./iterations/neb0_image05_iter15_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:01:24
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 0.366 0.566 0.413- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.458 0.496 0.393- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.619 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.538 0.516- 9 1.64 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.325- 41 0.98 8 1.67
21 0.533 0.601 0.383- 54 0.99 12 1.67
22 0.583 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72
27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.77
29 0.685 0.382 0.265- 70 1.02 69 1.02 16 1.72
30 0.521 0.262 0.228- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.11
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.10
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.460 0.448- 3 1.10
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.629 0.313- 20 0.98
42 0.235 0.586 0.638- 9 1.49
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.535 0.651 0.378- 21 0.99
55 0.625 0.506 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 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)
0.365823350 0.565898060 0.412523310
0.361326320 0.454050770 0.557879460
0.458019080 0.495619750 0.393468140
0.625281360 0.626847760 0.350460730
0.593078080 0.532302180 0.502915040
0.637621530 0.732276300 0.504233880
0.342435680 0.539313600 0.523059330
0.427455420 0.576481390 0.407982430
0.237029120 0.542074390 0.557386370
0.194898550 0.455635360 0.699031820
0.217915300 0.396219530 0.516516410
0.582589910 0.564321790 0.387952000
0.619477320 0.715228730 0.387047320
0.576344420 0.439335380 0.247844530
0.545210770 0.304978810 0.314388100
0.643426160 0.335951400 0.316158980
0.355570720 0.596015050 0.599251720
0.287467990 0.537558600 0.516124030
0.440133420 0.611900040 0.506913890
0.439826130 0.628707210 0.325102390
0.532945560 0.601467470 0.382601280
0.582794540 0.499798810 0.320676450
0.564617340 0.730086760 0.375532710
0.647236280 0.764563230 0.317186380
0.217357210 0.463903970 0.591574530
0.211836920 0.417538880 0.406118980
0.144455270 0.494645790 0.719236380
0.588943060 0.361343200 0.290835360
0.684539800 0.382160420 0.264977130
0.521395650 0.261988010 0.227564500
0.355732180 0.530172430 0.360194950
0.350128540 0.614248780 0.395459340
0.385429120 0.614393550 0.589509300
0.352644350 0.415463770 0.508539590
0.345617600 0.440222620 0.621578230
0.397670000 0.452826000 0.567811090
0.493980390 0.505572190 0.390344110
0.448691820 0.471695890 0.330151410
0.452009370 0.460290880 0.448324340
0.471026770 0.625777790 0.513236370
0.471777810 0.629427240 0.312980920
0.235303860 0.586223660 0.637653980
0.208137470 0.570173460 0.485773490
0.188193290 0.382587390 0.713313430
0.226419350 0.484829840 0.765057270
0.261183700 0.359698510 0.522333970
0.180325820 0.351614890 0.543113940
0.238822690 0.432108680 0.370054390
0.183807680 0.440853020 0.383920700
0.143684610 0.544261340 0.734198310
0.116417440 0.480909210 0.685641310
0.658585120 0.608462060 0.369235990
0.624361320 0.627544720 0.276826430
0.535275700 0.650705540 0.378022930
0.625158890 0.505757960 0.505585780
0.566917570 0.496813540 0.523106360
0.593961620 0.572852460 0.552445470
0.632363080 0.785044590 0.522387700
0.673212970 0.720879520 0.513595530
0.618643260 0.701736060 0.551994120
0.554151860 0.775918940 0.372599190
0.665133030 0.800287410 0.342231330
0.528709410 0.437454910 0.219125350
0.605616940 0.455464710 0.170428830
0.565223830 0.254230910 0.375609360
0.508407650 0.343048290 0.357738900
0.652726270 0.342053210 0.413690200
0.647240560 0.264516300 0.288051120
0.697758680 0.422967100 0.295367050
0.687481090 0.385092130 0.197671440
0.499171400 0.285110300 0.186533110
0.538765950 0.226431840 0.193571420
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)
0.36582335 0.56589806 0.41252331
0.36132632 0.45405077 0.55787946
0.45801908 0.49561975 0.39346814
0.62528136 0.62684776 0.35046073
0.59307808 0.53230218 0.50291504
0.63762153 0.73227630 0.50423388
0.34243568 0.53931360 0.52305933
0.42745542 0.57648139 0.40798243
0.23702912 0.54207439 0.55738637
0.19489855 0.45563536 0.69903182
0.21791530 0.39621953 0.51651641
0.58258991 0.56432179 0.38795200
0.61947732 0.71522873 0.38704732
0.57634442 0.43933538 0.24784453
0.54521077 0.30497881 0.31438810
0.64342616 0.33595140 0.31615898
0.35557072 0.59601505 0.59925172
0.28746799 0.53755860 0.51612403
0.44013342 0.61190004 0.50691389
0.43982613 0.62870721 0.32510239
0.53294556 0.60146747 0.38260128
0.58279454 0.49979881 0.32067645
0.56461734 0.73008676 0.37553271
0.64723628 0.76456323 0.31718638
0.21735721 0.46390397 0.59157453
0.21183692 0.41753888 0.40611898
0.14445527 0.49464579 0.71923638
