./iterations/neb0_image02_iter31_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 02:39:04
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- 34 1.10 35 1.10 36 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 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 57 1.10 56 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- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.558- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.212 0.382 0.518- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.63 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 1.65
18 0.282 0.523 0.517- 9 1.63 7 1.66
19 0.435 0.597 0.508- 40 0.97 8 1.69
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 1.63 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 1.76 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 15 1.76 16 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 0.491 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 0.714- 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 0.427 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 1.11
54 0.540 0.664 0.377- 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)
0.360041520 0.551394850 0.413709920
0.355600090 0.439615460 0.559028180
0.452859790 0.481920980 0.394767330
0.630755090 0.641165820 0.349332330
0.598651280 0.546781310 0.501620400
0.643327290 0.746713330 0.502988800
0.336809520 0.524838250 0.524378670
0.421671270 0.562185990 0.409405980
0.231431380 0.527663710 0.558448760
0.189291800 0.441203390 0.700300370
0.212170120 0.381869150 0.517699540
0.587656000 0.578653770 0.386636050
0.625110850 0.729656500 0.385824610
0.582095610 0.453787050 0.246509090
0.551033560 0.319583680 0.313322300
0.649240160 0.350494040 0.314887100
0.349878340 0.581571670 0.600260670
0.281646190 0.523029970 0.517196790
0.434635900 0.597145020 0.508272730
0.434749440 0.613591030 0.326376550
0.537437430 0.614642330 0.381121900
0.588300560 0.514286580 0.319578930
0.570269150 0.744476070 0.374367610
0.652882190 0.779050750 0.315969510
0.211695420 0.449540650 0.592789870
0.206120680 0.403167110 0.407271120
0.138807650 0.480215380 0.720473580
0.594502990 0.375727420 0.289608400
0.690164940 0.396719770 0.263828170
0.527065590 0.276300900 0.226180000
0.350070810 0.515664140 0.361352260
0.344471210 0.599754080 0.396641330
0.379752210 0.599902890 0.590773760
0.346917440 0.401021880 0.509697740
0.339887220 0.425753390 0.622720960
0.391956710 0.438342400 0.569053760
0.488950560 0.491464800 0.391703940
0.443303940 0.457598950 0.331774210
0.446668290 0.446374440 0.449264700
0.465408850 0.611675540 0.514421940
0.466780480 0.615913760 0.315175500
0.229687720 0.571870130 0.638762680
0.202468840 0.555770030 0.486890410
0.182587340 0.368126820 0.714499870
0.220794370 0.470447270 0.766314960
0.255432080 0.345276610 0.523477560
0.174553560 0.337293090 0.544324190
0.233138970 0.417752600 0.371262560
0.178121090 0.426543690 0.385068720
0.138030030 0.529835210 0.735378340
0.110779250 0.466448960 0.686913610
0.664160960 0.622824660 0.368089470
0.629999230 0.641982060 0.275674310
0.539908320 0.663687090 0.376526020
0.630773030 0.520222340 0.504459650
0.572549800 0.511267770 0.522019560
0.599570880 0.587346840 0.551153130
0.638074020 0.799482200 0.521185120
0.678921950 0.735300390 0.512353040
0.624342640 0.716173180 0.550757560
0.559839000 0.790331800 0.371455470
0.670803730 0.814715460 0.341046980
0.534422180 0.451820000 0.217837680
0.611315890 0.469952700 0.169091600
0.570906390 0.268710240 0.374318310
0.514152220 0.357302170 0.356457110
0.658432490 0.356575200 0.412487570
0.653013890 0.279073550 0.286860870
0.703539750 0.437434340 0.294113850
0.693190300 0.399588390 0.196485710
0.504815220 0.299518720 0.185287440
0.544527710 0.240804570 0.192262960
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)
0.36004152 0.55139485 0.41370992
0.35560009 0.43961546 0.55902818
0.45285979 0.48192098 0.39476733
0.63075509 0.64116582 0.34933233
0.59865128 0.54678131 0.50162040
0.64332729 0.74671333 0.50298880
0.33680952 0.52483825 0.52437867
0.42167127 0.56218599 0.40940598
0.23143138 0.52766371 0.55844876
0.18929180 0.44120339 0.70030037
0.21217012 0.38186915 0.51769954
0.58765600 0.57865377 0.38663605
0.62511085 0.72965650 0.38582461
0.58209561 0.45378705 0.24650909
0.55103356 0.31958368 0.31332230
0.64924016 0.35049404 0.31488710
0.34987834 0.58157167 0.60026067
0.28164619 0.52302997 0.51719679
0.43463590 0.59714502 0.50827273
0.43474944 0.61359103 0.32637655
0.53743743 0.61464233 0.38112190
0.58830056 0.51428658 0.31957893
0.57026915 0.74447607 0.37436761
0.65288219 0.77905075 0.31596951
0.21169542 0.44954065 0.59278987
0.20612068 0.40316711 0.40727112
0.13880765 0.48021538 0.72047358
0.59450299 0.37572742 0.28960840
0.69016494 0.39671977 0.26382817
0.52706559 0.27630090 0.22618000
0.35007081 0.51566414 0.36135226
0.34447121 0.59975408 0.39664133
0.37975221 0.59990289 0.59077376
0.34691744 0.40102188 0.50969774
0.33988722 0.42575339 0.62272096
0.39195671 0.43834240 0.56905376
0.48895056 0.49146480 0.39170394
0.44330394 0.45759895 0.33177421
0.44666829 0.44637444 0.44926470
0.46540885 0.61167554 0.51442194
0.46678048 0.61591376 0.31517550
0.22968772 0.57187013 0.63876268
0.20246884 0.55577003 0.48689041
0.18258734 0.36812682 0.71449987
0.22079437 0.47044727 0.76631496
0.25543208 0.34527661 0.52347756
0.17455356 0.33729309 0.54432419
0.23313897 0.41775260 0.37126256
0.17812109 0.42654369 0.38506872
0.13803003 0.52983521 0.73537834
0.11077925 0.46644896 0.68691361
0.66416096 0.62282466 0.36808947
