iterations/neb0_image05_iter35_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 05:27:44
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.397 0.276- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.488- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.558 0.584 0.508- 55 1.10 57 1.11 56 1.12 12 1.83
6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.359- 42 1.48 43 1.49 18 1.65 25 1.74
10 0.444 0.472 0.350- 45 1.48 44 1.52 25 1.73 27 1.77
11 0.373 0.422 0.484- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.611 0.577 0.446- 22 1.64 21 1.67 5 1.83 4 1.84
13 0.645 0.726 0.443- 24 1.67 23 1.68 4 1.85 6 1.88
14 0.637 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.573 0.321 0.367- 65 1.49 66 1.50 30 1.72 28 1.74
16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.74 28 1.76
17 0.280 0.521 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.149- 40 0.97 8 1.67
20 0.132 0.595 0.271- 41 0.97 8 1.66
21 0.601 0.585 0.337- 54 0.99 12 1.67
22 0.628 0.500 0.465- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.458- 62 0.96 13 1.67
25 0.392 0.475 0.400- 10 1.73 9 1.74 11 1.75
26 0.344 0.460 0.569- 48 1.01 49 1.02 11 1.73
27 0.456 0.559 0.341- 51 1.02 50 1.10 10 1.77
28 0.592 0.370 0.455- 14 1.74 15 1.74 16 1.76
29 0.603 0.386 0.647- 70 1.00 69 1.01 16 1.74
30 0.606 0.258 0.328- 71 1.02 72 1.02 15 1.72
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.261 0.373 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.103 0.583 0.297- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.420- 9 1.49
44 0.473 0.427 0.408- 10 1.52
45 0.449 0.450 0.256- 10 1.48
46 0.342 0.372 0.443- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.313 0.477 0.557- 26 1.01
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.565 0.315- 27 1.10
51 0.458 0.580 0.403- 27 1.02
52 0.643 0.641 0.561- 4 1.10
53 0.684 0.623 0.476- 4 1.10
54 0.616 0.624 0.310- 21 0.99
55 0.556 0.577 0.580- 5 1.10
56 0.545 0.537 0.477- 5 1.12
57 0.539 0.628 0.486- 5 1.11
58 0.596 0.827 0.459- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.294- 23 0.97
62 0.692 0.802 0.504- 24 0.96
63 0.649 0.418 0.340- 14 1.51
64 0.677 0.402 0.492- 14 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.608 0.434 0.664- 29 1.01
70 0.629 0.357 0.662- 29 1.00
71 0.631 0.269 0.284- 30 1.02
72 0.616 0.220 0.369- 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)
0.214016870 0.527288100 0.323488770
0.265789850 0.396653710 0.275700390
0.135772910 0.455598340 0.225314750
0.649891930 0.640472860 0.488200970
0.558314210 0.583752110 0.507669040
0.596551790 0.776135570 0.488407670
0.267701600 0.489806900 0.282372690
0.167393350 0.535206550 0.242724070
0.358876610 0.539641300 0.358639980
0.444257470 0.472184790 0.349616190
0.373253790 0.421703830 0.483757840
0.610964100 0.577013060 0.446094250
0.644580470 0.726376940 0.442954170
0.637443770 0.422301710 0.437825190
0.572585060 0.320711360 0.367285210
0.566516770 0.366656480 0.560660750
0.280125480 0.520924350 0.183258240
0.307357850 0.511151120 0.353322590
0.191465600 0.562033170 0.148739430
0.131966300 0.595436490 0.271484990
0.601208570 0.584834360 0.336844140
0.628304560 0.500449480 0.465082030
0.639732580 0.714719550 0.332720050
0.691978440 0.768293350 0.458285640
0.392346450 0.475304600 0.399532290
0.344089870 0.459621300 0.569020120
0.456359530 0.558721220 0.340759070
0.591931260 0.370062990 0.454943360
0.603037090 0.385631300 0.647187010
0.606424520 0.257711960 0.327652080
0.202438350 0.498645350 0.381918300
0.222180900 0.578092970 0.347305250
0.255350320 0.543186460 0.152981710
0.260519450 0.373102510 0.341015520
0.297419630 0.377200400 0.249115300
0.238987270 0.379995320 0.230822710
0.109278640 0.462437100 0.175303800
0.120082880 0.438382910 0.287700340
0.157893710 0.415404290 0.201790150
0.172581460 0.584949950 0.105680940
0.103457410 0.583024660 0.297125610
0.375218770 0.559348770 0.269331540
0.358207130 0.598057210 0.419902020
0.472508400 0.427015720 0.407922660
0.449005550 0.449988960 0.256118990
0.342024060 0.372374400 0.442899470
0.413279180 0.387813990 0.521493770
0.312751590 0.476500120 0.557135040
0.360070280 0.490884370 0.612160950
0.490252990 0.565121180 0.314797110
0.458035570 0.579522030 0.403111650
0.643429880 0.640544910 0.560620350
0.684035970 0.622928300 0.476360490
0.615664970 0.624413770 0.310096090
0.556447310 0.577027290 0.580328930
0.544507440 0.537145840 0.476907850
0.538770810 0.628107540 0.485768030
0.595619270 0.826509220 0.458700130
0.598504830 0.781801900 0.561401350
0.564384840 0.752194120 0.473348680
0.647739410 0.751776390 0.294265280
0.692147450 0.802383430 0.503659920
0.648641890 0.417616570 0.340206160
0.676708010 0.402376720 0.492397740
0.530540410 0.289426100 0.400020010
0.564078990 0.364000490 0.287612700
0.529546690 0.415693190 0.570304790
0.550141530 0.296599500 0.573603640
0.608398740 0.434017040 0.663631340
0.629266340 0.356559930 0.662159260
0.631278850 0.269198670 0.284310730
0.616041980 0.219534490 0.368928970
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)
0.21401687 0.52728810 0.32348877
0.26578985 0.39665371 0.27570039
0.13577291 0.45559834 0.22531475
0.64989193 0.64047286 0.48820097
0.55831421 0.58375211 0.50766904
0.59655179 0.77613557 0.48840767
0.26770160 0.48980690 0.28237269
0.16739335 0.53520655 0.24272407
0.35887661 0.53964130 0.35863998
0.44425747 0.47218479 0.34961619
0.37325379 0.42170383 0.48375784
0.61096410 0.57701306 0.44609425
0.64458047 0.72637694 0.44295417
0.63744377 0.42230171 0.43782519
0.57258506 0.32071136 0.36728521
0.56651677 0.36665648 0.56066075
0.28012548 0.52092435 0.18325824
0.30735785 0.51115112 0.35332259
0.19146560 0.56203317 0.14873943
0.13196630 0.59543649 0.27148499
0.60120857 0.58483436 0.33684414
0.62830456 0.50044948 0.46508203
0.63973258 0.71471955 0.33272005
0.69197844 0.76829335 0.45828564
0.39234645 0.47530460 0.39953229
0.34408987 0.45962130 0.56902012
0.45635953 0.55872122 0.34075907
0.59193126 0.37006299 0.45494336
0.60303709 0.38563130 0.64718701
0.60642452 0.25771196 0.32765208
0.20243835 0.49864535 0.38191830
0.22218090 0.57809297 0.34730525
0.25535032 0.54318646 0.15298171
0.26051945 0.37310251 0.34101552
0.29741963 0.37720040 0.24911530
0.23898727 0.37999532 0.23082271
0.10927864 0.46243710 0.17530380
0.12008288 0.43838291 0.28770034
0.15789371 0.41540429 0.20179015
0.17258146 0.58494995 0.10568094
0.10345741 0.58302466 0.29712561
0.37521877 0.55934877 0.26933154
0.35820713 0.59805721 0.41990202
0.47250840 0.42701572 0.40792266
0.44900555 0.44998896 0.25611899
0.34202406 0.37237440 0.44289947
0.41327918 0.38781399 0.52149377
0.31275159 0.47650012 0.55713504
0.36007028 0.49088437 0.61216095
