./iterations/neb0_image02_iter28_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 02:20:50
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.320 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.68
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.320- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.492 0.392- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.426 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.10
54 0.540 0.664 0.376- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.300 0.185- 30 1.02
72 0.545 0.241 0.192- 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)
0.360050260 0.551415700 0.413672250
0.355627760 0.439599280 0.559043780
0.452875760 0.481941690 0.394720700
0.630774150 0.641156630 0.349321820
0.598683070 0.546762590 0.501612270
0.643330490 0.746713410 0.502986080
0.336713050 0.524820210 0.524361500
0.421657450 0.562220910 0.409388780
0.231355170 0.527557000 0.558537210
0.189246480 0.441218580 0.700240480
0.212157550 0.381890860 0.517697790
0.587671190 0.578698060 0.386696330
0.625120570 0.729678010 0.385831310
0.582090040 0.453865510 0.246536350
0.551001860 0.319519370 0.313263070
0.649204400 0.350465990 0.314954150
0.349877480 0.581586320 0.600300540
0.281743040 0.523025550 0.517211070
0.434629990 0.597181430 0.508237340
0.434736130 0.613618920 0.326316500
0.537445330 0.614571070 0.381157440
0.588343660 0.514204400 0.319531530
0.570283370 0.744481610 0.374343720
0.652914210 0.779035970 0.315979110
0.211690610 0.449558230 0.592795290
0.206118310 0.403155100 0.407299340
0.138792950 0.480207750 0.720459160
0.594549650 0.375713210 0.289650920
0.690179750 0.396669810 0.263836980
0.527045330 0.276273910 0.226151660
0.350048100 0.515677700 0.361359000
0.344447840 0.599767740 0.396647890
0.379752590 0.599928250 0.590768770
0.346915180 0.401028380 0.509693610
0.339892710 0.425770600 0.622732200
0.391962830 0.438357080 0.569044130
0.488946740 0.491516970 0.391644180
0.443301730 0.457643980 0.331737330
0.446685520 0.446404660 0.449222700
0.465386420 0.611720080 0.514402700
0.466739680 0.616020790 0.315108960
0.229666830 0.571856640 0.638792060
0.202464800 0.555767600 0.486900900
0.182558050 0.368116020 0.714507840
0.220774550 0.470434540 0.766319710
0.255445310 0.345269200 0.523487700
0.174566330 0.337244980 0.544325320
0.233129620 0.417728860 0.371260680
0.178121360 0.426499010 0.385084320
0.138012780 0.529830040 0.735380390
0.110764720 0.466460480 0.686898100
0.664171060 0.622837110 0.368092920
0.630018590 0.641985820 0.275683960
0.539874060 0.663634600 0.376499880
0.630803410 0.520211100 0.504433670
0.572580590 0.511249180 0.522008150
0.599602350 0.587327640 0.551175010
0.638073550 0.799490950 0.521192020
0.678925190 0.735310600 0.512367160
0.624344450 0.716177370 0.550765360
0.559855350 0.790337310 0.371449520
0.670817340 0.814723510 0.341058480
0.534430180 0.451836800 0.217879000
0.611318150 0.469934780 0.169119240
0.570920540 0.268714730 0.374338370
0.514172400 0.357334940 0.356467700
0.658435390 0.356548050 0.412474020
0.653003520 0.279047750 0.286855900
0.703526360 0.437428100 0.294129050
0.693192310 0.399579970 0.196449080
0.504858550 0.299522320 0.185337980
0.544506220 0.240852960 0.192322210
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)
0.36005026 0.55141570 0.41367225
0.35562776 0.43959928 0.55904378
0.45287576 0.48194169 0.39472070
0.63077415 0.64115663 0.34932182
0.59868307 0.54676259 0.50161227
0.64333049 0.74671341 0.50298608
0.33671305 0.52482021 0.52436150
0.42165745 0.56222091 0.40938878
0.23135517 0.52755700 0.55853721
0.18924648 0.44121858 0.70024048
0.21215755 0.38189086 0.51769779
0.58767119 0.57869806 0.38669633
0.62512057 0.72967801 0.38583131
0.58209004 0.45386551 0.24653635
0.55100186 0.31951937 0.31326307
0.64920440 0.35046599 0.31495415
0.34987748 0.58158632 0.60030054
0.28174304 0.52302555 0.51721107
0.43462999 0.59718143 0.50823734
0.43473613 0.61361892 0.32631650
0.53744533 0.61457107 0.38115744
0.58834366 0.51420440 0.31953153
0.57028337 0.74448161 0.37434372
0.65291421 0.77903597 0.31597911
0.21169061 0.44955823 0.59279529
0.20611831 0.40315510 0.40729934
0.13879295 0.48020775 0.72045916
0.59454965 0.37571321 0.28965092
0.69017975 0.39666981 0.26383698
0.52704533 0.27627391 0.22615166
0.35004810 0.51567770 0.36135900
0.34444784 0.59976774 0.39664789
0.37975259 0.59992825 0.59076877
0.34691518 0.40102838 0.50969361
0.33989271 0.42577060 0.62273220
0.39196283 0.43835708 0.56904413
0.48894674 0.49151697 0.39164418
0.44330173 0.45764398 0.33173733
0.44668552 0.44640466 0.44922270
0.46538642 0.61172008 0.51440270
0.46673968 0.61602079 0.31510896
0.22966683 0.57185664 0.63879206
0.20246480 0.55576760 0.48690090
0.18255805 0.36811602 0.71450784
0.22077455 0.47043454 0.76631971
0.25544531 0.34526920 0.52348770
0.17456633 0.33724498 0.54432532
0.23312962 0.41772886 0.37126068
0.17812136 0.42649901 0.38508432
0.13801278 0.52983004 0.73538039
0.11076472 0.46646048 0.68689810
0.66417106 0.62283711 0.36809292
0.63001859 0.64198582 0.27568396
0.53987406 0.66363460 0.37649988
0.63080341 0.52021110 0.50443367
0.57258059 0.51124918 0.52200815
0.59960235 0.58732764 0.55117501
0.63807355 0.79949095 0.52119202
0.67892519 0.73531060 0.51236716
0.62434445 0.71617737 0.55076536
0.55985535 0.79033731 0.37144952
0.67081734 0.81472351 0.34105848
0.53443018 0.45183680 0.21787900
0.61131815 0.46993478 0.16911924
0.57092054 0.26871473 0.37433837
0.51417240 0.35733494 0.35646770
0.65843539 0.35654805 0.41247402
0.65300352 0.27904775 0.28685590
0.70352636 0.43742810 0.29412905
0.69319231 0.39957997 0.19644908
0.50485855 0.29952232 0.18533798
0.54450622 0.24085296 0.19232221
position of ions in cartesian coordinates (Angst):
10.80150780 11.02831400 6.20508375
10.66883280 8.79198560 8.38565670
13.58627280 9.63883380 5.92081050
18.92322450 12.82313260 5.23982730
17.96049210 10.93525180 7.52418405
19.29991470 14.93426820 7.54479120
10.10139150 10.49640420 7.86542250
12.64972350 11.24441820 6.14083170
6.94065510 10.55114000 8.37805815
5.67739440 8.82437160 10.50360720
6.36472650 7.63781720 7.76546685
17.63013570 11.57396120 5.80044495
18.75361710 14.59356020 5.78746965
17.46270120 9.07731020 3.69804525
16.53005580 6.39038740 4.69894605
19.47613200 7.00931980 4.72431225
10.49632440 11.63172640 9.00450810
8.45229120 10.46051100 7.75816605
13.03889970 11.94362860 7.62356010
13.04208390 12.27237840 4.89474750
16.12335990 12.29142140 5.71736160
17.65030980 10.28408800 4.79297295
17.10850110 14.88963220 5.61515580
19.58742630 15.58071940 4.73968665
6.35071830 8.99116460 8.89192935
6.18354930 8.06310200 6.10949010
4.16378850 9.60415500 10.80688740
17.83648950 7.51426420 4.34476380
20.70539250 7.93339620 3.95755470
15.81135990 5.52547820 3.39227490
10.50144300 10.31355400 5.42038500
10.33343520 11.99535480 5.94971835
11.39257770 11.99856500 8.86153155
10.40745540 8.02056760 7.64540415
10.19678130 8.51541200 9.34098300
11.75888490 8.76714160 8.53566195
14.66840220 9.83033940 5.87466270
13.29905190 9.15287960 4.97605995
13.40056560 8.92809320 6.73834050
13.96159260 12.23440160 7.71604050
14.00219040 12.32041580 4.72663440
6.89000490 11.43713280 9.58188090
6.07394400 11.11535200 7.30351350
5.47674150 7.36232040 10.71761760
6.62323650 9.40869080 11.49479565
7.66335930 6.90538400 7.85231550
5.23698990 6.74489960 8.16487980
6.99388860 8.35457720 5.56891020
5.34364080 8.52998020 5.77626480
4.14038340 10.59660080 11.03070585
3.32294160 9.32920960 10.30347150
19.92513180 12.45674220 5.52139380
18.90055770 12.83971640 4.13525940
16.19622180 13.27269200 5.64749820
18.92410230 10.40422200 7.56650505
17.17741770 10.22498360 7.83012225
17.98807050 11.74655280 8.26762515
19.14220650 15.98981900 7.81788030
20.36775570 14.70621200 7.68550740
18.73033350 14.32354740 8.26148040
16.79566050 15.80674620 5.57174280
20.12452020 16.29447020 5.11587720
16.03290540 9.03673600 3.26818500
18.33954450 9.39869560 2.53678860
17.12761620 5.37429460 5.61507555
15.42517200 7.14669880 5.34701550
19.75306170 7.13096100 6.18711030
19.59010560 5.58095500 4.30283850
21.10579080 8.74856200 4.41193575
20.79576930 7.99159940 2.94673620
15.14575650 5.99044640 2.78006970
16.33518660 4.81705920 2.88483315
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2384
Maximum index for augmentation-charges 4255 (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 : 322