0.58894306 0.36134320 0.29083536
0.68453980 0.38216042 0.26497713
0.52139565 0.26198801 0.22756450
0.35573218 0.53017243 0.36019495
0.35012854 0.61424878 0.39545934
0.38542912 0.61439355 0.58950930
0.35264435 0.41546377 0.50853959
0.34561760 0.44022262 0.62157823
0.39767000 0.45282600 0.56781109
0.49398039 0.50557219 0.39034411
0.44869182 0.47169589 0.33015141
0.45200937 0.46029088 0.44832434
0.47102677 0.62577779 0.51323637
0.47177781 0.62942724 0.31298092
0.23530386 0.58622366 0.63765398
0.20813747 0.57017346 0.48577349
0.18819329 0.38258739 0.71331343
0.22641935 0.48482984 0.76505727
0.26118370 0.35969851 0.52233397
0.18032582 0.35161489 0.54311394
0.23882269 0.43210868 0.37005439
0.18380768 0.44085302 0.38392070
0.14368461 0.54426134 0.73419831
0.11641744 0.48090921 0.68564131
0.65858512 0.60846206 0.36923599
0.62436132 0.62754472 0.27682643
0.53527570 0.65070554 0.37802293
0.62515889 0.50575796 0.50558578
0.56691757 0.49681354 0.52310636
0.59396162 0.57285246 0.55244547
0.63236308 0.78504459 0.52238770
0.67321297 0.72087952 0.51359553
0.61864326 0.70173606 0.55199412
0.55415186 0.77591894 0.37259919
0.66513303 0.80028741 0.34223133
0.52870941 0.43745491 0.21912535
0.60561694 0.45546471 0.17042883
0.56522383 0.25423091 0.37560936
0.50840765 0.34304829 0.35773890
0.65272627 0.34205321 0.41369020
0.64724056 0.26451630 0.28805112
0.69775868 0.42296710 0.29536705
0.68748109 0.38509213 0.19767144
0.49917140 0.28511030 0.18653311
0.53876595 0.22643184 0.19357142
position of ions in cartesian coordinates (Angst):
10.97470050 11.31796120 6.18784965
10.83978960 9.08101540 8.36819190
13.74057240 9.91239500 5.90202210
18.75844080 12.53695520 5.25691095
17.79234240 10.64604360 7.54372560
19.12864590 14.64552600 7.56350820
10.27307040 10.78627200 7.84588995
12.82366260 11.52962780 6.11973645
7.11087360 10.84148780 8.36079555
5.84695650 9.11270720 10.48547730
6.53745900 7.92439060 7.74774615
17.47769730 11.28643580 5.81928000
18.58431960 14.30457460 5.80570980
17.29033260 8.78670760 3.71766795
16.35632310 6.09957620 4.71582150
19.30278480 6.71902800 4.74238470
10.66712160 11.92030100 8.98877580
8.62403970 10.75117200 7.74186045
13.20400260 12.23800080 7.60370835
13.19478390 12.57414420 4.87653585
15.98836680 12.02934940 5.73901920
17.48383620 9.99597620 4.81014675
16.93852020 14.60173520 5.63299065
19.41708840 15.29126460 4.75779570
6.52071630 9.27807940 8.87361795
6.35510760 8.35077760 6.09178470
4.33365810 9.89291580 10.78854570
17.66829180 7.22686400 4.36253040
20.53619400 7.64320840 3.97465695
15.64186950 5.23976020 3.41346750
10.67196540 10.60344860 5.40292425
10.50385620 12.28497560 5.93189010
11.56287360 12.28787100 8.84263950
10.57933050 8.30927540 7.62809385
10.36852800 8.80445240 9.32367345
11.93010000 9.05652000 8.51716635
14.81941170 10.11144380 5.85516165
13.46075460 9.43391780 4.95227115
13.56028110 9.20581760 6.72486510
14.13080310 12.51555580 7.69854555
14.15333430 12.58854480 4.69471380
7.05911580 11.72447320 9.56480970
6.24412410 11.40346920 7.28660235
5.64579870 7.65174780 10.69970145
6.79258050 9.69659680 11.47585905
7.83551100 7.19397020 7.83500955
5.40977460 7.03229780 8.14670910
7.16468070 8.64217360 5.55081585
5.51423040 8.81706040 5.75881050
4.31053830 10.88522680 11.01297465
3.49252320 9.61818420 10.28461965
19.75755360 12.16924120 5.53853985
18.73083960 12.55089440 4.15239645
16.05827100 13.01411080 5.67034395
18.75476670 10.11515920 7.58378670
17.00752710 9.93627080 7.84659540
17.81884860 11.45704920 8.28668205
18.97089240 15.70089180 7.83581550
20.19638910 14.41759040 7.70393295
18.55929780 14.03472120 8.27991180
16.62455580 15.51837880 5.58898785
19.95399090 16.00574820 5.13346995
15.86128230 8.74909820 3.28688025
18.16850820 9.10929420 2.55643245
16.95671490 5.08461820 5.63414040
15.25222950 6.86096580 5.36608350
19.58178810 6.84106420 6.20535300
19.41721680 5.29032600 4.32076680
20.93276040 8.45934200 4.43050575
20.62443270 7.70184260 2.96507160
14.97514200 5.70220600 2.79799665
16.16297850 4.52863680 2.90357130
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2391
Maximum index for augmentation-charges 4248 (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) : 0.1512056E+04 (-0.4353757E+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 = 16142.82818239
-Hartree energ DENC = -21659.91618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12979960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04110886
eigenvalues EBANDS = -1040.87710176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.05575960 eV
energy without entropy = 1512.01465074 energy(sigma->0) = 1512.04205664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259122E+04 (-0.1181715E+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 = 16142.82818239
