iterations/neb0_image01_iter15_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 01:16:54
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- 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 0.404 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 1.75
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 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
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 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.75
29 0.626 0.592 0.299- 70 1.01 69 1.02 16 1.72
30 0.698 0.605 0.635- 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 1.49
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 1.01
71 0.719 0.567 0.653- 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)
0.349251510 0.559862530 0.421638820
0.361867940 0.450907830 0.568086820
0.453580130 0.544428710 0.411173810
0.592702520 0.322776290 0.310233200
0.528658720 0.365070020 0.463826290
0.515843770 0.223062760 0.268725710
0.330173170 0.526831530 0.532673570
0.404474490 0.602021380 0.417372250
0.224908190 0.510485780 0.555351630
0.169297870 0.427476650 0.678648200
0.220933170 0.361758370 0.522777150
0.587921440 0.356317610 0.427217490
0.576741460 0.233692380 0.292337930
0.654298950 0.476196200 0.460881610
0.645218560 0.584886010 0.598307550
0.614841350 0.610926710 0.408889780
0.333490540 0.587137180 0.607916310
0.277286170 0.504948100 0.524704160
0.406141310 0.646348240 0.512526700
0.404820490 0.653071220 0.329707520
0.616537300 0.307266470 0.495264830
0.610575950 0.431392990 0.432233560
0.592058050 0.195060100 0.386582490
0.606454340 0.196673870 0.212480390
0.205331130 0.431746980 0.586790370
0.222144870 0.374267180 0.409226610
0.121786710 0.475823990 0.671513150
0.638805320 0.557256740 0.488006580
0.626013980 0.591652860 0.299112950
0.698005910 0.604673180 0.634665980
0.348824950 0.519449350 0.371588660
0.324313580 0.597018360 0.399630640
0.357244700 0.619284340 0.594879470
0.358540530 0.409907450 0.519596050
0.349200320 0.432850910 0.632597180
0.397580960 0.461902750 0.576366950
0.485369750 0.572055380 0.410395030
0.452182310 0.513822510 0.350220040
0.454547680 0.510235910 0.468600580
0.431326620 0.675761640 0.522810430
0.433154870 0.661691870 0.300848210
0.219203470 0.556162180 0.633334700
0.199462860 0.537079390 0.477614600
0.156425350 0.355769390 0.686795490
0.192348590 0.451816610 0.760539290
0.266856090 0.340089490 0.547711130
0.187800060 0.308369560 0.543125410
0.248598850 0.398172080 0.381257240
0.193656700 0.384846970 0.375207680
0.121605450 0.523423530 0.695226340
0.099125410 0.469837550 0.621703870
0.573281330 0.354534430 0.264291580
0.628027890 0.327900250 0.290649760
0.615001440 0.260121020 0.477741790
0.509524370 0.398054070 0.419285470
0.527433320 0.386506390 0.531369990
0.511869860 0.316154500 0.466183260
0.506532740 0.169946770 0.264076980
0.506589420 0.247220760 0.205352780
0.495424880 0.245957200 0.321474880
0.594738850 0.146714230 0.384330010
0.593266170 0.192687380 0.153718720
0.676312770 0.447424880 0.541532800
0.686007030 0.475793690 0.384226370
0.617765700 0.647002700 0.604960750
0.628920130 0.531947410 0.660027470
0.565087910 0.610112680 0.416610720
0.631874630 0.679741460 0.426991300
0.609607090 0.553267510 0.269326870
0.657533790 0.595178770 0.275088840
0.719463510 0.567453170 0.652509500
0.715034730 0.643839940 0.607414090
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)
0.34925151 0.55986253 0.42163882
0.36186794 0.45090783 0.56808682
0.45358013 0.54442871 0.41117381
0.59270252 0.32277629 0.31023320
0.52865872 0.36507002 0.46382629
0.51584377 0.22306276 0.26872571
0.33017317 0.52683153 0.53267357
0.40447449 0.60202138 0.41737225
0.22490819 0.51048578 0.55535163
0.16929787 0.42747665 0.67864820
0.22093317 0.36175837 0.52277715
0.58792144 0.35631761 0.42721749
0.57674146 0.23369238 0.29233793
0.65429895 0.47619620 0.46088161
0.64521856 0.58488601 0.59830755
0.61484135 0.61092671 0.40888978
0.33349054 0.58713718 0.60791631
0.27728617 0.50494810 0.52470416
0.40614131 0.64634824 0.51252670
0.40482049 0.65307122 0.32970752
0.61653730 0.30726647 0.49526483
0.61057595 0.43139299 0.43223356
0.59205805 0.19506010 0.38658249
0.60645434 0.19667387 0.21248039
0.20533113 0.43174698 0.58679037
0.22214487 0.37426718 0.40922661
0.12178671 0.47582399 0.67151315
0.63880532 0.55725674 0.48800658
0.62601398 0.59165286 0.29911295
0.69800591 0.60467318 0.63466598
0.34882495 0.51944935 0.37158866
0.32431358 0.59701836 0.39963064
0.35724470 0.61928434 0.59487947
0.35854053 0.40990745 0.51959605
0.34920032 0.43285091 0.63259718
0.39758096 0.46190275 0.57636695
0.48536975 0.57205538 0.41039503
0.45218231 0.51382251 0.35022004
0.45454768 0.51023591 0.46860058
0.43132662 0.67576164 0.52281043
0.43315487 0.66169187 0.30084821
0.21920347 0.55616218 0.63333470
0.19946286 0.53707939 0.47761460
0.15642535 0.35576939 0.68679549
0.19234859 0.45181661 0.76053929
0.26685609 0.34008949 0.54771113
0.18780006 0.30836956 0.54312541
0.24859885 0.39817208 0.38125724
0.19365670 0.38484697 0.37520768
0.12160545 0.52342353 0.69522634
0.09912541 0.46983755 0.62170387
0.57328133 0.35453443 0.26429158
0.62802789 0.32790025 0.29064976
0.61500144 0.26012102 0.47774179