total energy-change (2. order) : 0.1509881E+04 (-0.4352171E+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 = 15589.17433758
-Hartree energ DENC = -21107.30851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85563204
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00217451
eigenvalues EBANDS = -1041.68799109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.88123987 eV
energy without entropy = 1509.88341438 energy(sigma->0) = 1509.88196470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255515E+04 (-0.1178508E+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 = 15589.17433758
-Hartree energ DENC = -21107.30851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85563204
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03347129
eigenvalues EBANDS = -2297.23833097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.36654579 eV
energy without entropy = 254.33307449 energy(sigma->0) = 254.35538869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087733E+03 (-0.6047018E+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 = 15589.17433758
-Hartree energ DENC = -21107.30851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85563204
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01915157
eigenvalues EBANDS = -2905.99729189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.40673485 eV
energy without entropy = -354.42588642 energy(sigma->0) = -354.41311870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7880431E+02 (-0.7847638E+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 = 15589.17433758
-Hartree energ DENC = -21107.30851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85563204
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03371443
eigenvalues EBANDS = -2984.81616326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21104335 eV
energy without entropy = -433.24475779 energy(sigma->0) = -433.22228150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1860268E+01 (-0.1857147E+01)
number of electron 183.9999935 magnetization
augmentation part 8.2880914 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21107.30851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85563204
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394992
eigenvalues EBANDS = -2986.67666695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07131156 eV
energy without entropy = -435.10526148 energy(sigma->0) = -435.08262820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4586776E+02 (-0.1489402E+02)
number of electron 183.9999951 magnetization
augmentation part 6.4045904 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21533.28828005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16896843
PAW double counting = 10127.33264194 -9981.83881024
entropy T*S EENTRO = 0.04205369
eigenvalues EBANDS = -2535.03616772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20355075 eV
energy without entropy = -389.24560445 energy(sigma->0) = -389.21756865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3456611E+01 (-0.1250322E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1090319 magnetization
Broyden mixing:
rms(total) = 0.10367E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.10613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
1.2909 1.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21673.35172930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37865831
PAW double counting = 15048.46548021 -14903.70464643
entropy T*S EENTRO = 0.04598296
eigenvalues EBANDS = -2398.99672904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74694010 eV
energy without entropy = -385.79292306 energy(sigma->0) = -385.76226775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429959E+01 (-0.1836212E+00)
number of electron 183.9999953 magnetization
augmentation part 6.2058530 magnetization
Broyden mixing:
rms(total) = 0.41794E+00 rms(broyden)= 0.41790E+00
rms(prec ) = 0.43632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.3198 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21744.80363836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34212452
PAW double counting = 17261.88941596 -17117.34805368
entropy T*S EENTRO = 0.04502903
eigenvalues EBANDS = -2329.85790201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31698137 eV
energy without entropy = -384.36201039 energy(sigma->0) = -384.33199104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5496450E+00 (-0.6913714E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1726424 magnetization
Broyden mixing:
rms(total) = 0.97814E-01 rms(broyden)= 0.97722E-01
rms(prec ) = 0.11728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.2935 1.0042 1.0042 1.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21829.80709977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69544001
PAW double counting = 18982.45000543 -18838.22625802
entropy T*S EENTRO = 0.04375514
eigenvalues EBANDS = -2248.33922230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76733632 eV
energy without entropy = -383.81109147 energy(sigma->0) = -383.78192137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4243363E-01 (-0.1465566E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1656061 magnetization
Broyden mixing:
rms(total) = 0.88114E-01 rms(broyden)= 0.87935E-01
rms(prec ) = 0.10424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.2735 1.3234 1.0113 1.0113 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21846.60790874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06278963
PAW double counting = 18996.16303739 -18851.88565187
entropy T*S EENTRO = 0.04972185
eigenvalues EBANDS = -2231.92293414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72490270 eV
energy without entropy = -383.77462455 energy(sigma->0) = -383.74147665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2035252E-01 (-0.1286038E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1632391 magnetization
Broyden mixing:
rms(total) = 0.79990E-01 rms(broyden)= 0.79654E-01
rms(prec ) = 0.94717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.1978 1.6905 1.0656 1.0656 0.4857 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21855.77518503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22907422
PAW double counting = 18995.48487401 -18851.17375160
entropy T*S EENTRO = 0.04903648
eigenvalues EBANDS = -2222.93464142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70455017 eV
energy without entropy = -383.75358665 energy(sigma->0) = -383.72089566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2011884E-01 (-0.9265315E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1627660 magnetization
Broyden mixing:
rms(total) = 0.43984E-01 rms(broyden)= 0.43696E-01
rms(prec ) = 0.58714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.3781 2.3781 1.1346 1.1346 0.9913 0.5397 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21867.02833517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42980486
PAW double counting = 18991.57364323 -18847.22279696
entropy T*S EENTRO = 0.05072682
eigenvalues EBANDS = -2211.90351730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68443133 eV
energy without entropy = -383.73515815 energy(sigma->0) = -383.70134027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1816789E-01 (-0.3816507E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1630726 magnetization
Broyden mixing:
rms(total) = 0.32981E-01 rms(broyden)= 0.32861E-01
rms(prec ) = 0.43060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.7294 2.6150 1.0801 1.0801 1.1065 0.7804 0.6205 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21890.34395182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82967122
PAW double counting = 18986.17233037 -18841.75933463
entropy T*S EENTRO = 0.05007714
eigenvalues EBANDS = -2189.03109891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66626344 eV
energy without entropy = -383.71634059 energy(sigma->0) = -383.68295582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1049788E-02 (-0.1485004E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1598068 magnetization
Broyden mixing:
rms(total) = 0.19493E-01 rms(broyden)= 0.19464E-01
rms(prec ) = 0.27308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
3.0997 2.5529 1.0897 1.0897 1.0277 1.0277 0.6758 0.6758 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21903.35434822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02549278
PAW double counting = 18972.72236090 -18828.29300477
