./iterations/neb0_image04_iter2_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 2024.09.28 23:33:03
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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.359 0.449 0.558- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.457 0.492 0.394- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.340 0.534 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.425 0.572 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.216 0.391 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.354 0.591 0.600- 33 0.98 7 1.66
18 0.285 0.532 0.517- 9 1.64 7 1.65
19 0.438 0.607 0.507- 40 0.97 8 1.69
20 0.438 0.623 0.325- 41 0.98 8 1.66
21 0.534 0.605 0.382- 54 0.99 12 1.67
22 0.585 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.769 0.317- 62 0.97 13 1.66
25 0.215 0.459 0.592- 9 1.75 10 1.75 11 1.76
26 0.210 0.413 0.407- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.76
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.361- 1 1.10
32 0.348 0.609 0.396- 1 1.10
33 0.383 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.435 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.493 0.501 0.391- 3 1.10
38 0.447 0.467 0.331- 3 1.10
39 0.451 0.456 0.448- 3 1.10
40 0.469 0.621 0.514- 19 0.97
41 0.470 0.626 0.314- 20 0.98
42 0.233 0.581 0.638- 9 1.49
43 0.206 0.565 0.486- 9 1.49
44 0.186 0.378 0.714- 10 1.49
45 0.224 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.427 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.539 0.735- 27 1.02
51 0.114 0.476 0.686- 27 1.02
52 0.660 0.613 0.369- 4 1.10
53 0.626 0.632 0.276- 4 1.11
54 0.536 0.654 0.377- 21 0.99
55 0.627 0.511 0.505- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.621 0.707 0.552- 6 1.10
61 0.556 0.781 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.608 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 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)
0.363762600 0.561020700 0.412883270
0.359416200 0.449154930 0.558254220
0.456657080 0.491641730 0.393792820
0.627054990 0.631661350 0.350123120
0.595017390 0.537186440 0.502412660
0.639561390 0.737199970 0.503819390
0.340473810 0.534367500 0.523574180
0.425412770 0.571830920 0.408468080
0.235091860 0.537096140 0.557855260
0.192928230 0.450723090 0.699451670
0.215945910 0.391310990 0.516968700
0.583973430 0.569142090 0.387521740
0.621413290 0.720138330 0.386597280
0.578334910 0.444257900 0.247513450
0.547217010 0.309857520 0.313933740
0.645377540 0.340843970 0.315733510
0.353623130 0.591115840 0.599582410
0.285481830 0.532485250 0.516633300
0.438353410 0.606842960 0.507329330
0.438444470 0.623197170 0.325353250
0.533691550 0.604790940 0.382106750
0.584737750 0.504657300 0.320422820
0.566558740 0.734974520 0.375056830
0.649268770 0.769444910 0.316789410
0.215382630 0.459006800 0.592001940
0.209887250 0.412731080 0.406625010
0.142502460 0.489770220 0.719526770
0.590831350 0.366194190 0.290502450
0.686482040 0.386943080 0.264643700
0.523196020 0.266683160 0.227116320
0.353747840 0.525271850 0.360563480
0.348131140 0.609373640 0.395870100
0.383491390 0.609547690 0.589958910
0.350697640 0.410584570 0.508930470
0.343710160 0.435365710 0.621973870
0.395756470 0.447949960 0.568236410
0.492740140 0.501239110 0.390630110
0.447066860 0.467356560 0.330785170
0.450534100 0.456063990 0.448281500
0.469101380 0.621448870 0.513556860
0.470416270 0.626040810 0.314004050
0.233346000 0.581315680 0.638111270
0.206213700 0.565251610 0.486198570
0.186213510 0.377641950 0.713733710
0.224469360 0.479923070 0.765481970
0.259257320 0.354819390 0.522781650
0.178373100 0.346623850 0.543534030
0.236879490 0.427163350 0.370447840
0.181848110 0.435896610 0.384310050
0.141722510 0.539356790 0.734625140
0.114454010 0.476029230 0.686040580
0.660471250 0.613318970 0.368903850
0.626320790 0.632451430 0.276448560
0.535934080 0.653834130 0.377164760
0.627137190 0.510616380 0.505088920
0.568928530 0.501635200 0.522740240
0.595940830 0.577698650 0.552017100
0.634302560 0.789973070 0.521997380
0.675154780 0.725804030 0.513198160
0.620585000 0.706645980 0.551579440
0.556131240 0.780839470 0.372208830
0.667095340 0.805212610 0.341890820
0.530682780 0.442371290 0.218779270
0.607542900 0.460342310 0.169995790
0.567176280 0.259189340 0.375196680
0.510473210 0.347861230 0.357248900
0.654673830 0.346897450 0.413241820
0.649161980 0.269417420 0.287676260
0.699657600 0.427835720 0.294925430
0.689427260 0.390010250 0.197271240
0.501140040 0.290102370 0.186120330
0.540734570 0.231343730 0.193208760
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)
0.36376260 0.56102070 0.41288327
0.35941620 0.44915493 0.55825422
0.45665708 0.49164173 0.39379282
0.62705499 0.63166135 0.35012312