0.49025299 0.56512118 0.31479711
0.45803557 0.57952203 0.40311165
0.64342988 0.64054491 0.56062035
0.68403597 0.62292830 0.47636049
0.61566497 0.62441377 0.31009609
0.55644731 0.57702729 0.58032893
0.54450744 0.53714584 0.47690785
0.53877081 0.62810754 0.48576803
0.59561927 0.82650922 0.45870013
0.59850483 0.78180190 0.56140135
0.56438484 0.75219412 0.47334868
0.64773941 0.75177639 0.29426528
0.69214745 0.80238343 0.50365992
0.64864189 0.41761657 0.34020616
0.67670801 0.40237672 0.49239774
0.53054041 0.28942610 0.40002001
0.56407899 0.36400049 0.28761270
0.52954669 0.41569319 0.57030479
0.55014153 0.29659950 0.57360364
0.60839874 0.43401704 0.66363134
0.62926634 0.35655993 0.66215926
0.63127885 0.26919867 0.28431073
0.61604198 0.21953449 0.36892897
position of ions in cartesian coordinates (Angst):
6.42050610 10.54576200 4.85233155
7.97369550 7.93307420 4.13550585
4.07318730 9.11196680 3.37972125
19.49675790 12.80945720 7.32301455
16.74942630 11.67504220 7.61503560
17.89655370 15.52271140 7.32611505
8.03104800 9.79613800 4.23559035
5.02180050 10.70413100 3.64086105
10.76629830 10.79282600 5.37959970
13.32772410 9.44369580 5.24424285
11.19761370 8.43407660 7.25636760
18.32892300 11.54026120 6.69141375
19.33741410 14.52753880 6.64431255
19.12331310 8.44603420 6.56737785
17.17755180 6.41422720 5.50927815
16.99550310 7.33312960 8.40991125
8.40376440 10.41848700 2.74887360
9.22073550 10.22302240 5.29983885
5.74396800 11.24066340 2.23109145
3.95898900 11.90872980 4.07227485
18.03625710 11.69668720 5.05266210
18.84913680 10.00898960 6.97623045
19.19197740 14.29439100 4.99080075
20.75935320 15.36586700 6.87428460
11.77039350 9.50609200 5.99298435
10.32269610 9.19242600 8.53530180
13.69078590 11.17442440 5.11138605
17.75793780 7.40125980 6.82415040
18.09111270 7.71262600 9.70780515
18.19273560 5.15423920 4.91478120
6.07315050 9.97290700 5.72877450
6.66542700 11.56185940 5.20957875
7.66050960 10.86372920 2.29472565
7.81558350 7.46205020 5.11523280
8.92258890 7.54400800 3.73672950
7.16961810 7.59990640 3.46234065
3.27835920 9.24874200 2.62955700
3.60248640 8.76765820 4.31550510
4.73681130 8.30808580 3.02685225
5.17744380 11.69899900 1.58521410
3.10372230 11.66049320 4.45688415
11.25656310 11.18697540 4.03997310
10.74621390 11.96114420 6.29853030
14.17525200 8.54031440 6.11883990
13.47016650 8.99977920 3.84178485
10.26072180 7.44748800 6.64349205
12.39837540 7.75627980 7.82240655
9.38254770 9.53000240 8.35702560
10.80210840 9.81768740 9.18241425
14.70758970 11.30242360 4.72195665
13.74106710 11.59044060 6.04667475
19.30289640 12.81089820 8.40930525
20.52107910 12.45856600 7.14540735
18.46994910 12.48827540 4.65144135
16.69341930 11.54054580 8.70493395
16.33522320 10.74291680 7.15361775
16.16312430 12.56215080 7.28652045
17.86857810 16.53018440 6.88050195
17.95514490 15.63603800 8.42102025
16.93154520 15.04388240 7.10023020
19.43218230 15.03552780 4.41397920
20.76442350 16.04766860 7.55489880
19.45925670 8.35233140 5.10309240
20.30124030 8.04753440 7.38596610
15.91621230 5.78852200 6.00030015
16.92236970 7.28000980 4.31419050
15.88640070 8.31386380 8.55457185
16.50424590 5.93199000 8.60405460
18.25196220 8.68034080 9.95447010
18.87799020 7.13119860 9.93238890
18.93836550 5.38397340 4.26466095
18.48125940 4.39068980 5.53393455
--------------------------------------------------------------------------------------------------------
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 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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 2379
Maximum index for augmentation-charges 1424 (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) : 0.1447017E+04 (-0.4421815E+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 = 14605.10841970
-Hartree energ DENC = -20123.81309595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98639251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02724271
eigenvalues EBANDS = -1104.14219519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.01671597 eV
energy without entropy = 1446.98947326 energy(sigma->0) = 1447.00763507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215650E+04 (-0.1138589E+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 = 14605.10841970
-Hartree energ DENC = -20123.81309595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98639251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05535127
eigenvalues EBANDS = -2319.81991991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.36709981 eV
energy without entropy = 231.31174854 energy(sigma->0) = 231.34864939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5961251E+03 (-0.5927998E+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 = 14605.10841970
-Hartree energ DENC = -20123.81309595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98639251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02356958
eigenvalues EBANDS = -2915.91321262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.75797459 eV
energy without entropy = -364.78154417 energy(sigma->0) = -364.76583112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6790690E+02 (-0.6766734E+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 = 14605.10841970
-Hartree energ DENC = -20123.81309595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98639251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03669381
eigenvalues EBANDS = -2983.83323434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.66487208 eV
energy without entropy = -432.70156589 energy(sigma->0) = -432.67710335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1525134E+01 (-0.1522265E+01)
number of electron 184.0000091 magnetization
augmentation part 8.2610634 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20123.81309595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98639251
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03728599
eigenvalues EBANDS = -2985.35896034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19000590 eV
energy without entropy = -434.22729189 energy(sigma->0) = -434.20243456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576161E+02 (-0.1482842E+02)
number of electron 184.0000071 magnetization
augmentation part 6.3584575 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20551.62216967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20617181
PAW double counting = 10134.38329330 -9988.87814293
entropy T*S EENTRO = 0.04167140
eigenvalues EBANDS = -2531.90934750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42839830 eV
energy without entropy = -388.47006970 energy(sigma->0) = -388.44228876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3437235E+01 (-0.1273978E+01)
