83 -6.7329 2.00000
84 -6.6352 2.00000
85 -6.3031 2.00000
86 -6.2124 2.00000
87 -6.0377 2.00006
88 -6.0116 2.00012
89 -5.6190 2.06629
90 -5.6152 2.06443
91 -5.5574 1.98148
92 -5.5282 1.88762
93 -0.9090 -0.00000
94 -0.7278 -0.00000
95 -0.4966 -0.00000
96 -0.4744 -0.00000
97 -0.3081 -0.00000
98 -0.2731 -0.00000
99 -0.0985 -0.00000
100 -0.0565 0.00000
101 0.0573 0.00000
102 0.1947 0.00000
103 0.2354 0.00000
104 0.2571 0.00000
105 0.3016 0.00000
106 0.3527 0.00000
107 0.3967 0.00000
108 0.4210 0.00000
109 0.4746 0.00000
110 0.4957 0.00000
111 0.5182 0.00000
112 0.5838 0.00000
113 0.5955 0.00000
114 0.6726 0.00000
115 0.7023 0.00000
116 0.7101 0.00000
117 0.7329 0.00000
118 0.7807 0.00000
119 0.7993 0.00000
120 0.8189 0.00000
121 0.8612 0.00000
122 0.8754 0.00000
123 0.9186 0.00000
124 0.9240 0.00000
125 0.9988 0.00000
126 1.0248 0.00000
127 1.0574 0.00000
128 1.0666 0.00000
129 1.0735 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 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 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 8.448 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.194 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.155 0.085 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.085 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-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 2998.99943 5398.23238 5863.50924 962.15595 1027.22752 -825.09256
Hartree 5084.57283 7422.37833 8093.05105 727.99328 864.67313 -787.74270
E(xc) -724.01204 -723.55441 -724.01579 0.72194 0.39951 0.00831
Local -10063.77342-14783.09362-15961.49908 -1647.33438 -1878.71741 1625.64372
n-local -63.29333 -63.60786 -66.57207 0.27562 0.58424 1.22426
augment 10.06075 9.32162 11.92925 -2.14330 -0.61636 -0.50590
Kinetic 2733.70709 2716.32470 2758.87803 -41.48378 -13.61998 -13.21823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9759420 -11.2361178 -11.9566143 0.1853282 -0.0693456 0.3168885
in kB -1.9539339 -2.0002504 -2.1285129 0.0329921 -0.0123449 0.0564124
external PRESSURE = -2.0275657 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
-----------------------------------------------------------------------------------------------
0.822E+02 -.149E+02 0.117E+03 -.809E+02 0.147E+02 -.113E+03 -.137E+01 0.169E+00 -.336E+01 0.927E-04 0.323E-04 0.166E-05
-.323E+02 0.124E+03 -.749E+02 0.306E+02 -.122E+03 0.741E+02 0.172E+01 -.246E+01 0.786E+00 0.106E-03 0.670E-06 0.172E-03
-.593E+02 0.172E+02 0.418E+02 0.570E+02 -.154E+02 -.415E+02 0.224E+01 -.178E+01 -.346E+00 0.115E-04 0.429E-05 -.173E-04
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0.985E+02 0.326E+02 -.638E+02 -.954E+02 -.328E+02 0.630E+02 -.309E+01 0.135E+00 0.812E+00 -.893E-04 -.994E-05 0.823E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.688E+02 -.294E+01 -.226E+00 -.842E+00 -.740E-05 0.632E-04 0.237E-04
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0.103E+03 -.186E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.153E+01 -.286E+02 0.777E-04 -.496E-04 0.206E-03
0.139E+03 -.394E+01 0.488E+02 -.138E+03 -.599E+01 -.598E+02 -.987E+00 0.991E+01 0.110E+02 0.489E-04 0.135E-03 0.278E-03
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0.125E+03 0.626E+02 -.539E+02 -.125E+03 -.642E+02 0.546E+02 -.293E+00 0.155E+01 -.646E+00 -.255E-03 0.200E-03 0.453E-03
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0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.472E+02 -.725E+02 0.118E+00 0.384E+01 0.360E+01 0.286E-04 0.995E-05 -.128E-04
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.232E-04 -.443E-05 0.372E-05
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0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.565E+01 0.205E+01 0.225E+01 -.628E+00 -.307E-04 0.128E-04 0.732E-04