0.50952437 0.39805407 0.41928547
0.52743332 0.38650639 0.53136999
0.51186986 0.31615450 0.46618326
0.50653274 0.16994677 0.26407698
0.50658942 0.24722076 0.20535278
0.49542488 0.24595720 0.32147488
0.59473885 0.14671423 0.38433001
0.59326617 0.19268738 0.15371872
0.67631277 0.44742488 0.54153280
0.68600703 0.47579369 0.38422637
0.61776570 0.64700270 0.60496075
0.62892013 0.53194741 0.66002747
0.56508791 0.61011268 0.41661072
0.63187463 0.67974146 0.42699130
0.60960709 0.55326751 0.26932687
0.65753379 0.59517877 0.27508884
0.71946351 0.56745317 0.65250950
0.71503473 0.64383994 0.60741409
position of ions in cartesian coordinates (Angst):
10.47754530 11.19725060 6.32458230
10.85603820 9.01815660 8.52130230
13.60740390 10.88857420 6.16760715
17.78107560 6.45552580 4.65349800
15.85976160 7.30140040 6.95739435
15.47531310 4.46125520 4.03088565
9.90519510 10.53663060 7.99010355
12.13423470 12.04042760 6.26058375
6.74724570 10.20971560 8.33027445
5.07893610 8.54953300 10.17972300
6.62799510 7.23516740 7.84165725
17.63764320 7.12635220 6.40826235
17.30224380 4.67384760 4.38506895
19.62896850 9.52392400 6.91322415
19.35655680 11.69772020 8.97461325
18.44524050 12.21853420 6.13334670
10.00471620 11.74274360 9.11874465
8.31858510 10.09896200 7.87056240
12.18423930 12.92696480 7.68790050
12.14461470 13.06142440 4.94561280
18.49611900 6.14532940 7.42897245
18.31727850 8.62785980 6.48350340
17.76174150 3.90120200 5.79873735
18.19363020 3.93347740 3.18720585
6.15993390 8.63493960 8.80185555
6.66434610 7.48534360 6.13839915
3.65360130 9.51647980 10.07269725
19.16415960 11.14513480 7.32009870
18.78041940 11.83305720 4.48669425
20.94017730 12.09346360 9.51998970
10.46474850 10.38898700 5.57382990
9.72940740 11.94036720 5.99445960
10.71734100 12.38568680 8.92319205
10.75621590 8.19814900 7.79394075
10.47600960 8.65701820 9.48895770
11.92742880 9.23805500 8.64550425
14.56109250 11.44110760 6.15592545
13.56546930 10.27645020 5.25330060
13.63643040 10.20471820 7.02900870
12.93979860 13.51523280 7.84215645
12.99464610 13.23383740 4.51272315
6.57610410 11.12324360 9.50002050
5.98388580 10.74158780 7.16421900
4.69276050 7.11538780 10.30193235
5.77045770 9.03633220 11.40808935
8.00568270 6.80178980 8.21566695
5.63400180 6.16739120 8.14688115
7.45796550 7.96344160 5.71885860
5.80970100 7.69693940 5.62811520
3.64816350 10.46847060 10.42839510
2.97376230 9.39675100 9.32555805
17.19843990 7.09068860 3.96437370
18.84083670 6.55800500 4.35974640
18.45004320 5.20242040 7.16612685
15.28573110 7.96108140 6.28928205
15.82299960 7.73012780 7.97054985
15.35609580 6.32309000 6.99274890
15.19598220 3.39893540 3.96115470
15.19768260 4.94441520 3.08029170
14.86274640 4.91914400 4.82212320
17.84216550 2.93428460 5.76495015
17.79798510 3.85374760 2.30578080
20.28938310 8.94849760 8.12299200
20.58021090 9.51587380 5.76339555
18.53297100 12.94005400 9.07441125
18.86760390 10.63894820 9.90041205
16.95263730 12.20225360 6.24916080
18.95623890 13.59482920 6.40486950
18.28821270 11.06535020 4.03990305
19.72601370 11.90357540 4.12633260
21.58390530 11.34906340 9.78764250
21.45104190 12.87679880 9.11121135
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2385
Maximum index for augmentation-charges 4252 (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) : 0.1616756E+04 (-0.4227521E+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 = 14261.57297438
-Hartree energ DENC = -19780.14309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60641194
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02143319
eigenvalues EBANDS = -934.10877237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.75603601 eV
energy without entropy = 1616.77746920 energy(sigma->0) = 1616.76318040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320566E+04 (-0.1243390E+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 = 14261.57297438
-Hartree energ DENC = -19780.14309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60641194
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05098984
eigenvalues EBANDS = -2254.74671510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.19051632 eV
energy without entropy = 296.13952647 energy(sigma->0) = 296.17351970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542573E+03 (-0.6506998E+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 = 14261.57297438
-Hartree energ DENC = -19780.14309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60641194
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01624271
eigenvalues EBANDS = -2908.96922608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06674179 eV
energy without entropy = -358.08298450 energy(sigma->0) = -358.07215603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545323E+02 (-0.7515006E+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 = 14261.57297438
-Hartree energ DENC = -19780.14309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60641194
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043628
eigenvalues EBANDS = -2984.43665235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51997451 eV