number of electron 184.0000069 magnetization
augmentation part 6.0747139 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20693.26237375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31907273
PAW double counting = 15021.45326301 -14876.64942279
entropy T*S EENTRO = 0.02513463
eigenvalues EBANDS = -2394.22696258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99116345 eV
energy without entropy = -385.01629808 energy(sigma->0) = -384.99954166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462764E+01 (-0.2184879E+00)
number of electron 184.0000068 magnetization
augmentation part 6.1699312 magnetization
Broyden mixing:
rms(total) = 0.42677E+00 rms(broyden)= 0.42671E+00
rms(prec ) = 0.44583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2664 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20767.05496032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33295433
PAW double counting = 17270.30434336 -17125.70961888
entropy T*S EENTRO = 0.03206051
eigenvalues EBANDS = -2322.78330346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52839916 eV
energy without entropy = -383.56045967 energy(sigma->0) = -383.53908600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5588772E+00 (-0.9573813E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1437610 magnetization
Broyden mixing:
rms(total) = 0.11184E+00 rms(broyden)= 0.11172E+00
rms(prec ) = 0.13222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2943 1.1179 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20849.70620338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43921408
PAW double counting = 18947.58902814 -18803.29150672
entropy T*S EENTRO = 0.03340127
eigenvalues EBANDS = -2243.38358066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96952197 eV
energy without entropy = -383.00292324 energy(sigma->0) = -382.98065573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4887418E-01 (-0.3823261E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1313831 magnetization
Broyden mixing:
rms(total) = 0.97885E-01 rms(broyden)= 0.97721E-01
rms(prec ) = 0.11457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.3105 1.1501 0.9394 0.7943 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20869.76099024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97364158
PAW double counting = 19024.76011124 -18880.43345302
entropy T*S EENTRO = 0.03836638
eigenvalues EBANDS = -2223.84844903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92064779 eV
energy without entropy = -382.95901417 energy(sigma->0) = -382.93343659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3695803E-01 (-0.9143271E-02)
number of electron 184.0000067 magnetization
augmentation part 6.1290231 magnetization
Broyden mixing:
rms(total) = 0.63779E-01 rms(broyden)= 0.63664E-01
rms(prec ) = 0.81248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.1654 1.7473 1.0813 1.0813 0.6471 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20877.60205476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13756178
PAW double counting = 19044.25262601 -18899.90149956
entropy T*S EENTRO = 0.04511167
eigenvalues EBANDS = -2216.16556019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88368977 eV
energy without entropy = -382.92880143 energy(sigma->0) = -382.89872699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2840164E-01 (-0.6547454E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1305515 magnetization
Broyden mixing:
rms(total) = 0.56164E-01 rms(broyden)= 0.56046E-01
rms(prec ) = 0.69805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.1431 2.1431 1.0685 1.0685 0.8530 0.8530 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20897.21614927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43691642
PAW double counting = 19026.11478618 -18881.69161890
entropy T*S EENTRO = 0.05190457
eigenvalues EBANDS = -2196.90125242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85528813 eV
energy without entropy = -382.90719270 energy(sigma->0) = -382.87258965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7118153E-02 (-0.3142510E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1277754 magnetization
Broyden mixing:
rms(total) = 0.62847E-01 rms(broyden)= 0.62704E-01
rms(prec ) = 0.74468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
2.4878 2.4878 1.0754 1.0754 0.8328 0.8328 0.4882 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20909.41839452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65008809
PAW double counting = 19021.14206690 -18876.69936471
entropy T*S EENTRO = 0.05458393
eigenvalues EBANDS = -2184.92727498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84816997 eV
energy without entropy = -382.90275391 energy(sigma->0) = -382.86636462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1216480E-01 (-0.4716858E-02)
number of electron 184.0000067 magnetization
augmentation part 6.1256595 magnetization
Broyden mixing:
rms(total) = 0.44706E-01 rms(broyden)= 0.44514E-01
rms(prec ) = 0.52766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.5747 2.5747 1.0906 1.0906 0.8601 0.7327 0.7327 0.4922 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20923.73225412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86964707
PAW double counting = 19013.91450495 -18869.43991757
entropy T*S EENTRO = 0.05007014
eigenvalues EBANDS = -2170.84818094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83600518 eV
energy without entropy = -382.88607532 energy(sigma->0) = -382.85269522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5219839E-03 (-0.2230611E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1247376 magnetization
Broyden mixing:
rms(total) = 0.21050E-01 rms(broyden)= 0.20890E-01
rms(prec ) = 0.29265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
3.0386 2.6207 1.1996 1.1996 0.9479 0.9479 0.7370 0.7370 0.4591 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20929.60840750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93655096
PAW double counting = 19004.87084676 -18860.38906773
entropy T*S EENTRO = 0.05093548
eigenvalues EBANDS = -2165.04751043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83652716 eV
energy without entropy = -382.88746264 energy(sigma->0) = -382.85350565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7687955E-02 (-0.7020869E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1233025 magnetization
Broyden mixing:
rms(total) = 0.18152E-01 rms(broyden)= 0.18129E-01
rms(prec ) = 0.23187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
3.4185 2.5006 1.1903 1.1903 1.0961 0.9459 0.9459 0.6483 0.6483 0.4660