entropy T*S EENTRO = 0.05185759
eigenvalues EBANDS = -2176.23361511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66521365 eV
energy without entropy = -383.71707124 energy(sigma->0) = -383.68249952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8871611E-02 (-0.8816530E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1576108 magnetization
Broyden mixing:
rms(total) = 0.23492E-01 rms(broyden)= 0.23410E-01
rms(prec ) = 0.28828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
3.4827 2.4922 1.1958 1.1393 1.1393 0.9563 0.9563 0.5979 0.5979 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21912.61808730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10574171
PAW double counting = 18947.63381056 -18803.19423278
entropy T*S EENTRO = 0.05347718
eigenvalues EBANDS = -2167.07083782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67408526 eV
energy without entropy = -383.72756245 energy(sigma->0) = -383.69191099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6286736E-02 (-0.4716126E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1578914 magnetization
Broyden mixing:
rms(total) = 0.20458E-01 rms(broyden)= 0.20338E-01
rms(prec ) = 0.24689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
3.9250 2.4739 2.0276 0.9313 0.9313 1.1139 1.1139 1.0249 0.4944 0.4944
0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21918.57970361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15798168
PAW double counting = 18939.36159304 -18794.91711289
entropy T*S EENTRO = 0.05456627
eigenvalues EBANDS = -2161.17373967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68037200 eV
energy without entropy = -383.73493827 energy(sigma->0) = -383.69856076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1116254E-01 (-0.6408126E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1572230 magnetization
Broyden mixing:
rms(total) = 0.17484E-01 rms(broyden)= 0.17391E-01
rms(prec ) = 0.20245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
4.8935 2.6113 2.4176 1.1146 1.0576 1.0576 0.9484 0.9484 0.7269 0.5770
0.3354 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21925.75168885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20235399
PAW double counting = 18931.58820008 -18787.14501741
entropy T*S EENTRO = 0.05571591
eigenvalues EBANDS = -2154.05714144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69153454 eV
energy without entropy = -383.74725045 energy(sigma->0) = -383.71010651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7594463E-02 (-0.2894820E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1575998 magnetization
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13044E-01
rms(prec ) = 0.14889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
5.3251 2.6540 2.4255 1.1490 1.0632 1.0632 0.9740 0.9740 0.7001 0.7001
0.3363 0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21930.29358837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21970473
PAW double counting = 18926.86145067 -18782.41735870
entropy T*S EENTRO = 0.05729466
eigenvalues EBANDS = -2149.54267518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69912900 eV
energy without entropy = -383.75642366 energy(sigma->0) = -383.71822722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4068536E-02 (-0.1175690E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1578473 magnetization
Broyden mixing:
rms(total) = 0.61748E-02 rms(broyden)= 0.61495E-02
rms(prec ) = 0.75033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
5.5387 2.6348 2.4993 1.1833 1.1001 1.1001 1.0198 1.0198 0.7427 0.7427
0.5451 0.5451 0.3359 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21931.56295394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21968472
PAW double counting = 18928.22974680 -18783.78468997
entropy T*S EENTRO = 0.05813133
eigenvalues EBANDS = -2148.27915966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70319754 eV
energy without entropy = -383.76132887 energy(sigma->0) = -383.72257465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5544105E-02 (-0.3430780E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1578351 magnetization
Broyden mixing:
rms(total) = 0.42632E-02 rms(broyden)= 0.42378E-02
rms(prec ) = 0.55221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
5.9098 2.7545 2.4743 1.2041 1.2041 1.1923 1.0073 1.0073 0.8459 0.8459
0.8095 0.3360 0.5329 0.5329 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.63573832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21660128
PAW double counting = 18935.33803852 -18790.89239775
entropy T*S EENTRO = 0.05943080
eigenvalues EBANDS = -2147.21071936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70874164 eV
energy without entropy = -383.76817244 energy(sigma->0) = -383.72855191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3168148E-02 (-0.3224046E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1577731 magnetization
Broyden mixing:
rms(total) = 0.46204E-02 rms(broyden)= 0.46128E-02
rms(prec ) = 0.58593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
5.9384 2.7497 2.4976 0.9096 1.2606 1.2606 1.2612 0.9716 0.9716 0.8278
0.8278 0.8404 0.3360 0.5690 0.4980 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.37956910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21366793
PAW double counting = 18937.89637413 -18793.45031827
entropy T*S EENTRO = 0.06081625
eigenvalues EBANDS = -2146.46892391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71190979 eV
energy without entropy = -383.77272604 energy(sigma->0) = -383.73218187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6725274E-03 (-0.1166239E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1576552 magnetization
Broyden mixing:
rms(total) = 0.46908E-02 rms(broyden)= 0.46895E-02
rms(prec ) = 0.58341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
6.0645 2.8203 1.7128 2.4871 1.5971 1.1820 1.1820 0.9592 0.9592 0.8770
0.8127 0.8127 0.5635 0.5528 0.4570 0.3360 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.23857892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21447898
PAW double counting = 18938.03937307 -18793.59328654
entropy T*S EENTRO = 0.06010316
eigenvalues EBANDS = -2146.60937018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71123726 eV
energy without entropy = -383.77134042 energy(sigma->0) = -383.73127165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4049705E-03 (-0.1540254E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1578089 magnetization
Broyden mixing:
rms(total) = 0.57862E-02 rms(broyden)= 0.57832E-02
rms(prec ) = 0.68051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
6.3030 3.2808 2.8982 2.4319 1.4481 1.1303 1.1303 1.1579 1.1579 0.9127
0.9127 0.8064 0.8064 0.3360 0.6043 0.5089 0.5089 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.22732904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21207364
PAW double counting = 18938.50545140 -18794.05829171
entropy T*S EENTRO = 0.05914623
eigenvalues EBANDS = -2146.61873595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71164223 eV
energy without entropy = -383.77078847 energy(sigma->0) = -383.73135764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.8813802E-03 (-0.6271449E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1577879 magnetization
Broyden mixing:
rms(total) = 0.53363E-02 rms(broyden)= 0.53260E-02
rms(prec ) = 0.62000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
6.5379 4.6382 3.1527 2.3446 1.5935 1.3009 1.3009 1.1303 1.1303 1.0195
1.0195 0.8171 0.8171 0.3360 0.6457 0.6457 0.4797 0.4797 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.97468645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20610012
PAW double counting = 18936.28366734 -18791.83487419
entropy T*S EENTRO = 0.05720739
eigenvalues EBANDS = -2146.86598101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71252361 eV
energy without entropy = -383.76973101 energy(sigma->0) = -383.73159274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.2973855E-02 (-0.1040959E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1577961 magnetization
Broyden mixing:
rms(total) = 0.71545E-02 rms(broyden)= 0.71486E-02
rms(prec ) = 0.78271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
6.5692 5.2519 3.2172 2.3408 1.6166 1.2311 1.2311 1.1500 1.1500 1.0665
1.0665 0.8307 0.8307 0.6549 0.6549 0.5725 0.4762 0.4762 0.3360 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.71590969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19618781
