./iterations/neb0_image05_iter13_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:57:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212872690 0.527287600 0.322438960
0.264840100 0.397120430 0.273596440
0.134644270 0.456049860 0.223712500
0.647375340 0.638573960 0.490194230
0.551225040 0.581065180 0.492237730
0.597388210 0.775647280 0.490104720
0.266805540 0.490306270 0.280650930
0.166184810 0.535759310 0.241454400
0.358266320 0.539484740 0.356704400
0.447181770 0.474847820 0.357080890
0.372607160 0.422409150 0.481186870
0.607997200 0.574784490 0.442517180
0.644969310 0.725200140 0.445372350
0.638123310 0.422087260 0.438692350
0.573302640 0.320597760 0.368331690
0.568048400 0.366586030 0.563050730
0.279412660 0.523401750 0.182851480
0.306775420 0.510588660 0.351593830
0.190661070 0.561617610 0.147182200
0.130837350 0.596871170 0.268372060
0.605421220 0.583026000 0.332787730
0.627533940 0.499958790 0.466595740
0.640628710 0.714428030 0.334896260
0.692592870 0.766548350 0.461028830
0.392952730 0.476565720 0.398366700
0.343497040 0.460195470 0.566539910
0.468676670 0.554833440 0.362494110
0.592835140 0.369916420 0.456931380
0.603357140 0.385339040 0.650159850
0.608257010 0.257962330 0.330965230
0.201268280 0.498667700 0.380916280
0.220719790 0.578114920 0.346617020
0.253884390 0.543502560 0.152083120
0.259689430 0.374134330 0.339437220
0.296560870 0.378086830 0.246845210
0.238065130 0.380010470 0.228908410
0.108127840 0.462249070 0.173655490
0.119107500 0.438306760 0.285897540
0.157050870 0.416250810 0.200085470
0.172178040 0.584706920 0.103950130
0.102453970 0.584543060 0.294457540
0.374647980 0.559470190 0.266838240
0.357135170 0.598329270 0.417731610
0.471470030 0.422780360 0.409983080
0.449566140 0.457586550 0.260553190
0.341157240 0.373232000 0.440841560
0.412101630 0.388138660 0.520379640
0.311889090 0.476680180 0.555574990
0.359507480 0.490587580 0.610514110
0.492188900 0.569605240 0.317704920
0.474533850 0.576947250 0.422397660
0.643193810 0.640070370 0.563263390
0.681417650 0.619787080 0.477770470
0.617843520 0.625312700 0.310875340
0.551064100 0.571004400 0.564226080
0.529638380 0.543684620 0.460424760
0.536461990 0.630720090 0.480719040
0.596624180 0.826073020 0.460697080
0.599436960 0.781164740 0.563045660
0.565318180 0.751493820 0.474903860
0.648687300 0.751811150 0.296945380
0.692931390 0.801588740 0.505654990
0.649684430 0.417042000 0.341954950
0.677325180 0.401737820 0.493512270
0.531490270 0.288697660 0.401189560
0.565088080 0.363538470 0.288771920
0.530944180 0.415985470 0.569645720
0.550943890 0.297139270 0.575070930
0.609925090 0.433960550 0.665253150
0.630395370 0.356222610 0.663428300
0.632880830 0.269055100 0.286776250
0.617808350 0.220222540 0.372214930
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)
0.21287269 0.52728760 0.32243896
0.26484010 0.39712043 0.27359644
0.13464427 0.45604986 0.22371250
0.64737534 0.63857396 0.49019423
0.55122504 0.58106518 0.49223773
0.59738821 0.77564728 0.49010472
0.26680554 0.49030627 0.28065093
0.16618481 0.53575931 0.24145440
0.35826632 0.53948474 0.35670440
0.44718177 0.47484782 0.35708089
0.37260716 0.42240915 0.48118687
0.60799720 0.57478449 0.44251718
0.64496931 0.72520014 0.44537235
0.63812331 0.42208726 0.43869235
0.57330264 0.32059776 0.36833169
0.56804840 0.36658603 0.56305073
0.27941266 0.52340175 0.18285148
0.30677542 0.51058866 0.35159383
0.19066107 0.56161761 0.14718220
0.13083735 0.59687117 0.26837206
0.60542122 0.58302600 0.33278773
0.62753394 0.49995879 0.46659574
0.64062871 0.71442803 0.33489626
0.69259287 0.76654835 0.46102883
0.39295273 0.47656572 0.39836670
0.34349704 0.46019547 0.56653991
0.46867667 0.55483344 0.36249411
0.59283514 0.36991642 0.45693138
0.60335714 0.38533904 0.65015985
0.60825701 0.25796233 0.33096523
0.20126828 0.49866770 0.38091628
0.22071979 0.57811492 0.34661702
0.25388439 0.54350256 0.15208312
0.25968943 0.37413433 0.33943722
0.29656087 0.37808683 0.24684521
0.23806513 0.38001047 0.22890841
0.10812784 0.46224907 0.17365549
0.11910750 0.43830676 0.28589754
0.15705087 0.41625081 0.20008547
0.17217804 0.58470692 0.10395013
0.10245397 0.58454306 0.29445754
0.37464798 0.55947019 0.26683824
0.35713517 0.59832927 0.41773161
0.47147003 0.42278036 0.40998308
0.44956614 0.45758655 0.26055319
0.34115724 0.37323200 0.44084156
0.41210163 0.38813866 0.52037964
0.31188909 0.47668018 0.55557499
0.35950748 0.49058758 0.61051411
0.49218890 0.56960524 0.31770492
0.47453385 0.57694725 0.42239766
0.64319381 0.64007037 0.56326339
0.68141765 0.61978708 0.47777047
0.61784352 0.62531270 0.31087534
0.55106410 0.57100440 0.56422608
0.52963838 0.54368462 0.46042476
0.53646199 0.63072009 0.48071904
0.59662418 0.82607302 0.46069708
0.59943696 0.78116474 0.56304566
0.56531818 0.75149382 0.47490386
0.64868730 0.75181115 0.29694538
0.69293139 0.80158874 0.50565499
0.64968443 0.41704200 0.34195495
0.67732518 0.40173782 0.49351227
0.53149027 0.28869766 0.40118956
0.56508808 0.36353847 0.28877192
0.53094418 0.41598547 0.56964572
0.55094389 0.29713927 0.57507093
0.60992509 0.43396055 0.66525315
0.63039537 0.35622261 0.66342830
0.63288083 0.26905510 0.28677625
0.61780835 0.22022254 0.37221493
position of ions in cartesian coordinates (Angst):
6.38618070 10.54575200 4.83658440
7.94520300 7.94240860 4.10394660
4.03932810 9.12099720 3.35568750
19.42126020 12.77147920 7.35291345
16.53675120 11.62130360 7.38356595
17.92164630 15.51294560 7.35157080
8.00416620 9.80612540 4.20976395
4.98554430 10.71518620 3.62181600
10.74798960 10.78969480 5.35056600
13.41545310 9.49695640 5.35621335
11.17821480 8.44818300 7.21780305
18.23991600 11.49568980 6.63775770
19.34907930 14.50400280 6.68058525
19.14369930 8.44174520 6.58038525
17.19907920 6.41195520 5.52497535
17.04145200 7.33172060 8.44576095
8.38237980 10.46803500 2.74277220
9.20326260 10.21177320 5.27390745
5.71983210 11.23235220 2.20773300
3.92512050 11.93742340 4.02558090