0.4660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20942.03715735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06494230
PAW double counting = 18980.81407997 -18836.31876630
entropy T*S EENTRO = 0.04981050
eigenvalues EBANDS = -2152.76724953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84421512 eV
energy without entropy = -382.89402562 energy(sigma->0) = -382.86081862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4645628E-02 (-0.2570041E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1231046 magnetization
Broyden mixing:
rms(total) = 0.12277E-01 rms(broyden)= 0.12251E-01
rms(prec ) = 0.16326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
3.5677 2.5276 1.3740 1.3740 0.9756 0.9756 0.9406 0.6677 0.6677 0.4688
0.4688 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20947.07497827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11520959
PAW double counting = 18976.89745544 -18832.39982702
entropy T*S EENTRO = 0.04984195
eigenvalues EBANDS = -2147.78668773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84886074 eV
energy without entropy = -382.89870269 energy(sigma->0) = -382.86547473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9340358E-02 (-0.1109281E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1225559 magnetization
Broyden mixing:
rms(total) = 0.96634E-02 rms(broyden)= 0.96329E-02
rms(prec ) = 0.12646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
4.9043 2.3956 2.3956 1.2092 1.2092 1.0832 1.0832 0.6580 0.6580 0.6933
0.4654 0.4654 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20952.06170917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13454210
PAW double counting = 18967.44095096 -18822.94250926
entropy T*S EENTRO = 0.05043252
eigenvalues EBANDS = -2142.83003356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85820110 eV
energy without entropy = -382.90863362 energy(sigma->0) = -382.87501194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1067653E-01 (-0.2237503E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1224885 magnetization
Broyden mixing:
rms(total) = 0.10638E-01 rms(broyden)= 0.10597E-01
rms(prec ) = 0.12011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.4620 2.6316 2.4613 1.2052 1.0881 1.0881 1.0185 1.0185 0.6387 0.6387
0.4708 0.4708 0.5919 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20959.37872713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17369418
PAW double counting = 18961.52852911 -18817.02665180
entropy T*S EENTRO = 0.04998608
eigenvalues EBANDS = -2135.56583338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86887763 eV
energy without entropy = -382.91886371 energy(sigma->0) = -382.88553966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4308919E-02 (-0.9407007E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1227177 magnetization
Broyden mixing:
rms(total) = 0.73870E-02 rms(broyden)= 0.73447E-02
rms(prec ) = 0.83247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
5.7798 2.6423 2.5129 1.2134 1.2134 1.1097 1.0898 1.0898 0.6638 0.6638
0.6705 0.6705 0.4706 0.4706 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20960.76643645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17336494
PAW double counting = 18960.56951302 -18816.06791232
entropy T*S EENTRO = 0.05015894
eigenvalues EBANDS = -2134.18199999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87318655 eV
energy without entropy = -382.92334549 energy(sigma->0) = -382.88990620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5060209E-02 (-0.3386274E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1224593 magnetization
Broyden mixing:
rms(total) = 0.81515E-02 rms(broyden)= 0.81433E-02
rms(prec ) = 0.90231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
6.1788 3.0234 2.4101 1.7062 1.2739 1.2739 1.0840 1.0840 0.7887 0.7887
0.6794 0.6068 0.6068 0.4693 0.4693 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20961.74979390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17306620
PAW double counting = 18964.96923775 -18820.46788474
entropy T*S EENTRO = 0.05032230
eigenvalues EBANDS = -2133.20331967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87824676 eV
energy without entropy = -382.92856906 energy(sigma->0) = -382.89502086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5752191E-02 (-0.3830819E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1223570 magnetization
Broyden mixing:
rms(total) = 0.34596E-02 rms(broyden)= 0.34472E-02
rms(prec ) = 0.39332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
6.9140 3.3455 2.3103 2.3103 1.1939 1.1939 1.0668 1.0668 0.7898 0.7898
0.8543 0.6291 0.6291 0.6943 0.4696 0.4696 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20962.60705460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16469340
PAW double counting = 18970.17021468 -18825.66832160
entropy T*S EENTRO = 0.05014090
eigenvalues EBANDS = -2132.34379703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88399895 eV
energy without entropy = -382.93413985 energy(sigma->0) = -382.90071258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2259443E-02 (-0.1125196E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1223728 magnetization
Broyden mixing:
rms(total) = 0.16197E-02 rms(broyden)= 0.16091E-02
rms(prec ) = 0.19240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.2003 3.5648 2.2548 2.2548 1.3421 1.3421 1.1782 1.1782 0.8222 0.8222
0.8955 0.8111 0.8111 0.6266 0.6266 0.4696 0.4696 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.01650589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16097075
PAW double counting = 18970.83111522 -18826.32845485
entropy T*S EENTRO = 0.05005125
eigenvalues EBANDS = -2131.93356018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88625839 eV
energy without entropy = -382.93630965 energy(sigma->0) = -382.90294214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1609886E-02 (-0.6331062E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1224902 magnetization
Broyden mixing:
rms(total) = 0.14540E-02 rms(broyden)= 0.14466E-02
rms(prec ) = 0.16898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
7.7443 4.0939 2.4389 2.4389 1.2902 1.2902 1.2712 1.1143 1.1143 0.8613
0.8613 0.8531 0.8531 0.6263 0.6263 0.6937 0.4696 0.4696 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.12152411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15669564
PAW double counting = 18970.46716502 -18825.96425513
entropy T*S EENTRO = 0.05000247
eigenvalues EBANDS = -2131.82607747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88786828 eV