0.62999923 0.64198206 0.27567431
0.53990832 0.66368709 0.37652602
0.63077303 0.52022234 0.50445965
0.57254980 0.51126777 0.52201956
0.59957088 0.58734684 0.55115313
0.63807402 0.79948220 0.52118512
0.67892195 0.73530039 0.51235304
0.62434264 0.71617318 0.55075756
0.55983900 0.79033180 0.37145547
0.67080373 0.81471546 0.34104698
0.53442218 0.45182000 0.21783768
0.61131589 0.46995270 0.16909160
0.57090639 0.26871024 0.37431831
0.51415222 0.35730217 0.35645711
0.65843249 0.35657520 0.41248757
0.65301389 0.27907355 0.28686087
0.70353975 0.43743434 0.29411385
0.69319030 0.39958839 0.19648571
0.50481522 0.29951872 0.18528744
0.54452771 0.24080457 0.19226296
position of ions in cartesian coordinates (Angst):
10.80124560 11.02789700 6.20564880
10.66800270 8.79230920 8.38542270
13.58579370 9.63841960 5.92150995
18.92265270 12.82331640 5.23998495
17.95953840 10.93562620 7.52430600
19.29981870 14.93426660 7.54483200
10.10428560 10.49676500 7.86568005
12.65013810 11.24371980 6.14108970
6.94294140 10.55327420 8.37673140
5.67875400 8.82406780 10.50450555
6.36510360 7.63738300 7.76549310
17.62968000 11.57307540 5.79954075
18.75332550 14.59313000 5.78736915
17.46286830 9.07574100 3.69763635
16.53100680 6.39167360 4.69983450
19.47720480 7.00988080 4.72330650
10.49635020 11.63143340 9.00391005
8.44938570 10.46059940 7.75795185
13.03907700 11.94290040 7.62409095
13.04248320 12.27182060 4.89564825
16.12312290 12.29284660 5.71682850
17.64901680 10.28573160 4.79368395
17.10807450 14.88952140 5.61551415
19.58646570 15.58101500 4.73954265
6.35086260 8.99081300 8.89184805
6.18362040 8.06334220 6.10906680
4.16422950 9.60430760 10.80710370
17.83508970 7.51454840 4.34412600
20.70494820 7.93439540 3.95742255
15.81196770 5.52601800 3.39270000
10.50212430 10.31328280 5.42028390
10.33413630 11.99508160 5.94961995
11.39256630 11.99805780 8.86160640
10.40752320 8.02043760 7.64546610
10.19661660 8.51506780 9.34081440
11.75870130 8.76684800 8.53580640
14.66851680 9.82929600 5.87555910
13.29911820 9.15197900 4.97661315
13.40004870 8.92748880 6.73897050
13.96226550 12.23351080 7.71632910
14.00341440 12.31827520 4.72763250
6.89063160 11.43740260 9.58144020
6.07406520 11.11540060 7.30335615
5.47762020 7.36253640 10.71749805
6.62383110 9.40894540 11.49472440
7.66296240 6.90553220 7.85216340
5.23660680 6.74586180 8.16486285
6.99416910 8.35505200 5.56893840
5.34363270 8.53087380 5.77603080
4.14090090 10.59670420 11.03067510
3.32337750 9.32897920 10.30370415
19.92482880 12.45649320 5.52134205
18.89997690 12.83964120 4.13511465
16.19724960 13.27374180 5.64789030
18.92319090 10.40444680 7.56689475
17.17649400 10.22535540 7.83029340
17.98712640 11.74693680 8.26729695
19.14222060 15.98964400 7.81777680
20.36765850 14.70600780 7.68529560
18.73027920 14.32346360 8.26136340
16.79517000 15.80663600 5.57183205
20.12411190 16.29430920 5.11570470
16.03266540 9.03640000 3.26756520
18.33947670 9.39905400 2.53637400
17.12719170 5.37420480 5.61477465
15.42456660 7.14604340 5.34685665
19.75297470 7.13150400 6.18731355
19.59041670 5.58147100 4.30291305
21.10619250 8.74868680 4.41170775
20.79570900 7.99176780 2.94728565
15.14445660 5.99037440 2.77931160
16.33583130 4.81609140 2.88394440
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 4256 (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) : 0.1509825E+04 (-0.4352094E+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 = 15590.60179892
-Hartree energ DENC = -21108.86324904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85128150
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00257122
eigenvalues EBANDS = -1041.61192013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.82529222 eV
energy without entropy = 1509.82786344 energy(sigma->0) = 1509.82614929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255491E+04 (-0.1178465E+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 = 15590.60179892
-Hartree energ DENC = -21108.86324904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85128150
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03429028
eigenvalues EBANDS = -2297.13967778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.33439607 eV
energy without entropy = 254.30010579 energy(sigma->0) = 254.32296598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087273E+03 (-0.6046657E+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 = 15590.60179892
-Hartree energ DENC = -21108.86324904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85128150
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01915156
eigenvalues EBANDS = -2905.85188830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.39295317 eV
energy without entropy = -354.41210472 energy(sigma->0) = -354.39933702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7880220E+02 (-0.7847357E+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 = 15590.60179892
-Hartree energ DENC = -21108.86324904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85128150
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03377972
eigenvalues EBANDS = -2984.66871744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19515415 eV
energy without entropy = -433.22893386 energy(sigma->0) = -433.20641405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1861393E+01 (-0.1858265E+01)
number of electron 183.9999938 magnetization
augmentation part 8.2870575 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21108.86324904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85128150
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400483