18.16263660 11.66052000 4.99181595
18.82601820 9.99917580 6.99893610
19.21886130 14.28856060 5.02344390
20.77778610 15.33096700 6.91543245
11.78858190 9.53131440 5.97550050
10.30491120 9.20390940 8.49809865
14.06030010 11.09666880 5.43741165
17.78505420 7.39832840 6.85397070
18.10071420 7.70678080 9.75239775
18.24771030 5.15924660 4.96447845
6.03804840 9.97335400 5.71374420
6.62159370 11.56229840 5.19925530
7.61653170 10.87005120 2.28124680
7.79068290 7.48268660 5.09155830
8.89682610 7.56173660 3.70267815
7.14195390 7.60020940 3.43362615
3.24383520 9.24498140 2.60483235
3.57322500 8.76613520 4.28846310
4.71152610 8.32501620 3.00128205
5.16534120 11.69413840 1.55925195
3.07361910 11.69086120 4.41686310
11.23943940 11.18940380 4.00257360
10.71405510 11.96658540 6.26597415
14.14410090 8.45560720 6.14974620
13.48698420 9.15173100 3.90829785
10.23471720 7.46464000 6.61262340
12.36304890 7.76277320 7.80569460
9.35667270 9.53360360 8.33362485
10.78522440 9.81175160 9.15771165
14.76566700 11.39210480 4.76557380
14.23601550 11.53894500 6.33596490
19.29581430 12.80140740 8.44895085
20.44252950 12.39574160 7.16655705
18.53530560 12.50625400 4.66313010
16.53192300 11.42008800 8.46339120
15.88915140 10.87369240 6.90637140
16.09385970 12.61440180 7.21078560
17.89872540 16.52146040 6.91045620
17.98310880 15.62329480 8.44568490
16.95954540 15.02987640 7.12355790
19.46061900 15.03622300 4.45418070
20.78794170 16.03177480 7.58482485
19.49053290 8.34084000 5.12932425
20.31975540 8.03475640 7.40268405
15.94470810 5.77395320 6.01784340
16.95264240 7.27076940 4.33157880
15.92832540 8.31970940 8.54468580
16.52831670 5.94278540 8.62606395
18.29775270 8.67921100 9.97879725
18.91186110 7.12445220 9.95142450
18.98642490 5.38110200 4.30164375
18.53425050 4.40445080 5.58322395
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2390
Maximum index for augmentation-charges 1418 (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 : 330
total energy-change (2. order) : 0.1450493E+04 (-0.4421132E+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 = 14626.90849234
-Hartree energ DENC = -20143.84324215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09591005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01157785
eigenvalues EBANDS = -1102.52998707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.49270320 eV
energy without entropy = 1450.48112535 energy(sigma->0) = 1450.48884392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217792E+04 (-0.1142981E+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 = 14626.90849234
-Hartree energ DENC = -20143.84324215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09591005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06031254
eigenvalues EBANDS = -2320.37106533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.70035964 eV
energy without entropy = 232.64004709 energy(sigma->0) = 232.68025545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975188E+03 (-0.5942329E+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 = 14626.90849234
-Hartree energ DENC = -20143.84324215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09591005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02197650
eigenvalues EBANDS = -2917.85157798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.81848907 eV
energy without entropy = -364.84046556 energy(sigma->0) = -364.82581456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6847049E+02 (-0.6822713E+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 = 14626.90849234
-Hartree energ DENC = -20143.84324215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09591005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930486
eigenvalues EBANDS = -2986.33939406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28897678 eV
energy without entropy = -433.32828164 energy(sigma->0) = -433.30207840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498039E+01 (-0.1495530E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2881923 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42614E+01
rms(prec ) = 0.44237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20143.84324215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09591005
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03962640
eigenvalues EBANDS = -2987.83775435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78701553 eV
energy without entropy = -434.82664192 energy(sigma->0) = -434.80022432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585234E+02 (-0.1480430E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3916377 magnetization
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20572.21938391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36518528
PAW double counting = 10128.60724408 -9983.11885241
entropy T*S EENTRO = 0.05157633
eigenvalues EBANDS = -2533.77063984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93467253 eV
energy without entropy = -388.98624886 energy(sigma->0) = -388.95186464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3433916E+01 (-0.1341592E+01)
number of electron 184.0000091 magnetization
augmentation part 6.1010261 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20714.92794157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53458835
PAW double counting = 15029.81557099 -14885.04804615
entropy T*S EENTRO = 0.03468262
eigenvalues EBANDS = -2395.05980878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50075660 eV
energy without entropy = -385.53543922 energy(sigma->0) = -385.51231747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1457195E+01 (-0.2285983E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1963250 magnetization
Broyden mixing:
rms(total) = 0.43483E+00 rms(broyden)= 0.43475E+00
rms(prec ) = 0.45402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2608 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20788.55758916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51058957