-Hartree energ DENC = -21659.91618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12979960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04095682
eigenvalues EBANDS = -2299.99846257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.93424675 eV
energy without entropy = 252.89328993 energy(sigma->0) = 252.92059448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6096009E+03 (-0.6057896E+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 = 16142.82818239
-Hartree energ DENC = -21659.91618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12979960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02616647
eigenvalues EBANDS = -2909.58455749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.66663852 eV
energy without entropy = -356.69280499 energy(sigma->0) = -356.67536067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7641993E+02 (-0.7609382E+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 = 16142.82818239
-Hartree energ DENC = -21659.91618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12979960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03374671
eigenvalues EBANDS = -2986.01207081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08657159 eV
energy without entropy = -433.12031830 energy(sigma->0) = -433.09782050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1791089E+01 (-0.1787694E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2873541 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -21659.91618167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12979960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03408821
eigenvalues EBANDS = -2987.80350086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87766015 eV
energy without entropy = -434.91174835 energy(sigma->0) = -434.88902288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579018E+02 (-0.1488952E+02)
number of electron 184.0000025 magnetization
augmentation part 6.4038279 magnetization
Broyden mixing:
rms(total) = 0.20785E+01 rms(broyden)= 0.20777E+01
rms(prec ) = 0.21162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22084.79097775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37858085
PAW double counting = 10129.99355796 -9984.49625268
entropy T*S EENTRO = 0.04396723
eigenvalues EBANDS = -2537.28624804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08748446 eV
energy without entropy = -389.13145169 energy(sigma->0) = -389.10214020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3459848E+01 (-0.1257962E+01)
number of electron 184.0000024 magnetization
augmentation part 6.1076227 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22225.34463144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57817061
PAW double counting = 15047.83028590 -14903.06958684
entropy T*S EENTRO = 0.05092077
eigenvalues EBANDS = -2400.74268381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62763682 eV
energy without entropy = -385.67855759 energy(sigma->0) = -385.64461041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1408226E+01 (-0.2995302E+00)
number of electron 184.0000025 magnetization
augmentation part 6.2067716 magnetization
Broyden mixing:
rms(total) = 0.42737E+00 rms(broyden)= 0.42731E+00
rms(prec ) = 0.44602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.2754 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22295.90522209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50792169
PAW double counting = 17249.79783716 -17105.25146509
entropy T*S EENTRO = 0.01635135
eigenvalues EBANDS = -2332.45472226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.21941126 eV
energy without entropy = -384.23576261 energy(sigma->0) = -384.22486171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5710529E+00 (-0.6706021E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1760177 magnetization
Broyden mixing:
rms(total) = 0.96499E-01 rms(broyden)= 0.96424E-01
rms(prec ) = 0.11642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.2839 1.0150 1.0150 1.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22378.31697262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71697203
PAW double counting = 18937.71995252 -18793.48800695
entropy T*S EENTRO = 0.02445879
eigenvalues EBANDS = -2253.37465011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64835836 eV
energy without entropy = -383.67281715 energy(sigma->0) = -383.65651129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5774315E-01 (-0.1322106E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1645257 magnetization
Broyden mixing:
rms(total) = 0.69997E-01 rms(broyden)= 0.69951E-01