energy without entropy = -433.55041078 energy(sigma->0) = -433.53011993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710709E+01 (-0.1707838E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2946782 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -19780.14309694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60641194
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063595
eigenvalues EBANDS = -2986.14756101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23068349 eV
energy without entropy = -435.26131944 energy(sigma->0) = -435.24089547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608316E+02 (-0.1504479E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3965750 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21211E+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 = 14261.57297438
-Hartree energ DENC = -20207.14386555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95679074
PAW double counting = 10126.75913654 -9981.27718879
entropy T*S EENTRO = 0.04211662
eigenvalues EBANDS = -2533.29919228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14752273 eV
energy without entropy = -389.18963935 energy(sigma->0) = -389.16156160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529026E+01 (-0.1238800E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1027890 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20347.34343865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17839066
PAW double counting = 15032.01358042 -14887.25056949
entropy T*S EENTRO = 0.04314847
eigenvalues EBANDS = -2397.07428847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61849707 eV
energy without entropy = -385.66164554 energy(sigma->0) = -385.63287990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1457177E+01 (-0.2351747E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1979754 magnetization
Broyden mixing:
rms(total) = 0.42850E+00 rms(broyden)= 0.42844E+00
rms(prec ) = 0.44708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2763 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20418.38328127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19488899
PAW double counting = 17256.35921111 -17111.80767862
entropy T*S EENTRO = 0.02793052
eigenvalues EBANDS = -2328.36707113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16132042 eV
energy without entropy = -384.18925094 energy(sigma->0) = -384.17063059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5728480E+00 (-0.6232508E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1691003 magnetization
Broyden mixing:
rms(total) = 0.10761E+00 rms(broyden)= 0.10747E+00
rms(prec ) = 0.12707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
2.2824 1.0037 1.0037 1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20499.18569092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41325224
PAW double counting = 18937.19321761 -18792.94376264
entropy T*S EENTRO = 0.03736944
eigenvalues EBANDS = -2250.91753816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58847246 eV
energy without entropy = -383.62584190 energy(sigma->0) = -383.60092894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4187804E-01 (-0.3827388E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1564019 magnetization
Broyden mixing:
rms(total) = 0.11135E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.12966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.2611 1.3278 1.0236 1.0236 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20518.36156179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93755152
PAW double counting = 18996.34488915 -18852.05258401
entropy T*S EENTRO = 0.03990096
eigenvalues EBANDS = -2232.26947023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54659442 eV
energy without entropy = -383.58649538 energy(sigma->0) = -383.55989474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2942997E-01 (-0.2391563E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1553940 magnetization
Broyden mixing:
rms(total) = 0.73363E-01 rms(broyden)= 0.73010E-01
rms(prec ) = 0.87566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.2616 1.3610 1.0203 1.0203 0.8285 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20526.39100732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10172774
PAW double counting = 18998.36768353 -18854.04050744
entropy T*S EENTRO = 0.04475057
eigenvalues EBANDS = -2224.41449152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51716445 eV
energy without entropy = -383.56191502 energy(sigma->0) = -383.53208131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1308399E-01 (-0.4433886E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1547418 magnetization
Broyden mixing:
rms(total) = 0.50384E-01 rms(broyden)= 0.50315E-01
rms(prec ) = 0.65082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.2699 2.2699 1.1121 1.1121 0.7170 0.7170 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20534.94178186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27214920
PAW double counting = 19002.45975104 -18858.10156026
entropy T*S EENTRO = 0.04297021
eigenvalues EBANDS = -2216.05028878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50408046 eV