PAW double counting = 17253.31324901 -17108.75889784
entropy T*S EENTRO = 0.04370182
eigenvalues EBANDS = -2323.74481271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04356139 eV
energy without entropy = -384.08726321 energy(sigma->0) = -384.05812866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5402734E+00 (-0.1377280E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1692944 magnetization
Broyden mixing:
rms(total) = 0.14146E+00 rms(broyden)= 0.14128E+00
rms(prec ) = 0.16095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.2756 1.1235 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20870.68985483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64700453
PAW double counting = 18933.30585162 -18789.05775120
entropy T*S EENTRO = 0.03778629
eigenvalues EBANDS = -2244.89652237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50328803 eV
energy without entropy = -383.54107432 energy(sigma->0) = -383.51588346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6730200E-01 (-0.4859716E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1623832 magnetization
Broyden mixing:
rms(total) = 0.13034E+00 rms(broyden)= 0.13002E+00
rms(prec ) = 0.14854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.3191 1.0612 1.0612 0.6946 0.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20887.93034982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08447095
PAW double counting = 18995.46928717 -18851.19203128
entropy T*S EENTRO = 0.05511432
eigenvalues EBANDS = -2228.07267532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43598604 eV
energy without entropy = -383.49110036 energy(sigma->0) = -383.45435748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2949963E-01 (-0.3171163E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1569195 magnetization
Broyden mixing:
rms(total) = 0.96003E-01 rms(broyden)= 0.95704E-01
rms(prec ) = 0.11388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.2679 1.3075 1.0530 1.0530 0.8858 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20895.71382498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29153423
PAW double counting = 19038.15666956 -18893.86694566
entropy T*S EENTRO = 0.05001130
eigenvalues EBANDS = -2220.47412880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40648641 eV
energy without entropy = -383.45649771 energy(sigma->0) = -383.42315684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6015837E-02 (-0.6714838E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1592309 magnetization
Broyden mixing:
rms(total) = 0.10374E+00 rms(broyden)= 0.10346E+00
rms(prec ) = 0.11745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
2.1726 1.6813 1.0547 1.0547 0.6760 0.6760 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20910.76237055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51926775
PAW double counting = 19028.33898705 -18883.99233867
entropy T*S EENTRO = 0.04751855
eigenvalues EBANDS = -2205.70173264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40047057 eV
energy without entropy = -383.44798912 energy(sigma->0) = -383.41631009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454748E-01 (-0.3006591E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1567489 magnetization
Broyden mixing:
rms(total) = 0.57585E-01 rms(broyden)= 0.57454E-01
rms(prec ) = 0.70654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.0747 2.0747 1.0784 1.0784 0.6675 0.6675 0.6074 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20918.90666968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66467600
PAW double counting = 19014.64165632 -18870.27483535
entropy T*S EENTRO = 0.05325288
eigenvalues EBANDS = -2197.69420121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36592310 eV
energy without entropy = -383.41917598 energy(sigma->0) = -383.38367406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9706882E-02 (-0.2040964E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1530946 magnetization
Broyden mixing:
rms(total) = 0.30678E-01 rms(broyden)= 0.30595E-01
rms(prec ) = 0.43127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.5266 2.5266 1.1289 1.1289 0.9655 0.6291 0.6291 0.6563 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20930.69593076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85561053
PAW double counting = 19001.31506303 -18856.91979288
entropy T*S EENTRO = 0.04923067
eigenvalues EBANDS = -2186.11059475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35621621 eV
energy without entropy = -383.40544688 energy(sigma->0) = -383.37262644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4608725E-02 (-0.1901203E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1511757 magnetization
Broyden mixing:
rms(total) = 0.26324E-01 rms(broyden)= 0.26253E-01
rms(prec ) = 0.34002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.7369 2.7369 1.1053 1.1053 0.9832 0.7498 0.7498 0.6056 0.6056 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20949.86267394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14606269
PAW double counting = 18984.83670308 -18840.40313805
entropy T*S EENTRO = 0.04963962
eigenvalues EBANDS = -2167.26839884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35160749 eV
energy without entropy = -383.40124711 energy(sigma->0) = -383.36815403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3567051E-02 (-0.1171667E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1507451 magnetization
Broyden mixing:
rms(total) = 0.29418E-01 rms(broyden)= 0.29335E-01
rms(prec ) = 0.34925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
3.2184 2.5432 1.0876 1.0876 0.9737 0.8944 0.8944 0.5885 0.5885 0.3630
0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20957.67363364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23354645
PAW double counting = 18969.09090082 -18824.64625612
entropy T*S EENTRO = 0.05005924