rms(prec ) = 0.86304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.2594 1.3687 1.0323 1.0323 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22399.45882556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26350463
PAW double counting = 19004.82220755 -18860.54407580
entropy T*S EENTRO = 0.02872329
eigenvalues EBANDS = -2232.77203730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59061521 eV
energy without entropy = -383.61933849 energy(sigma->0) = -383.60018964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2233104E-01 (-0.3694908E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1636230 magnetization
Broyden mixing:
rms(total) = 0.50541E-01 rms(broyden)= 0.50493E-01
rms(prec ) = 0.66691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.1439 2.1439 1.1212 1.1212 0.8214 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22412.26849606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48721925
PAW double counting = 19002.34293887 -18858.01111213
entropy T*S EENTRO = 0.02838131
eigenvalues EBANDS = -2220.21710337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56828416 eV
energy without entropy = -383.59666547 energy(sigma->0) = -383.57774460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2185364E-01 (-0.6018639E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1647551 magnetization
Broyden mixing:
rms(total) = 0.49524E-01 rms(broyden)= 0.49337E-01
rms(prec ) = 0.60985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
2.3006 2.3006 1.1020 1.1020 0.9497 0.9497 0.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22431.96131678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81233182
PAW double counting = 18982.17430460 -18837.77855076
entropy T*S EENTRO = 0.02632958
eigenvalues EBANDS = -2200.88941697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54643053 eV
energy without entropy = -383.57276011 energy(sigma->0) = -383.55520705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7671366E-02 (-0.4177319E-02)
number of electron 184.0000024 magnetization
augmentation part 6.1617267 magnetization
Broyden mixing:
rms(total) = 0.21148E-01 rms(broyden)= 0.20949E-01
rms(prec ) = 0.33168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.7376 2.6788 0.9648 0.9648 1.0522 1.0522 0.9412 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22441.90615706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98890700
PAW double counting = 18981.20045408 -18836.79257767
entropy T*S EENTRO = 0.02739626
eigenvalues EBANDS = -2191.12666975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53875916 eV
energy without entropy = -383.56615542 energy(sigma->0) = -383.54789125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5734145E-03 (-0.9246187E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1595848 magnetization
Broyden mixing:
rms(total) = 0.14987E-01 rms(broyden)= 0.14982E-01
rms(prec ) = 0.23215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
3.1250 2.5008 1.2274 1.2274 1.0242 1.0242 0.9192 0.8940 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22457.35696844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21362527
PAW double counting = 18960.33858179 -18815.90305768
entropy T*S EENTRO = 0.02645399
eigenvalues EBANDS = -2175.92670867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53818575 eV
energy without entropy = -383.56463974 energy(sigma->0) = -383.54700374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9766333E-02 (-0.7083888E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1570590 magnetization
Broyden mixing:
rms(total) = 0.11387E-01 rms(broyden)= 0.11383E-01
rms(prec ) = 0.17009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
3.6285 2.4848 1.4701 1.4701 0.9557 0.9557 0.9320 0.9320 0.8358 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22466.53071699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30408417
PAW double counting = 18949.94819196 -18805.51077219
entropy T*S EENTRO = 0.02610026
eigenvalues EBANDS = -2166.85472727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54795208 eV
energy without entropy = -383.57405234 energy(sigma->0) = -383.55665216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1129458E-01 (-0.2990094E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1576139 magnetization
Broyden mixing:
rms(total) = 0.68904E-02 rms(broyden)= 0.68706E-02
rms(prec ) = 0.10341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
4.9804 2.4853 2.4853 1.1660 1.1660 1.0127 1.0127 0.8923 0.8923 0.8453
0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22475.24188971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35342922
PAW double counting = 18930.15981732 -18785.71366745
entropy T*S EENTRO = 0.02608293