PAW double counting = 18935.43898190 -18790.98858031
entropy T*S EENTRO = 0.05482439
eigenvalues EBANDS = -2147.11704475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71549747 eV
energy without entropy = -383.77032185 energy(sigma->0) = -383.73377226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.9975562E-03 (-0.8162970E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1578567 magnetization
Broyden mixing:
rms(total) = 0.10133E-01 rms(broyden)= 0.10131E-01
rms(prec ) = 0.10840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
6.6211 4.1882 3.2280 2.3200 1.8417 0.7017 1.2214 1.2214 1.1432 1.1432
1.0477 1.0477 0.8170 0.8170 0.6716 0.6716 0.3360 0.5938 0.4942 0.4942
0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.35971560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19237490
PAW double counting = 18934.91254752 -18790.46145898
entropy T*S EENTRO = 0.05350636
eigenvalues EBANDS = -2147.46979241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71649502 eV
energy without entropy = -383.77000138 energy(sigma->0) = -383.73433048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2889290E-03 (-0.5165199E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1579227 magnetization
Broyden mixing:
rms(total) = 0.99600E-02 rms(broyden)= 0.99590E-02
rms(prec ) = 0.10537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
6.8780 3.0447 3.0447 3.2815 2.3524 1.9609 1.2086 1.2086 1.1551 1.1551
1.0147 1.0147 0.7895 0.7895 0.7902 0.7902 0.3360 0.5728 0.4838 0.4838
0.5303 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.90341313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19430531
PAW double counting = 18936.40831276 -18791.95799661
entropy T*S EENTRO = 0.05510559
eigenvalues EBANDS = -2146.92914106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71678395 eV
energy without entropy = -383.77188954 energy(sigma->0) = -383.73515248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3346595E-03 (-0.1873514E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1577433 magnetization
Broyden mixing:
rms(total) = 0.87294E-02 rms(broyden)= 0.87173E-02
rms(prec ) = 0.94040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
6.8699 2.9128 2.9128 3.2920 2.3510 1.9813 1.2135 1.2135 1.1532 1.1532
1.0049 1.0049 0.7899 0.7899 0.8004 0.8004 0.3360 0.5703 0.4844 0.4844
0.5311 0.5311 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.85042313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19925680
PAW double counting = 18939.29834602 -18794.85007908
entropy T*S EENTRO = 0.05924873
eigenvalues EBANDS = -2145.98951114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71711861 eV
energy without entropy = -383.77636734 energy(sigma->0) = -383.73686819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1088818E-03 (-0.9999525E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1575048 magnetization
Broyden mixing:
rms(total) = 0.59598E-02 rms(broyden)= 0.59579E-02
rms(prec ) = 0.66644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
7.1120 3.1047 3.1047 3.5365 2.3305 2.3305 1.2386 1.2386 1.2728 1.1223
1.1223 0.9074 0.9074 0.7660 0.7660 0.7574 0.7574 0.6099 0.3360 0.4944
0.4944 0.4708 0.1233 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.81696077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19909306
PAW double counting = 18939.27146764 -18794.82314747
entropy T*S EENTRO = 0.05907189
eigenvalues EBANDS = -2146.02279502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71722749 eV
energy without entropy = -383.77629939 energy(sigma->0) = -383.73691813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1840989E-02 (-0.9606422E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1577029 magnetization
Broyden mixing:
rms(total) = 0.75403E-02 rms(broyden)= 0.75378E-02
rms(prec ) = 0.81862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
7.4950 3.9894 3.2344 3.2344 2.4781 2.4781 1.5967 1.1979 1.1979 1.1210
1.1210 0.8810 0.8810 0.9174 0.7624 0.7624 0.7932 0.7932 0.3360 0.5697
0.4873 0.4873 0.4660 0.4660 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.19890916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19475081
PAW double counting = 18939.56748902 -18795.11823950
entropy T*S EENTRO = 0.06017826
eigenvalues EBANDS = -2145.64038109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71906848 eV
energy without entropy = -383.77924674 energy(sigma->0) = -383.73912790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.7542329E-03 (-0.3311145E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1579944 magnetization
Broyden mixing:
rms(total) = 0.11340E-01 rms(broyden)= 0.11331E-01
rms(prec ) = 0.12218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
7.6360 3.9968 3.1596 3.1596 2.4974 2.4974 0.8983 1.3412 1.2355 1.2355
1.1538 1.1538 0.9610 0.9610 0.9090 0.7816 0.7816 0.7673 0.7673 0.3360
0.5775 0.4863 0.4863 0.4552 0.4552 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.83717561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19345810
PAW double counting = 18940.59634348 -18796.14686453
entropy T*S EENTRO = 0.06292451
eigenvalues EBANDS = -2145.00455185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71982272 eV
energy without entropy = -383.78274722 energy(sigma->0) = -383.74079755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5880044E-04 (-0.1833571E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1577649 magnetization
Broyden mixing:
rms(total) = 0.82770E-02 rms(broyden)= 0.82757E-02
rms(prec ) = 0.90185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
7.7403 4.0633 2.9429 2.9429 2.4934 2.4934 2.0420 1.3332 1.2601 1.2601
1.1456 1.1456 0.9816 0.9816 0.8957 0.7884 0.7884 0.7920 0.7920 0.3360
0.5733 0.4872 0.4872 0.4844 0.4844 0.1448 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.61932783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19330400
PAW double counting = 18940.16867087 -18795.71906545
entropy T*S EENTRO = 0.06169033
eigenvalues EBANDS = -2145.22119662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71988152 eV
energy without entropy = -383.78157185 energy(sigma->0) = -383.74044496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1453149E-03 (-0.5165725E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1576833 magnetization
Broyden mixing:
rms(total) = 0.69914E-02 rms(broyden)= 0.69901E-02
rms(prec ) = 0.76834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
7.7403 4.0637 2.9355 2.9355 2.4936 2.4936 2.0993 1.3301 1.2632 1.2632
1.1434 1.1434 0.9818 0.9818 0.8947 0.7886 0.7886 0.7924 0.7924 0.3360
0.5735 0.4871 0.4871 0.4836 0.4836 0.1448 0.3847 0.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.49675640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19390011
PAW double counting = 18939.83786832 -18795.38848207
entropy T*S EENTRO = 0.06094326
eigenvalues EBANDS = -2145.34354324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72002683 eV
energy without entropy = -383.78097009 energy(sigma->0) = -383.74034125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4845923E-04 (-0.4331607E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1578456 magnetization
Broyden mixing:
rms(total) = 0.83639E-02 rms(broyden)= 0.83638E-02
rms(prec ) = 0.90328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
7.7464 4.0698 2.9028 2.8569 2.8569 2.4952 2.4952 1.3332 1.2443 1.2443
1.1589 1.1589 0.9843 0.9843 0.9082 0.7860 0.7860 0.7851 0.7851 0.1448
0.4140 0.4140 0.5729 0.3360 0.4814 0.4814 0.4872 0.4872 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.54428722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19293559
PAW double counting = 18939.83380087 -18795.38398593
entropy T*S EENTRO = 0.06109120
eigenvalues EBANDS = -2145.29567298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72007529 eV
energy without entropy = -383.78116649 energy(sigma->0) = -383.74043903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6083220E-04 (-0.4856031E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1580579 magnetization
Broyden mixing:
rms(total) = 0.10723E-01 rms(broyden)= 0.10723E-01
rms(prec ) = 0.11395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
7.7818 4.0886 2.8603 2.8603 2.4998 2.4998 1.5557 1.5557 1.3305 1.2597
1.2597 1.1615 1.1615 0.9755 0.9755 0.9312 0.7833 0.7833 0.7842 0.7842