eigenvalues EBANDS = -2159.55998923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35517454 eV
energy without entropy = -383.40523378 energy(sigma->0) = -383.37186095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3734749E-02 (-0.2227169E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1496854 magnetization
Broyden mixing:
rms(total) = 0.12101E-01 rms(broyden)= 0.12006E-01
rms(prec ) = 0.17598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
3.6162 2.4892 1.2473 1.2473 1.1520 0.8784 0.8784 0.8701 0.5891 0.5891
0.3637 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20963.43600723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29080486
PAW double counting = 18958.63774514 -18814.18752842
entropy T*S EENTRO = 0.04954030
eigenvalues EBANDS = -2153.86366187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35890929 eV
energy without entropy = -383.40844958 energy(sigma->0) = -383.37542272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1185548E-01 (-0.3084385E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1490630 magnetization
Broyden mixing:
rms(total) = 0.10607E-01 rms(broyden)= 0.10590E-01
rms(prec ) = 0.13766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
4.1276 2.4549 2.0366 0.8929 0.8929 1.0974 1.0974 0.9604 0.5840 0.5840
0.6554 0.3641 0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20971.84421247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35237388
PAW double counting = 18948.46318109 -18804.01097129
entropy T*S EENTRO = 0.05002013
eigenvalues EBANDS = -2145.53135404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37076476 eV
energy without entropy = -383.42078489 energy(sigma->0) = -383.38743814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8873585E-02 (-0.1817181E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1489611 magnetization
Broyden mixing:
rms(total) = 0.83829E-02 rms(broyden)= 0.83805E-02
rms(prec ) = 0.10146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
4.3009 2.4233 1.9059 1.3433 1.1603 1.1603 0.8816 0.8816 0.8133 0.8133
0.5863 0.5863 0.3640 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20977.23168094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37836113
PAW double counting = 18941.55469155 -18797.10160221
entropy T*S EENTRO = 0.05012131
eigenvalues EBANDS = -2140.17972713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37963835 eV
energy without entropy = -383.42975965 energy(sigma->0) = -383.39634545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6890754E-02 (-0.8749183E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1498213 magnetization
Broyden mixing:
rms(total) = 0.55876E-02 rms(broyden)= 0.55589E-02
rms(prec ) = 0.69698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
5.3813 2.5402 2.5402 1.2529 1.2529 1.0637 1.0637 1.0599 0.5868 0.5868
0.7673 0.7673 0.7804 0.3640 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20979.27582619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37573680
PAW double counting = 18944.89574765 -18800.44131310
entropy T*S EENTRO = 0.05010843
eigenvalues EBANDS = -2138.14118063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38652910 eV
energy without entropy = -383.43663753 energy(sigma->0) = -383.40323191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6071264E-02 (-0.3596382E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1490218 magnetization
Broyden mixing:
rms(total) = 0.40843E-02 rms(broyden)= 0.40702E-02
rms(prec ) = 0.49226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
6.2207 2.8829 2.4496 1.2465 1.2465 1.1565 1.0399 1.0399 0.8299 0.8299
0.5871 0.5871 0.7659 0.6773 0.3640 0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20982.05393102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38611230
PAW double counting = 18948.07595110 -18803.62186609
entropy T*S EENTRO = 0.04991866
eigenvalues EBANDS = -2135.37898326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39260037 eV
energy without entropy = -383.44251902 energy(sigma->0) = -383.40923992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3002880E-02 (-0.1214309E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491131 magnetization
Broyden mixing:
rms(total) = 0.35440E-02 rms(broyden)= 0.35325E-02
rms(prec ) = 0.42256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
6.6693 2.9826 2.4119 1.4337 1.4337 1.4214 1.0428 1.0428 0.8806 0.8806
0.5865 0.5865 0.7726 0.7726 0.3640 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20982.98440246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38400935
PAW double counting = 18948.31174426 -18803.85682876
entropy T*S EENTRO = 0.05024470
eigenvalues EBANDS = -2134.45056829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39560325 eV
energy without entropy = -383.44584795 energy(sigma->0) = -383.41235148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3829223E-02 (-0.2029915E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491681 magnetization
Broyden mixing:
rms(total) = 0.19670E-02 rms(broyden)= 0.19620E-02
rms(prec ) = 0.24034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
7.3167 3.5201 2.3645 2.3645 1.1887 1.1887 1.1330 1.1330 1.0305 0.5864
0.5864 0.8729 0.8729 0.7653 0.7653 0.3640 0.5336 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.42429835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37692431
PAW double counting = 18950.66270861 -18806.20663555
entropy T*S EENTRO = 0.05010136
eigenvalues EBANDS = -2134.00843079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39943247 eV
energy without entropy = -383.44953383 energy(sigma->0) = -383.41613292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3334238E-02 (-0.2153470E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1490436 magnetization
Broyden mixing:
rms(total) = 0.96649E-03 rms(broyden)= 0.96352E-03
rms(prec ) = 0.12201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