eigenvalues EBANDS = -2158.21290695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55924666 eV
energy without entropy = -383.58532959 energy(sigma->0) = -383.56794097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1061097E-01 (-0.2841438E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1576335 magnetization
Broyden mixing:
rms(total) = 0.58773E-02 rms(broyden)= 0.58739E-02
rms(prec ) = 0.73446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
5.5401 2.6258 2.4430 1.1043 1.0937 1.0937 1.0293 1.0293 0.9183 0.9183
0.7612 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22481.66793074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38961410
PAW double counting = 18925.62798107 -18781.17971751
entropy T*S EENTRO = 0.02584715
eigenvalues EBANDS = -2151.83553967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56985763 eV
energy without entropy = -383.59570478 energy(sigma->0) = -383.57847335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6723427E-02 (-0.1082924E-03)
number of electron 184.0000024 magnetization
augmentation part 6.1574740 magnetization
Broyden mixing:
rms(total) = 0.41140E-02 rms(broyden)= 0.41086E-02
rms(prec ) = 0.51539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
5.6081 2.6823 2.4670 1.1518 1.1518 1.1272 1.1272 0.9823 0.9823 1.0584
0.8522 0.8522 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22483.05581364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38441841
PAW double counting = 18927.84918702 -18783.40014609
entropy T*S EENTRO = 0.02563770
eigenvalues EBANDS = -2150.44975244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57658106 eV
energy without entropy = -383.60221876 energy(sigma->0) = -383.58512696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5610017E-02 (-0.3114677E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1570913 magnetization
Broyden mixing:
rms(total) = 0.23178E-02 rms(broyden)= 0.23156E-02
rms(prec ) = 0.32461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
6.7644 3.1430 2.2951 2.1094 1.2240 1.2240 0.9502 0.9502 0.9902 0.9902
0.8994 0.8994 0.7987 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22483.76643217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38028278
PAW double counting = 18934.91104515 -18790.46158669
entropy T*S EENTRO = 0.02556628
eigenvalues EBANDS = -2149.74095441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58219107 eV
energy without entropy = -383.60775736 energy(sigma->0) = -383.59071317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5315920E-02 (-0.2983810E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1569646 magnetization
Broyden mixing:
rms(total) = 0.19155E-02 rms(broyden)= 0.19145E-02
rms(prec ) = 0.23851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
7.2291 3.4889 2.3846 2.3846 1.0685 1.0685 1.2404 1.2404 0.9768 0.9768
0.9614 0.9614 0.9740 0.8155 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.58142187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37169738
PAW double counting = 18938.33501100 -18793.88405193
entropy T*S EENTRO = 0.02547745
eigenvalues EBANDS = -2148.92410701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58750699 eV
energy without entropy = -383.61298444 energy(sigma->0) = -383.59599948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2644193E-02 (-0.2059998E-04)
number of electron 184.0000024 magnetization
augmentation part 6.1570075 magnetization
Broyden mixing:
rms(total) = 0.10201E-02 rms(broyden)= 0.10191E-02
rms(prec ) = 0.13435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
7.4239 3.8646 2.3972 2.3972 1.3487 1.3487 0.3604 1.0013 1.0013 0.9717
0.9717 1.1596 0.9345 0.9345 0.8856 0.7788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.70299683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36558886
PAW double counting = 18937.88153876 -18793.42988926
entropy T*S EENTRO = 0.02547312
eigenvalues EBANDS = -2148.79975382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59015119 eV
energy without entropy = -383.61562431 energy(sigma->0) = -383.59864223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1156139E-02 (-0.6199367E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1570025 magnetization
Broyden mixing:
rms(total) = 0.90211E-03 rms(broyden)= 0.90100E-03
rms(prec ) = 0.10933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
7.7974 4.1334 2.4788 2.4788 1.4742 1.4742 1.1002 1.1002 0.3604 0.9524
0.9524 1.0622 1.0622 1.0168 0.8688 0.8688 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.74854698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36378246
PAW double counting = 18937.75917253 -18793.30771916
entropy T*S EENTRO = 0.02547421
eigenvalues EBANDS = -2148.75335835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59130733 eV