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0.826E+02 0.106E+01 0.624E+02 -.887E+02 0.340E+00 -.660E+02 0.602E+01 -.140E+01 0.365E+01 -.151E-03 0.626E-04 -.632E-04
0.329E+02 -.778E+02 -.371E+02 -.329E+02 0.845E+02 0.397E+02 0.706E-01 -.674E+01 -.263E+01 -.448E-05 -.157E-03 -.814E-04
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-.302E+02 0.100E+03 -.195E+02 0.299E+02 -.108E+03 0.175E+02 0.256E+00 0.781E+01 0.200E+01 -.105E-04 -.493E-04 0.178E-04
0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.259E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.157E-04 0.874E-06 0.955E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.210E+01 -.497E+01 -.242E-04 -.385E-05 0.298E-04
0.480E+02 0.586E+02 -.202E+02 -.505E+02 -.633E+02 0.204E+02 0.248E+01 0.474E+01 -.229E+00 -.943E-05 0.681E-05 0.287E-04
0.379E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.340E+00 0.279E-05 -.598E-05 0.782E-05
0.369E+02 -.892E+01 0.669E+02 -.383E+02 0.113E+02 -.715E+02 0.142E+01 -.234E+01 0.459E+01 -.112E-04 0.407E-04 -.325E-04
0.593E+02 0.105E+01 -.250E+02 -.624E+02 0.118E+01 0.289E+02 0.305E+01 -.223E+01 -.386E+01 -.172E-04 0.320E-04 0.343E-04
-.208E+02 0.126E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.771E+00 0.825E+01 0.904E-01 -.577E-05 0.813E-05 0.349E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.317E+01 0.808E+00 0.762E+01 -.289E-04 0.110E-04 -.319E-04
-.553E+02 0.217E+02 -.396E+02 0.566E+02 -.230E+02 0.422E+02 -.136E+01 0.126E+01 -.248E+01 0.765E-05 -.560E-05 0.635E-05
-.680E+02 0.236E+01 0.333E+02 0.699E+02 -.238E+01 -.357E+02 -.196E+01 0.140E-01 0.237E+01 0.967E-05 -.177E-05 0.105E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.526E+02 0.264E+02 0.169E+01 -.254E+01 -.258E+00 -.218E-04 -.342E-05 -.573E-05
0.278E+01 0.149E+02 -.514E+02 -.379E+01 -.171E+02 0.533E+02 0.104E+01 0.219E+01 -.193E+01 -.256E-04 -.721E-05 -.178E-05
0.265E+02 -.303E+02 0.115E+01 -.295E+02 0.303E+02 -.903E+00 0.301E+01 0.301E-01 -.231E+00 -.272E-04 -.211E-05 0.166E-04
-.226E+02 -.633E+02 0.650E+00 0.236E+02 0.662E+02 -.105E+00 -.103E+01 -.285E+01 -.533E+00 -.109E-04 -.126E-04 0.219E-04
0.208E+02 0.346E+02 0.647E+02 -.243E+02 -.400E+02 -.679E+02 0.353E+01 0.539E+01 0.318E+01 -.494E-04 -.346E-04 -.240E-04
-.886E+02 -.238E+02 0.527E+02 0.954E+02 0.243E+02 -.553E+02 -.671E+01 -.571E+00 0.258E+01 0.197E-04 -.554E-05 -.179E-05
-.775E+02 0.419E+02 -.379E+02 0.820E+02 -.471E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 0.574E-05 -.223E-04 -.205E-04
-.666E+02 -.723E+02 0.136E+02 0.701E+02 0.778E+02 -.163E+02 -.357E+01 -.555E+01 0.276E+01 -.117E-05 -.132E-06 -.236E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.226E+02 0.916E+02 0.853E-13 -.242E-12 -.163E-12 0.431E+02 -.226E+02 -.915E+02 -.129E-02 0.931E-03 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47838 11.19819 6.32428 -0.029926 -0.016663 0.007623
10.85620 9.01857 8.52118 -0.012698 -0.003243 -0.000109
13.60771 10.88848 6.16740 -0.022832 -0.000700 0.007480
17.78107 6.45536 4.65380 -0.009578 -0.011568 -0.007974
15.86021 7.30067 6.95809 -0.017543 0.001566 -0.015183
15.47535 4.46154 4.03050 -0.004527 -0.013075 0.001028
9.90541 10.53712 7.99004 0.070341 0.028355 0.005381
12.13384 12.04024 6.26144 0.040197 0.008169 -0.014985
6.74816 10.20950 8.33066 0.055156 0.034554 -0.025297
5.07874 8.54950 10.17910 0.003019 -0.014031 0.025892
6.62781 7.23608 7.84224 0.015202 -0.031460 0.000992
17.63727 7.12572 6.40817 0.029272 0.061068 -0.003674
17.30201 4.67351 4.38498 0.009627 0.015235 0.003904
19.62921 9.52386 6.91454 -0.015218 0.041528 -0.069665
19.35820 11.69929 8.97731 -0.291402 -0.127362 -0.201567
18.44513 12.21902 6.13597 0.071746 -0.021885 -0.349051
10.00436 11.74354 9.11918 -0.019360 -0.028813 -0.006776
8.32021 10.09862 7.87092 -0.119679 -0.013570 0.010279
12.18366 12.92849 7.68781 -0.014197 -0.017422 -0.000163