7.6739 3.9981 2.4409 2.4409 1.3108 1.3108 1.2186 1.0425 1.0425 0.5864
0.5864 0.8701 0.8701 0.9318 0.7665 0.7665 0.3640 0.5273 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.75432607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37116293
PAW double counting = 18954.23970436 -18809.78360246
entropy T*S EENTRO = 0.05005378
eigenvalues EBANDS = -2133.67595719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40276671 eV
energy without entropy = -383.45282049 energy(sigma->0) = -383.41945130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9993851E-03 (-0.5385948E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1488672 magnetization
Broyden mixing:
rms(total) = 0.12338E-02 rms(broyden)= 0.12305E-02
rms(prec ) = 0.13866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
7.9453 4.3365 2.5713 2.5713 1.4496 1.4496 1.0868 1.0868 1.0759 1.0759
1.0568 0.5864 0.5864 0.8135 0.8135 0.7397 0.7397 0.3640 0.5289 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.84115209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36980935
PAW double counting = 18954.37774448 -18809.92198660
entropy T*S EENTRO = 0.05000713
eigenvalues EBANDS = -2133.58838630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40376609 eV
energy without entropy = -383.45377322 energy(sigma->0) = -383.42043513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6682465E-03 (-0.2193303E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1488872 magnetization
Broyden mixing:
rms(total) = 0.11075E-02 rms(broyden)= 0.11070E-02
rms(prec ) = 0.12242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
8.3201 5.0708 2.6517 2.6517 1.9942 1.1677 1.1677 1.2375 1.2375 1.0563
1.0563 0.5865 0.5865 0.8368 0.8368 0.8730 0.7313 0.7313 0.3640 0.5297
0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.86564972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36833284
PAW double counting = 18953.15455195 -18808.69863244
entropy T*S EENTRO = 0.05004263
eigenvalues EBANDS = -2133.56327754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40443434 eV
energy without entropy = -383.45447697 energy(sigma->0) = -383.42111522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3128121E-03 (-0.1662559E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489381 magnetization
Broyden mixing:
rms(total) = 0.50922E-03 rms(broyden)= 0.50770E-03
rms(prec ) = 0.56307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
8.2541 5.2726 2.6713 2.6713 1.9772 1.3227 1.3227 1.0755 1.0755 1.1037
1.1037 0.5865 0.5865 0.8518 0.8518 0.9619 0.3640 0.7378 0.7378 0.7220
0.5286 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.90268602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36816262
PAW double counting = 18952.88840301 -18808.43253789
entropy T*S EENTRO = 0.05007281
eigenvalues EBANDS = -2133.52635961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40474715 eV
energy without entropy = -383.45481996 energy(sigma->0) = -383.42143809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8874195E-04 (-0.2970743E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489262 magnetization
Broyden mixing:
rms(total) = 0.30189E-03 rms(broyden)= 0.30137E-03
rms(prec ) = 0.34560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
8.4359 5.4638 2.8823 2.5834 1.8438 1.5249 1.5249 1.1042 1.1042 1.1423
1.1423 0.5865 0.5865 0.8544 0.8544 0.9544 0.9544 0.8683 0.7534 0.7534
0.3640 0.5290 0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.91331020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36833505
PAW double counting = 18952.92801268 -18808.47231259
entropy T*S EENTRO = 0.05006470
eigenvalues EBANDS = -2133.51582348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40483589 eV
energy without entropy = -383.45490059 energy(sigma->0) = -383.42152413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8223741E-04 (-0.2811925E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489129 magnetization
Broyden mixing:
rms(total) = 0.20028E-03 rms(broyden)= 0.19934E-03
rms(prec ) = 0.23469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
8.4140 5.7730 2.9705 2.6579 2.1439 1.6556 1.6556 1.4089 1.1083 1.1083
0.5865 0.5865 0.9998 0.9998 0.9651 0.9651 0.8411 0.8411 0.8797 0.7418
0.7418 0.3640 0.5290 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.93121328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36837373
PAW double counting = 18952.83664710 -18808.38101832
entropy T*S EENTRO = 0.05006102
eigenvalues EBANDS = -2133.49796632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40491813 eV
energy without entropy = -383.45497915 energy(sigma->0) = -383.42160513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6315654E-04 (-0.1932214E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489252 magnetization
Broyden mixing:
rms(total) = 0.21266E-03 rms(broyden)= 0.21256E-03
rms(prec ) = 0.23433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
8.5331 5.9539 3.4987 2.6178 2.2314 2.2314 1.3481 1.3481 1.1526 1.1526
1.1460 1.0741 1.0741 0.5865 0.5865 1.0002 1.0002 0.8460 0.8460 0.3640
0.7458 0.7458 0.7944 0.5290 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.94432661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36829258
PAW double counting = 18952.66655068 -18808.21092567
entropy T*S EENTRO = 0.05006437
eigenvalues EBANDS = -2133.48483457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40498129 eV
energy without entropy = -383.45504565 energy(sigma->0) = -383.42166941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3116926E-04 (-0.1026612E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489287 magnetization
Broyden mixing:
rms(total) = 0.28231E-03 rms(broyden)= 0.28216E-03
rms(prec ) = 0.30921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
8.7080 6.3797 4.1492 2.5365 2.5365 2.2629 1.5982 1.5982 1.1500 1.1500
1.2292 1.2292 1.0339 1.0339 0.5865 0.5865 0.3640 0.8467 0.8467 0.8971