0.5916 0.5916 0.5753 0.3360 0.4868 0.4868 0.4649 0.4649 0.1448 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.64987603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19147920
PAW double counting = 18940.06932295 -18795.61885072
entropy T*S EENTRO = 0.06145931
eigenvalues EBANDS = -2145.18971401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72013612 eV
energy without entropy = -383.78159543 energy(sigma->0) = -383.74062256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2870586E-03 (-0.5977675E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1581598 magnetization
Broyden mixing:
rms(total) = 0.12507E-01 rms(broyden)= 0.12507E-01
rms(prec ) = 0.13173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
7.8148 4.1621 3.5342 3.5342 2.5144 2.5144 2.1114 2.1114 1.4110 1.3181
1.3181 1.1204 1.1204 0.8921 0.8921 0.9475 0.9475 0.9504 0.7774 0.7774
0.7715 0.7715 0.1448 0.3360 0.5761 0.4753 0.4753 0.4918 0.4918 0.4672
0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.71371357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19063003
PAW double counting = 18939.99186571 -18795.54092513
entropy T*S EENTRO = 0.06144090
eigenvalues EBANDS = -2145.12576431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72042318 eV
energy without entropy = -383.78186409 energy(sigma->0) = -383.74090348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.8958636E-03 (-0.3646811E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1581019 magnetization
Broyden mixing:
rms(total) = 0.13153E-01 rms(broyden)= 0.13149E-01
rms(prec ) = 0.13639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
8.1209 4.2222 4.2222 4.5095 2.5499 2.5499 2.0197 2.0197 1.8423 1.2917
1.2364 1.2364 1.0866 1.0866 1.0343 1.0343 0.8985 0.8985 0.1448 0.7802
0.7802 0.7806 0.7281 0.6744 0.6744 0.5860 0.3360 0.4861 0.4861 0.4625
0.4625 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.35827384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18822890
PAW double counting = 18938.24576896 -18793.79394051
entropy T*S EENTRO = 0.05897125
eigenvalues EBANDS = -2145.47811699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72131905 eV
energy without entropy = -383.78029029 energy(sigma->0) = -383.74097613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1072920E-02 (-0.1368030E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1586971 magnetization
Broyden mixing:
rms(total) = 0.20745E-01 rms(broyden)= 0.20743E-01
rms(prec ) = 0.21365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
8.1964 4.6733 4.3101 4.3101 2.6011 2.6011 1.9956 1.9956 1.8234 1.3225
1.3225 1.0730 1.0730 1.0830 1.0830 0.9406 0.9406 0.9543 0.7811 0.7811
0.8247 0.8247 0.7250 0.7250 0.1448 0.5789 0.3360 0.4865 0.4865 0.4530
0.4530 0.4104 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.28202583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18166946
PAW double counting = 18936.61048183 -18792.15642437
entropy T*S EENTRO = 0.05788632
eigenvalues EBANDS = -2145.55002256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72239197 eV
energy without entropy = -383.78027828 energy(sigma->0) = -383.74168740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2265299E-03 (-0.8374761E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1585943 magnetization
Broyden mixing:
rms(total) = 0.20583E-01 rms(broyden)= 0.20582E-01
rms(prec ) = 0.21173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
8.3251 4.7786 4.3589 4.3589 2.7622 1.9233 1.9233 2.4576 1.8947 1.3880
1.3880 1.1439 1.1439 1.1818 1.1818 0.9700 0.9700 0.9979 0.1448 0.7793
0.7793 0.7314 0.7314 0.7475 0.7475 0.5821 0.3360 0.4759 0.4759 0.4860
0.4860 0.4598 0.4598 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21934.10609755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18109947
PAW double counting = 18935.98915563 -18791.53492183
entropy T*S EENTRO = 0.05696053
eigenvalues EBANDS = -2145.72485792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72261850 eV
energy without entropy = -383.77957902 energy(sigma->0) = -383.74160534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3311035E-03 (-0.2302910E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1588723 magnetization
Broyden mixing:
rms(total) = 0.23255E-01 rms(broyden)= 0.23254E-01
rms(prec ) = 0.23902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
8.3478 4.9003 4.4539 4.4539 2.8833 2.4951 1.9442 1.9442 1.9081 1.3415
1.3415 1.1551 1.1551 1.1967 1.1967 0.9492 0.9492 0.1448 0.9487 0.7790
0.7790 0.8183 0.7583 0.7583 0.7239 0.5430 0.5430 0.5865 0.3360 0.4858
0.4858 0.4538 0.4538 0.4009 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.98611654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17896966
PAW double counting = 18935.70505891 -18791.24991761
entropy T*S EENTRO = 0.05628960
eigenvalues EBANDS = -2145.84327680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72294960 eV
energy without entropy = -383.77923920 energy(sigma->0) = -383.74171280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2344682E-04 (-0.2379714E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1587890 magnetization
Broyden mixing:
rms(total) = 0.21553E-01 rms(broyden)= 0.21552E-01
rms(prec ) = 0.22156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
8.3407 4.8975 4.5983 4.5983 2.8933 2.4687 1.9774 1.9774 1.8269 1.2114
1.2114 1.3125 1.3125 1.2326 1.2326 0.9454 0.9454 0.1448 0.7039 0.7039
0.9085 0.7707 0.7707 0.7951 0.7951 0.7300 0.7300 0.5788 0.3360 0.4533
0.4533 0.4863 0.4863 0.4582 0.4582 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.78969585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17954093
PAW double counting = 18935.02216871 -18790.56733837
entropy T*S EENTRO = 0.05555709
eigenvalues EBANDS = -2146.03924874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72297305 eV
energy without entropy = -383.77853013 energy(sigma->0) = -383.74149208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1929444E-04 (-0.6977789E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1585513 magnetization
Broyden mixing:
rms(total) = 0.19447E-01 rms(broyden)= 0.19447E-01
rms(prec ) = 0.20010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
8.3764 4.6125 4.6125 4.9164 2.9433 1.9756 1.9756 2.4797 1.7948 1.2625
1.2625 1.3509 1.3509 1.1931 1.1931 0.8045 0.8045 0.9396 0.9396 0.9740
0.1448 0.7659 0.7659 0.7817 0.7817 0.7112 0.7112 0.5810 0.3360 0.4773
0.4773 0.4864 0.4864 0.4542 0.4542 0.4156 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.62047972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18051978
PAW double counting = 18934.65038299 -18790.19604467
entropy T*S EENTRO = 0.05497349
eigenvalues EBANDS = -2146.20834879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72295375 eV
energy without entropy = -383.77792724 energy(sigma->0) = -383.74127825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1175493E-03 (-0.5316089E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1585525 magnetization
Broyden mixing:
rms(total) = 0.19584E-01 rms(broyden)= 0.19584E-01
rms(prec ) = 0.20155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
8.3510 5.0774 4.6415 4.6415 2.9871 2.4899 1.9741 1.9741 1.9156 1.4359
1.4359 1.3429 1.3429 1.1388 1.1388 0.1448 1.0227 0.9152 0.9152 0.7743
0.7743 0.9358 0.7921 0.7921 0.7639 0.7639 0.6961 0.6961 0.3360 0.5726
0.5051 0.5051 0.4678 0.4678 0.4879 0.4879 0.4438 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.51910960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18001737
PAW double counting = 18934.34291126 -18789.88836643
entropy T*S EENTRO = 0.05460900
eigenvalues EBANDS = -2146.30917608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72307130 eV
energy without entropy = -383.77768030 energy(sigma->0) = -383.74127430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1395642E-03 (-0.2433298E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1585793 magnetization
Broyden mixing:
rms(total) = 0.19804E-01 rms(broyden)= 0.19804E-01
rms(prec ) = 0.20389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
8.3737 5.1282 4.7014 4.7014 2.9795 1.9835 1.9835 2.5029 1.8488 1.8488
1.9547 1.3660 1.3660 1.1215 1.0888 1.0888 0.8071 0.8071 0.9223 0.9223
0.8949 0.8949 0.1448 0.8325 0.7633 0.7633 0.7072 0.7072 0.6114 0.6114
0.3360 0.4986 0.4986 0.4858 0.4858 0.4591 0.4591 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.41639293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17961689