energy without entropy = -383.54705067 energy(sigma->0) = -383.51840386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1545166E-01 (-0.8879756E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1551653 magnetization
Broyden mixing:
rms(total) = 0.54625E-01 rms(broyden)= 0.54404E-01
rms(prec ) = 0.64314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.4043 2.4043 1.1228 1.1228 0.8653 0.8653 0.3644 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20555.24487370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62885689
PAW double counting = 18977.24397973 -18832.81273297
entropy T*S EENTRO = 0.04244584
eigenvalues EBANDS = -2196.16098457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48862880 eV
energy without entropy = -383.53107464 energy(sigma->0) = -383.50277742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4656242E-02 (-0.4297777E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1525990 magnetization
Broyden mixing:
rms(total) = 0.25766E-01 rms(broyden)= 0.25572E-01
rms(prec ) = 0.35330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.7774 2.6773 1.0125 1.0125 1.0131 1.0131 0.6808 0.4188 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20563.23242774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77873289
PAW double counting = 18977.33067631 -18832.88875319
entropy T*S EENTRO = 0.04154242
eigenvalues EBANDS = -2188.32842323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48397256 eV
energy without entropy = -383.52551498 energy(sigma->0) = -383.49782004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3730766E-02 (-0.7546349E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1508783 magnetization
Broyden mixing:
rms(total) = 0.21202E-01 rms(broyden)= 0.21105E-01
rms(prec ) = 0.27760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
3.1652 2.5190 1.0862 1.0862 1.1504 1.1504 0.9985 0.4861 0.4861 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20574.65991915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95172327
PAW double counting = 18956.54067722 -18812.07759445
entropy T*S EENTRO = 0.04170279
eigenvalues EBANDS = -2177.09897298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48770333 eV
energy without entropy = -383.52940612 energy(sigma->0) = -383.50160426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1013311E-01 (-0.4155516E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1495014 magnetization
Broyden mixing:
rms(total) = 0.12550E-01 rms(broyden)= 0.12507E-01
rms(prec ) = 0.17831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
3.7277 2.4909 1.8034 1.0165 1.0165 1.1603 1.1603 0.9443 0.4863 0.4863
0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20581.94247929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02431140
PAW double counting = 18945.29371854 -18800.82596677
entropy T*S EENTRO = 0.04024942
eigenvalues EBANDS = -2169.90234972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49783644 eV
energy without entropy = -383.53808586 energy(sigma->0) = -383.51125291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1445905E-01 (-0.5657003E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1490089 magnetization
Broyden mixing:
rms(total) = 0.11949E-01 rms(broyden)= 0.11894E-01
rms(prec ) = 0.14621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
4.5901 2.4734 2.3256 1.0206 1.0206 1.1239 1.1239 0.9635 0.9635 0.4774
0.4774 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20590.50398143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09207746
PAW double counting = 18928.48173644 -18784.01131534
entropy T*S EENTRO = 0.04056001
eigenvalues EBANDS = -2161.42605261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51229549 eV
energy without entropy = -383.55285550 energy(sigma->0) = -383.52581549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8893963E-02 (-0.2487805E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1488483 magnetization
Broyden mixing:
rms(total) = 0.56706E-02 rms(broyden)= 0.56498E-02
rms(prec ) = 0.73590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
5.0317 2.5279 2.3753 1.0546 1.0546 1.1515 1.1145 1.1145 0.8510 0.8510
0.4763 0.4763 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20595.05865855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11669758
PAW double counting = 18923.41885682 -18778.94710030
entropy T*S EENTRO = 0.03988244
eigenvalues EBANDS = -2156.90554742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52118945 eV
energy without entropy = -383.56107189 energy(sigma->0) = -383.53448360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7429832E-02 (-0.5305679E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1489842 magnetization
Broyden mixing:
rms(total) = 0.44887E-02 rms(broyden)= 0.44861E-02
rms(prec ) = 0.55944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
5.5455 2.5868 2.5868 1.5179 1.5179 1.1542 1.0118 1.0118 0.9327 0.9327
0.7761 0.4772 0.4772 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20596.82922162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11490167
PAW double counting = 18924.98163481 -18780.50902808
entropy T*S EENTRO = 0.03982271
eigenvalues EBANDS = -2155.14140876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52861928 eV