eigenvalues EBANDS = -2986.53033520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05654679 eV
energy without entropy = -435.09055163 energy(sigma->0) = -435.06788174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585512E+02 (-0.1489081E+02)
number of electron 183.9999954 magnetization
augmentation part 6.4039654 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21186E+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 = 15590.60179892
-Hartree energ DENC = -21534.78143927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16115612
PAW double counting = 10127.28051789 -9981.78613152
entropy T*S EENTRO = 0.04074675
eigenvalues EBANDS = -2534.95978504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20143055 eV
energy without entropy = -389.24217730 energy(sigma->0) = -389.21501280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3456968E+01 (-0.1248531E+01)
number of electron 183.9999956 magnetization
augmentation part 6.1084982 magnetization
Broyden mixing:
rms(total) = 0.10366E+01 rms(broyden)= 0.10364E+01
rms(prec ) = 0.10612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.2911 1.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21674.80000150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36995607
PAW double counting = 15048.75391823 -14903.99289800
entropy T*S EENTRO = 0.04477243
eigenvalues EBANDS = -2398.96371474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74446301 eV
energy without entropy = -385.78923543 energy(sigma->0) = -385.75938715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427810E+01 (-0.1858891E+00)
number of electron 183.9999956 magnetization
augmentation part 6.2054408 magnetization
Broyden mixing:
rms(total) = 0.41913E+00 rms(broyden)= 0.41908E+00
rms(prec ) = 0.43769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.3112 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21746.29722309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33568234
PAW double counting = 17263.21222953 -17118.67030494
entropy T*S EENTRO = 0.04429253
eigenvalues EBANDS = -2329.78483437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31665350 eV
energy without entropy = -384.36094603 energy(sigma->0) = -384.33141767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5400998E+00 (-0.8469041E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1730612 magnetization
Broyden mixing:
rms(total) = 0.10196E+00 rms(broyden)= 0.10182E+00
rms(prec ) = 0.12094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.3096 1.1308 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21830.46751872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65642114
PAW double counting = 18970.92455516 -18826.69805190
entropy T*S EENTRO = 0.03083444
eigenvalues EBANDS = -2249.06629831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77655366 eV
energy without entropy = -383.80738810 energy(sigma->0) = -383.78683181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4630407E-01 (-0.1761912E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1637638 magnetization
Broyden mixing:
rms(total) = 0.99586E-01 rms(broyden)= 0.99401E-01
rms(prec ) = 0.11761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.2885 1.2578 0.9768 0.9768 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21847.12100157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04469409
PAW double counting = 19004.56034622 -18860.29010655
entropy T*S EENTRO = 0.03975496
eigenvalues EBANDS = -2232.80744125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73024959 eV
energy without entropy = -383.77000455 energy(sigma->0) = -383.74350124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1857316E-01 (-0.2207707E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1631204 magnetization
Broyden mixing:
rms(total) = 0.77479E-01 rms(broyden)= 0.77196E-01
rms(prec ) = 0.92641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.2306 1.4550 1.1253 1.1253 0.9266 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21854.09532728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16692138
PAW double counting = 18999.03124195 -18854.73013314
entropy T*S EENTRO = 0.04414142
eigenvalues EBANDS = -2225.97202528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71167643 eV
energy without entropy = -383.75581785 energy(sigma->0) = -383.72639024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.1697733E-01 (-0.1638382E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1652339 magnetization
Broyden mixing:
rms(total) = 0.98399E-01 rms(broyden)= 0.98032E-01
rms(prec ) = 0.11129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.0307 2.0307 1.0750 1.0750 0.6124 0.6124 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21869.23420201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41916320
PAW double counting = 18986.24229677 -18841.88284421
entropy T*S EENTRO = 0.04178030
eigenvalues EBANDS = -2211.12439767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69469911 eV
energy without entropy = -383.73647941 energy(sigma->0) = -383.70862588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1884320E-01 (-0.1480640E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1634720 magnetization
Broyden mixing:
rms(total) = 0.44530E-01 rms(broyden)= 0.44031E-01
rms(prec ) = 0.57057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.5173 2.5173 1.0893 1.0893 0.7521 0.7521 0.6607 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21876.06647394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54613862