energy without entropy = -382.93787075 energy(sigma->0) = -382.90453577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1049719E-02 (-0.3632108E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1224559 magnetization
Broyden mixing:
rms(total) = 0.74513E-03 rms(broyden)= 0.74445E-03
rms(prec ) = 0.87909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
7.9111 4.2324 2.4885 2.4885 1.6450 1.6450 1.0611 1.0611 1.1008 1.1008
0.9496 0.8156 0.8156 0.7623 0.7623 0.6248 0.6248 0.4696 0.4696 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.24319061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15577006
PAW double counting = 18971.25350850 -18826.75073905
entropy T*S EENTRO = 0.05003615
eigenvalues EBANDS = -2131.70442835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88891800 eV
energy without entropy = -382.93895415 energy(sigma->0) = -382.90559671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4513267E-03 (-0.1570567E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1223806 magnetization
Broyden mixing:
rms(total) = 0.19134E-02 rms(broyden)= 0.19112E-02
rms(prec ) = 0.20908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
8.2586 4.8936 2.6232 2.6232 1.7509 1.7509 1.1161 1.1161 1.1403 1.1403
0.8432 0.8432 0.8503 0.8503 0.8460 0.6265 0.6265 0.7032 0.4696 0.4696
0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.28149277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15560828
PAW double counting = 18971.01065873 -18826.50804122
entropy T*S EENTRO = 0.05004170
eigenvalues EBANDS = -2131.66626935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88936933 eV
energy without entropy = -382.93941103 energy(sigma->0) = -382.90604989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3637957E-03 (-0.2271099E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1223472 magnetization
Broyden mixing:
rms(total) = 0.30954E-03 rms(broyden)= 0.29468E-03
rms(prec ) = 0.35627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
8.3034 5.1419 2.7659 2.6172 2.0298 1.1836 1.1836 1.2250 1.2250 1.2188
1.2188 0.8249 0.8249 0.8891 0.7965 0.7965 0.6264 0.6264 0.4696 0.4696
0.6477 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.30719836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15519585
PAW double counting = 18970.93691041 -18826.43443112
entropy T*S EENTRO = 0.05004958
eigenvalues EBANDS = -2131.64038478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88973312 eV
energy without entropy = -382.93978270 energy(sigma->0) = -382.90641631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1056117E-03 (-0.6441031E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1223439 magnetization
Broyden mixing:
rms(total) = 0.66193E-03 rms(broyden)= 0.65884E-03
rms(prec ) = 0.71783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
8.3156 5.2593 2.8027 2.8027 1.7975 1.7975 1.4479 1.1781 1.1781 1.1923
1.1923 0.8161 0.8161 0.6267 0.6267 0.4696 0.4696 0.8258 0.8258 0.8790
0.7039 0.7039 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.31549679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15503093
PAW double counting = 18970.63725094 -18826.13473846
entropy T*S EENTRO = 0.05005050
eigenvalues EBANDS = -2131.63206115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88983873 eV
energy without entropy = -382.93988924 energy(sigma->0) = -382.90652223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9936753E-04 (-0.2713208E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1223773 magnetization
Broyden mixing:
rms(total) = 0.52745E-03 rms(broyden)= 0.52730E-03
rms(prec ) = 0.57506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
8.4850 5.7901 3.2042 2.6197 2.0847 2.0847 1.2465 1.2465 1.1163 1.1163
1.1383 0.9994 0.9994 0.8359 0.8359 0.6264 0.6264 0.4696 0.4696 0.8036
0.8036 0.7062 0.7062 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.32828796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15476042
PAW double counting = 18970.21436190 -18825.71175611
entropy T*S EENTRO = 0.05003977
eigenvalues EBANDS = -2131.61918142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88993810 eV
energy without entropy = -382.93997787 energy(sigma->0) = -382.90661802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3859786E-04 (-0.1612466E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1223774 magnetization
Broyden mixing:
rms(total) = 0.16244E-03 rms(broyden)= 0.16048E-03
rms(prec ) = 0.18090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
8.5460 5.9923 3.5173 2.5164 2.1839 1.8985 1.5094 1.1997 1.1997 1.3140
1.0592 1.0592 0.9677 0.9677 0.8248 0.8248 0.8514 0.8514 0.6265 0.6265
0.4696 0.4696 0.7520 0.6743 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.33780388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15482188
PAW double counting = 18970.22260650 -18825.72002795
entropy T*S EENTRO = 0.05004325
eigenvalues EBANDS = -2131.60974180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88997670 eV
energy without entropy = -382.94001995 energy(sigma->0) = -382.90665778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2862177E-04 (-0.1014779E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1223649 magnetization
Broyden mixing:
rms(total) = 0.11526E-03 rms(broyden)= 0.11474E-03
rms(prec ) = 0.13277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
8.6817 6.3219 3.8290 2.5100 2.4123 1.9558 1.5080 1.2029 1.2029 1.2157
1.2157 1.0884 1.0884 0.9914 0.9914 0.8305 0.8305 0.6265 0.6265 0.4696
0.4696 0.7803 0.7803 0.7450 0.6797 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.35030272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15507506
PAW double counting = 18970.30411731 -18825.80156941
entropy T*S EENTRO = 0.05004204
eigenvalues EBANDS = -2131.59749290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89000532 eV
energy without entropy = -382.94004736 energy(sigma->0) = -382.90668600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1615870E-04 (-0.6131161E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1223647 magnetization
Broyden mixing:
rms(total) = 0.85689E-04 rms(broyden)= 0.85368E-04
rms(prec ) = 0.95593E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.7789 6.5131 4.1061 2.6549 2.6549 1.7458 1.7458 1.4265 1.4265 1.1709
1.1709 1.0714 1.0714 0.8246 0.8246 0.8874 0.8874 0.6265 0.6265 0.4696
0.4696 0.9051 0.9051 0.4298 0.7564 0.7564 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.35635402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15509611
PAW double counting = 18970.33723856 -18825.83468842
entropy T*S EENTRO = 0.05004813
eigenvalues EBANDS = -2131.59148715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89002148 eV