0.59501739 0.53718644 0.50241266
0.63956139 0.73719997 0.50381939
0.34047381 0.53436750 0.52357418
0.42541277 0.57183092 0.40846808
0.23509186 0.53709614 0.55785526
0.19292823 0.45072309 0.69945167
0.21594591 0.39131099 0.51696870
0.58397343 0.56914209 0.38752174
0.62141329 0.72013833 0.38659728
0.57833491 0.44425790 0.24751345
0.54721701 0.30985752 0.31393374
0.64537754 0.34084397 0.31573351
0.35362313 0.59111584 0.59958241
0.28548183 0.53248525 0.51663330
0.43835341 0.60684296 0.50732933
0.43844447 0.62319717 0.32535325
0.53369155 0.60479094 0.38210675
0.58473775 0.50465730 0.32042282
0.56655874 0.73497452 0.37505683
0.64926877 0.76944491 0.31678941
0.21538263 0.45900680 0.59200194
0.20988725 0.41273108 0.40662501
0.14250246 0.48977022 0.71952677
0.59083135 0.36619419 0.29050245
0.68648204 0.38694308 0.26464370
0.52319602 0.26668316 0.22711632
0.35374784 0.52527185 0.36056348
0.34813114 0.60937364 0.39587010
0.38349139 0.60954769 0.58995891
0.35069764 0.41058457 0.50893047
0.34371016 0.43536571 0.62197387
0.39575647 0.44794996 0.56823641
0.49274014 0.50123911 0.39063011
0.44706686 0.46735656 0.33078517
0.45053410 0.45606399 0.44828150
0.46910138 0.62144887 0.51355686
0.47041627 0.62604081 0.31400405
0.23334600 0.58131568 0.63811127
0.20621370 0.56525161 0.48619857
0.18621351 0.37764195 0.71373371
0.22446936 0.47992307 0.76548197
0.25925732 0.35481939 0.52278165
0.17837310 0.34662385 0.54353403
0.23687949 0.42716335 0.37044784
0.18184811 0.43589661 0.38431005
0.14172251 0.53935679 0.73462514
0.11445401 0.47602923 0.68604058
0.66047125 0.61331897 0.36890385
0.62632079 0.63245143 0.27644856
0.53593408 0.65383413 0.37716476
0.62713719 0.51061638 0.50508892
0.56892853 0.50163520 0.52274024
0.59594083 0.57769865 0.55201710
0.63430256 0.78997307 0.52199738
0.67515478 0.72580403 0.51319816
0.62058500 0.70664598 0.55157944
0.55613124 0.78083947 0.37220883
0.66709534 0.80521261 0.34189082
0.53068278 0.44237129 0.21877927
0.60754290 0.46034231 0.16999579
0.56717628 0.25918934 0.37519668
0.51047321 0.34786123 0.35724890
0.65467383 0.34689745 0.41324182
0.64916198 0.26941742 0.28767626
0.69965760 0.42783572 0.29492543
0.68942726 0.39001025 0.19727124
0.50114004 0.29010237 0.18612033
0.54073457 0.23134373 0.19320876
position of ions in cartesian coordinates (Angst):
10.91287800 11.22041400 6.19324905
10.78248600 8.98309860 8.37381330
13.69971240 9.83283460 5.90689230
18.81164970 12.63322700 5.25184680
17.85052170 10.74372880 7.53618990
19.18684170 14.74399940 7.55729085
10.21421430 10.68735000 7.85361270
12.76238310 11.43661840 6.12702120
7.05275580 10.74192280 8.36782890
5.78784690 9.01446180 10.49177505
6.47837730 7.82621980 7.75453050
17.51920290 11.38284180 5.81282610
18.64239870 14.40276660 5.79895920
17.35004730 8.88515800 3.71270175
16.41651030 6.19715040 4.70900610
19.36132620 6.81687940 4.73600265
10.60869390 11.82231680 8.99373615
8.56445490 10.64970500 7.74949950
13.15060230 12.13685920 7.60993995
13.15333410 12.46394340 4.88029875
16.01074650 12.09581880 5.73160125
17.54213250 10.09314600 4.80634230
16.99676220 14.69949040 5.62585245
19.47806310 15.38889820 4.75184115
6.46147890 9.18013600 8.88002910
6.29661750 8.25462160 6.09937515
4.27507380 9.79540440 10.79290155
17.72494050 7.32388380 4.35753675
20.59446120 7.73886160 3.96965550
15.69588060 5.33366320 3.40674480
10.61243520 10.50543700 5.40845220
10.44393420 12.18747280 5.93805150
11.50474170 12.19095380 8.84938365
10.52092920 8.21169140 7.63395705
10.31130480 8.70731420 9.32960805
11.87269410 8.95899920 8.52354615
14.78220420 10.02478220 5.85945165
13.41200580 9.34713120 4.96177755
13.51602300 9.12127980 6.72422250
14.07304140 12.42897740 7.70335290
14.11248810 12.52081620 4.71006075
7.00038000 11.62631360 9.57166905
6.18641100 11.30503220 7.29297855
5.58640530 7.55283900 10.70600565
6.73408080 9.59846140 11.48222955
7.77771960 7.09638780 7.84172475
5.35119300 6.93247700 8.15301045
7.10638470 8.54326700 5.55671760
5.45544330 8.71793220 5.76465075
4.25167530 10.78713580 11.01937710
3.43362030 9.52058460 10.29060870
19.81413750 12.26637940 5.53355775
18.78962370 12.64902860 4.14672840
16.07802240 13.07668260 5.65747140
18.81411570 10.21232760 7.57633380
17.06785590 10.03270400 7.84110360
17.87822490 11.55397300 8.28025650
19.02907680 15.79946140 7.82996070
20.25464340 14.51608060 7.69797240
18.61755000 14.13291960 8.27369160
16.68393720 15.61678940 5.58313245
20.01286020 16.10425220 5.12836230
15.92048340 8.84742580 3.28168905
18.22628700 9.20684620 2.54993685
17.01528840 5.18378680 5.62795020
15.31419630 6.95722460 5.35873350
19.64021490 6.93794900 6.19862730
19.47485940 5.38834840 4.31514390
20.98972800 8.55671440 4.42388145
20.68281780 7.80020500 2.95906860