PAW double counting = 18934.16556288 -18789.71091104
entropy T*S EENTRO = 0.05425072
eigenvalues EBANDS = -2146.41138056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72321087 eV
energy without entropy = -383.77746158 energy(sigma->0) = -383.74129444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2374507E-03 (-0.4889984E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1586091 magnetization
Broyden mixing:
rms(total) = 0.20033E-01 rms(broyden)= 0.20033E-01
rms(prec ) = 0.20635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
8.3995 5.1771 4.7536 4.7536 3.0038 1.9860 1.9860 2.4953 2.0838 2.0838
2.0313 1.3354 1.3354 1.1435 1.0930 1.0930 0.9639 0.9639 0.1448 0.8182
0.8182 0.8404 0.8404 0.8461 0.7559 0.7559 0.6390 0.6390 0.6926 0.6926
0.3360 0.5131 0.5131 0.5730 0.4624 0.4624 0.4870 0.4870 0.4342 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.21348287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17876418
PAW double counting = 18933.85054546 -18789.39565378
entropy T*S EENTRO = 0.05361215
eigenvalues EBANDS = -2146.61327663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72344832 eV
energy without entropy = -383.77706046 energy(sigma->0) = -383.74131903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1566384E-03 (-0.9586056E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1586034 magnetization
Broyden mixing:
rms(total) = 0.20230E-01 rms(broyden)= 0.20230E-01
rms(prec ) = 0.20877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
8.4351 5.3070 4.7617 4.7617 3.0589 2.5130 2.2660 2.2660 1.9933 1.9933
2.0313 1.2673 1.2673 1.0897 1.0897 1.1002 1.1002 1.1108 0.1448 0.8722
0.8722 0.9700 0.8327 0.8327 0.6731 0.6731 0.7487 0.7487 0.6841 0.6841
0.3360 0.6023 0.6023 0.4967 0.4967 0.4861 0.4861 0.4617 0.4617 0.4266
0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21933.06784296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17840297
PAW double counting = 18933.57085804 -18789.11591661
entropy T*S EENTRO = 0.05322569
eigenvalues EBANDS = -2146.75837526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72360495 eV
energy without entropy = -383.77683065 energy(sigma->0) = -383.74134685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1929899E-03 (-0.9988121E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1587896 magnetization
Broyden mixing:
rms(total) = 0.21962E-01 rms(broyden)= 0.21962E-01
rms(prec ) = 0.22670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
8.4291 5.3224 4.7518 4.7518 3.0530 1.9931 1.9931 2.5057 2.1626 2.1626
2.0163 1.2942 1.2942 1.1028 1.1028 1.1096 1.1096 1.1054 0.1655 0.1448
0.8442 0.8442 0.9286 0.8393 0.8393 0.6723 0.6723 0.7500 0.7500 0.6849
0.6849 0.6511 0.3360 0.5837 0.4998 0.4998 0.4863 0.4863 0.4611 0.4611
0.4283 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.96290460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17739157
PAW double counting = 18933.24836755 -18788.79304418
entropy T*S EENTRO = 0.05292925
eigenvalues EBANDS = -2146.86258072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72379794 eV
energy without entropy = -383.77672720 energy(sigma->0) = -383.74144103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.5682516E-04 (-0.1834602E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1587914 magnetization
Broyden mixing:
rms(total) = 0.22045E-01 rms(broyden)= 0.22045E-01
rms(prec ) = 0.22741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
8.4286 5.3108 4.7585 4.7585 3.0760 1.9926 1.9926 2.5057 2.1179 2.1179
1.9755 1.3260 1.3260 1.1098 1.1098 1.1344 1.1344 1.0706 0.3196 0.3196
0.1448 0.8327 0.8327 0.8406 0.8406 0.8716 0.6762 0.6762 0.7575 0.7575
0.6637 0.6637 0.6811 0.3360 0.5781 0.5013 0.5013 0.4866 0.4866 0.4614
0.4614 0.4274 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.99874909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17764768
PAW double counting = 18933.40937618 -18788.95413055
entropy T*S EENTRO = 0.05302338
eigenvalues EBANDS = -2146.82695189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72374112 eV
energy without entropy = -383.77676450 energy(sigma->0) = -383.74141558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1596105E-04 (-0.1153189E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1587732 magnetization
Broyden mixing:
rms(total) = 0.21979E-01 rms(broyden)= 0.21979E-01
rms(prec ) = 0.22674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
8.4243 5.3068 4.7618 4.7618 3.0710 1.9925 1.9925 2.5120 2.1390 2.1390
1.9736 1.3351 1.3351 1.1061 1.1061 1.1312 1.1312 0.4233 0.4233 1.0552
0.1448 0.8356 0.8356 0.8379 0.8379 0.8696 0.6815 0.6815 0.7565 0.7565
0.6648 0.6648 0.6836 0.1315 0.5785 0.3360 0.5013 0.5013 0.4865 0.4865
0.4612 0.4612 0.4277 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.98111702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17756447
PAW double counting = 18933.33523376 -18788.87995586
entropy T*S EENTRO = 0.05298230
eigenvalues EBANDS = -2146.84450792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72375708 eV
energy without entropy = -383.77673938 energy(sigma->0) = -383.74141785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.8844872E-06 (-0.2639998E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1587732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15589.17433758
-Hartree energ DENC = -21932.98053481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17755907
PAW double counting = 18933.33303521 -18788.87775525
entropy T*S EENTRO = 0.05298087
eigenvalues EBANDS = -2146.84508624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72375796 eV
energy without entropy = -383.77673884 energy(sigma->0) = -383.74141826
--------------------------------------------------------------------------------------------------------
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 -57.3389 2 -57.3716 3 -57.4009 4 -57.9279 5 -57.8398
6 -58.2577 7 -92.9843 8 -92.9918 9 -93.1939 10 -93.0074
11 -92.9782 12 -93.5449 13 -93.8304 14 -93.3377 15 -93.0104
16 -93.0093 17 -79.3430 18 -79.7846 19 -79.9573 20 -79.5490
21 -80.0330 22 -80.0702 23 -80.7991 24 -80.5122 25 -72.1294
26 -72.3498 27 -72.4993 28 -72.0638 29 -72.4103 30 -72.4668
31 -41.4077 32 -41.3196 33 -43.3715 34 -41.1530 35 -41.1096
36 -41.1620 37 -41.2156 38 -41.2049 39 -41.2096 40 -44.2472
41 -43.7517 42 -39.9597 43 -39.8723 44 -40.0293 45 -40.0161
46 -39.9330 47 -39.9939 48 -43.0737 49 -43.0899 50 -43.2025
51 -43.2148 52 -42.0222 53 -41.9494 54 -43.9097 55 -41.6248
56 -41.5963 57 -41.6742 58 -42.0729 59 -42.0414 60 -42.0214
61 -45.1039 62 -44.9346 63 -40.1073 64 -40.0667 65 -40.0788
66 -40.0503 67 -39.9669 68 -39.9275 69 -43.1977 70 -43.1645
71 -43.1818 72 -43.1946
E-fermi : -5.3722 XC(G=0): -1.0447 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3159 2.00000
2 -24.7808 2.00000
3 -24.5295 2.00000
4 -24.4380 2.00000
5 -24.0588 2.00000
6 -23.9854 2.00000
7 -23.8201 2.00000
8 -23.5298 2.00000
9 -20.6838 2.00000
10 -20.6836 2.00000
11 -20.5300 2.00000
12 -20.5053 2.00000
13 -19.7244 2.00000
14 -19.7138 2.00000
15 -17.5419 2.00000
16 -17.0682 2.00000
17 -16.8635 2.00000
18 -16.6627 2.00000
19 -16.3752 2.00000
20 -16.0661 2.00000
21 -14.0832 2.00000
22 -13.6966 2.00000
23 -13.5774 2.00000
24 -12.9371 2.00000
25 -12.9247 2.00000
26 -12.8580 2.00000
27 -12.7849 2.00000
28 -12.5472 2.00000
29 -12.2877 2.00000
30 -11.9915 2.00000
31 -11.7859 2.00000
32 -11.6374 2.00000
33 -11.6149 2.00000
34 -11.5796 2.00000
35 -11.5427 2.00000
36 -11.4850 2.00000
37 -10.8377 2.00000
38 -10.5298 2.00000
39 -10.4892 2.00000
40 -10.3094 2.00000
41 -10.1024 2.00000
42 -9.9868 2.00000
43 -9.8578 2.00000
44 -9.7883 2.00000
45 -9.7611 2.00000
46 -9.7048 2.00000
47 -9.6658 2.00000
48 -9.5893 2.00000
49 -9.4541 2.00000
50 -9.4160 2.00000
51 -9.3733 2.00000
52 -9.2836 2.00000
53 -9.2048 2.00000
54 -9.0918 2.00000
55 -9.0710 2.00000
56 -9.0040 2.00000
57 -8.8429 2.00000
58 -8.7574 2.00000
59 -8.7313 2.00000
60 -8.6123 2.00000
61 -8.5864 2.00000
62 -8.4525 2.00000
63 -8.3347 2.00000
64 -8.2808 2.00000
65 -8.2301 2.00000
66 -8.1402 2.00000
67 -8.1161 2.00000
68 -7.9377 2.00000
69 -7.7876 2.00000
70 -7.6818 2.00000
71 -7.5742 2.00000
72 -7.5233 2.00000
73 -7.4984 2.00000
74 -7.4270 2.00000
75 -7.4032 2.00000
76 -7.2999 2.00000
77 -7.1447 2.00000
78 -7.1211 2.00000
79 -7.0352 2.00000
80 -6.9666 2.00000
81 -6.8429 2.00000
82 -6.6688 2.00000
83 -6.5280 2.00000
84 -6.3760 2.00000
85 -6.3066 2.00000
86 -6.2371 2.00000