energy without entropy = -382.94006961 energy(sigma->0) = -382.90670419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9242758E-05 (-0.3025647E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1223647 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14605.10841970
-Hartree energ DENC = -20963.36094581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15516350
PAW double counting = 18970.40075662 -18825.89821263
entropy T*S EENTRO = 0.05004862
eigenvalues EBANDS = -2131.58696631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89003072 eV
energy without entropy = -382.94007934 energy(sigma->0) = -382.90671359
--------------------------------------------------------------------------------------------------------
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 -57.5127 2 -57.3600 3 -57.9309 4 -57.6421 5 -57.5464
6 -58.0605 7 -92.9839 8 -93.4458 9 -92.9209 10 -92.7542
11 -92.8088 12 -93.1381 13 -93.6278 14 -93.2060 15 -92.8258
16 -92.9505 17 -79.3001 18 -79.6006 19 -80.3853 20 -80.1862
21 -79.5649 22 -79.8919 23 -80.5190 24 -80.3028 25 -71.9668
26 -72.3350 27 -72.0517 28 -72.0489 29 -72.2931 30 -72.3534
31 -41.6586 32 -41.5568 33 -43.3857 34 -41.1704 35 -41.1230
36 -41.2275 37 -41.7309 38 -41.7627 39 -41.6933 40 -44.6721
41 -44.6311 42 -39.5864 43 -39.7526 44 -39.6680 45 -39.8544
46 -39.6860 47 -39.8622 48 -43.0314 49 -43.0010 50 -42.0019
51 -42.6395 52 -41.8616 53 -41.7814 54 -43.5201 55 -41.4634
56 -41.3218 57 -41.3527 58 -41.8350 59 -41.8558 60 -41.7924
61 -44.8500 62 -44.8166 63 -39.8868 64 -39.8887 65 -39.8547
66 -39.7387 67 -39.9327 68 -39.8907 69 -43.0714 70 -43.1661
71 -43.0778 72 -43.0066
E-fermi : -5.2776 XC(G=0): -1.0295 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0880 2.00000
2 -24.9517 2.00000
3 -24.5558 2.00000
4 -24.3924 2.00000
5 -24.2064 2.00000
6 -23.9779 2.00000
7 -23.6790 2.00000
8 -23.4551 2.00000
9 -20.5883 2.00000
10 -20.5469 2.00000
11 -20.4159 2.00000
12 -20.2150 2.00000
13 -19.6698 2.00000
14 -19.4224 2.00000
15 -17.3866 2.00000
16 -17.1858 2.00000
17 -16.8960 2.00000
18 -16.6564 2.00000
19 -16.4265 2.00000
20 -16.2295 2.00000
21 -13.7609 2.00000
22 -13.5464 2.00000
23 -13.4378 2.00000
24 -13.1704 2.00000
25 -12.8371 2.00000
26 -12.7889 2.00000
27 -12.5747 2.00000
28 -12.4640 2.00000
29 -12.2965 2.00000
30 -12.0363 2.00000
31 -11.7392 2.00000
32 -11.5301 2.00000
33 -11.5057 2.00000
34 -11.4387 2.00000
35 -11.3960 2.00000
36 -10.6641 2.00000
37 -10.6084 2.00000
38 -10.4554 2.00000
39 -10.3409 2.00000
40 -10.1424 2.00000
41 -10.0585 2.00000
42 -9.8931 2.00000
43 -9.8906 2.00000
44 -9.7639 2.00000
45 -9.7488 2.00000
46 -9.6418 2.00000
47 -9.5607 2.00000
48 -9.5317 2.00000
49 -9.5064 2.00000
50 -9.3509 2.00000
51 -9.2592 2.00000
52 -9.1767 2.00000
53 -9.0779 2.00000
54 -9.0471 2.00000
55 -8.9895 2.00000
56 -8.8659 2.00000
57 -8.8639 2.00000
58 -8.7091 2.00000
59 -8.6209 2.00000
60 -8.5810 2.00000
61 -8.4905 2.00000
62 -8.3668 2.00000
63 -8.2392 2.00000
64 -8.1916 2.00000
65 -8.1239 2.00000
66 -8.0198 2.00000
67 -7.9122 2.00000
68 -7.8591 2.00000
69 -7.8413 2.00000
70 -7.7354 2.00000
71 -7.5375 2.00000
72 -7.5002 2.00000
73 -7.4536 2.00000
74 -7.3135 2.00000
75 -7.2461 2.00000
76 -7.1345 2.00000
77 -7.0934 2.00000
78 -6.9498 2.00000
79 -6.8950 2.00000
80 -6.8233 2.00000
81 -6.7936 2.00000
82 -6.6576 2.00000
83 -6.6350 2.00000
84 -6.4771 2.00000
85 -6.1617 2.00000
86 -6.0425 2.00000
87 -5.8707 2.00023
88 -5.7914 2.00169
89 -5.4987 2.06577
90 -5.4570 2.02173
91 -5.4455 1.99886
92 -5.4154 1.91172
93 -0.8378 -0.00000
94 -0.7369 -0.00000
95 -0.4271 -0.00000
96 -0.3343 -0.00000
97 -0.2223 -0.00000
98 -0.1123 -0.00000
99 -0.0560 -0.00000
100 -0.0188 -0.00000
101 0.1588 0.00000
102 0.2151 0.00000
103 0.2329 0.00000
104 0.3318 0.00000
105 0.3841 0.00000
106 0.3932 0.00000
107 0.4869 0.00000
108 0.5087 0.00000
109 0.5278 0.00000
110 0.6031 0.00000
111 0.6118 0.00000
112 0.6624 0.00000
113 0.6915 0.00000
114 0.7054 0.00000
115 0.7604 0.00000
116 0.7805 0.00000
117 0.7991 0.00000
118 0.8234 0.00000
119 0.8400 0.00000
120 0.8721 0.00000
121 0.9013 0.00000
122 0.9169 0.00000
123 0.9640 0.00000
124 1.0310 0.00000
125 1.0675 0.00000
126 1.0755 0.00000
127 1.1025 0.00000
128 1.1075 0.00000
129 1.1502 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.638 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.283 -3.091 0.094 0.197 -0.034 0.014 0.031 -0.006
-3.091 1.339 -0.071 -0.156 0.033 -0.008 -0.017 0.003
0.094 -0.071 1.593 -0.001 -0.006 0.138 -0.003 0.006
0.197 -0.156 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.034 0.033 -0.006 0.003 1.609 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.002 0.125 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 4830.44658 4190.88056 5583.76875 619.14740 -474.06008 1252.25126
Hartree 6817.01974 6309.55837 7836.77754 551.73322 -408.70212 1231.12137
E(xc) -723.67533 -724.05076 -723.93775 0.17288 -0.33827 -0.12689
Local -13634.40567-12491.24842-15393.01969 -1169.59985 863.53712 -2487.34714
n-local -64.41404 -60.64527 -62.00003 -1.39264 1.04434 -2.95181
augment 10.70165 10.13871 9.88265 -0.23419 1.31668 0.06076
Kinetic 2744.41527 2741.69221 2723.02988 1.33226 18.13298 8.03418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1490661 -10.9118440 -12.7359033 1.1590818 0.9306494 1.0417356
in kB -1.2726746 -1.9425232 -2.2672417 0.2063394 0.1656739 0.1854495
external PRESSURE = -1.8274799 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
-----------------------------------------------------------------------------------------------
0.100E+03 -.325E+02 -.106E+03 -.990E+02 0.312E+02 0.103E+03 -.107E+01 0.124E+01 0.329E+01 0.148E-03 -.460E-04 0.670E-04
0.592E+02 0.184E+03 0.265E+02 -.589E+02 -.180E+03 -.262E+02 -.358E+00 -.317E+01 -.295E+00 0.162E-03 0.668E-04 0.611E-04
0.155E+03 0.113E+03 0.254E+02 -.153E+03 -.111E+03 -.252E+02 -.174E+01 -.253E+01 -.261E+00 0.106E-03 0.346E-04 0.263E-04
-.145E+03 -.319E+02 -.989E+02 0.143E+03 0.325E+02 0.963E+02 0.232E+01 -.451E+00 0.265E+01 -.910E-04 0.137E-04 -.360E-04
0.770E+02 -.671E+02 -.118E+03 -.740E+02 0.682E+02 0.117E+03 -.383E+01 -.155E+01 -.423E+00 -.163E-03 0.517E-04 -.234E-04
0.526E+02 -.150E+03 -.621E+02 -.505E+02 0.149E+03 0.610E+02 -.208E+01 0.164E+01 0.116E+01 -.635E-04 -.142E-03 0.718E-04
0.858E+02 0.547E+02 -.165E+01 -.880E+02 -.564E+02 0.215E+00 0.234E+01 0.176E+01 0.137E+01 0.228E-03 0.229E-08 0.175E-03
0.117E+03 0.243E+02 -.187E+02 -.117E+03 -.270E+02 0.206E+02 0.141E+00 0.269E+01 -.179E+01 0.754E-04 -.526E-04 0.664E-04
-.141E+02 -.161E+03 0.197E+02 0.155E+02 0.163E+03 -.218E+02 -.161E+01 -.221E+01 0.182E+01 0.263E-03 -.225E-03 0.103E-03
-.634E+02 0.104E+03 0.775E+02 0.645E+02 -.104E+03 -.778E+02 -.667E+00 0.957E-01 0.701E+00 -.346E-03 0.315E-03 0.876E-04