15.03420120 5.80204740 2.79180495
16.22203710 4.62687460 2.89813140
--------------------------------------------------------------------------------------------------------
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 1508447. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2379
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1511118E+04 (-0.4353187E+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 = 15958.40696648
-Hartree energ DENC = -21476.00378722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00972376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04720460
eigenvalues EBANDS = -1041.19240336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.11765644 eV
energy without entropy = 1511.07045184 energy(sigma->0) = 1511.10192157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257319E+04 (-0.1180322E+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 = 15958.40696648
-Hartree energ DENC = -21476.00378722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00972376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05001444
eigenvalues EBANDS = -2298.51451138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.79835825 eV
energy without entropy = 253.74834382 energy(sigma->0) = 253.78168678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6082564E+03 (-0.6045735E+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 = 15958.40696648
-Hartree energ DENC = -21476.00378722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00972376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02637156
eigenvalues EBANDS = -2906.74729861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.45807185 eV
energy without entropy = -354.48444341 energy(sigma->0) = -354.46686237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7863556E+02 (-0.7829435E+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 = 15958.40696648
-Hartree energ DENC = -21476.00378722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00972376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03385970
eigenvalues EBANDS = -2985.39034429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.09362939 eV
energy without entropy = -433.12748909 energy(sigma->0) = -433.10491596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1854650E+01 (-0.1851388E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2864540 magnetization
Broyden mixing:
rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -21476.00378722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00972376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03418296
eigenvalues EBANDS = -2987.24531774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94827958 eV
energy without entropy = -434.98246254 energy(sigma->0) = -434.95967390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4580658E+02 (-0.1485346E+02)
number of electron 184.0000002 magnetization
augmentation part 6.4067851 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -21901.22679949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28042096
PAW double counting = 10128.26222318 -9982.76616769
entropy T*S EENTRO = 0.04399510
eigenvalues EBANDS = -2536.38404247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14169836 eV
energy without entropy = -389.18569345 energy(sigma->0) = -389.15636339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3452184E+01 (-0.1268000E+01)
number of electron 184.0000002 magnetization
augmentation part 6.1092007 magnetization
Broyden mixing:
rms(total) = 0.10379E+01 rms(broyden)= 0.10376E+01
rms(prec ) = 0.10630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22041.74260076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49727775
PAW double counting = 15055.41181809 -14910.65300579
entropy T*S EENTRO = 0.04996468
eigenvalues EBANDS = -2399.90164012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.68951407 eV
energy without entropy = -385.73947875 energy(sigma->0) = -385.70616897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1405329E+01 (-0.2797052E+00)
number of electron 184.0000003 magnetization
augmentation part 6.2070349 magnetization
Broyden mixing:
rms(total) = 0.42731E+00 rms(broyden)= 0.42726E+00
rms(prec ) = 0.44586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.2838 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22111.96170277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41595591
PAW double counting = 17252.95772859 -17108.41649774
entropy T*S EENTRO = 0.01528645
eigenvalues EBANDS = -2331.94362770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.28418519 eV
energy without entropy = -384.29947164 energy(sigma->0) = -384.28928067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5703410E+00 (-0.6605828E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1773656 magnetization