energy without entropy = -383.56844199 energy(sigma->0) = -383.54189352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8540095E-02 (-0.5296438E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488377 magnetization
Broyden mixing:
rms(total) = 0.22809E-02 rms(broyden)= 0.22773E-02
rms(prec ) = 0.30090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
6.6428 3.0247 2.3278 2.0350 1.2521 1.2521 1.0336 1.0336 0.8952 0.8952
0.8607 0.8607 0.4771 0.4771 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20598.31454649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10997083
PAW double counting = 18933.27242469 -18788.79924508
entropy T*S EENTRO = 0.03983809
eigenvalues EBANDS = -2153.66028140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53715938 eV
energy without entropy = -383.57699747 energy(sigma->0) = -383.55043874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2999748E-02 (-0.1086199E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488290 magnetization
Broyden mixing:
rms(total) = 0.17805E-02 rms(broyden)= 0.17790E-02
rms(prec ) = 0.22783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
7.2141 3.3766 2.1981 2.1981 1.3909 1.3909 1.1329 1.1329 0.9549 0.9549
0.9599 0.9599 0.8007 0.4772 0.4772 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20598.93417121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10597291
PAW double counting = 18933.17600090 -18788.70161431
entropy T*S EENTRO = 0.03973240
eigenvalues EBANDS = -2153.04075980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54015913 eV
energy without entropy = -383.57989153 energy(sigma->0) = -383.55340326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3343426E-02 (-0.2020426E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488730 magnetization
Broyden mixing:
rms(total) = 0.99351E-03 rms(broyden)= 0.99290E-03
rms(prec ) = 0.12990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
7.5530 3.8213 2.3318 2.3318 1.2783 1.2783 1.2380 0.9557 0.9557 1.0590
1.0590 1.0088 1.0088 0.8236 0.4771 0.4771 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.16079141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09921047
PAW double counting = 18933.91553391 -18789.44073341
entropy T*S EENTRO = 0.03966504
eigenvalues EBANDS = -2152.81106713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54350255 eV
energy without entropy = -383.58316759 energy(sigma->0) = -383.55672423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1367261E-02 (-0.5699279E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487629 magnetization
Broyden mixing:
rms(total) = 0.78170E-03 rms(broyden)= 0.78129E-03
rms(prec ) = 0.97052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
7.9846 4.2224 2.4882 2.4882 1.4704 1.4704 1.3601 1.3601 1.0498 1.0498
0.9461 0.9461 0.9881 0.8212 0.8212 0.4772 0.4772 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.25704899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09788436
PAW double counting = 18935.32502517 -18790.85047368
entropy T*S EENTRO = 0.03963706
eigenvalues EBANDS = -2152.71457373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54486981 eV
energy without entropy = -383.58450688 energy(sigma->0) = -383.55808217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8899283E-03 (-0.5172508E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487373 magnetization
Broyden mixing:
rms(total) = 0.67506E-03 rms(broyden)= 0.67408E-03
rms(prec ) = 0.76029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
8.1748 4.8405 2.5241 2.5241 1.8283 1.1821 1.1821 1.3447 1.3447 1.0421
1.0421 0.9414 0.9414 0.9056 0.9056 0.8273 0.4772 0.4772 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.27598643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09593145
PAW double counting = 18935.02171877 -18790.54708355
entropy T*S EENTRO = 0.03965205
eigenvalues EBANDS = -2152.69467201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54575974 eV
energy without entropy = -383.58541179 energy(sigma->0) = -383.55897709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2841750E-03 (-0.7914860E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487269 magnetization
Broyden mixing:
rms(total) = 0.37615E-03 rms(broyden)= 0.37588E-03
rms(prec ) = 0.45026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
8.5806 5.1015 2.6911 2.6911 1.9763 1.3102 1.3102 1.5122 1.1813 1.1813
0.9507 0.9507 1.0367 1.0367 0.3320 0.4772 0.4772 0.9378 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28186566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09577080
PAW double counting = 18934.78390411 -18790.30941757
entropy T*S EENTRO = 0.03964625
eigenvalues EBANDS = -2152.68876182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54604392 eV
energy without entropy = -383.58569016 energy(sigma->0) = -383.55925933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2163961E-03 (-0.1631184E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487330 magnetization
Broyden mixing:
rms(total) = 0.43385E-03 rms(broyden)= 0.43345E-03
rms(prec ) = 0.47162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
8.5934 5.4116 2.9866 2.5630 1.8166 1.8166 1.0884 1.0884 1.2290 1.2290
1.0400 1.0400 0.9395 0.9395 1.0802 0.3320 0.4772 0.4772 0.8621 0.8621