PAW double counting = 18983.31256263 -18838.93645758
entropy T*S EENTRO = 0.04331896
eigenvalues EBANDS = -2204.41844911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67585591 eV
energy without entropy = -383.71917487 energy(sigma->0) = -383.69029556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1090792E-01 (-0.2396144E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1599342 magnetization
Broyden mixing:
rms(total) = 0.25731E-01 rms(broyden)= 0.25586E-01
rms(prec ) = 0.35067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.8625 2.5654 1.1554 1.1554 1.0125 1.0125 0.6185 0.6185 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21897.97815246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92426034
PAW double counting = 18977.68456120 -18833.26180495
entropy T*S EENTRO = 0.03893047
eigenvalues EBANDS = -2182.91624711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66494799 eV
energy without entropy = -383.70387847 energy(sigma->0) = -383.67792482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5675615E-02 (-0.2043257E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1570981 magnetization
Broyden mixing:
rms(total) = 0.21277E-01 rms(broyden)= 0.21213E-01
rms(prec ) = 0.27186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
3.2088 2.5161 1.1868 1.1868 1.0223 0.8708 0.8708 0.5853 0.5853 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21909.98067888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08139535
PAW double counting = 18964.61083917 -18820.17837541
entropy T*S EENTRO = 0.03951570
eigenvalues EBANDS = -2171.08682405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67062361 eV
energy without entropy = -383.71013931 energy(sigma->0) = -383.68379551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6508214E-02 (-0.7222381E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1575150 magnetization
Broyden mixing:
rms(total) = 0.16705E-01 rms(broyden)= 0.16669E-01
rms(prec ) = 0.21388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
3.9137 2.4600 1.8906 1.1739 1.1739 1.0113 1.0113 0.9385 0.5845 0.5845
0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21916.43585235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12033422
PAW double counting = 18944.82115206 -18800.37701084
entropy T*S EENTRO = 0.03869124
eigenvalues EBANDS = -2164.68795067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67713182 eV
energy without entropy = -383.71582306 energy(sigma->0) = -383.69002890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1493020E-01 (-0.5068602E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1580868 magnetization
Broyden mixing:
rms(total) = 0.92060E-02 rms(broyden)= 0.91344E-02
rms(prec ) = 0.11338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
4.8408 2.4650 2.3614 1.1304 1.1304 1.0356 0.8875 0.8875 0.8114 0.5801
0.5801 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21926.65378427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18479820
PAW double counting = 18929.20207776 -18784.75307078
entropy T*S EENTRO = 0.03975647
eigenvalues EBANDS = -2154.55534392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69206202 eV
energy without entropy = -383.73181849 energy(sigma->0) = -383.70531418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6217232E-02 (-0.1813168E-03)
number of electron 183.9999957 magnetization
augmentation part 6.1579106 magnetization
Broyden mixing:
rms(total) = 0.81840E-02 rms(broyden)= 0.81758E-02
rms(prec ) = 0.94776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
4.9924 2.4804 2.3501 1.2300 1.0919 1.0919 0.9084 0.9084 0.7839 0.7839
0.5860 0.5860 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21930.06948531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20028972
PAW double counting = 18925.05780819 -18780.60940317
entropy T*S EENTRO = 0.03948639
eigenvalues EBANDS = -2151.16047959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69827925 eV
energy without entropy = -383.73776565 energy(sigma->0) = -383.71144138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5687292E-02 (-0.9241112E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1571817 magnetization
Broyden mixing:
rms(total) = 0.51743E-02 rms(broyden)= 0.51705E-02
rms(prec ) = 0.63988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
5.6065 2.8627 2.4916 1.3109 1.3109 0.9316 0.9316 1.1374 0.9743 0.9743
0.7991 0.5806 0.5806 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21931.10490110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19792893
PAW double counting = 18929.65683934 -18785.20944926
entropy T*S EENTRO = 0.03946860
eigenvalues EBANDS = -2150.12735756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70396654 eV
energy without entropy = -383.74343515 energy(sigma->0) = -383.71712274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8192734E-02 (-0.4656392E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1568063 magnetization
Broyden mixing:
rms(total) = 0.32663E-02 rms(broyden)= 0.32631E-02
rms(prec ) = 0.39548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
6.4882 2.9697 2.4125 1.3876 1.3876 1.3778 0.9068 0.9068 0.9124 0.9124
0.9085 0.8275 0.5806 0.5806 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21933.07829737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19802934
PAW double counting = 18938.07811126 -18793.63159969
entropy T*S EENTRO = 0.03965696
eigenvalues EBANDS = -2148.16156429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71215928 eV