Broyden mixing:
rms(total) = 0.95088E-01 rms(broyden)= 0.95013E-01
rms(prec ) = 0.11494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.2796 1.0219 1.0219 1.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22194.75468018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65560093
PAW double counting = 18953.29453611 -18809.06648765
entropy T*S EENTRO = 0.02310898
eigenvalues EBANDS = -2252.51459447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71384421 eV
energy without entropy = -383.73695318 energy(sigma->0) = -383.72154720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5756056E-01 (-0.1202178E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1658842 magnetization
Broyden mixing:
rms(total) = 0.68404E-01 rms(broyden)= 0.68368E-01
rms(prec ) = 0.84733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.2272 1.4950 1.0821 1.0821 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22215.68038228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18244302
PAW double counting = 19005.09284613 -18860.81798860
entropy T*S EENTRO = 0.03071693
eigenvalues EBANDS = -2232.11259092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65628365 eV
energy without entropy = -383.68700058 energy(sigma->0) = -383.66652262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2697032E-01 (-0.2386848E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1653950 magnetization
Broyden mixing:
rms(total) = 0.46263E-01 rms(broyden)= 0.46219E-01
rms(prec ) = 0.61804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.1883 1.6805 0.9048 0.9048 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22231.46165140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45377040
PAW double counting = 19000.19473879 -18855.85385477
entropy T*S EENTRO = 0.02904178
eigenvalues EBANDS = -2216.64003020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62931333 eV
energy without entropy = -383.65835510 energy(sigma->0) = -383.63899392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1171817E-01 (-0.2525694E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1641471 magnetization
Broyden mixing:
rms(total) = 0.40514E-01 rms(broyden)= 0.40408E-01
rms(prec ) = 0.53545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
2.4441 2.4441 1.1009 1.1009 0.8424 0.8424 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22244.12028442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68027626
PAW double counting = 18998.47354661 -18854.10595878
entropy T*S EENTRO = 0.03161833
eigenvalues EBANDS = -2204.22546523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61759516 eV
energy without entropy = -383.64921349 energy(sigma->0) = -383.62813460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1245934E-01 (-0.3885345E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1631943 magnetization
Broyden mixing:
rms(total) = 0.28788E-01 rms(broyden)= 0.28620E-01
rms(prec ) = 0.38283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.8728 2.5722 0.9819 0.9819 1.0545 1.0545 0.9365 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22261.39855784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95402719
PAW double counting = 18978.17209851 -18833.75811736
entropy T*S EENTRO = 0.03171900
eigenvalues EBANDS = -2187.25497740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60513582 eV
energy without entropy = -383.63685482 energy(sigma->0) = -383.61570882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7894891E-03 (-0.1544622E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1600776 magnetization
Broyden mixing:
rms(total) = 0.15100E-01 rms(broyden)= 0.15059E-01
rms(prec ) = 0.22920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
3.2513 2.5400 1.2649 1.2649 1.0435 1.0435 0.8445 0.8445 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22273.93792242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13959334
PAW double counting = 18967.52990298 -18823.10180505
entropy T*S EENTRO = 0.03441371
eigenvalues EBANDS = -2174.91877994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60592531 eV
energy without entropy = -383.64033902 energy(sigma->0) = -383.61739655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1093052E-01 (-0.8247183E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1579450 magnetization
Broyden mixing:
rms(total) = 0.15946E-01 rms(broyden)= 0.15891E-01
rms(prec ) = 0.21290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
3.3498 2.5309 1.2887 1.2887 1.0516 1.0516 0.8037 0.8037 0.5848 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22285.06456207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23179025