87 -6.1925 2.00000
88 -5.8267 2.00603
89 -5.6112 2.07062
90 -5.5719 2.04992
91 -5.5341 1.98480
92 -5.5038 1.88863
93 -1.0329 -0.00000
94 -0.5442 -0.00000
95 -0.4640 -0.00000
96 -0.3817 -0.00000
97 -0.3330 -0.00000
98 -0.2220 -0.00000
99 -0.1149 -0.00000
100 0.0992 0.00000
101 0.1615 0.00000
102 0.1868 0.00000
103 0.2343 0.00000
104 0.2757 0.00000
105 0.3581 0.00000
106 0.3864 0.00000
107 0.4034 0.00000
108 0.4674 0.00000
109 0.4943 0.00000
110 0.4975 0.00000
111 0.5619 0.00000
112 0.5729 0.00000
113 0.6186 0.00000
114 0.6519 0.00000
115 0.7086 0.00000
116 0.7171 0.00000
117 0.7391 0.00000
118 0.7687 0.00000
119 0.8092 0.00000
120 0.8700 0.00000
121 0.8916 0.00000
122 0.9152 0.00000
123 0.9449 0.00000
124 0.9552 0.00000
125 0.9995 0.00000
126 1.0236 0.00000
127 1.0470 0.00000
128 1.0636 0.00000
129 1.0904 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
10.164 13.516 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.516 17.971 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.304 -0.002 0.001 8.422 0.004 -0.002
-0.003 -0.004 -0.002 -4.299 -0.002 0.004 8.414 0.003
-0.001 -0.002 0.001 -0.002 -4.298 -0.002 0.003 8.411
-0.002 -0.003 8.422 0.004 -0.002 -18.615 -0.008 0.004
0.009 0.012 0.004 8.414 0.003 -0.008 -18.599 -0.006
0.005 0.006 -0.002 0.003 8.411 0.004 -0.006 -18.594
total augmentation occupancy for first ion, spin component: 1
7.250 -3.069 0.058 -0.175 -0.109 0.008 -0.027 -0.017
-3.069 1.325 -0.042 0.140 0.083 -0.004 0.015 0.009
0.058 -0.042 1.594 -0.001 0.000 0.139 0.005 -0.003
-0.175 0.140 -0.001 1.598 -0.006 0.005 0.129 0.003
-0.109 0.083 0.000 -0.006 1.600 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4829.84068 5210.51874 5548.80245 1999.96741 931.52461 -2157.75208
Hartree 6592.09914 7284.27588 8057.74114 1725.10447 760.39623 -1977.32208
E(xc) -723.01504 -723.75710 -724.93034 0.68803 0.41825 -0.18294
Local -13356.07883-14471.86399-15642.54049 -3697.92874 -1664.82971 4139.95786
n-local -65.06941 -63.03173 -66.71017 0.89366 0.39761 0.42988
augment 8.20771 9.84921 13.61219 -1.46958 -1.07283 -0.17329
Kinetic 2689.77566 2730.14134 2789.83297 -27.21872 -26.60161 -4.87695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4773435 -11.1049006 -11.4294978 0.0365283 0.2325618 0.0803965
in kB -2.0431933 -1.9768911 -2.0346758 0.0065028 0.0414006 0.0143122
external PRESSURE = -2.0182534 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.281E+02 0.113E+03 -.109E+03 0.274E+02 -.110E+03 -.152E+01 0.646E+00 -.299E+01 -.275E-02 0.136E-01 -.630E-01
-.549E+01 0.156E+03 -.734E+02 0.441E+01 -.153E+03 0.725E+02 0.107E+01 -.287E+01 0.877E+00 0.607E-02 -.626E-01 0.242E-01
0.106E+02 0.129E+03 0.256E+02 -.122E+02 -.126E+03 -.251E+02 0.151E+01 -.253E+01 -.501E+00 0.332E-01 -.277E-01 -.136E-01
-.175E+03 -.217E+02 0.528E+02 0.173E+03 0.220E+02 -.506E+02 0.293E+01 -.208E+00 -.216E+01 0.880E-02 -.715E-02 -.257E-02
-.104E+03 0.451E+02 -.173E+03 0.103E+03 -.442E+02 0.170E+03 0.647E+00 -.882E+00 0.282E+01 0.208E-01 -.871E-02 -.636E-02
-.119E+03 -.948E+02 -.136E+03 0.118E+03 0.941E+02 0.134E+03 0.907E+00 0.684E+00 0.269E+01 0.104E-01 0.868E-03 -.112E-02
0.304E+02 0.290E+02 0.334E+00 -.267E+02 -.301E+02 -.481E+00 -.368E+01 0.119E+01 0.162E+00 -.546E-01 -.292E-01 -.305E-01
0.621E+02 0.192E+02 0.474E+02 -.623E+02 -.220E+02 -.487E+02 0.246E+00 0.285E+01 0.124E+01 0.544E-01 0.145E-02 -.288E-01
0.171E+03 -.139E+03 -.222E+02 -.173E+03 0.141E+03 0.231E+02 0.227E+01 -.211E+01 -.893E+00 -.684E-01 -.706E-01 0.194E-01
0.587E+02 0.712E+02 -.137E+03 -.583E+02 -.721E+02 0.139E+03 -.403E+00 0.921E+00 -.225E+01 -.357E-01 0.316E-01 -.505E-01
0.863E+02 0.179E+03 0.156E+01 -.862E+02 -.181E+03 -.260E+01 -.895E-01 0.209E+01 0.105E+01 -.185E-01 0.561E-01 -.957E-03
-.117E+03 -.155E+02 -.478E+02 0.119E+03 0.168E+02 0.506E+02 -.182E+01 -.138E+01 -.277E+01 0.219E-01 -.115E-01 -.862E-02
-.122E+03 -.752E+02 -.331E+02 0.124E+03 0.736E+02 0.354E+02 -.209E+01 0.159E+01 -.224E+01 0.130E-01 0.133E-03 -.130E-02
-.153E+02 0.334E+02 0.189E+03 0.140E+02 -.347E+02 -.192E+03 0.124E+01 0.128E+01 0.338E+01 0.189E-01 -.275E-01 0.109E-01
0.273E+02 0.138E+03 -.665E+02 -.288E+02 -.139E+03 0.683E+02 0.158E+01 0.940E+00 -.179E+01 0.955E-02 -.109E-02 -.337E-01
-.143E+03 0.154E+03 -.510E+02 0.145E+03 -.155E+03 0.518E+02 -.186E+01 0.985E+00 -.913E+00 -.524E-02 0.199E-01 -.173E-01
0.861E+02 -.198E+03 -.274E+03 -.113E+03 0.205E+03 0.301E+03 0.267E+02 -.747E+01 -.267E+02 0.829E-02 0.399E-01 0.209E-01
0.166E+03 -.632E+02 0.675E+02 -.166E+03 0.613E+02 -.819E+02 0.931E+00 0.192E+01 0.144E+02 -.142E+00 -.496E-01 -.336E-02
-.953E+01 -.158E+03 -.222E+03 -.198E+02 0.159E+03 0.242E+03 0.292E+02 -.581E+00 -.201E+02 0.965E-01 0.254E-01 -.184E-01
0.128E+03 -.209E+03 0.255E+03 -.159E+03 0.226E+03 -.272E+03 0.306E+02 -.172E+02 0.164E+02 0.507E-01 0.219E-01 -.264E-01
0.101E+03 -.794E+02 0.929E+01 -.129E+03 0.569E+02 -.812E+01 0.280E+02 0.225E+02 -.116E+01 0.561E-01 0.462E-02 -.184E-01
-.121E+03 0.494E+02 0.932E+02 0.125E+03 -.514E+02 -.916E+02 -.404E+01 0.203E+01 -.154E+01 0.405E-01 -.295E-01 -.513E-02
0.112E+03 -.235E+03 0.293E+02 -.126E+03 0.205E+03 -.314E+02 0.143E+02 0.302E+02 0.214E+01 0.286E-01 0.821E-02 -.621E-02
-.215E+03 -.206E+03 0.187E+03 0.209E+03 0.195E+03 -.223E+03 0.625E+01 0.114E+02 0.358E+02 0.747E-02 -.236E-03 -.147E-02
0.127E+03 0.524E+02 -.528E+02 -.127E+03 -.534E+02 0.532E+02 -.633E+00 0.954E+00 -.403E+00 -.528E-01 0.137E-02 -.117E-01
0.140E+03 0.103E+03 0.162E+03 -.141E+03 -.118E+03 -.160E+03 0.127E+01 0.148E+02 -.148E+01 -.115E-01 -.193E-01 0.388E-01
0.190E+03 -.198E+02 -.108E+03 -.186E+03 0.108E+02 0.119E+03 -.411E+01 0.899E+01 -.112E+02 0.214E-01 -.276E-01 -.157E-03
-.699E+02 0.129E+03 0.338E+02 0.704E+02 -.129E+03 -.345E+02 -.519E+00 0.859E+00 0.650E+00 0.950E-02 0.399E-03 -.212E-01
-.251E+03 0.577E+02 0.562E+02 0.254E+03 -.690E+02 -.511E+02 -.330E+01 0.114E+02 -.514E+01 -.139E-01 -.152E-01 0.109E-01
0.655E+02 0.181E+03 0.823E+02 -.710E+02 -.185E+03 -.692E+02 0.546E+01 0.433E+01 -.131E+02 0.872E-02 0.389E-02 0.121E-01
0.398E+02 0.368E+02 0.704E+02 -.412E+02 -.402E+02 -.741E+02 0.147E+01 0.338E+01 0.378E+01 -.127E-01 -.230E-01 -.336E-01
0.528E+02 -.705E+02 0.390E+02 -.550E+02 0.751E+02 -.403E+02 0.226E+01 -.462E+01 0.126E+01 -.182E-01 0.345E-01 -.175E-01
-.597E+02 -.628E+02 -.343E+02 0.670E+02 0.659E+02 0.333E+02 -.739E+01 -.316E+01 0.102E+01 0.655E-01 0.307E-01 -.423E-02
0.136E+02 0.760E+02 0.290E+02 -.148E+02 -.798E+02 -.326E+02 0.127E+01 0.380E+01 0.358E+01 -.106E-01 -.338E-01 -.250E-01
0.187E+02 0.456E+02 -.697E+02 -.210E+02 -.469E+02 0.744E+02 0.229E+01 0.138E+01 -.468E+01 -.179E-01 -.174E-01 0.377E-01
-.513E+02 0.378E+02 -.321E+02 0.565E+02 -.380E+02 0.329E+02 -.531E+01 0.157E+00 -.777E+00 0.445E-01 -.103E-01 0.971E-02
-.408E+02 0.198E+02 0.235E+00 0.461E+02 -.189E+02 -.475E+00 -.531E+01 -.905E+00 0.249E+00 0.731E-02 -.359E-02 -.188E-02
0.244E+02 0.503E+02 0.621E+02 -.258E+02 -.527E+02 -.667E+02 0.136E+01 0.240E+01 0.461E+01 0.418E-02 -.705E-02 -.740E-02
0.480E+01 0.669E+02 -.415E+02 -.569E+01 -.705E+02 0.455E+02 0.881E+00 0.352E+01 -.399E+01 0.686E-02 -.848E-02 0.115E-02
-.804E+02 -.492E+02 -.461E+02 0.882E+02 0.518E+02 0.471E+02 -.779E+01 -.255E+01 -.957E+00 0.238E-01 0.730E-02 0.132E-02
-.613E+02 -.318E+02 0.537E+02 0.693E+02 0.324E+02 -.552E+02 -.799E+01 -.547E+00 0.156E+01 0.781E-02 0.170E-02 -.392E-02
0.259E+02 -.494E+02 -.380E+02 -.260E+02 0.513E+02 0.405E+02 0.545E-01 -.186E+01 -.246E+01 -.832E-02 -.775E-02 -.116E-02
0.535E+02 -.401E+02 0.319E+02 -.553E+02 0.412E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 -.303E-02 -.807E-02 0.290E-02
0.221E+02 0.527E+02 -.277E+02 -.225E+02 -.558E+02 0.282E+02 0.424E+00 0.304E+01 -.491E+00 -.347E-02 0.103E-01 -.356E-02
-.738E+01 -.630E+01 -.515E+02 0.938E+01 0.750E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 -.109E-01 -.140E-02 -.624E-02
-.127E+02 0.555E+02 -.183E+01 0.154E+02 -.570E+02 0.203E+01 -.267E+01 0.152E+01 -.186E+00 -.961E-02 0.396E-02 -.411E-02
0.475E+02 0.504E+02 -.461E+01 -.498E+02 -.523E+02 0.541E+01 0.230E+01 0.188E+01 -.802E+00 0.364E-02 0.939E-02 -.393E-02
-.313E+02 -.271E+01 0.686E+02 0.371E+02 0.470E+01 -.725E+02 -.575E+01 -.197E+01 0.388E+01 -.222E-01 -.848E-02 0.145E-01
0.877E+02 -.223E+02 0.491E+02 -.937E+02 0.255E+02 -.516E+02 0.596E+01 -.322E+01 0.241E+01 0.195E-01 -.122E-01 0.110E-01
0.331E+02 -.792E+02 -.320E+02 -.332E+02 0.863E+02 0.337E+02 0.169E+00 -.699E+01 -.169E+01 0.151E-02 -.402E-01 -.839E-02