0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28365950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09530892
PAW double counting = 18934.01201891 -18789.53749327
entropy T*S EENTRO = 0.03963755
eigenvalues EBANDS = -2152.68675290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54626031 eV
energy without entropy = -383.58589787 energy(sigma->0) = -383.55947283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6129196E-04 (-0.2128955E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487371 magnetization
Broyden mixing:
rms(total) = 0.21256E-03 rms(broyden)= 0.21252E-03
rms(prec ) = 0.24927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
8.7311 5.5841 3.1821 2.4999 2.1226 1.7261 1.1806 1.1806 1.5485 1.3021
1.3021 0.9462 0.9462 1.0494 1.0494 0.3320 0.4772 0.4772 0.8608 0.8608
0.9252 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28250761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09536965
PAW double counting = 18934.04975330 -18789.57523490
entropy T*S EENTRO = 0.03963928
eigenvalues EBANDS = -2152.68802131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54632160 eV
energy without entropy = -383.58596089 energy(sigma->0) = -383.55953470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7207614E-04 (-0.7221659E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487098 magnetization
Broyden mixing:
rms(total) = 0.36943E-03 rms(broyden)= 0.36908E-03
rms(prec ) = 0.38781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
8.8196 5.8456 3.6273 2.5748 2.3420 2.3420 1.0631 1.0631 1.2162 1.2162
1.2284 1.2284 0.9421 0.9421 1.0478 1.0478 0.3320 0.4772 0.4772 0.9184
0.9184 0.8118 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28956554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09562541
PAW double counting = 18934.09772154 -18789.62329121
entropy T*S EENTRO = 0.03963660
eigenvalues EBANDS = -2152.68120045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54639368 eV
energy without entropy = -383.58603029 energy(sigma->0) = -383.55960588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3147638E-04 (-0.1440860E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487178 magnetization
Broyden mixing:
rms(total) = 0.27708E-03 rms(broyden)= 0.27699E-03
rms(prec ) = 0.28964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
8.8647 6.0751 3.8480 2.5985 2.5985 2.2717 1.3472 1.3472 1.0250 1.0250
1.2731 1.2731 0.9479 0.9479 1.0392 1.0392 0.3320 0.4772 0.4772 0.9553
0.9553 0.8268 0.8268 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28767382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09550896
PAW double counting = 18934.00425784 -18789.52978366
entropy T*S EENTRO = 0.03962834
eigenvalues EBANDS = -2152.68304281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54642516 eV
energy without entropy = -383.58605350 energy(sigma->0) = -383.55963461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1014881E-04 (-0.1632738E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487352 magnetization
Broyden mixing:
rms(total) = 0.80597E-04 rms(broyden)= 0.80245E-04
rms(prec ) = 0.91111E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
8.9307 6.1163 3.9531 2.6099 2.6099 2.1308 1.0423 1.0423 1.3340 1.3340
1.3693 1.2810 0.3320 0.4772 0.4772 1.0434 1.0434 0.9647 0.9647 0.9457
0.9457 0.9462 0.9462 0.8234 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28536961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09548508
PAW double counting = 18934.01388220 -18789.53939100
entropy T*S EENTRO = 0.03962425
eigenvalues EBANDS = -2152.68534619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54643531 eV
energy without entropy = -383.58605955 energy(sigma->0) = -383.55964339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6287442E-05 (-0.5739193E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1487352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.57297438
-Hartree energ DENC = -20599.28491116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09553405
PAW double counting = 18934.03272044 -18789.55824698
entropy T*S EENTRO = 0.03962375
eigenvalues EBANDS = -2152.68584167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54644159 eV
energy without entropy = -383.58606534 energy(sigma->0) = -383.55964951
--------------------------------------------------------------------------------------------------------
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 -57.6023 2 -57.5223 3 -57.9185 4 -57.7017 5 -57.6303
6 -58.0362 7 -93.1666 8 -93.4776 9 -93.2800 10 -92.9922
11 -92.9467 12 -93.2434 13 -93.6015 14 -93.2747 15 -93.0076
16 -93.1507 17 -79.4701 18 -79.9066 19 -80.4065 20 -80.1690
21 -79.5624 22 -79.9156 23 -80.5180 24 -80.2936 25 -72.1543
26 -72.3395 27 -72.4811 28 -72.1341 29 -72.6213 30 -72.3859
31 -41.7064 32 -41.6259 33 -43.5343 34 -41.3331 35 -41.2794
36 -41.3655 37 -41.7114 38 -41.7277 39 -41.6805 40 -44.7654
41 -44.5991 42 -40.0395 43 -39.9413 44 -39.9970 45 -39.9900
46 -39.9040 47 -39.9826 48 -43.0545 49 -43.0673 50 -43.1786
51 -43.1896 52 -41.8284 53 -41.7318 54 -43.6339 55 -41.4559
56 -41.3912 57 -41.4677 58 -41.8205 59 -41.8708 60 -41.8033
61 -44.8282 62 -44.7259 63 -40.0432 64 -40.0036 65 -40.0754