PAW double counting = 18942.86129218 -18798.42640894
entropy T*S EENTRO = 0.04021227
eigenvalues EBANDS = -2163.90785159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61685583 eV
energy without entropy = -383.65706810 energy(sigma->0) = -383.63025992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1989492E-02 (-0.3994980E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1584238 magnetization
Broyden mixing:
rms(total) = 0.14805E-01 rms(broyden)= 0.14798E-01
rms(prec ) = 0.19868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
3.4164 2.5178 1.3008 1.3008 1.0606 1.0606 0.7898 0.7898 0.6282 0.6282
0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22286.71948041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23859128
PAW double counting = 18940.97222065 -18796.53523136
entropy T*S EENTRO = 0.04126790
eigenvalues EBANDS = -2162.26488546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61884532 eV
energy without entropy = -383.66011322 energy(sigma->0) = -383.63260129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2319272E-02 (-0.6578600E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1582906 magnetization
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11678E-01
rms(prec ) = 0.15990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
4.1482 2.4203 2.0523 0.8486 0.8486 1.1063 1.1063 0.9808 0.9808 0.8001
0.8001 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22288.50553962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25077060
PAW double counting = 18942.39517835 -18797.95814627
entropy T*S EENTRO = 0.04128235
eigenvalues EBANDS = -2160.49338208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62116459 eV
energy without entropy = -383.66244694 energy(sigma->0) = -383.63492537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9764723E-02 (-0.4434526E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1585358 magnetization
Broyden mixing:
rms(total) = 0.21284E-01 rms(broyden)= 0.21214E-01
rms(prec ) = 0.23678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
4.1338 2.4180 1.9858 0.8375 0.8375 1.1258 1.1258 1.0305 1.0305 0.7912
0.7912 0.5595 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22295.15859029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28881593
PAW double counting = 18939.49430721 -18795.05306097
entropy T*S EENTRO = 0.04071318
eigenvalues EBANDS = -2153.89178644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63092932 eV
energy without entropy = -383.67164250 energy(sigma->0) = -383.64450038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1346693E-03 (-0.4914469E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1590140 magnetization
Broyden mixing:
rms(total) = 0.86436E-02 rms(broyden)= 0.85348E-02
rms(prec ) = 0.11343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
5.1259 2.5766 2.3284 0.7948 0.7948 1.1802 1.0453 1.0453 0.9611 0.9611
0.8259 0.8259 0.4226 0.5177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22295.31559075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28964079
PAW double counting = 18937.26447476 -18792.82253937
entropy T*S EENTRO = 0.04211740
eigenvalues EBANDS = -2153.73783888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63106398 eV
energy without entropy = -383.67318138 energy(sigma->0) = -383.64510312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9112925E-02 (-0.2842809E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1588619 magnetization
Broyden mixing:
rms(total) = 0.72108E-02 rms(broyden)= 0.71685E-02
rms(prec ) = 0.83662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
5.9415 2.7568 2.3852 0.8088 0.8088 1.2165 1.2165 1.0429 1.0429 1.1141
0.9019 0.8312 0.8312 0.4266 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22299.37894804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29811802
PAW double counting = 18936.25798703 -18791.81460056
entropy T*S EENTRO = 0.04223415
eigenvalues EBANDS = -2149.69363959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64017691 eV
energy without entropy = -383.68241106 energy(sigma->0) = -383.65425496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6332256E-02 (-0.1176693E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1582308 magnetization
Broyden mixing:
rms(total) = 0.17387E-01 rms(broyden)= 0.17354E-01
rms(prec ) = 0.19495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
6.3031 2.8338 2.4333 0.8081 0.8081 1.2890 1.2475 1.2475 1.0683 1.0683
0.8863 0.8863 0.8786 0.5570 0.5570 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22301.14693646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29959055
PAW double counting = 18939.14236875 -18794.69925350
entropy T*S EENTRO = 0.04289339