energy without entropy = -383.75181624 energy(sigma->0) = -383.72537826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3275021E-02 (-0.2873994E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1567865 magnetization
Broyden mixing:
rms(total) = 0.30349E-02 rms(broyden)= 0.30211E-02
rms(prec ) = 0.35672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
7.0304 3.3801 2.2799 2.2799 1.2067 1.2067 0.9744 0.9744 1.0326 1.0326
0.8963 0.8963 0.5816 0.5816 0.7437 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21933.75000642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19375472
PAW double counting = 18938.07215437 -18793.62418913
entropy T*S EENTRO = 0.03969451
eigenvalues EBANDS = -2147.49034687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71543430 eV
energy without entropy = -383.75512881 energy(sigma->0) = -383.72866580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3755505E-02 (-0.2641214E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1567015 magnetization
Broyden mixing:
rms(total) = 0.16123E-02 rms(broyden)= 0.16085E-02
rms(prec ) = 0.18807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
7.5405 3.8113 2.4018 2.4018 1.3784 1.3784 0.9307 0.9307 1.0561 1.0561
0.9200 0.9200 0.2775 0.5816 0.5816 0.8955 0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.13739964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18714531
PAW double counting = 18940.13380310 -18795.68537758
entropy T*S EENTRO = 0.03968880
eigenvalues EBANDS = -2147.10055431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71918980 eV
energy without entropy = -383.75887860 energy(sigma->0) = -383.73241940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1645591E-02 (-0.1009472E-04)
number of electron 183.9999957 magnetization
augmentation part 6.1567327 magnetization
Broyden mixing:
rms(total) = 0.96319E-03 rms(broyden)= 0.96238E-03
rms(prec ) = 0.11367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.8477 3.9970 2.4129 2.4129 1.3494 1.3494 0.2775 0.9016 0.9016 1.1104
1.1104 0.5816 0.5816 1.0338 1.0338 0.8741 0.8741 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.25778655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18338357
PAW double counting = 18939.35517580 -18794.90621349
entropy T*S EENTRO = 0.03967884
eigenvalues EBANDS = -2146.97857809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72083539 eV
energy without entropy = -383.76051424 energy(sigma->0) = -383.73406168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5714913E-03 (-0.2082961E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1567613 magnetization
Broyden mixing:
rms(total) = 0.72654E-03 rms(broyden)= 0.72510E-03
rms(prec ) = 0.87025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
8.0587 4.2121 2.4709 2.4709 1.5574 1.5574 0.2775 1.2018 1.2018 0.9257
0.9257 0.5815 0.5815 1.0289 1.0289 0.8587 0.8587 0.8620 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.29035876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18226102
PAW double counting = 18939.10985074 -18794.66087462
entropy T*S EENTRO = 0.03965050
eigenvalues EBANDS = -2146.94544028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72140689 eV
energy without entropy = -383.76105738 energy(sigma->0) = -383.73462372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4958662E-03 (-0.2093697E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1568095 magnetization
Broyden mixing:
rms(total) = 0.51958E-03 rms(broyden)= 0.51868E-03
rms(prec ) = 0.60490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
8.2488 4.8876 2.5772 2.5772 1.4176 1.4176 1.5007 1.3804 1.3804 0.2775
0.9174 0.9174 0.5815 0.5815 1.0341 1.0341 0.8799 0.8799 0.8645 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.29525065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18104663
PAW double counting = 18938.65508923 -18794.20592003
entropy T*S EENTRO = 0.03965788
eigenvalues EBANDS = -2146.94003033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72190275 eV
energy without entropy = -383.76156063 energy(sigma->0) = -383.73512204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2877530E-03 (-0.1017000E-05)
number of electron 183.9999957 magnetization
augmentation part 6.1568040 magnetization
Broyden mixing:
rms(total) = 0.34918E-03 rms(broyden)= 0.34906E-03
rms(prec ) = 0.40762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7419
8.4241 5.3183 2.8393 2.6458 1.9806 1.4556 1.4556 1.3882 1.3882 0.2775
0.9253 0.9253 1.0848 1.0848 0.5815 0.5815 0.8875 0.8875 0.8946 0.8695
0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.29994148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18084258
PAW double counting = 18938.86163727 -18794.41248168
entropy T*S EENTRO = 0.03964567
eigenvalues EBANDS = -2146.93539738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72219050 eV
energy without entropy = -383.76183617 energy(sigma->0) = -383.73540573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1681656E-03 (-0.9360905E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1567687 magnetization
Broyden mixing:
rms(total) = 0.19658E-03 rms(broyden)= 0.19629E-03
rms(prec ) = 0.23173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.4236 5.5709 3.0969 2.5375 1.8514 1.8514 1.4185 1.4185 0.2775 0.9239
0.9239 1.2620 1.2620 0.5815 0.5815 0.8864 0.8864 1.0764 0.9856 0.9856
0.8412 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.31303636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18094117
PAW double counting = 18938.67375044 -18794.22470071