66 -40.0505 67 -40.0949 68 -40.1305 69 -43.3390 70 -43.3361
71 -43.0842 72 -43.0898
E-fermi : -5.3294 XC(G=0): -1.0456 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0776 2.00000
2 -24.9225 2.00000
3 -24.5109 2.00000
4 -24.4199 2.00000
5 -24.2574 2.00000
6 -24.2007 2.00000
7 -23.7300 2.00000
8 -23.6763 2.00000
9 -20.8190 2.00000
10 -20.6662 2.00000
11 -20.5304 2.00000
12 -20.4821 2.00000
13 -19.7826 2.00000
14 -19.7151 2.00000
15 -17.3283 2.00000
16 -17.2154 2.00000
17 -16.8314 2.00000
18 -16.7324 2.00000
19 -16.4338 2.00000
20 -16.3466 2.00000
21 -13.7421 2.00000
22 -13.7308 2.00000
23 -13.4613 2.00000
24 -13.3348 2.00000
25 -12.9992 2.00000
26 -12.9583 2.00000
27 -12.5453 2.00000
28 -12.4188 2.00000
29 -12.4041 2.00000
30 -12.3245 2.00000
31 -11.8190 2.00000
32 -11.7503 2.00000
33 -11.7252 2.00000
34 -11.5957 2.00000
35 -11.4973 2.00000
36 -11.4662 2.00000
37 -10.7120 2.00000
38 -10.6249 2.00000
39 -10.3187 2.00000
40 -10.2176 2.00000
41 -10.0329 2.00000
42 -9.9787 2.00000
43 -9.8847 2.00000
44 -9.8030 2.00000
45 -9.7958 2.00000
46 -9.7703 2.00000
47 -9.7020 2.00000
48 -9.6173 2.00000
49 -9.5563 2.00000
50 -9.4977 2.00000
51 -9.3689 2.00000
52 -9.3260 2.00000
53 -9.2851 2.00000
54 -9.1729 2.00000
55 -9.1643 2.00000
56 -9.1030 2.00000
57 -8.8419 2.00000
58 -8.8020 2.00000
59 -8.7444 2.00000
60 -8.7071 2.00000
61 -8.6295 2.00000
62 -8.4805 2.00000
63 -8.3065 2.00000
64 -8.2506 2.00000
65 -8.2151 2.00000
66 -8.1408 2.00000
67 -8.0259 2.00000
68 -8.0211 2.00000
69 -7.8606 2.00000
70 -7.7853 2.00000
71 -7.7333 2.00000
72 -7.5523 2.00000
73 -7.4809 2.00000
74 -7.3869 2.00000
75 -7.3165 2.00000
76 -7.2435 2.00000
77 -7.2019 2.00000
78 -7.1160 2.00000
79 -7.0874 2.00000
80 -7.0104 2.00000
81 -6.8800 2.00000
82 -6.8423 2.00000
83 -6.7194 2.00000
84 -6.6702 2.00000
85 -6.2515 2.00000
86 -6.2446 2.00000
87 -6.0460 2.00000
88 -6.0252 2.00001
89 -5.8036 2.00404
90 -5.5560 2.06799
91 -5.5116 2.02648
92 -5.4643 1.90148
93 -0.9346 -0.00000
94 -0.7456 -0.00000
95 -0.5280 -0.00000
96 -0.4605 -0.00000
97 -0.2946 -0.00000
98 -0.2712 -0.00000
99 -0.1178 -0.00000
100 -0.0631 -0.00000
101 0.0332 0.00000
102 0.1946 0.00000
103 0.2240 0.00000
104 0.2439 0.00000
105 0.2929 0.00000
106 0.3484 0.00000
107 0.3921 0.00000
108 0.4307 0.00000
109 0.4654 0.00000
110 0.4760 0.00000
111 0.5226 0.00000
112 0.5846 0.00000
113 0.5997 0.00000
114 0.6599 0.00000
115 0.7058 0.00000
116 0.7141 0.00000
117 0.7410 0.00000
118 0.7708 0.00000
119 0.8013 0.00000
120 0.8238 0.00000
121 0.8505 0.00000
122 0.8728 0.00000
123 0.9179 0.00000
124 0.9219 0.00000
125 0.9913 0.00000
126 1.0147 0.00000
127 1.0599 0.00000
128 1.0659 0.00000
129 1.0864 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 -0.001 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 8.440
-0.001 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 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 2997.84229 5397.54726 5866.17098 961.80524 1029.16586 -825.38104
Hartree 5087.62611 7419.68779 8091.95999 728.20266 866.57587 -786.65067
E(xc) -724.01905 -723.56774 -724.02734 0.72169 0.40443 0.00771
Local -10066.17354-14779.61075-15962.68256 -1647.39343 -1882.72035 1624.58494
n-local -63.44557 -63.57387 -66.48588 0.25946 0.50052 1.19003
augment 10.07394 9.31396 11.93358 -2.13634 -0.59537 -0.50092
Kinetic 2734.00334 2716.17199 2758.90599 -41.24138 -13.04526 -13.15696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3297461 -11.2686057 -11.4624995 0.2178961 0.2856992 0.0930892
in kB -2.0169180 -2.0060338 -2.0405508 0.0387898 0.0508601 0.0165717
external PRESSURE = -2.0211675 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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-.209E+02 0.125E+03 -.139E+02 0.217E+02 -.134E+03 0.138E+02 -.776E+00 0.825E+01 0.908E-01 -.108E-04 0.713E-04 0.537E-04
0.167E+02 0.293E+02 0.111E+03 -.198E+02 -.301E+02 -.118E+03 0.317E+01 0.805E+00 0.763E+01 -.104E-03 0.772E-05 -.170E-03
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.207E-04 0.103E-04 -.157E-04
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.238E+01 -.357E+02 -.197E+01 0.203E-01 0.237E+01 -.234E-04 0.330E-04 -.221E-05
0.119E+02 -.501E+02 -.262E+02 -.136E+02 0.527E+02 0.264E+02 0.168E+01 -.255E+01 -.271E+00 -.891E-05 -.287E-04 -.444E-04
0.278E+01 0.150E+02 -.515E+02 -.382E+01 -.172E+02 0.534E+02 0.103E+01 0.219E+01 -.195E+01 -.179E-04 -.338E-05 -.340E-04
0.264E+02 -.304E+02 0.112E+01 -.294E+02 0.304E+02 -.885E+00 0.299E+01 0.246E-01 -.244E+00 0.208E-04 -.501E-05 -.173E-04
-.226E+02 -.633E+02 0.651E+00 0.236E+02 0.662E+02 -.119E+00 -.103E+01 -.285E+01 -.545E+00 -.167E-04 -.495E-04 -.207E-04
0.210E+02 0.344E+02 0.651E+02 -.246E+02 -.399E+02 -.684E+02 0.357E+01 0.540E+01 0.324E+01 -.499E-04 -.356E-04 -.291E-04
-.886E+02 -.240E+02 0.530E+02 0.955E+02 0.246E+02 -.557E+02 -.675E+01 -.592E+00 0.264E+01 0.306E-04 0.339E-05 -.860E-05
-.774E+02 0.419E+02 -.377E+02 0.818E+02 -.470E+02 0.397E+02 -.448E+01 0.518E+01 -.198E+01 -.130E-03 0.781E-04 -.818E-04
-.664E+02 -.722E+02 0.137E+02 0.699E+02 0.776E+02 -.164E+02 -.354E+01 -.551E+01 0.275E+01 -.117E-03 -.129E-03 0.481E-05
-----------------------------------------------------------------------------------------------