energy without entropy = -383.61678153 energy(sigma->0) = -383.59979873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6621536E-03 (-0.2561430E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1570239 magnetization
Broyden mixing:
rms(total) = 0.51103E-03 rms(broyden)= 0.51064E-03
rms(prec ) = 0.65814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
8.2213 4.8678 2.7390 2.4837 1.9715 1.1251 1.1251 0.3604 1.2307 1.2307
0.9368 0.9368 1.0077 1.0077 0.9436 0.9436 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.75070052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36233861
PAW double counting = 18937.63116662 -18793.17968883
entropy T*S EENTRO = 0.02545222
eigenvalues EBANDS = -2148.75042556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59196948 eV
energy without entropy = -383.61742170 energy(sigma->0) = -383.60045355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4267742E-03 (-0.2293384E-05)
number of electron 184.0000024 magnetization
augmentation part 6.1569806 magnetization
Broyden mixing:
rms(total) = 0.42612E-03 rms(broyden)= 0.42587E-03
rms(prec ) = 0.50471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
8.3779 5.2179 2.8379 2.5472 1.6917 1.6917 1.1292 1.1292 0.3604 1.3109
0.9569 0.9569 1.0057 1.0057 0.8950 0.8950 1.0148 1.0042 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.75422744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36228313
PAW double counting = 18937.48517305 -18793.03386127
entropy T*S EENTRO = 0.02543644
eigenvalues EBANDS = -2148.74708815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59239625 eV
energy without entropy = -383.61783270 energy(sigma->0) = -383.60087507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1675323E-03 (-0.6305733E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1569716 magnetization
Broyden mixing:
rms(total) = 0.19614E-03 rms(broyden)= 0.19591E-03
rms(prec ) = 0.26682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
8.4666 5.4304 3.0874 2.5275 1.9348 1.9348 1.1397 1.1397 0.3604 1.2095
1.2095 0.9663 0.9663 0.9786 0.9786 0.9723 0.9723 0.9080 0.8217 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.74852757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36212671
PAW double counting = 18937.01013332 -18792.55883958
entropy T*S EENTRO = 0.02542950
eigenvalues EBANDS = -2148.75277414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59256379 eV
energy without entropy = -383.61799328 energy(sigma->0) = -383.60104029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1179684E-03 (-0.4882656E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1569654 magnetization
Broyden mixing:
rms(total) = 0.17317E-03 rms(broyden)= 0.17302E-03
rms(prec ) = 0.20816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
8.5472 5.8442 3.3504 2.4098 2.4098 1.1621 1.1621 1.4847 1.4847 0.3604
1.2738 1.2738 0.9649 0.9649 1.0254 1.0254 0.9502 0.9502 0.8606 0.8606
0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.74236982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36214040
PAW double counting = 18936.79099035 -18792.33971412
entropy T*S EENTRO = 0.02542868
eigenvalues EBANDS = -2148.75904522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59268175 eV
energy without entropy = -383.61811044 energy(sigma->0) = -383.60115798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5358340E-04 (-0.2227075E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1569688 magnetization
Broyden mixing:
rms(total) = 0.82361E-04 rms(broyden)= 0.82272E-04
rms(prec ) = 0.10872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
8.6828 6.4547 3.8590 2.5231 2.5231 1.7532 1.7532 1.1669 1.1669 0.3604
1.2021 1.2021 0.9739 0.9739 1.0087 1.0087 1.0304 0.9219 0.9219 0.9465
0.8210 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.74251122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36224985
PAW double counting = 18936.90953261 -18792.45827562
entropy T*S EENTRO = 0.02542474
eigenvalues EBANDS = -2148.75904369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59273534 eV
energy without entropy = -383.61816008 energy(sigma->0) = -383.60121025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3096010E-04 (-0.1848093E-06)
number of electron 184.0000024 magnetization
augmentation part 6.1569704 magnetization
Broyden mixing:
rms(total) = 0.96011E-04 rms(broyden)= 0.95938E-04
rms(prec ) = 0.10597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
8.8638 6.5741 4.2216 2.6160 2.5276 1.9597 1.1895 1.1895 1.4251 1.4251
1.2377 1.2377 0.3604 0.9597 0.9597 1.0125 1.0125 0.9764 0.9764 0.8790
0.8790 0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.73731495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36227268