entropy T*S EENTRO = 0.03964561
eigenvalues EBANDS = -2146.92246333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72235867 eV
energy without entropy = -383.76200428 energy(sigma->0) = -383.73557387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4423967E-04 (-0.1709740E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1567643 magnetization
Broyden mixing:
rms(total) = 0.17317E-03 rms(broyden)= 0.17294E-03
rms(prec ) = 0.19860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
8.5331 5.6906 3.0925 2.5281 1.8928 1.8928 1.8691 1.4298 1.4298 0.2775
0.9251 0.9251 1.2260 1.2260 0.5815 0.5815 1.0374 1.0374 0.8789 0.8789
0.8708 0.8708 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.31979177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18101566
PAW double counting = 18938.57094766 -18794.12194155
entropy T*S EENTRO = 0.03965351
eigenvalues EBANDS = -2146.91579093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72240291 eV
energy without entropy = -383.76205642 energy(sigma->0) = -383.73562075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3920110E-04 (-0.1352029E-06)
number of electron 183.9999957 magnetization
augmentation part 6.1567636 magnetization
Broyden mixing:
rms(total) = 0.14734E-03 rms(broyden)= 0.14727E-03
rms(prec ) = 0.16299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
8.6240 6.0001 3.5265 2.5367 2.2127 1.9776 1.9776 1.2740 1.2740 0.2775
0.9246 0.9246 1.2239 1.2239 0.5815 0.5815 1.1084 1.1084 0.8843 0.8843
0.9306 0.9306 0.8486 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.32980771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18108509
PAW double counting = 18938.50105158 -18794.05207760
entropy T*S EENTRO = 0.03965240
eigenvalues EBANDS = -2146.90585038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72244211 eV
energy without entropy = -383.76209451 energy(sigma->0) = -383.73565958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2059308E-04 (-0.8129036E-07)
number of electron 183.9999957 magnetization
augmentation part 6.1567648 magnetization
Broyden mixing:
rms(total) = 0.60439E-04 rms(broyden)= 0.60223E-04
rms(prec ) = 0.71820E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
8.7068 6.2009 3.7461 2.4887 2.4887 1.9900 1.9900 1.3665 1.3665 1.6060
0.2775 0.9252 0.9252 1.2095 1.2095 0.5815 0.5815 1.0752 1.0752 0.8817
0.8817 0.9396 0.8809 0.8809 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.33411674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18114610
PAW double counting = 18938.48395361 -18794.03496804
entropy T*S EENTRO = 0.03964780
eigenvalues EBANDS = -2146.90162995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72246270 eV
energy without entropy = -383.76211050 energy(sigma->0) = -383.73567864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1112355E-04 (-0.6644456E-07)
number of electron 183.9999957 magnetization
augmentation part 6.1567659 magnetization
Broyden mixing:
rms(total) = 0.97080E-04 rms(broyden)= 0.97018E-04
rms(prec ) = 0.10300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7986
8.8419 6.5294 4.2344 2.5927 2.5927 1.5351 1.5351 1.6930 1.6930 1.1900
1.1900 0.2775 0.9247 0.9247 1.2405 1.2405 1.2357 0.5815 0.5815 0.8832
0.8832 0.9951 0.9951 0.8427 0.8427 0.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.33540742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18114892
PAW double counting = 18938.55250214 -18794.10349357
entropy T*S EENTRO = 0.03964766
eigenvalues EBANDS = -2146.90037606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72247383 eV
energy without entropy = -383.76212149 energy(sigma->0) = -383.73568971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5902817E-05 (-0.2371117E-07)
number of electron 183.9999957 magnetization
augmentation part 6.1567659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15590.60179892
-Hartree energ DENC = -21934.33765799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18115553
PAW double counting = 18938.53224775 -18794.08324830
entropy T*S EENTRO = 0.03964808
eigenvalues EBANDS = -2146.89812931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72247973 eV
energy without entropy = -383.76212781 energy(sigma->0) = -383.73569576
--------------------------------------------------------------------------------------------------------
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 -57.2778 2 -57.2975 3 -57.3942 4 -57.9616 5 -57.8702
6 -58.2817 7 -92.9471 8 -92.9768 9 -93.1234 10 -92.9382
11 -92.9070 12 -93.5755 13 -93.8556 14 -93.4135 15 -93.0043
16 -93.1668 17 -79.2596 18 -79.7172 19 -79.9279 20 -79.5370
21 -80.0392 22 -80.1344 23 -80.8108 24 -80.5369 25 -72.0800
26 -72.2917 27 -72.4496 28 -72.1814 29 -72.6916 30 -72.3229
31 -41.3804 32 -41.2981 33 -43.3520 34 -41.1122 35 -41.0738
36 -41.1272 37 -41.2144 38 -41.2014 39 -41.2059 40 -44.2369
41 -43.7398 42 -39.8961 43 -39.8089 44 -39.9663 45 -39.9572
46 -39.8746 47 -39.9272 48 -43.0040 49 -43.0172 50 -43.1304
51 -43.1438 52 -42.0577 53 -41.9829 54 -43.9257 55 -41.6636
56 -41.6255 57 -41.7062 58 -42.0965 59 -42.0657 60 -42.0435
61 -45.1184 62 -44.9586 63 -40.1533 64 -40.1472 65 -40.0894
66 -40.0648 67 -40.0940 68 -40.1002 69 -43.4316 70 -43.3952
71 -43.0435 72 -43.0596
E-fermi : -5.2984 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3329 2.00000
2 -24.8022 2.00000
3 -24.5525 2.00000
4 -24.4239 2.00000
5 -24.0328 2.00000
6 -24.0035 2.00000
7 -23.8064 2.00000
8 -23.4820 2.00000
9 -20.8551 2.00000
10 -20.6135 2.00000
11 -20.4862 2.00000
12 -20.4366 2.00000
13 -19.8160 2.00000