0.160E+02 0.163E+03 -.826E+02 -.163E+02 -.165E+03 0.833E+02 0.214E+00 0.207E+01 -.884E+00 -.258E-04 0.365E-03 -.104E-03
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-.404E+02 -.926E+02 -.526E+02 0.390E+02 0.921E+02 0.553E+02 0.149E+01 0.559E+00 -.265E+01 -.163E-04 -.635E-04 -.167E-04
-.207E+03 0.105E+03 0.518E+02 0.210E+03 -.107E+03 -.534E+02 -.234E+01 0.189E+01 0.130E+01 0.319E-03 0.435E-03 -.501E-05
0.491E+02 0.102E+03 0.877E+02 -.511E+02 -.102E+03 -.896E+02 0.169E+01 0.384E+00 0.143E+01 -.667E-03 0.374E-03 -.669E-04
0.741E+02 0.112E+03 -.102E+03 -.754E+02 -.112E+03 0.104E+03 0.182E+01 0.248E+00 -.155E+01 -.131E-03 0.134E-03 0.578E-03
-.802E+02 -.556E+02 0.265E+03 0.116E+03 0.503E+02 -.276E+03 -.353E+02 0.537E+01 0.109E+02 0.183E-03 -.841E-04 0.186E-03
0.837E+02 -.598E+02 -.106E+03 -.906E+02 0.574E+02 0.123E+03 0.670E+01 0.241E+01 -.174E+02 0.422E-03 -.947E-04 0.182E-03
0.667E+02 -.115E+03 0.244E+03 -.327E+02 0.107E+03 -.242E+03 -.341E+02 0.804E+01 -.141E+01 0.165E-03 -.140E-03 0.318E-04
0.238E+03 -.227E+03 -.556E+02 -.222E+03 0.260E+03 0.480E+02 -.159E+02 -.330E+02 0.765E+01 0.149E-03 -.995E-04 0.133E-03
-.560E+01 0.129E+02 0.283E+03 -.155E+02 -.394E+02 -.298E+03 0.213E+02 0.267E+02 0.153E+02 -.104E-03 0.125E-03 -.698E-04
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-.309E+03 -.177E+03 -.226E+02 0.336E+03 0.163E+03 -.151E+01 -.265E+02 0.135E+02 0.239E+02 -.371E-04 -.239E-03 -.711E-04
-.349E+01 0.598E+02 -.204E+02 0.314E+01 -.608E+02 0.222E+02 0.197E+00 0.865E+00 -.181E+01 0.886E-04 0.210E-03 0.256E-04
0.972E+02 0.427E+02 -.206E+03 -.961E+02 -.583E+02 0.210E+03 -.890E+00 0.156E+02 -.376E+01 0.850E-04 0.206E-04 -.211E-03
-.379E+01 -.144E+03 0.104E+03 -.132E+02 0.149E+03 -.120E+03 0.198E+02 -.568E+01 0.156E+02 -.619E-03 0.216E-04 -.213E-03
-.434E+02 0.128E+03 0.188E+01 0.427E+02 -.128E+03 -.149E+01 0.756E+00 0.743E+00 -.987E-01 -.211E-03 0.393E-03 0.215E-03
-.718E+02 0.815E+02 -.208E+03 0.590E+02 -.865E+02 0.211E+03 0.119E+02 0.509E+01 -.394E+01 -.906E-04 0.113E-03 0.165E-03
-.720E+02 0.184E+03 0.103E+03 0.575E+02 -.186E+03 -.109E+03 0.146E+02 0.155E+01 0.675E+01 0.170E-03 0.129E-03 0.116E-03
0.444E+02 0.277E+02 -.721E+02 -.460E+02 -.304E+02 0.763E+02 0.162E+01 0.271E+01 -.421E+01 0.281E-04 0.119E-05 0.238E-04
0.921E+01 -.742E+02 -.423E+02 -.806E+01 0.791E+02 0.440E+02 -.118E+01 -.485E+01 -.175E+01 0.328E-04 -.196E-04 0.236E-04
0.449E+02 -.500E+02 0.774E+02 -.510E+02 0.538E+02 -.813E+02 0.602E+01 -.372E+01 0.393E+01 0.224E-05 0.731E-06 -.655E-05
0.271E+02 0.638E+02 -.494E+02 -.279E+02 -.662E+02 0.543E+02 0.734E+00 0.236E+01 -.481E+01 0.419E-04 0.148E-04 0.161E-04
-.355E+02 0.607E+02 0.335E+02 0.402E+02 -.626E+02 -.355E+02 -.465E+01 0.194E+01 0.195E+01 0.380E-04 0.125E-04 0.192E-04
0.500E+02 0.582E+02 0.413E+02 -.539E+02 -.599E+02 -.446E+02 0.387E+01 0.167E+01 0.329E+01 0.303E-04 0.279E-05 0.911E-06
0.722E+02 0.139E+02 0.470E+02 -.760E+02 -.133E+02 -.506E+02 0.387E+01 -.616E+00 0.366E+01 0.293E-04 0.307E-05 0.609E-05
0.572E+02 0.402E+02 -.476E+02 -.594E+02 -.420E+02 0.520E+02 0.228E+01 0.173E+01 -.450E+01 0.235E-04 0.149E-04 0.948E-05
0.367E+01 0.680E+02 0.277E+02 -.466E+00 -.720E+02 -.294E+02 -.322E+01 0.397E+01 0.174E+01 0.197E-04 0.177E-04 0.346E-05
0.654E+02 -.598E+02 0.925E+02 -.699E+02 0.637E+02 -.980E+02 0.459E+01 -.392E+01 0.555E+01 0.872E-05 -.711E-05 -.255E-04
0.114E+03 0.519E+00 -.446E+02 -.121E+03 -.239E+01 0.479E+02 0.735E+01 0.186E+01 -.330E+01 0.172E-04 -.101E-04 0.290E-04
-.833E+01 -.350E+02 0.501E+02 0.933E+01 0.359E+02 -.531E+02 -.113E+01 -.908E+00 0.291E+01 0.519E-04 -.370E-04 0.777E-04
0.947E+01 -.631E+02 -.288E+02 -.950E+01 0.656E+02 0.308E+02 0.437E-01 -.247E+01 -.190E+01 0.424E-04 -.781E-04 -.146E-04
-.137E+02 0.357E+02 -.993E+01 0.153E+02 -.372E+02 0.114E+02 -.162E+01 0.175E+01 -.170E+01 -.127E-03 0.778E-04 -.329E-04
-.766E+01 0.268E+02 0.556E+02 0.780E+01 -.280E+02 -.588E+02 -.350E+00 0.895E+00 0.302E+01 -.535E-04 0.674E-04 0.714E-04
0.266E+02 0.603E+02 -.212E+01 -.286E+02 -.624E+02 0.935E+00 0.192E+01 0.204E+01 0.129E+01 0.340E-04 0.728E-04 0.410E-05
-.166E+02 0.434E+02 -.320E+02 0.191E+02 -.448E+02 0.332E+02 -.250E+01 0.144E+01 -.118E+01 -.583E-04 0.767E-04 -.534E-04
0.864E+02 -.198E+02 -.258E+02 -.933E+02 0.221E+02 0.245E+02 0.677E+01 -.233E+01 0.123E+01 0.135E-03 -.304E-04 -.653E-05
-.184E+02 -.443E+02 -.781E+02 0.217E+02 0.486E+02 0.827E+02 -.335E+01 -.430E+01 -.461E+01 -.504E-04 -.621E-04 -.117E-03
-.517E+02 -.257E+02 0.467E+02 0.547E+02 0.263E+02 -.482E+02 -.514E+01 -.729E+00 0.206E+01 -.210E-03 -.170E-04 0.344E-04
0.947E+00 -.574E+02 -.600E+02 -.713E+00 0.605E+02 0.664E+02 -.261E+00 -.295E+01 -.632E+01 -.854E-04 -.911E-04 -.161E-03
-.205E+02 -.108E+02 -.858E+02 0.198E+02 0.109E+02 0.910E+02 0.922E+00 0.262E-01 -.519E+01 -.230E-04 0.865E-05 0.466E-05
-.958E+02 0.156E+02 -.678E+01 0.101E+03 -.172E+02 0.600E+01 -.502E+01 0.177E+01 0.849E+00 -.235E-04 0.621E-05 -.124E-04
-.399E+02 -.576E+02 0.798E+02 0.430E+02 0.636E+02 -.830E+02 -.335E+01 -.623E+01 0.337E+01 -.690E-05 0.170E-04 -.263E-04
0.141E+02 -.803E+01 -.835E+02 -.142E+02 0.745E+01 0.888E+02 0.368E+00 0.694E+00 -.535E+01 -.396E-04 0.189E-04 0.702E-05
0.373E+02 0.315E+02 0.866E+00 -.399E+02 -.353E+02 -.255E+01 0.186E+01 0.428E+01 0.204E+01 -.634E-04 0.342E-04 -.131E-04
0.463E+02 -.596E+02 -.554E+01 -.490E+02 0.633E+02 0.421E+01 0.273E+01 -.414E+01 0.154E+01 -.458E-04 -.965E-05 -.587E-05
0.112E+02 -.820E+02 0.143E+02 -.114E+02 0.869E+02 -.164E+02 0.203E+00 -.491E+01 0.215E+01 -.165E-04 -.603E-04 0.237E-04
0.406E+01 -.360E+02 -.733E+02 -.383E+01 0.366E+02 0.785E+02 -.208E+00 -.567E+00 -.532E+01 -.180E-04 -.276E-04 0.207E-04
0.621E+02 -.153E+02 -.839E-03 -.668E+02 0.129E+02 -.111E+01 0.476E+01 0.230E+01 0.110E+01 -.859E-05 -.262E-04 0.133E-04
-.357E+02 -.882E+02 0.879E+02 0.377E+02 0.944E+02 -.931E+02 -.205E+01 -.624E+01 0.513E+01 -.110E-04 -.492E-04 -.193E-04
-.372E+02 -.900E+02 -.727E+02 0.375E+02 0.963E+02 0.789E+02 -.293E+00 -.604E+01 -.594E+01 -.107E-04 -.731E-04 -.225E-04
-.467E+02 0.148E+02 0.518E+02 0.474E+02 -.150E+02 -.546E+02 -.682E+00 0.128E+00 0.294E+01 0.465E-04 0.819E-04 -.370E-04
-.721E+02 0.261E+02 -.190E+02 0.746E+02 -.270E+02 0.207E+02 -.246E+01 0.807E+00 -.172E+01 0.462E-04 0.324E-04 0.197E-04
0.366E+02 0.446E+02 0.213E+00 -.392E+02 -.459E+02 0.781E+00 0.265E+01 0.131E+01 -.961E+00 -.159E-03 0.245E-04 0.243E-04
0.599E+01 0.140E+01 0.527E+02 -.652E+01 0.303E+00 -.551E+02 0.552E+00 -.176E+01 0.244E+01 -.983E-04 0.110E-03 -.550E-04
0.354E+02 -.232E+01 -.292E+02 -.378E+02 0.440E+01 0.295E+02 0.235E+01 -.203E+01 -.326E+00 -.639E-04 0.411E-04 0.251E-04