12.14490 13.05882 4.94481 -0.017268 0.011621 0.013127
18.49639 6.14510 7.42881 0.001440 -0.010203 0.006947
18.31729 8.62802 6.48355 -0.025688 -0.056011 0.005546
17.76104 3.90086 5.79906 0.003087 -0.001396 -0.002054
18.19399 3.93349 3.18687 -0.006780 -0.004549 -0.010065
6.16004 8.63608 8.80173 -0.006332 -0.015927 0.001684
6.66458 7.48351 6.13847 -0.012936 0.016354 -0.000318
3.65350 9.51591 10.07206 -0.006190 -0.002943 -0.011409
19.16242 11.14558 7.31457 0.102264 -0.007909 0.293071
18.77902 11.83663 4.48182 -0.130789 0.064182 0.244386
20.93960 12.09235 9.51666 0.248699 0.065006 0.032952
10.46452 10.38931 5.57386 0.003297 0.002096 0.001112
9.72998 11.94122 5.99440 -0.001723 -0.005048 0.000148
10.71755 12.38606 8.92337 0.013631 0.010135 -0.006215
10.75619 8.19865 7.79365 0.001393 -0.002198 0.002311
10.47567 8.65747 9.48865 0.003081 -0.002769 0.002002
11.92726 9.23813 8.64550 0.005256 0.001696 0.000005
14.56083 11.44126 6.15580 0.008810 0.003458 -0.000318
13.56466 10.27654 5.25290 0.006006 0.000006 0.001935
13.63630 10.20489 7.02906 0.002137 0.000382 -0.002762
12.94058 13.51494 7.84235 0.006739 0.009130 -0.000514
12.99505 13.23429 4.51305 0.007227 -0.002111 -0.004477
6.57583 11.12346 9.50039 0.000146 -0.004794 -0.002098
5.98372 10.74148 7.16464 0.001018 -0.003123 0.000519
4.69212 7.11489 10.30153 0.004169 0.010098 -0.000331
5.76990 9.03581 11.40806 0.003163 0.002730 -0.006292
8.00580 6.80194 8.21625 -0.008448 0.004780 -0.002780
5.63397 6.16742 8.14691 0.000826 0.005664 -0.001809
7.45749 7.96317 5.71941 0.010046 0.003887 -0.007024
5.81029 7.69650 5.62847 -0.003810 0.001856 -0.003114
3.64775 10.46743 10.42840 0.001468 0.017756 0.005220
2.97345 9.39687 9.32527 0.003247 0.000087 0.005159
17.19837 7.09054 3.96443 0.003023 0.000244 0.002746
18.84072 6.55804 4.35979 0.002980 0.000994 0.000472
18.44988 5.20239 7.16646 0.001837 -0.000081 -0.000900
15.28611 7.96041 6.28928 0.004969 -0.001961 0.005670
15.82337 7.73008 7.97055 -0.001001 0.002260 0.006106
15.35626 6.32242 6.99346 -0.000293 0.005435 -0.003002
15.19530 3.39917 3.96066 0.005354 0.003727 0.003117
15.19830 4.94483 3.07994 -0.003325 -0.001373 0.000271
14.86271 4.91972 4.82138 -0.000076 -0.002302 0.005877
17.84079 2.93392 5.76534 0.008072 0.001481 -0.002010
17.79763 3.85333 2.30574 0.006942 0.002984 0.010273
20.28906 8.94804 8.12288 0.010789 -0.001985 0.022672
20.58068 9.51582 5.76364 -0.001340 -0.007109 0.011518
18.53268 12.94182 9.07579 0.023288 -0.014485 0.004054
18.86720 10.63818 9.90392 0.023582 0.025508 -0.018880
16.95591 12.20088 6.24947 -0.052585 0.010517 0.012776
18.95570 13.59444 6.40682 0.003295 0.015637 0.012604
18.28861 11.06278 4.04006 0.004317 -0.010505 -0.005195
19.72839 11.90433 4.12587 0.052731 -0.010726 -0.024255
21.58256 11.35071 9.78692 -0.016922 0.007495 0.005881
21.45009 12.87532 9.11097 -0.030425 -0.028382 0.027520
-----------------------------------------------------------------------------------
total drift: 0.001528 0.030323 0.009697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5423487187 eV
energy without entropy= -383.5937928942 energy(sigma->0) = -383.55949678
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.504 0.017 2.193
4 0.672 1.492 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.335 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 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 0.962 2.236 0.014 3.212
30 0.965 2.235 0.014 3.214
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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 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): 313.197
User time (sec): 308.307
System time (sec): 4.891
Elapsed time (sec): 313.458
Maximum memory used (kb): 2902896.
Average memory used (kb): N/A
Minor page faults: 252204
Major page faults: 0
Voluntary context switches: 4300