14 -19.6355 2.00000
15 -17.5697 2.00000
16 -17.0968 2.00000
17 -16.8383 2.00000
18 -16.6946 2.00000
19 -16.3517 2.00000
20 -16.0362 2.00000
21 -14.1297 2.00000
22 -13.7318 2.00000
23 -13.5175 2.00000
24 -13.0236 2.00000
25 -12.8791 2.00000
26 -12.8681 2.00000
27 -12.7617 2.00000
28 -12.5754 2.00000
29 -12.2285 2.00000
30 -12.0356 2.00000
31 -11.8334 2.00000
32 -11.7683 2.00000
33 -11.5785 2.00000
34 -11.4879 2.00000
35 -11.4764 2.00000
36 -11.4177 2.00000
37 -10.8989 2.00000
38 -10.5240 2.00000
39 -10.4671 2.00000
40 -10.3383 2.00000
41 -10.1333 2.00000
42 -10.0123 2.00000
43 -9.8555 2.00000
44 -9.8006 2.00000
45 -9.7300 2.00000
46 -9.7179 2.00000
47 -9.6595 2.00000
48 -9.6158 2.00000
49 -9.4850 2.00000
50 -9.4548 2.00000
51 -9.3779 2.00000
52 -9.2495 2.00000
53 -9.1703 2.00000
54 -9.1120 2.00000
55 -9.0336 2.00000
56 -8.9623 2.00000
57 -8.8561 2.00000
58 -8.7910 2.00000
59 -8.7668 2.00000
60 -8.5640 2.00000
61 -8.5298 2.00000
62 -8.4993 2.00000
63 -8.3766 2.00000
64 -8.2722 2.00000
65 -8.2464 2.00000
66 -8.1914 2.00000
67 -8.0697 2.00000
68 -7.8893 2.00000
69 -7.8500 2.00000
70 -7.7195 2.00000
71 -7.5729 2.00000
72 -7.5265 2.00000
73 -7.4731 2.00000
74 -7.4214 2.00000
75 -7.3972 2.00000
76 -7.2408 2.00000
77 -7.1750 2.00000
78 -7.1571 2.00000
79 -7.0181 2.00000
80 -6.9929 2.00000
81 -6.7863 2.00000
82 -6.6142 2.00000
83 -6.5130 2.00000
84 -6.4127 2.00000
85 -6.2982 2.00000
86 -6.2547 2.00000
87 -6.1713 2.00000
88 -5.8100 2.00178
89 -5.7840 2.00318
90 -5.5034 2.05504
91 -5.4886 2.03848
92 -5.4334 1.90153
93 -1.0580 -0.00000
94 -0.6167 -0.00000
95 -0.4536 -0.00000
96 -0.3647 -0.00000
97 -0.3339 -0.00000
98 -0.2123 -0.00000
99 -0.1175 -0.00000
100 0.0929 0.00000
101 0.1305 0.00000
102 0.1473 0.00000
103 0.1914 0.00000
104 0.2872 0.00000
105 0.3331 0.00000
106 0.3764 0.00000
107 0.4271 0.00000
108 0.4479 0.00000
109 0.4867 0.00000
110 0.5203 0.00000
111 0.5458 0.00000
112 0.6056 0.00000
113 0.6258 0.00000
114 0.6424 0.00000
115 0.7241 0.00000
116 0.7375 0.00000
117 0.7476 0.00000
118 0.7843 0.00000
119 0.8161 0.00000
120 0.8765 0.00000
121 0.8973 0.00000
122 0.9295 0.00000
123 0.9467 0.00000
124 0.9735 0.00000
125 0.9988 0.00000
126 1.0264 0.00000
127 1.0531 0.00000
128 1.0740 0.00000
129 1.0924 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.300 -0.002 0.001 8.415 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.404
-0.002 -0.003 8.415 0.004 -0.002 -18.601 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.585 -0.006
0.005 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.579
total augmentation occupancy for first ion, spin component: 1
7.276 -3.085 0.058 -0.174 -0.109 0.008 -0.027 -0.017
-3.085 1.333 -0.042 0.139 0.082 -0.004 0.015 0.009
0.058 -0.042 1.593 -0.001 0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.597 -0.006 0.005 0.129 0.003
-0.109 0.082 0.000 -0.006 1.598 -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 4828.82487 5212.20934 5549.55515 2000.38736 931.61468 -2159.01626
Hartree 6590.54072 7284.94314 8058.85144 1727.24069 760.71527 -1977.22819
E(xc) -723.02250 -723.76334 -724.93846 0.69810 0.41266 -0.18464
Local -13353.57659-14474.16770-15644.79584 -3700.93461 -1665.24817 4140.96398
n-local -65.00973 -62.96348 -66.63376 0.64110 0.51051 0.45059
augment 8.17003 9.80720 13.56938 -1.42785 -1.08803 -0.17984
Kinetic 2689.49527 2729.98142 2789.85499 -26.36309 -26.76964 -4.96382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8151820 -11.1906827 -11.7743612 0.2417067 0.1472856 -0.1581831
in kB -2.1033352 -1.9921620 -2.0960683 0.0430286 0.0262197 -0.0281597
external PRESSURE = -2.0638552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.177E+02 0.479E+02 -.561E+02 -.215E+02 -.514E+02 0.576E+02 0.382E+01 0.350E+01 -.153E+01 -.225E-04 -.159E-04 0.253E-04
-.227E+02 -.315E+02 -.763E+02 0.229E+02 0.355E+02 0.800E+02 -.129E+00 -.390E+01 -.367E+01 -.116E-04 -.632E-05 0.183E-04
-.137E+02 -.760E+02 -.407E+02 0.129E+02 0.812E+02 0.421E+02 0.760E+00 -.512E+01 -.140E+01 -.192E-04 0.542E-05 0.125E-04
-.851E+02 -.581E+01 -.327E+02 0.903E+02 0.469E+01 0.335E+02 -.521E+01 0.111E+01 -.748E+00 0.145E-04 -.257E-04 0.554E-05
0.272E+01 0.644E+01 -.701E+02 -.549E+01 -.940E+01 0.736E+02 0.277E+01 0.296E+01 -.356E+01 -.217E-04 -.245E-04 0.178E-04
0.433E+02 -.121E+03 0.792E+01 -.462E+02 0.129E+03 -.836E+01 0.288E+01 -.779E+01 0.434E+00 -.271E-04 0.172E-04 -.408E-05
-.810E+02 -.955E+02 -.180E+02 0.857E+02 0.102E+03 0.210E+02 -.469E+01 -.618E+01 -.298E+01 0.257E-04 0.198E-04 0.229E-04
0.333E+02 0.683E+01 0.466E+02 -.362E+02 -.687E+01 -.475E+02 0.295E+01 0.415E-01 0.897E+00 -.131E-04 0.292E-04 -.152E-04
-.318E+02 -.616E+01 0.639E+02 0.336E+02 0.684E+01 -.663E+02 -.181E+01 -.673E+00 0.242E+01 -.908E-05 0.161E-04 -.214E-04
-.140E+02 0.544E+02 -.348E+02 0.151E+02 -.565E+02 0.367E+02 -.116E+01 0.212E+01 -.190E+01 0.842E-05 0.189E-04 0.518E-04
0.294E+02 0.202E+02 -.221E+02 -.318E+02 -.187E+02 0.235E+02 0.234E+01 -.156E+01 -.138E+01 -.183E-04 0.274E-04 0.429E-04
-.374E+02 0.235E+02 -.495E+02 0.380E+02 -.233E+02 0.525E+02 -.559E+00 -.220E+00 -.300E+01 0.106E-05 0.476E-05 0.315E-04
-.325E+02 0.596E+02 0.876E+01 0.327E+02 -.625E+02 -.961E+01 -.264E+00 0.294E+01 0.843E+00 -.328E-05 0.250E-04 0.122E-04
-.750E+02 -.489E+02 -.252E+02 0.780E+02 0.547E+02 0.285E+02 -.293E+01 -.576E+01 -.328E+01 0.207E-04 0.445E-04 0.313E-04
-.472E+02 0.548E+01 0.874E+02 0.479E+02 -.512E+01 -.947E+02 -.702E+00 -.356E+00 0.720E+01 -.187E-05 0.160E-04 -.540E-04
0.583E+02 -.411E+01 0.620E+02 -.630E+02 0.730E+01 -.662E+02 0.477E+01 -.321E+01 0.425E+01 -.392E-04 0.466E-04 -.337E-04