-.431E+02 0.221E+02 0.926E+02 0.426E-13 -.583E-12 0.306E-12 0.431E+02 -.221E+02 -.926E+02 0.127E-02 0.130E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47755 11.19725 6.32458 0.012952 0.007394 -0.005684
10.85604 9.01816 8.52130 -0.000023 -0.001109 0.002046
13.60740 10.88857 6.16761 0.005496 -0.000961 -0.004800
17.78108 6.45553 4.65350 0.000878 0.000901 0.005302
15.85976 7.30140 6.95739 0.003300 -0.000802 0.005033
15.47531 4.46126 4.03089 0.001243 0.000160 0.002541
9.90520 10.53663 7.99010 0.012175 0.001743 0.002968
12.13423 12.04043 6.26058 -0.016836 0.000013 0.006812
6.74725 10.20972 8.33027 0.018332 -0.019152 -0.006062
5.07894 8.54953 10.17972 0.000845 0.008650 -0.001068
6.62800 7.23517 7.84166 -0.002276 0.009276 -0.000962
17.63764 7.12635 6.40826 -0.007051 0.010077 -0.007736
17.30224 4.67385 4.38507 -0.006563 0.003431 0.000820
19.62897 9.52392 6.91322 0.016255 0.003659 0.020677
19.35656 11.69772 8.97461 0.025101 0.023508 0.037012
18.44524 12.21853 6.13335 -0.019675 -0.017029 0.053098
10.00472 11.74274 9.11874 -0.018636 -0.019321 0.005712
8.31859 10.09896 7.87056 -0.032294 0.000628 0.002988
12.18424 12.92696 7.68790 -0.008408 -0.013088 -0.000575
12.14461 13.06142 4.94561 -0.012992 0.001265 0.017827
18.49612 6.14533 7.42897 0.000862 -0.014104 0.000512
18.31728 8.62786 6.48350 -0.013776 -0.010608 -0.006588
17.76174 3.90120 5.79874 0.005302 -0.001212 0.003991
18.19363 3.93348 3.18721 0.000176 -0.004275 -0.013499
6.15993 8.63494 8.80186 -0.000611 0.009548 -0.001687
6.66435 7.48534 6.13840 -0.012126 0.003375 -0.002359
3.65360 9.51648 10.07270 -0.003798 -0.006483 -0.007240
19.16416 11.14513 7.32010 -0.028857 0.002316 -0.094369
18.78042 11.83306 4.48669 -0.086310 0.029965 0.111982
20.94018 12.09346 9.51999 0.157100 0.036340 0.003016
10.46475 10.38899 5.57383 -0.001459 -0.005286 -0.002599
9.72941 11.94037 5.99446 -0.003517 -0.005426 0.000410
10.71734 12.38569 8.92319 0.016171 0.011734 -0.007081
10.75622 8.19815 7.79394 0.000045 -0.003485 0.001525
10.47601 8.65702 9.48896 0.001701 -0.002042 0.000871
11.92743 9.23806 8.64550 -0.004648 0.000240 -0.001140
14.56109 11.44111 6.15593 -0.000781 0.000922 0.002251
13.56547 10.27645 5.25330 0.003048 -0.002873 -0.002119
13.63643 10.20472 7.02901 -0.002936 0.003591 -0.000422
12.93980 13.51523 7.84216 0.005935 0.010054 -0.000070
12.99465 13.23384 4.51272 0.011911 0.002567 -0.011540
6.57610 11.12324 9.50002 -0.002399 0.002315 0.001535
5.98389 10.74159 7.16422 -0.005245 0.002830 -0.006184
4.69276 7.11539 10.30193 0.000175 -0.001851 0.004489
5.77046 9.03633 11.40809 0.002291 0.002876 0.000868
8.00568 6.80179 8.21567 0.002040 -0.003252 -0.004294
5.63400 6.16739 8.14688 -0.001915 -0.004509 -0.001695
7.45797 7.96344 5.71886 0.001317 0.004319 -0.004563
5.80970 7.69694 5.62812 0.008034 0.002958 0.001676
3.64816 10.46847 10.42840 0.001955 0.006708 -0.000700
2.97376 9.39675 9.32556 0.010513 0.004110 0.013251
17.19844 7.09069 3.96437 -0.000510 0.002440 -0.002085
18.84084 6.55800 4.35975 0.003063 0.000320 -0.001618
18.45004 5.20242 7.16613 0.001660 0.012055 0.001680
15.28573 7.96108 6.28928 -0.002847 0.006499 -0.003123
15.82300 7.73013 7.97055 -0.001691 -0.000441 -0.004139
15.35610 6.32309 6.99275 -0.000736 0.003888 -0.004728
15.19598 3.39894 3.96115 0.003476 -0.002878 0.002964
15.19768 4.94442 3.08029 -0.002502 -0.002840 0.004110
14.86275 4.91914 4.82212 0.000374 -0.003694 0.002973
17.84217 2.93428 5.76495 0.007770 0.003857 -0.002080
17.79799 3.85375 2.30578 0.005623 0.002924 0.008342
20.28938 8.94850 8.12299 0.000982 0.000149 -0.005668
20.58021 9.51587 5.76340 0.000304 0.001874 -0.006580
18.53297 12.94005 9.07441 -0.006220 -0.000074 -0.010438
18.86760 10.63895 9.90041 -0.010441 -0.020369 -0.000213
16.95264 12.20225 6.24916 0.018020 0.004236 -0.006463
18.95624 13.59483 6.40487 0.000721 -0.003505 -0.013538
18.28821 11.06535 4.03990 -0.050960 -0.055215 -0.048180
19.72601 11.90358 4.12633 0.135740 0.007338 -0.052719
21.58391 11.34906 9.78764 -0.067556 0.070320 -0.027754
21.45104 12.87680 9.11121 -0.066288 -0.097488 0.055075
-----------------------------------------------------------------------------------
total drift: 0.002187 0.025481 0.005576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5464415937 eV
energy without entropy= -383.5860653397 energy(sigma->0) = -383.55964951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.504 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 0.316 1.947
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
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 0.983 0.239 1.900
16 0.679 0.978 0.237 1.894
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
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 2.199 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 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 0.152 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 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 295.833
User time (sec): 291.098
System time (sec): 4.735
Elapsed time (sec): 296.130
Maximum memory used (kb): 2855484.
Average memory used (kb): N/A
Minor page faults: 239430
Major page faults: 0
Voluntary context switches: 4650