0.8593 0.8593 0.7496 0.7496 0.5290 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.95648128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36839271
PAW double counting = 18952.59631457 -18808.14066090
entropy T*S EENTRO = 0.05006980
eigenvalues EBANDS = -2133.47284529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40501246 eV
energy without entropy = -383.45508226 energy(sigma->0) = -383.42170239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1527414E-04 (-0.8618996E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489267 magnetization
Broyden mixing:
rms(total) = 0.12541E-03 rms(broyden)= 0.12495E-03
rms(prec ) = 0.13470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
8.7980 6.4231 4.2224 2.6195 2.6195 2.1168 1.5161 1.5161 1.1644 1.1644
1.3077 1.0545 1.0545 0.5865 0.5865 1.1155 0.3640 0.8492 0.8492 0.9423
0.9423 0.9116 0.7472 0.7472 0.7459 0.5290 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.96189078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36842873
PAW double counting = 18952.62351887 -18808.16782148
entropy T*S EENTRO = 0.05006223
eigenvalues EBANDS = -2133.46752324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40502773 eV
energy without entropy = -383.45508996 energy(sigma->0) = -383.42171514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3718464E-05 (-0.2735526E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.90849234
-Hartree energ DENC = -20983.96224866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36842446
PAW double counting = 18952.66302098 -18808.20732722
entropy T*S EENTRO = 0.05006094
eigenvalues EBANDS = -2133.46715988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40503145 eV
energy without entropy = -383.45509239 energy(sigma->0) = -383.42171843
--------------------------------------------------------------------------------------------------------
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 -57.5798 2 -57.4171 3 -57.9618 4 -57.6552 5 -57.5581
6 -58.0319 7 -93.0608 8 -93.5160 9 -93.0429 10 -92.7826
11 -92.7593 12 -93.1901 13 -93.5873 14 -93.1312 15 -92.8120
16 -92.7793 17 -79.3629 18 -79.7047 19 -80.4265 20 -80.2403
21 -79.5442 22 -79.8216 23 -80.5119 24 -80.3041 25 -71.9718
26 -72.2027 27 -72.2444 28 -71.9272 29 -72.1453 30 -72.3091
31 -41.6955 32 -41.6023 33 -43.4065 34 -41.2136 35 -41.1699
36 -41.2733 37 -41.7584 38 -41.7943 39 -41.7293 40 -44.7499
41 -44.6848 42 -39.7439 43 -39.7252 44 -39.7199 45 -39.7671
46 -39.7065 47 -39.7881 48 -42.9033 49 -42.9216 50 -42.9116
51 -42.9941 52 -41.7800 53 -41.6937 54 -43.5684 55 -41.4188
56 -41.3926 57 -41.5325 58 -41.8263 59 -41.8557 60 -41.8048
61 -44.8324 62 -44.7447 63 -39.9169 64 -39.8315 65 -39.8312
66 -39.8134 67 -39.7325 68 -39.7867 69 -42.8908 70 -42.8923
71 -43.0248 72 -43.0418
E-fermi : -5.1713 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -25.0027 2.00000
3 -24.5239 2.00000
4 -24.4455 2.00000
5 -24.1806 2.00000
6 -24.0568 2.00000
7 -23.6702 2.00000
8 -23.5242 2.00000
9 -20.5387 2.00000
10 -20.5053 2.00000
11 -20.3278 2.00000
12 -20.3108 2.00000
13 -19.5452 2.00000
14 -19.5434 2.00000
15 -17.3139 2.00000
16 -17.2232 2.00000
17 -16.8402 2.00000
18 -16.6944 2.00000
19 -16.4386 2.00000
20 -16.2698 2.00000
21 -13.7260 2.00000
22 -13.5903 2.00000
23 -13.3804 2.00000
24 -13.2259 2.00000
25 -12.8123 2.00000
26 -12.7526 2.00000
27 -12.5737 2.00000
28 -12.5081 2.00000
29 -12.2735 2.00000
30 -12.1363 2.00000
31 -11.7121 2.00000
32 -11.6251 2.00000
33 -11.4332 2.00000
34 -11.3491 2.00000
35 -11.2980 2.00000
36 -11.2876 2.00000
37 -10.5674 2.00000
38 -10.5153 2.00000
39 -10.2566 2.00000
40 -10.1714 2.00000
41 -10.0315 2.00000
42 -9.9184 2.00000
43 -9.8660 2.00000
44 -9.7791 2.00000
45 -9.6663 2.00000
46 -9.6510 2.00000
47 -9.5545 2.00000
48 -9.5397 2.00000
49 -9.4439 2.00000
50 -9.3940 2.00000
51 -9.2976 2.00000
52 -9.2185 2.00000
53 -9.1637 2.00000
54 -9.0953 2.00000
55 -9.0708 2.00000
56 -8.9316 2.00000
57 -8.8212 2.00000
58 -8.7056 2.00000
59 -8.6376 2.00000
60 -8.6355 2.00000
61 -8.4770 2.00000
62 -8.4453 2.00000
63 -8.2204 2.00000
64 -8.1715 2.00000
65 -8.1140 2.00000
66 -8.0651 2.00000
67 -7.9231 2.00000
68 -7.9195 2.00000
69 -7.8691 2.00000
70 -7.7843 2.00000
71 -7.5345 2.00000
72 -7.4619 2.00000
73 -7.4428 2.00000
74 -7.3464 2.00000
75 -7.1992 2.00000
76 -7.1157 2.00000
77 -7.0577 2.00000
78 -7.0322 2.00000
79 -6.8862 2.00000
80 -6.8467 2.00000
81 -6.7867 2.00000
82 -6.7238 2.00000
83 -6.7191 2.00000
84 -6.5583 2.00000
85 -6.1093 2.00000
86 -6.0515 2.00000
87 -5.9438 2.00000
88 -5.8851 2.00001
89 -5.3805 2.05856
90 -5.3738 2.05277
91 -5.3351 1.98963
92 -5.3056 1.89904
93 -0.8345 -0.00000
94 -0.7592 -0.00000
95 -0.3748 -0.00000
96 -0.2995 -0.00000
97 -0.1918 -0.00000
98 -0.1083 -0.00000
99 -0.0440 -0.00000
100 -0.0016 -0.00000
101 0.1539 0.00000
102 0.2562 0.00000
103 0.2866 0.00000
104 0.3458 0.00000
105 0.3882 0.00000
106 0.4103 0.00000
107 0.5252 0.00000
108 0.5437 0.00000
109 0.5698 0.00000
110 0.6199 0.00000
111 0.6605 0.00000
112 0.6746 0.00000
113 0.6813 0.00000
114 0.7086 0.00000
115 0.7525 0.00000
116 0.7857 0.00000
117 0.8097 0.00000
118 0.8233 0.00000
119 0.8450 0.00000
120 0.8622 0.00000
121 0.9141 0.00000
122 0.9212 0.00000
123 0.9439 0.00000
124 1.0568 0.00000
125 1.0736 0.00000
126 1.0854 0.00000
127 1.0967 0.00000
128 1.1219 0.00000
129 1.1670 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.245 -3.068 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 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 4971.79734 4136.04910 5519.04920 666.24184 -458.08802 1333.72416
Hartree 6939.83607 6272.34720 7771.78004 566.24279 -386.29437 1282.47427
E(xc) -723.91808 -724.26769 -724.04572 0.27692 -0.29911 -0.02365
Local -13902.70060-12397.65641-15258.54347 -1224.83592 822.62056 -2618.19040
n-local -65.27156 -62.87712 -64.65763 -0.21295 -0.28613 -1.57167
augment 10.93544 10.19721 10.07414 -0.35026 1.46013 -0.03370