0.926E+02 0.174E+02 0.231E+02 -.986E+02 -.194E+02 -.266E+02 0.596E+01 0.199E+01 0.346E+01 0.332E-01 0.836E-02 0.185E-01
-.967E+02 0.146E+02 -.749E+01 0.101E+03 -.164E+02 0.879E+01 -.480E+01 0.177E+01 -.129E+01 0.632E-03 -.150E-02 -.589E-03
-.352E+02 -.941E+01 0.826E+02 0.352E+02 0.946E+01 -.879E+02 0.599E-01 -.466E-01 0.529E+01 0.178E-02 -.148E-02 0.381E-04
0.176E+02 -.935E+02 0.967E+01 -.172E+02 0.101E+03 -.102E+02 -.376E+00 -.781E+01 0.564E+00 0.488E-02 0.665E-02 -.184E-02
-.770E+02 0.363E+02 -.383E+02 0.817E+02 -.389E+02 0.385E+02 -.468E+01 0.263E+01 -.251E+00 0.305E-02 -.165E-02 -.169E-02
0.177E+02 0.479E+02 -.561E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.153E+01 0.291E-02 -.342E-02 -.293E-03
-.227E+02 -.315E+02 -.763E+02 0.229E+02 0.354E+02 0.800E+02 -.130E+00 -.390E+01 -.367E+01 0.397E-02 0.240E-03 0.869E-03
-.137E+02 -.760E+02 -.407E+02 0.129E+02 0.811E+02 0.421E+02 0.759E+00 -.511E+01 -.140E+01 0.209E-02 -.111E-02 -.636E-03
-.851E+02 -.582E+01 -.327E+02 0.903E+02 0.470E+01 0.335E+02 -.521E+01 0.111E+01 -.749E+00 -.387E-03 0.293E-03 -.502E-03
0.272E+01 0.643E+01 -.701E+02 -.550E+01 -.939E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 0.297E-02 0.617E-03 -.768E-03
0.433E+02 -.121E+03 0.791E+01 -.462E+02 0.129E+03 -.834E+01 0.288E+01 -.779E+01 0.432E+00 0.101E-02 0.596E-02 -.804E-03
-.810E+02 -.955E+02 -.180E+02 0.856E+02 0.102E+03 0.210E+02 -.469E+01 -.618E+01 -.298E+01 -.153E-03 -.150E-02 -.822E-03
0.333E+02 0.686E+01 0.466E+02 -.363E+02 -.689E+01 -.475E+02 0.295E+01 0.427E-01 0.896E+00 0.469E-02 -.467E-02 0.223E-03
-.318E+02 -.613E+01 0.639E+02 0.336E+02 0.680E+01 -.663E+02 -.182E+01 -.665E+00 0.241E+01 0.137E-02 -.405E-02 0.415E-02
-.140E+02 0.543E+02 -.348E+02 0.151E+02 -.565E+02 0.367E+02 -.118E+01 0.211E+01 -.191E+01 -.364E-03 0.178E-02 -.500E-02
0.294E+02 0.202E+02 -.221E+02 -.318E+02 -.186E+02 0.235E+02 0.233E+01 -.157E+01 -.138E+01 0.398E-02 -.292E-02 -.496E-02
-.374E+02 0.235E+02 -.495E+02 0.380E+02 -.233E+02 0.525E+02 -.569E+00 -.223E+00 -.300E+01 0.778E-03 0.176E-02 -.508E-02
-.325E+02 0.596E+02 0.878E+01 0.327E+02 -.625E+02 -.962E+01 -.276E+00 0.293E+01 0.847E+00 -.423E-03 0.516E-02 -.828E-03
-.750E+02 -.490E+02 -.252E+02 0.779E+02 0.547E+02 0.284E+02 -.292E+01 -.574E+01 -.326E+01 -.647E-02 -.112E-01 -.526E-02
-.471E+02 0.543E+01 0.874E+02 0.478E+02 -.507E+01 -.946E+02 -.697E+00 -.360E+00 0.716E+01 -.262E-02 -.144E-02 0.140E-01
0.583E+02 -.423E+01 0.621E+02 -.632E+02 0.750E+01 -.664E+02 0.480E+01 -.325E+01 0.428E+01 0.149E-01 -.926E-02 0.127E-01
-.321E+02 0.785E+02 0.510E+02 0.358E+02 -.836E+02 -.545E+02 -.366E+01 0.509E+01 0.354E+01 -.972E-02 0.150E-01 0.107E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.613E+02 0.565E+01 -.355E-13 0.497E-12 -.853E-13 0.102E+03 0.615E+02 -.542E+01 0.249E+00 -.241E+00 -.244E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80151 11.02831 6.20508 -0.030285 -0.002457 0.015106
10.66883 8.79199 8.38566 -0.000358 -0.008782 0.009369
13.58627 9.63883 5.92081 -0.025694 0.010535 0.012235
18.92322 12.82313 5.23983 -0.012011 0.021130 0.010812
17.96049 10.93525 7.52418 -0.013416 0.010643 0.007802
19.29991 14.93427 7.54479 -0.003171 0.003286 0.005073
10.10139 10.49640 7.86542 0.023068 0.006705 -0.014528
12.64972 11.24442 6.14083 0.059500 -0.006679 -0.017830
6.94066 10.55114 8.37806 0.015813 0.082005 -0.015985
5.67739 8.82437 10.50361 0.030556 -0.022797 0.043043
6.36473 7.63782 7.76547 0.011423 -0.044335 0.001672
17.63014 11.57396 5.80044 0.011081 -0.042071 -0.029188
18.75362 14.59356 5.78747 0.009654 -0.024943 -0.008255
17.46270 9.07731 3.69805 0.030527 -0.098810 0.022463
16.53006 6.39039 4.69895 0.050914 0.049830 0.020115
19.47613 7.00932 4.72431 0.056141 0.028686 -0.072204
10.49632 11.63173 9.00451 0.009350 -0.018752 -0.027077
8.45229 10.46051 7.75817 0.000206 -0.004253 0.002904
13.03890 11.94363 7.62356 -0.012491 -0.010294 0.009071
13.04208 12.27238 4.89475 -0.009823 -0.016898 0.019925
16.12336 12.29142 5.71736 -0.013963 0.023921 -0.000960
17.65031 10.28409 4.79297 -0.019953 0.063701 0.035423
17.10850 14.88963 5.61516 -0.012313 0.005198 0.004511
19.58743 15.58072 4.73969 -0.010385 0.001794 -0.003762
6.35072 8.99116 8.89193 -0.003760 -0.025610 0.000333
6.18355 8.06310 6.10949 -0.004378 0.005386 0.000269
4.16379 9.60415 10.80689 0.008511 -0.002312 -0.001227
17.83649 7.51426 4.34476 -0.053099 0.024694 -0.031673
20.70539 7.93340 3.95755 0.000466 0.005185 0.014388
15.81136 5.52548 3.39227 0.005547 0.017025 0.036605
10.50144 10.31355 5.42039 0.010716 0.009906 0.015319
10.33344 11.99535 5.94972 0.011784 -0.018857 0.003401
11.39258 11.99856 8.86153 -0.005799 -0.005681 0.003831
10.40746 8.02057 7.64540 0.004725 0.019908 0.013650
10.19678 8.51541 9.34098 0.009622 0.005585 -0.024144
11.75888 8.76714 8.53566 -0.030341 0.000225 -0.003331
14.66840 9.83034 5.87466 0.006715 -0.006812 0.007215
13.29905 9.15288 4.97606 0.000561 -0.008553 0.000555
13.40057 8.92809 6.73834 -0.002237 -0.010168 0.009190
13.96159 12.23440 7.71604 0.000766 -0.009135 0.001165
14.00219 12.32042 4.72663 0.015038 -0.013559 0.006865
6.89000 11.43713 9.58188 0.005920 -0.005538 -0.011388
6.07394 11.11535 7.30351 0.004559 -0.005207 0.005003
5.47674 7.36232 10.71762 0.008724 0.008753 -0.003519
6.62324 9.40869 11.49480 0.003910 -0.000628 -0.008887
7.66336 6.90538 7.85232 -0.009902 0.007951 0.002985
5.23699 6.74490 8.16488 -0.001561 0.011564 -0.001181
6.99389 8.35458 5.56891 0.016681 0.006337 -0.011654
5.34364 8.52998 5.77626 -0.013475 0.013169 -0.008750
4.14038 10.59660 11.03071 0.003247 0.025140 0.007673
3.32294 9.32921 10.30347 -0.018865 -0.009577 -0.008718
19.92513 12.45674 5.52139 0.002242 -0.005786 -0.000310
18.90056 12.83972 4.13526 -0.003564 -0.002431 -0.006401
16.19622 13.27269 5.64750 0.003772 -0.001808 0.001982
18.92410 10.40422 7.56651 -0.010231 0.001661 -0.000906
17.17742 10.22498 7.83012 -0.006146 0.004119 -0.000201
17.98807 11.74655 8.26763 -0.009302 0.001103 -0.005091
19.14221 15.98982 7.81788 0.000695 -0.001028 -0.000101
20.36776 14.70621 7.68551 -0.001381 -0.002396 -0.002747
18.73033 14.32355 8.26148 0.000643 -0.000971 -0.001304
16.79566 15.80675 5.57174 -0.003914 -0.000374 0.000451
20.12452 16.29447 5.11588 -0.000381 0.002611 0.000444
16.03291 9.03674 3.26819 -0.009976 0.002898 -0.010674
18.33954 9.39870 2.53679 -0.002031 0.009134 -0.010700
17.12762 5.37429 5.61508 -0.012196 -0.014658 0.003868
15.42517 7.14670 5.34702 -0.029499 -0.014370 0.002268
19.75306 7.13096 6.18711 -0.001277 0.003309 0.015000
19.59011 5.58095 4.30284 -0.011896 -0.005921 0.007671
21.10579 8.74856 4.41194 -0.013373 0.001669 -0.003187
20.79577 7.99160 2.94674 -0.001236 -0.001943 0.019654
15.14576 5.99045 2.78007 -0.028833 0.008481 -0.027934
16.33519 4.81706 2.88483 0.019438 -0.028850 -0.025497
-----------------------------------------------------------------------------------
total drift: -0.036396 -0.004235 -0.014484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7237579644 eV
energy without entropy= -383.7767388372 energy(sigma->0) = -383.74141826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.673 1.507 0.017 2.197
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.960 0.316 1.950
9 0.673 0.966 0.275 1.914
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.897
12 0.664 0.955 0.334 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.914
15 0.678 0.983 0.237 1.898
16 0.678 0.978 0.240 1.896
17 1.245 2.953 0.011 4.209
18 1.233 2.981 0.004 4.218
19 1.244 2.947 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.244 2.946 0.010 4.200
22 1.230 2.990 0.004 4.223
23 1.241 2.956 0.010 4.206
24 1.245 2.944 0.010 4.200
25 0.976 2.184 0.006 3.166
26 0.961 2.238 0.014 3.213
27 0.964 2.227 0.014 3.205
28 0.974 2.196 0.006 3.175
29 0.958 2.245 0.014 3.217
30 0.964 2.233 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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 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 0.151 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 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
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 0.152 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 391.176
User time (sec): 383.434
System time (sec): 7.742
Elapsed time (sec): 391.325
Maximum memory used (kb): 3012752.
Average memory used (kb): N/A
Minor page faults: 350510
Major page faults: 0
Voluntary context switches: 4804