-.320E+02 0.784E+02 0.509E+02 0.356E+02 -.834E+02 -.544E+02 -.362E+01 0.506E+01 0.352E+01 0.238E-04 -.146E-04 -.329E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.618E+02 0.515E+01 0.256E-12 -.384E-12 -.107E-12 0.103E+03 0.618E+02 -.516E+01 -.993E-03 0.716E-03 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80125 11.02790 6.20565 0.006559 0.001313 -0.014490
10.66800 8.79231 8.38542 0.037123 -0.028413 0.020921
13.58579 9.63842 5.92151 0.001153 -0.006503 0.003829
18.92265 12.82332 5.23998 0.001516 -0.005704 -0.002926
17.95954 10.93563 7.52431 -0.006251 -0.001974 -0.006849
19.29982 14.93427 7.54483 0.001202 -0.006382 -0.003380
10.10429 10.49677 7.86568 -0.174524 -0.030842 -0.047660
12.65014 11.24372 6.14109 0.030487 -0.004657 -0.005196
6.94294 10.55327 8.37673 -0.139774 -0.013773 0.062702
5.67875 8.82407 10.50451 -0.011291 0.014486 -0.023001
6.36510 7.63738 7.76549 -0.009833 0.018023 -0.006915
17.62968 11.57308 5.79954 -0.021796 0.060646 0.041219
18.75333 14.59313 5.78737 -0.001105 0.004038 0.000429
17.46287 9.07574 3.69764 -0.036985 0.025829 0.033423
16.53101 6.39167 4.69983 -0.131508 -0.158830 -0.165990
19.47720 7.00988 4.72331 -0.144417 -0.013767 0.052090
10.49635 11.63143 9.00391 -0.020535 0.011914 0.033405
8.44939 10.46060 7.75795 0.265838 0.000116 -0.044369
13.03908 11.94290 7.62409 0.002668 -0.006058 0.015792
13.04248 12.27182 4.89565 0.031444 -0.007496 0.000412
16.12312 12.29285 5.71683 0.007824 -0.016760 -0.001035
17.64902 10.28573 4.79368 -0.007602 -0.084167 -0.075495
17.10807 14.88952 5.61551 -0.001910 -0.000864 0.004238
19.58647 15.58102 4.73954 -0.009755 -0.004776 -0.002941
6.35086 8.99081 8.89185 0.011295 0.023545 -0.001555
6.18362 8.06334 6.10907 -0.009616 0.003893 0.008091
4.16423 9.60431 10.80710 0.018369 -0.012959 -0.002388
17.83509 7.51455 4.34413 0.179593 0.068579 0.015728
20.70495 7.93440 3.95742 0.038376 0.034198 -0.036213
15.81197 5.52602 3.39270 0.020850 0.032551 0.050824
10.50212 10.31328 5.42028 0.001810 -0.003420 0.005805
10.33414 11.99508 5.94962 -0.000740 0.002212 0.000390
11.39257 11.99806 8.86161 0.041986 0.017812 -0.001095
10.40752 8.02044 7.64547 -0.005866 0.004731 -0.006898
10.19662 8.51507 9.34081 -0.005306 0.003820 -0.002811
11.75870 8.76685 8.53581 -0.021866 0.000216 -0.001514
14.66852 9.82930 5.87556 -0.003682 -0.008024 0.008421
13.29912 9.15198 4.97661 -0.000488 -0.006578 0.003498
13.40005 8.92749 6.73897 -0.004171 -0.009353 0.009867
13.96227 12.23351 7.71633 -0.005442 -0.010007 0.000817
14.00341 12.31828 4.72763 -0.014115 -0.011045 0.010431
6.89063 11.43740 9.58144 0.005801 0.003140 -0.006360
6.07407 11.11540 7.30336 -0.001021 0.002903 0.000044
5.47762 7.36254 10.71750 0.008378 -0.001928 0.003059
6.62383 9.40895 11.49472 0.012111 0.003885 0.004920
7.66296 6.90553 7.85216 0.003544 -0.004205 -0.000846
5.23661 6.74586 8.16486 -0.002537 0.003982 -0.001500
6.99417 8.35505 5.56894 0.002187 0.004390 -0.001189
5.34363 8.53087 5.77603 0.013240 0.000520 0.004242
4.14090 10.59670 11.03068 0.004834 0.002004 -0.000257
3.32338 9.32898 10.30370 0.011271 -0.000405 0.005006
19.92483 12.45649 5.52134 -0.004448 0.000179 -0.002052
18.89998 12.83964 4.13511 -0.002986 0.000253 0.001173
16.19725 13.27374 5.64789 0.002254 0.020135 -0.000135
18.92319 10.40445 7.56689 -0.010715 0.002672 0.002150
17.17649 10.22536 7.83029 -0.007935 0.003539 0.000699
17.98713 11.74694 8.26730 -0.009170 0.008314 -0.000691
19.14222 15.98964 7.81778 -0.000502 0.003328 0.000460
20.36766 14.70601 7.68530 -0.002162 -0.001316 -0.001526
18.73028 14.32346 8.26136 -0.000298 -0.001037 0.000508
16.79517 15.80664 5.57183 -0.004909 0.001741 0.000355
20.12411 16.29431 5.11570 -0.000598 0.002853 0.001105
16.03267 9.03640 3.26757 0.010109 0.002876 -0.005927
18.33948 9.39905 2.53637 0.006572 0.003319 -0.000100
17.12719 5.37420 5.61477 0.016695 0.000754 0.020034
15.42457 7.14604 5.34686 -0.008743 0.017417 0.017177
19.75297 7.13150 6.18731 0.002891 0.005601 -0.012995
19.59042 5.58147 4.30291 0.012336 0.000125 -0.006803
21.10619 8.74869 4.41171 0.012115 0.012783 0.009106
20.79571 7.99177 2.94729 0.003010 0.003579 -0.017988
15.14446 5.99037 2.77931 0.043300 -0.026109 0.032814
16.33583 4.81609 2.88394 -0.024135 0.049141 0.025907
-----------------------------------------------------------------------------------
total drift: -0.026052 -0.004969 -0.017178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7224797307 eV
energy without entropy= -383.7621278122 energy(sigma->0) = -383.73569576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.667 0.956 0.331 1.954
8 0.673 0.961 0.317 1.951
9 0.673 0.967 0.277 1.917
10 0.679 0.981 0.235 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.956 0.335 1.955
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.277 1.913
15 0.678 0.983 0.237 1.898
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.203
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.940 0.011 4.197
21 1.243 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.197 0.006 3.178
29 0.959 2.245 0.014 3.218
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.153
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 0.152
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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 305.218
User time (sec): 300.231
System time (sec): 4.986
Elapsed time (sec): 305.294
Maximum memory used (kb): 2883296.
Average memory used (kb): N/A
Minor page faults: 242179
Major page faults: 0
Voluntary context switches: 3634