Kinetic 2746.68935 2742.64290 2722.97647 -7.01166 20.97303 4.14341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8692913 -10.8020781 -10.6042208 0.3507612 0.0861009 0.5224123
in kB -1.7569283 -1.9229827 -1.8877602 0.0624424 0.0153277 0.0929997
external PRESSURE = -1.8558904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.586E-04 -.423E-04 0.116E-04
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.313E+00 -.303E+01 -.265E+00 0.542E-04 0.487E-04 0.247E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.248E+00 0.979E-04 0.559E-04 0.280E-04
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0.646E+02 -.645E+02 -.987E+02 -.618E+02 0.638E+02 0.974E+02 -.277E+01 0.696E+00 0.132E+01 -.536E-05 -.381E-04 -.246E-04
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.166E+01 0.124E+01 0.867E-05 -.199E-03 0.451E-04
0.851E+02 0.549E+02 -.106E+01 -.872E+02 -.567E+02 -.533E+00 0.216E+01 0.181E+01 0.159E+01 -.307E-04 -.520E-04 -.115E-04
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0.508E+02 0.103E+03 0.892E+02 -.526E+02 -.103E+03 -.909E+02 0.179E+01 0.468E+00 0.166E+01 -.164E-03 0.127E-03 0.215E-04
0.717E+02 0.113E+03 -.103E+03 -.731E+02 -.113E+03 0.105E+03 0.145E+01 0.189E+00 -.179E+01 0.912E-04 0.483E-04 0.230E-03
-.842E+02 -.652E+02 0.262E+03 0.120E+03 0.626E+02 -.272E+03 -.360E+02 0.264E+01 0.104E+02 -.384E-05 -.103E-03 0.785E-04
0.782E+02 -.558E+02 -.103E+03 -.852E+02 0.529E+02 0.121E+03 0.691E+01 0.286E+01 -.177E+02 0.140E-04 -.444E-04 0.544E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.170E+01 0.114E-03 -.176E-03 0.906E-04
0.235E+03 -.228E+03 -.518E+02 -.219E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 0.198E-03 -.130E-03 0.100E-03
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-.926E+00 0.504E+02 -.691E+01 0.740E+00 -.520E+02 0.742E+01 0.163E+00 0.158E+01 -.502E+00 -.379E-04 -.107E-05 0.716E-04
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0.247E+02 -.121E+03 0.745E+02 -.387E+02 0.121E+03 -.795E+02 0.139E+02 -.377E+00 0.486E+01 -.192E-04 -.263E-04 0.408E-04
-.440E+02 0.132E+03 0.124E+00 0.429E+02 -.132E+03 0.235E+00 0.102E+01 0.693E+00 -.435E+00 0.409E-04 0.148E-03 0.238E-03
-.705E+02 0.800E+02 -.212E+03 0.572E+02 -.853E+02 0.218E+03 0.133E+02 0.531E+01 -.585E+01 -.820E-04 0.736E-05 0.155E-04
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0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.105E-04 0.335E-05 0.990E-05
0.939E+01 -.738E+02 -.428E+02 -.826E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.548E-05 -.231E-04 0.115E-04
0.456E+02 -.463E+02 0.775E+02 -.518E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.395E+01 0.120E-04 -.189E-04 0.631E-05
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-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.197E+01 0.104E-05 0.246E-05 0.125E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.251E-04 0.710E-05 0.726E-05
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.186E-04 0.692E-05 0.243E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.161E-04 0.153E-04 0.128E-04
0.312E+01 0.677E+02 0.277E+02 0.136E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.167E-04 0.180E-04 0.353E-05
0.644E+02 -.602E+02 0.933E+02 -.690E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.310E-05 -.127E-04 -.136E-04
0.113E+03 0.244E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.435E-04 -.388E-05 0.121E-04
-.114E+02 -.344E+02 0.490E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.867E+00 0.286E+01 0.992E-05 -.200E-05 0.129E-04
0.898E+01 -.629E+02 -.272E+02 -.904E+01 0.653E+02 0.291E+02 0.607E-01 -.245E+01 -.189E+01 0.568E-05 -.236E-04 0.147E-04
-.107E+02 0.413E+02 -.869E+01 0.122E+02 -.433E+02 0.103E+02 -.149E+01 0.212E+01 -.160E+01 -.182E-04 0.123E-04 0.697E-05
-.539E+01 0.230E+02 0.575E+02 0.552E+01 -.238E+02 -.606E+02 -.141E+00 0.723E+00 0.301E+01 -.179E-05 0.134E-04 0.923E-05
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.480E+00 0.194E+01 0.205E+01 0.125E+01 0.103E-04 0.105E-04 0.168E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.271E-04 0.138E-04 -.472E-05
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.224E+01 0.112E+01 -.555E-05 0.845E-05 0.309E-05
-.180E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 -.949E-07 0.128E-04 0.176E-05
-.389E+02 -.383E+02 0.704E+02 0.439E+02 0.404E+02 -.753E+02 -.493E+01 -.214E+01 0.481E+01 -.532E-04 -.157E-04 0.394E-04
0.478E+01 -.546E+02 -.592E+02 -.375E+01 0.578E+02 0.655E+02 -.118E+01 -.322E+01 -.637E+01 -.228E-04 -.374E-04 -.598E-04
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.558E+00 -.989E-01 -.523E+01 -.146E-04 -.572E-05 -.753E-05
-.946E+02 0.159E+02 -.782E+01 0.995E+02 -.178E+02 0.697E+01 -.490E+01 0.183E+01 0.844E+00 -.317E-04 -.617E-05 -.132E-04
-.375E+02 -.630E+02 0.751E+02 0.404E+02 0.699E+02 -.780E+02 -.300E+01 -.685E+01 0.289E+01 0.845E-05 -.336E-06 -.151E-04
0.127E+02 -.491E+01 -.830E+02 -.128E+02 0.393E+01 0.883E+02 0.801E-01 0.103E+01 -.530E+01 -.767E-05 -.350E-05 0.130E-04
0.354E+02 0.247E+02 0.210E+01 -.385E+02 -.285E+02 -.442E+01 0.321E+01 0.375E+01 0.238E+01 -.965E-05 0.307E-05 -.220E-05
0.384E+02 -.678E+02 -.112E+02 -.405E+02 0.726E+02 0.104E+02 0.216E+01 -.479E+01 0.816E+00 -.444E-05 -.128E-04 0.391E-05
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.335E-05 -.456E-04 0.141E-04
0.375E+01 -.358E+02 -.736E+02 -.352E+01 0.364E+02 0.789E+02 -.229E+00 -.558E+00 -.532E+01 -.416E-05 -.327E-04 0.311E-04
0.615E+02 -.156E+02 -.413E+00 -.663E+02 0.133E+02 -.692E+00 0.474E+01 0.232E+01 0.111E+01 0.680E-05 -.349E-04 0.111E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 0.468E-06 -.350E-04 -.263E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.767E+02 -.335E+00 -.605E+01 -.568E+01 -.128E-04 -.569E-04 -.427E-05
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.727E+00 0.158E+00 0.298E+01 0.220E-04 0.287E-04 -.115E-05
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.162E-06 -.227E-06 0.926E-05