eigenvalues EBANDS = -2147.93384396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64650917 eV
energy without entropy = -383.68940255 energy(sigma->0) = -383.66080696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3718779E-02 (-0.5414594E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1583917 magnetization
Broyden mixing:
rms(total) = 0.42574E-02 rms(broyden)= 0.40955E-02
rms(prec ) = 0.49529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
6.6592 3.3570 2.4196 1.4834 1.4834 0.7971 0.7971 1.0876 1.0876 1.1415
1.1415 1.0043 0.7651 0.7651 0.6310 0.4251 0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22301.69905825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29263002
PAW double counting = 18940.91549994 -18796.47161021
entropy T*S EENTRO = 0.04439948
eigenvalues EBANDS = -2147.38076099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65022794 eV
energy without entropy = -383.69462743 energy(sigma->0) = -383.66502777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3105833E-02 (-0.4579238E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1584040 magnetization
Broyden mixing:
rms(total) = 0.65739E-02 rms(broyden)= 0.65611E-02
rms(prec ) = 0.74623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
6.8412 3.7190 2.4350 2.1006 0.8051 0.8051 1.0565 1.0565 1.1989 1.1989
1.0551 1.0551 0.7705 0.7705 0.6929 0.6929 0.4255 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.24782765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28774278
PAW double counting = 18942.71604919 -18798.27227479
entropy T*S EENTRO = 0.04527375
eigenvalues EBANDS = -2146.83096913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65333378 eV
energy without entropy = -383.69860752 energy(sigma->0) = -383.66842503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1511641E-02 (-0.1961869E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1584405 magnetization
Broyden mixing:
rms(total) = 0.41156E-02 rms(broyden)= 0.41112E-02
rms(prec ) = 0.47562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
7.4488 4.0030 2.4398 2.4398 0.8117 0.8117 1.2178 1.2178 1.0992 1.0992
0.8350 0.8350 0.9522 0.8666 0.8666 0.7464 0.6115 0.4253 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.46356057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28449556
PAW double counting = 18944.26111686 -18799.81697373
entropy T*S EENTRO = 0.04579851
eigenvalues EBANDS = -2146.61439412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65484542 eV
energy without entropy = -383.70064393 energy(sigma->0) = -383.67011159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8072702E-03 (-0.7203077E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1584800 magnetization
Broyden mixing:
rms(total) = 0.41070E-02 rms(broyden)= 0.41063E-02
rms(prec ) = 0.47587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
7.4749 4.0177 2.4459 2.4459 1.1995 1.1995 1.1220 1.1220 0.8107 0.8107
0.8595 0.8595 0.9613 0.8705 0.8705 0.7759 0.4256 0.4888 0.5570 0.5570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.69249453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28312876
PAW double counting = 18944.36177466 -18799.91723436
entropy T*S EENTRO = 0.04649336
eigenvalues EBANDS = -2146.38599265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65565269 eV
energy without entropy = -383.70214605 energy(sigma->0) = -383.67115048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1227097E-03 (-0.2341139E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1583413 magnetization
Broyden mixing:
rms(total) = 0.43056E-02 rms(broyden)= 0.43053E-02
rms(prec ) = 0.49798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
7.4666 4.0157 2.4418 2.4418 0.8109 0.8109 1.2005 1.2005 1.1155 1.1155
0.8593 0.8593 0.9587 0.8726 0.8726 0.7842 0.5707 0.5707 0.4255 0.4914
0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.74977785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28359957
PAW double counting = 18944.19923774 -18799.75475356
entropy T*S EENTRO = 0.04672864
eigenvalues EBANDS = -2146.32948200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65577540 eV
energy without entropy = -383.70250404 energy(sigma->0) = -383.67135161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1000259E-04 (-0.1532795E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1583418 magnetization
Broyden mixing:
rms(total) = 0.42464E-02 rms(broyden)= 0.42464E-02
rms(prec ) = 0.49147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
7.4684 4.0240 2.4447 2.4447 1.1638 1.1638 1.1520 1.1520 0.8141 0.8141
0.8402 0.8402 0.9840 0.8680 0.8680 0.7628 0.5716 0.5716 0.4255 0.4938
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.75464644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28358341