0.169E+02 0.578E+02 -.255E+02 -.180E+02 -.606E+02 0.259E+02 0.103E+01 0.285E+01 -.431E+00 -.436E-04 0.670E-05 0.414E-04
-.268E+02 -.576E+02 -.570E+02 0.279E+02 0.648E+02 0.590E+02 -.109E+01 -.700E+01 -.185E+01 -.460E-04 -.155E-03 -.246E-04
-.762E+02 0.586E+02 -.470E+02 0.825E+02 -.633E+02 0.489E+02 -.583E+01 0.439E+01 -.175E+01 -.150E-03 0.126E-03 -.229E-04
-.713E+02 0.112E+02 0.644E+02 0.766E+02 -.958E+01 -.692E+02 -.524E+01 -.160E+01 0.472E+01 0.276E-03 0.109E-03 -.227E-03
-.351E+02 0.832E+02 -.322E+02 0.370E+02 -.883E+02 0.362E+02 -.190E+01 0.529E+01 -.419E+01 0.101E-03 -.247E-03 0.228E-03
-----------------------------------------------------------------------------------------------
0.280E+02 -.509E+02 -.363E+02 0.639E-13 -.227E-12 0.213E-13 -.280E+02 0.508E+02 0.363E+02 -.552E-03 0.180E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42051 10.54576 4.85233 0.019505 -0.050135 0.003083
7.97370 7.93307 4.13551 0.000755 -0.043399 0.015765
4.07319 9.11197 3.37972 -0.005137 -0.008548 -0.010912
19.49676 12.80946 7.32301 0.278628 0.104943 0.084545
16.74943 11.67504 7.61504 -0.860241 -0.455741 -0.636304
17.89655 15.52271 7.32612 0.035490 -0.048916 -0.026961
8.03105 9.79614 4.23559 0.065340 -0.003023 -0.062993
5.02180 10.70413 3.64086 -0.008826 -0.021976 0.077562
10.76630 10.79283 5.37960 -0.223957 -0.028890 -0.206011
13.32772 9.44370 5.24424 0.480505 0.700000 0.428331
11.19761 8.43408 7.25637 -0.073817 -0.109082 -0.194843
18.32892 11.54026 6.69141 -0.137094 -0.006911 -0.388452
19.33741 14.52754 6.64431 0.061835 0.065564 0.011566
19.12331 8.44603 6.56738 0.136349 -0.045248 -0.257898
17.17755 6.41423 5.50928 -0.298066 0.098876 -0.410047
16.99550 7.33313 8.40991 0.481588 -0.141680 0.413644
8.40376 10.41849 2.74887 0.065348 0.003595 0.030278
9.22074 10.22302 5.29984 -0.189344 0.001535 0.032191
5.74397 11.24066 2.23109 -0.080218 0.088423 -0.172898
3.95899 11.90873 4.07227 -0.159495 0.104485 0.039184
18.03626 11.69669 5.05266 0.242245 0.191400 0.275574
18.84914 10.00899 6.97623 0.148540 0.000489 0.071988
19.19198 14.29439 4.99080 0.044744 0.006023 0.060523
20.75935 15.36587 6.87428 -0.027085 -0.103235 -0.234632
11.77039 9.50609 5.99298 -0.153852 -0.189158 -0.018523
10.32270 9.19243 8.53530 0.198932 0.053599 0.070299
13.69079 11.17442 5.11139 2.754584 -0.410644 -0.397029
17.75794 7.40126 6.82415 0.043905 0.201658 0.285569
18.09111 7.71263 9.70781 -0.824527 0.084969 -0.478483
18.19274 5.15424 4.91478 0.114595 -0.283560 0.286781
6.07315 9.97291 5.72877 -0.011161 0.022280 0.031840
6.66543 11.56186 5.20958 -0.030179 -0.006715 0.002463
7.66051 10.86373 2.29473 -0.050136 -0.000526 -0.003092
7.81558 7.46205 5.11523 -0.027196 0.002981 0.070853
8.92259 7.54401 3.73673 0.009802 0.025806 -0.032376
7.16962 7.59991 3.46234 -0.006589 -0.012351 -0.022912
3.27836 9.24874 2.62956 0.006658 -0.031995 0.005872
3.60249 8.76766 4.31551 0.017211 0.006720 -0.035910
4.73681 8.30809 3.02685 -0.020074 -0.002046 -0.003243
5.17744 11.69900 1.58521 0.098041 -0.079202 0.112906
3.10372 11.66049 4.45688 0.068946 -0.005810 -0.032574
11.25656 11.18698 4.03997 -0.129014 0.002550 -0.112550
10.74621 11.96114 6.29853 0.013569 0.058662 0.094228
14.17525 8.54031 6.11884 -0.059842 0.194120 -0.195165
13.47017 8.99978 3.84178 -0.209069 -0.302813 -0.240470
10.26072 7.44749 6.64349 -0.012331 -0.037689 0.096615
12.39838 7.75628 7.82241 -0.022132 0.024875 0.034967
9.38255 9.53000 8.35703 -0.149999 0.020864 -0.032557
10.80211 9.81769 9.18241 -0.014829 -0.055691 -0.027345
14.70759 11.30242 4.72196 -2.106346 -0.062516 0.550452
13.74107 11.59044 6.04667 -0.027083 0.125388 0.086267
19.30290 12.81090 8.40931 0.233962 0.091214 0.024005
20.52108 12.45857 7.14541 0.264331 0.118993 0.069313
18.46995 12.48828 4.65144 -0.231300 -0.226216 0.203671
16.69342 11.54055 8.70493 0.264440 0.116395 -0.123961
16.33522 10.74292 7.15362 -0.684157 0.466404 0.349777
16.16312 12.56215 7.28652 0.060047 -0.459997 0.205610
17.86858 16.53018 6.88050 0.029213 -0.016490 0.019859
17.95514 15.63604 8.42102 0.027752 0.003502 -0.037195
16.93155 15.04388 7.10023 0.031367 -0.035527 -0.011116
19.43218 15.03553 4.41398 0.003522 0.041581 -0.040479
20.76442 16.04767 7.55490 0.026943 0.241107 0.194147
19.45926 8.35233 5.10309 -0.019363 -0.031522 0.155016
20.30124 8.04753 7.38597 0.010555 -0.096705 0.006287
15.91621 5.78852 6.00030 0.015898 -0.016096 0.032849
16.92237 7.28001 4.31419 0.024358 -0.059116 0.090173
15.88640 8.31386 8.55457 -0.045095 0.042010 -0.076051
16.50425 5.93199 8.60405 -0.001006 0.107375 -0.044507
18.25196 8.68034 9.95447 0.077962 0.172043 0.092445
18.87799 7.13120 9.93239 0.445116 -0.290428 0.103064
18.93837 5.38397 4.26466 0.067189 0.015427 -0.069177
18.48126 4.39069 5.53393 -0.071211 0.173739 -0.182896
-----------------------------------------------------------------------------------
total drift: -0.004773 -0.021812 0.030018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8900307212 eV
energy without entropy= -382.9400793378 energy(sigma->0) = -382.90671359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.495 0.013 2.180
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.674 1.512 0.014 2.200
5 0.671 1.505 0.017 2.193
6 0.671 1.501 0.017 2.189
7 0.667 0.962 0.335 1.963
8 0.673 0.963 0.322 1.957
9 0.680 0.968 0.271 1.919
10 0.684 0.979 0.228 1.891
11 0.679 0.982 0.235 1.897
12 0.669 0.979 0.348 1.996
13 0.672 0.958 0.318 1.948
14 0.673 0.964 0.276 1.913
15 0.679 0.985 0.240 1.905
16 0.679 0.971 0.230 1.880
17 1.243 2.951 0.010 4.205
18 1.236 2.973 0.005 4.214
19 1.242 2.952 0.010 4.203
20 1.244 2.947 0.010 4.201
21 1.244 2.937 0.010 4.191
22 1.233 2.984 0.004 4.222
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.204 0.006 3.184
26 0.965 2.232 0.014 3.211
27 0.989 2.145 0.015 3.149
28 0.975 2.198 0.006 3.178
29 0.960 2.245 0.014 3.219
30 0.966 2.229 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
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 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.150
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.144 0.003 0.000 0.147
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.163
56 0.158 0.002 0.000 0.160
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
70 0.164 0.004 0.000 0.169
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.74 3.04 91.90
total amount of memory used by VASP MPI-rank0 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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): 680.349
User time (sec): 603.592
System time (sec): 76.757
Elapsed time (sec): 682.517
Maximum memory used (kb): 1305784.
Average memory used (kb): N/A
Minor page faults: 388681
Major page faults: 0
Voluntary context switches: 12965