0.365E+02 0.451E+02 0.292E+00 -.392E+02 -.465E+02 0.691E+00 0.263E+01 0.133E+01 -.982E+00 -.557E-04 0.573E-05 0.182E-04
0.599E+01 0.219E+01 0.532E+02 -.653E+01 -.417E+00 -.557E+02 0.541E+00 -.178E+01 0.248E+01 -.240E-04 0.408E-04 -.147E-04
0.351E+02 -.179E+01 -.293E+02 -.374E+02 0.382E+01 0.295E+02 0.232E+01 -.202E+01 -.206E+00 0.125E-04 0.209E-05 0.268E-04
0.176E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.403E+00 0.107E-04 0.226E-04 0.127E-04
-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.645E+02 0.574E+02 -.132E+01 -.684E+01 -.168E+01 -.233E-04 -.746E-04 -.226E-04
-.764E+02 0.574E+02 -.452E+02 0.820E+02 -.615E+02 0.466E+02 -.565E+01 0.413E+01 -.148E+01 -.682E-04 0.556E-04 -.318E-04
-.709E+02 0.119E+02 0.650E+02 0.760E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 0.480E-04 0.430E-04 -.255E-04
-.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.131E-04 -.144E-04 0.540E-04
-----------------------------------------------------------------------------------------------
0.389E+02 -.586E+02 -.319E+02 -.107E-12 -.142E-13 0.320E-12 -.389E+02 0.586E+02 0.319E+02 0.270E-03 -.884E-03 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38618 10.54575 4.83658 0.006322 -0.000758 0.000221
7.94520 7.94241 4.10395 -0.003471 -0.003274 0.001967
4.03933 9.12100 3.35569 0.000336 -0.002626 -0.000564
19.42126 12.77148 7.35291 0.041101 0.018313 -0.003140
16.53675 11.62130 7.38357 0.059522 -0.019929 0.091062
17.92165 15.51295 7.35157 0.002614 0.002741 -0.001054
8.00417 9.80613 4.20976 -0.003620 -0.004602 -0.007410
4.98554 10.71519 3.62182 0.000813 -0.003719 -0.001917
10.74799 10.78969 5.35057 -0.021568 0.008886 -0.003682
13.41545 9.49696 5.35621 -0.004682 -0.000742 -0.021437
11.17821 8.44818 7.21780 -0.007214 -0.022217 0.005655
18.23992 11.49569 6.63776 0.053900 0.005916 0.022486
19.34908 14.50400 6.68059 0.002885 0.007255 -0.004618
19.14370 8.44175 6.58039 0.022158 -0.007116 0.017952
17.19908 6.41196 5.52498 -0.025145 0.050919 0.015475
17.04145 7.33172 8.44576 0.067467 0.004162 0.118521
8.38238 10.46803 2.74277 -0.001165 -0.010818 -0.007063
9.20326 10.21177 5.27391 0.000138 0.004244 0.003254
5.71983 11.23235 2.20773 -0.000364 0.004029 -0.003444
3.92512 11.93742 4.02558 -0.001574 -0.003546 0.006741
18.16264 11.66052 4.99182 -0.028665 0.008070 0.026966
18.82602 9.99918 6.99894 0.006064 0.016726 -0.005285
19.21886 14.28856 5.02344 0.001141 0.000086 -0.001110
20.77779 15.33097 6.91543 0.003633 0.005913 -0.004037
11.78858 9.53131 5.97550 -0.022897 -0.012305 0.002236
10.30491 9.20391 8.49810 -0.003333 0.000694 0.004920
14.06030 11.09667 5.43741 -0.127111 0.018206 -0.086064
17.78505 7.39833 6.85397 -0.008562 -0.025445 -0.076483
18.10071 7.70678 9.75240 0.000385 0.001077 -0.020763
18.24771 5.15925 4.96448 -0.002832 -0.011142 -0.008551
6.03805 9.97335 5.71374 -0.000475 0.001578 -0.002541
6.62159 11.56230 5.19926 0.001827 0.002177 -0.004073
7.61653 10.87005 2.28125 0.002720 -0.000476 -0.002983
7.79068 7.48269 5.09156 -0.002908 -0.005450 0.002465
8.89683 7.56174 3.70268 -0.000389 -0.002560 0.000565
7.14195 7.60021 3.43363 -0.001045 0.002627 0.000074
3.24384 9.24498 2.60483 0.001218 0.002274 0.000331
3.57322 8.76614 4.28846 -0.000482 0.002061 -0.000807
4.71153 8.32502 3.00128 -0.002030 -0.004429 -0.000461
5.16534 11.69414 1.55925 -0.005819 0.002506 0.000033
3.07362 11.69086 4.41686 -0.000665 -0.007371 0.003730
11.23944 11.18940 4.00257 -0.000079 0.000447 -0.000689
10.71406 11.96659 6.26597 0.000974 0.003859 0.006172
14.14410 8.45561 6.14975 -0.002211 0.021672 -0.014549
13.48698 9.15173 3.90830 -0.016957 -0.051480 -0.052327
10.23472 7.46464 6.61262 0.001157 0.000649 0.000940
12.36305 7.76277 7.80569 0.000483 0.001992 -0.003510
9.35667 9.53360 8.33362 -0.007991 0.001067 -0.002421
10.78522 9.81175 9.15771 -0.001153 0.005909 0.004562
14.76567 11.39210 4.76557 0.002014 -0.025248 -0.068544
14.23602 11.53895 6.33596 -0.150967 0.021806 -0.039829
19.29581 12.80141 8.44895 0.005084 -0.000672 -0.001219
20.44253 12.39574 7.16656 0.032419 0.014281 -0.000799
18.53531 12.50625 4.66313 -0.008539 -0.005871 0.003157
16.53192 11.42009 8.46339 0.060515 0.040527 0.071875
15.88915 10.87369 6.90637 0.117626 -0.050428 0.057332
16.09386 12.61440 7.21079 0.018067 0.019705 0.025171
17.89873 16.52146 6.91046 0.001511 -0.000164 0.000302
17.98311 15.62329 8.44568 0.001284 0.002979 0.000167
16.95955 15.02988 7.12356 0.000332 0.002337 0.001027
19.46062 15.03622 4.45418 0.001328 -0.001691 -0.003051
20.78794 16.03177 7.58482 0.001790 0.002078 -0.001265
19.49053 8.34084 5.12932 -0.002998 0.002223 0.000098
20.31976 8.03476 7.40268 0.000008 0.004623 -0.003347
15.94471 5.77395 6.01784 0.006187 0.001461 0.000521
16.95264 7.27077 4.33158 0.004135 -0.006190 0.010233
15.92833 8.31971 8.54469 -0.018858 0.006598 0.001229
16.52832 5.94279 8.62606 -0.003461 -0.004128 -0.009435
18.29775 8.67921 9.97880 -0.011412 -0.037652 -0.014467
18.91186 7.12445 9.95142 -0.037590 0.024918 -0.013889
18.98642 5.38110 4.30164 0.008010 0.002451 -0.014847
18.53425 4.40445 5.58322 0.001063 -0.019991 0.004232
-----------------------------------------------------------------------------------
total drift: -0.030941 -0.014861 0.027164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4050314482 eV
energy without entropy= -383.4550923907 energy(sigma->0) = -383.42171843
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.674 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.986 0.239 1.905
11 0.679 0.982 0.235 1.896
12 0.666 0.962 0.337 1.965
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.212
27 0.966 2.236 0.014 3.216
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 730.148
User time (sec): 660.166
System time (sec): 69.982
Elapsed time (sec): 731.069
Maximum memory used (kb): 1305288.
Average memory used (kb): N/A
Minor page faults: 407552
Major page faults: 0
Voluntary context switches: 12405