PAW double counting = 18944.19539310 -18799.75089096
entropy T*S EENTRO = 0.04674656
eigenvalues EBANDS = -2146.32464316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65578540 eV
energy without entropy = -383.70253197 energy(sigma->0) = -383.67136759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1769658E-06 (-0.2546199E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1583418 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15958.40696648
-Hartree energ DENC = -22302.75457459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28355815
PAW double counting = 18944.20009583 -18799.75558113
entropy T*S EENTRO = 0.04673993
eigenvalues EBANDS = -2146.32469548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65578522 eV
energy without entropy = -383.70252515 energy(sigma->0) = -383.67136520
--------------------------------------------------------------------------------------------------------
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 -57.2066 2 -57.2280 3 -57.2544 4 -57.9999 5 -57.8910
6 -58.3106 7 -92.8767 8 -92.9022 9 -93.1392 10 -92.9599
11 -92.9332 12 -93.6323 13 -93.8897 14 -93.3973 15 -93.0114
16 -93.1375 17 -79.1625 18 -79.6959 19 -79.8603 20 -79.4713
21 -80.1655 22 -80.1494 23 -80.8535 24 -80.5675 25 -72.1219
26 -72.3294 27 -72.4880 28 -72.1657 29 -72.6459 30 -72.3708
31 -41.3147 32 -41.2313 33 -43.2626 34 -41.0554 35 -41.0195
36 -41.0696 37 -41.0651 38 -41.0868 39 -41.0925 40 -44.1879
41 -43.7283 42 -39.9115 43 -39.8190 44 -39.9817 45 -39.9694
46 -39.8930 47 -39.9536 48 -43.0314 49 -43.0505 50 -43.1597
51 -43.1765 52 -42.0909 53 -42.0164 54 -44.0830 55 -41.6847
56 -41.6338 57 -41.7294 58 -42.1231 59 -42.0922 60 -42.0731
61 -45.1535 62 -44.9846 63 -40.1395 64 -40.1200 65 -40.0865
66 -40.0471 67 -40.0740 68 -40.0736 69 -43.3897 70 -43.3530
71 -43.0893 72 -43.1063
E-fermi : -5.3341 XC(G=0): -1.0727 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3719 2.00000
2 -24.8478 2.00000
3 -24.6576 2.00000
4 -24.3580 2.00000
5 -24.0839 2.00000
6 -23.9546 2.00000
7 -23.7468 2.00000
8 -23.4102 2.00000
9 -20.8172 2.00000
10 -20.6499 2.00000
11 -20.5293 2.00000
12 -20.4705 2.00000
13 -19.8096 2.00000
14 -19.6739 2.00000
15 -17.6021 2.00000
16 -17.1261 2.00000
17 -16.7555 2.00000
18 -16.7211 2.00000
19 -16.2601 2.00000
20 -15.9556 2.00000
21 -14.1594 2.00000
22 -13.7591 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.157 13.506 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.506 17.957 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.297 -0.002 0.001 8.408 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.399 0.003
-0.001 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.396
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0.009 0.012 0.004 8.399 0.003 -0.008 -18.570 -0.007
0.005 0.006 -0.002 0.003 8.396 0.004 -0.007 -18.565
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.058 -0.174 -0.110 0.008 -0.027 -0.017
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0.058 -0.043 1.591 -0.002 0.001 0.139 0.005 -0.003
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------------------------ 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 4768.59075 5441.05635 5748.74744 1830.35752 956.68644 -2178.70271
Hartree 6513.50659 7520.66262 8269.73528 1559.99345 785.18165 -1997.81677
E(xc) -723.05198 -723.84470 -725.03876 0.71811 0.39927 -0.19024
Local -13216.45039-14938.76489-16054.56956 -3363.49943 -1714.79030 4181.34000
n-local -65.07414 -63.04177 -66.64162 0.59681 0.61019 0.59901
augment 8.19634 9.79126 13.56008 -1.44686 -1.08967 -0.17864
Kinetic 2690.35082 2730.36521 2789.86728 -26.28461 -26.77380 -4.93694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1692648 -11.0131784 -11.5771140 0.4349920 0.2237805 0.1137195
in kB -1.9883492 -1.9605627 -2.0609544 0.0774371 0.0398373 0.0202443
external PRESSURE = -2.0032888 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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-----------------------------------------------------------------------------------------------
-.102E+03 -.636E+02 0.595E+01 0.924E-13 0.114E-12 0.313E-12 0.103E+03 0.636E+02 -.594E+01 -.378E+00 -.461E-02 0.587E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.91288 11.22041 6.19325 -0.028981 0.003388 0.005267
10.78249 8.98310 8.37381 -0.009860 0.015741 -0.001144
13.69971 9.83283 5.90689 0.008690 -0.094865 0.008681
18.81165 12.63323 5.25185 -0.003909 -0.007721 -0.010587
17.85052 10.74373 7.53619 -0.015509 0.007069 -0.007408
19.18684 14.74400 7.55729 -0.000722 -0.001106 -0.008227
10.21421 10.68735 7.85361 0.066950 -0.004150 -0.010181
12.76238 11.43662 6.12702 0.107134 -0.057438 0.000390
7.05276 10.74192 8.36783 0.030779 0.036315 -0.033291