PAW double counting = 18936.96735036 -18792.51608887
entropy T*S EENTRO = 0.02542085
eigenvalues EBANDS = -2148.76429436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59276630 eV
energy without entropy = -383.61818715 energy(sigma->0) = -383.60123992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8572290E-05 (-0.6418234E-07)
number of electron 184.0000024 magnetization
augmentation part 6.1569704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.82818239
-Hartree energ DENC = -22484.73750422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36228438
PAW double counting = 18936.90747950 -18792.45620450
entropy T*S EENTRO = 0.02542069
eigenvalues EBANDS = -2148.76413869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59277487 eV
energy without entropy = -383.61819555 energy(sigma->0) = -383.60124843
--------------------------------------------------------------------------------------------------------
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 -57.1739 2 -57.2069 3 -57.2792 4 -58.0576 5 -57.9634
6 -58.3743 7 -92.8385 8 -92.9198 9 -93.0064 10 -92.7796
11 -92.7511 12 -93.6882 13 -93.9677 14 -93.5134 15 -93.1865
16 -93.2676 17 -79.1590 18 -79.5980 19 -79.8791 20 -79.5215
21 -80.1842 22 -80.2444 23 -80.9569 24 -80.6303 25 -71.8935
26 -72.1180 27 -72.2672 28 -72.3279 29 -72.7692 30 -72.6208
31 -41.2774 32 -41.1872 33 -43.2522 34 -41.0204 35 -40.9823
36 -41.0481 37 -41.0967 38 -41.1359 39 -41.1343 40 -44.2079
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46 -39.7298 47 -39.7746 48 -42.8524 49 -42.8623 50 -42.9674
51 -42.9808 52 -42.1778 53 -42.0982 54 -44.0733 55 -41.7680
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61 -45.2461 62 -45.0438 63 -40.2609 64 -40.2213 65 -40.2321
66 -40.1944 67 -40.1995 68 -40.2003 69 -43.5003 70 -43.4748
71 -43.2963 72 -43.3148
E-fermi : -5.1231 XC(G=0): -1.0277 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9194 2.00000
3 -24.7043 2.00000
4 -24.3823 2.00000
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91 -5.3372 2.06194
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124 0.9620 0.00000
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126 1.0150 0.00000
127 1.0391 0.00000
128 1.0636 0.00000
129 1.1049 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
10.155 13.503 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.503 17.954 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.396 0.003
-0.002 -0.002 0.001 -0.002 -4.289 -0.002 0.003 8.393
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0.009 0.012 0.004 8.396 0.003 -0.008 -18.564 -0.007
0.005 0.007 -0.002 0.003 8.393 0.004 -0.007 -18.558
total augmentation occupancy for first ion, spin component: 1
7.257 -3.074 0.055 -0.172 -0.109 0.008 -0.027 -0.017
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0.055 -0.040 1.590 -0.001 0.001 0.139 0.005 -0.003
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-0.017 0.010 -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 4702.67961 5589.33125 5850.80493 1736.59824 967.35099 -2185.92351
Hartree 6450.72724 7658.70990 8375.29014 1473.64582 794.95745 -2005.91658
E(xc) -723.10210 -723.88360 -725.10960 0.71318 0.40411 -0.19334
Local -13087.69484-15225.33723-16262.10771 -3184.68581 -1735.05248 4196.75188
n-local -65.45248 -62.71327 -66.53433 0.52423 0.45955 0.59690
augment 8.19739 9.74963 13.52143 -1.34161 -1.08255 -0.16355
Kinetic 2691.92641 2730.01780 2789.78471 -24.52349 -26.81135 -4.97611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9560346 -11.3627694 -11.5876928 0.9305637 0.2257276 0.1757000
in kB -1.7723703 -2.0227968 -2.0628376 0.1656587 0.0401840 0.0312781
external PRESSURE = -1.9526683 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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-----------------------------------------------------------------------------------------------
-.105E+03 -.596E+02 0.625E+01 0.256E-12 0.426E-13 0.540E-12 0.105E+03 0.596E+02 -.626E+01 0.134E-02 -.130E-04 -.874E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97470 11.31796 6.18785 -0.064339 0.025727 -0.025585
10.83979 9.08102 8.36819 0.020369 -0.005556 0.004536
13.74057 9.91240 5.90202 0.063497 -0.010421 0.016076
18.75844 12.53696 5.25691 0.041259 -0.002263 -0.019053
17.79234 10.64604 7.54373 -0.005331 0.006623 -0.022028
19.12865 14.64553 7.56351 -0.003472 -0.008753 -0.008800
10.27307 10.78627 7.84589 -0.057297 -0.004023 0.031028
12.82366 11.52963 6.11974 -0.108724 -0.014220 0.043163
7.11087 10.84149 8.36080 -0.026773 -0.117402 0.015231
5.84696 9.11271 10.48548 -0.020773 0.039269 -0.062597
6.53746 7.92439 7.74775 -0.015334 0.061483 -0.014620
17.47770 11.28644 5.81928 0.048911 -0.036785 -0.008055
18.58432 14.30457 5.80571 0.066597 0.020185 0.008207
17.29033 8.78671 3.71767 -0.008256 0.059076 -0.042202
16.35632 6.09958 4.71582 0.079075 0.104874 0.144944
19.30278 6.71903 4.74238 0.069260 0.009968 0.008893
10.66712 11.92030 8.98878 0.002050 -0.015996 -0.012465
8.62404 10.75117 7.74186 0.012622 0.035107 -0.012674
13.20400 12.23800 7.60371 0.030377 -0.023396 -0.021888
13.19478 12.57414 4.87654 0.034088 -0.038607 0.022542
15.98837 12.02935 5.73902 -0.025428 0.346410 -0.014645
17.48384 9.99598 4.81015 0.004392 0.067535 0.049910
16.93852 14.60174 5.63299 -0.004885 0.009688 0.004198
19.41709 15.29126 4.75780 -0.016307 0.009173 0.003166
6.52072 9.27808 8.87362 0.026259 0.043689 -0.001944
6.35511 8.35078 6.09178 -0.017936 -0.020071 0.003908
4.33366 9.89292 10.78855 -0.006136 -0.013870 0.012407
17.66829 7.22686 4.36253 -0.086336 -0.067602 0.017262
20.53619 7.64321 3.97466 -0.046891 -0.026975 0.063649
15.64187 5.23976 3.41347 -0.043917 -0.061449 -0.180214
10.67197 10.60345 5.40292 0.011093 0.002157 0.016309
10.50386 12.28498 5.93189 0.026000 -0.030159 0.011901
11.56287 12.28787 8.84264 0.015980 0.004172 -0.000454
10.57933 8.30928 7.62809 -0.008159 0.001643 -0.004618
10.36853 8.80445 9.32367 -0.008862 0.002312 -0.001209
11.93010 9.05652 8.51717 -0.006865 -0.000114 0.003025
14.81941 10.11144 5.85516 -0.132478 -0.083802 0.017514
13.46075 9.43392 4.95227 -0.076239 -0.067627 0.012145
13.56028 9.20582 6.72487 -0.086083 -0.020101 -0.036990
14.13080 12.51556 7.69855 -0.011048 -0.053785 0.012482
14.15333 12.58854 4.69471 -0.075046 -0.096692 -0.073372
7.05912 11.72447 9.56481 0.008486 0.020532 0.004388
6.24412 11.40347 7.28660 0.002258 0.015447 -0.012872
5.64580 7.65175 10.69970 0.008414 -0.015676 0.004047
6.79258 9.69660 11.47586 0.012102 0.004884 0.015504
7.83551 7.19397 7.83501 0.012998 -0.016280 -0.008040
5.40977 7.03230 8.14671 -0.006387 -0.006846 0.004143
7.16468 8.64217 5.55082 0.010342 0.011886 -0.003770
5.51423 8.81706 5.75881 0.023499 -0.004639 0.010721
4.31054 10.88523 11.01297 0.005991 -0.008661 -0.006376
3.49252 9.61818 10.28462 0.030208 0.005339 0.012546
19.75755 12.16924 5.53854 0.091379 0.014116 -0.009613
18.73084 12.55089 4.15240 0.011280 0.002403 -0.004083
16.05827 13.01411 5.67034 0.186126 -0.076522 0.036833
18.75477 10.11516 7.58379 0.027170 -0.023694 0.034159
17.00753 9.93627 7.84660 -0.004083 0.013260 -0.013267
17.81885 11.45705 8.28668 -0.001912 0.008931 0.005514
18.97089 15.70089 7.83582 -0.001197 0.005919 0.002712
20.19639 14.41759 7.70393 0.000443 -0.003060 -0.000642
18.55930 14.03472 8.27991 -0.002592 -0.003317 0.005841
16.62456 15.51838 5.58899 -0.014965 0.010590 -0.003293
19.95399 16.00575 5.13347 -0.006465 -0.005059 -0.007110
15.86128 8.74910 3.28688 0.003001 -0.010080 0.000532
18.16851 9.10929 2.55643 -0.005871 -0.005532 0.000697
16.95671 5.08462 5.63414 -0.013205 0.014251 -0.017400
15.25223 6.86097 5.36608 0.021224 -0.012107 -0.019613
19.58179 6.84106 6.20535 -0.005779 0.004028 -0.006701
19.41722 5.29033 4.32077 0.002542 0.009075 -0.001002
20.93276 8.45934 4.43051 0.013290 0.004283 -0.004625
20.62443 7.70184 2.96507 0.008473 0.010688 -0.049167
14.97514 5.70221 2.79800 0.009590 -0.015981 0.036097
16.16298 4.52864 2.90357 -0.015273 0.022401 0.034755
-----------------------------------------------------------------------------------
total drift: 0.009792 0.024408 -0.009930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5927748698 eV
energy without entropy= -383.6181955549 energy(sigma->0) = -383.60124843
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.673 1.507 0.017 2.197
4 0.671 1.497 0.013 2.182
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.956
8 0.673 0.958 0.313 1.945
9 0.673 0.964 0.274 1.912
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.665 0.959 0.336 1.960
13 0.672 0.959 0.317 1.948
14 0.672 0.966 0.278 1.915
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.945 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.938 0.011 4.196
21 1.244 2.951 0.010 4.205
22 1.230 2.989 0.004 4.223
23 1.240 2.957 0.010 4.206
24 1.245 2.945 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.156
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 0.162 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 0.161
41 0.153 0.006 0.000 0.159
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
66 0.151 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 33.09 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 311.222
User time (sec): 306.387
System time (sec): 4.835
Elapsed time (sec): 311.290
Maximum memory used (kb): 2864708.
Average memory used (kb): N/A
Minor page faults: 240309
Major page faults: 0
Voluntary context switches: 3425