5.78785 9.01446 10.49178 0.020289 -0.016499 0.011424
6.47838 7.82622 7.75453 0.013388 -0.003092 0.001168
17.51920 11.38284 5.81283 0.123852 -0.060619 0.005071
18.64240 14.40277 5.79896 0.025935 0.016877 0.002411
17.35005 8.88516 3.71270 -0.035980 -0.042716 -0.019247
16.41651 6.19715 4.70901 -0.027461 -0.026351 -0.036941
19.36133 6.81688 4.73600 -0.018799 -0.004532 0.013971
10.60869 11.82232 8.99374 -0.004925 0.005383 -0.003234
8.56445 10.64971 7.74950 -0.032783 0.000927 -0.001337
13.15060 12.13686 7.60994 -0.023829 0.024811 0.039647
13.15333 12.46394 4.88030 -0.070136 0.100509 -0.039019
16.01075 12.09582 5.73160 0.070601 0.210867 -0.007293
17.54213 10.09315 4.80634 -0.000391 0.054433 0.022438
16.99676 14.69949 5.62585 -0.018376 -0.015765 0.003766
19.47806 15.38890 4.75184 -0.017850 -0.001591 0.001406
6.46148 9.18014 8.88003 -0.004691 -0.004675 0.005806
6.29662 8.25462 6.09938 -0.010563 -0.013124 0.000420
4.27507 9.79540 10.79290 -0.009842 0.009282 -0.001492
17.72494 7.32388 4.35754 0.019435 0.023107 -0.003294
20.59446 7.73886 3.96966 0.014805 0.022008 -0.012844
15.69588 5.33366 3.40674 0.013133 0.005257 0.015671
10.61244 10.50544 5.40845 0.010688 0.003511 0.001117
10.44393 12.18747 5.93805 0.008870 -0.008700 -0.000240
11.50474 12.19095 8.84938 -0.006958 -0.009510 -0.004081
10.52093 8.21169 7.63396 0.001981 -0.009470 -0.002436
10.31130 8.70731 9.32961 -0.004608 -0.006617 0.001315
11.87269 8.95900 8.52355 -0.008210 -0.003479 -0.004121
14.78220 10.02478 5.85945 -0.135222 -0.023414 0.009255
13.41201 9.34713 4.96178 -0.016877 -0.022781 0.006765
13.51602 9.12128 6.72422 -0.037123 -0.026746 0.007741
14.07304 12.42898 7.70335 -0.008312 -0.057388 -0.011916
14.11249 12.52082 4.71006 -0.074859 -0.155417 0.007937
7.00038 11.62631 9.57167 0.003041 0.002226 0.001036
6.18641 11.30503 7.29298 -0.003266 -0.000141 0.002200
5.58641 7.55284 10.70601 0.005955 0.003884 -0.001540
6.73408 9.59846 11.48223 0.005033 0.003427 -0.004156
7.77772 7.09639 7.84172 -0.003934 0.002477 0.001031
5.35119 6.93248 8.15301 -0.003891 0.008591 -0.002043
7.10638 8.54327 5.55672 0.011333 0.005453 -0.009708
5.45544 8.71793 5.76465 -0.004024 0.011395 -0.004643
4.25168 10.78714 11.01938 0.003624 0.008361 0.001804
3.43362 9.52058 10.29061 -0.000229 -0.002970 -0.000489
19.81414 12.26638 5.53356 -0.020718 0.000566 -0.003145
18.78962 12.64903 4.14673 -0.004075 -0.000120 0.007992
16.07802 13.07668 5.65747 0.124183 0.053811 0.033824
18.81412 10.21233 7.57633 -0.009838 0.009036 -0.000370
17.06786 10.03270 7.84110 -0.010195 0.006865 0.001302
17.87822 11.55397 8.28026 -0.005262 0.006506 0.005172
19.02908 15.79946 7.82996 -0.001660 0.000943 0.000365
20.25464 14.51608 7.69797 -0.001969 -0.001418 -0.001243
18.61755 14.13292 8.27369 -0.001543 -0.000485 0.001620
16.68394 15.61679 5.58313 -0.004193 -0.000255 -0.000668
20.01286 16.10425 5.12836 -0.002138 0.001830 -0.002683
15.92048 8.84743 3.28169 0.007763 0.000106 -0.001238
18.22629 9.20685 2.54994 0.001987 0.005691 0.003682
17.01529 5.18379 5.62795 0.002976 -0.002575 0.000633
15.31420 6.95722 5.35873 -0.011618 0.009146 0.005797
19.64021 6.93795 6.19863 0.003102 0.005859 0.002974
19.47486 5.38835 4.31514 0.008808 0.001136 -0.003467
20.98973 8.55671 4.42388 0.004903 -0.001215 0.001307
20.68282 7.80021 2.95907 -0.006020 -0.001078 0.000300
15.03420 5.80205 2.79180 0.014784 -0.015309 0.009914
16.22204 4.62687 2.89813 -0.012675 0.016537 0.001106
-----------------------------------------------------------------------------------
total drift: -0.013663 -0.022580 0.008316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6557852245 eV
energy without entropy= -383.7025251533 energy(sigma->0) = -383.67136520
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
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 0.666 0.957 0.332 1.956
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.672 0.965 0.278 1.915
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.199
20 1.246 2.942 0.011 4.199
21 1.245 2.947 0.010 4.202
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 2.186 0.006 3.169
26 0.961 2.239 0.014 3.214
27 0.965 2.230 0.014 3.208
28 0.974 2.198 0.006 3.178
29 0.960 2.244 0.014 3.217
30 0.963 2.239 0.014 3.216
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.147 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 0.151 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 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508447. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 301.219
User time (sec): 296.877
System time (sec): 4.343
Elapsed time (sec): 301.361
Maximum memory used (kb): 2856000.
Average memory used (kb): N/A
Minor page faults: 218571
Major page faults: 0
Voluntary context switches: 3639