iterations/neb0_image05_iter67_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 12:00:44
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 0.324- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.266 0.396 0.276- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.136 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.641 0.489- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.556 0.581 0.506- 57 1.09 55 1.10 56 1.10 12 1.86
6 0.597 0.776 0.488- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.65 2 1.86 1 1.88
8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.445 0.472 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.421 0.483- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.576 0.446- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.645 0.727 0.443- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.48 63 1.50 22 1.64 28 1.74
15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.74
16 0.567 0.367 0.561- 67 1.48 68 1.50 29 1.72 28 1.77
17 0.280 0.521 0.183- 33 0.98 7 1.65
18 0.306 0.512 0.354- 9 1.64 7 1.65
19 0.191 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.272- 41 0.97 8 1.67
21 0.601 0.585 0.338- 54 0.98 12 1.66
22 0.630 0.500 0.465- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.67
24 0.692 0.770 0.457- 62 0.97 13 1.66
25 0.392 0.475 0.398- 10 1.74 9 1.75 11 1.76
26 0.345 0.460 0.568- 49 1.01 48 1.02 11 1.72
27 0.460 0.556 0.344- 51 1.01 50 1.02 10 1.73
28 0.592 0.371 0.454- 15 1.74 14 1.74 16 1.77
29 0.602 0.386 0.648- 69 1.01 70 1.01 16 1.72
30 0.606 0.258 0.328- 72 1.02 71 1.02 15 1.73
31 0.203 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.11
33 0.255 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 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 0.104 0.583 0.298- 20 0.97
42 0.374 0.559 0.268- 9 1.49
43 0.359 0.598 0.420- 9 1.50
44 0.473 0.428 0.407- 10 1.50
45 0.447 0.447 0.257- 10 1.49
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.490 0.612- 26 1.01
50 0.489 0.568 0.313- 27 1.02
51 0.458 0.582 0.401- 27 1.01
52 0.646 0.642 0.561- 4 1.10
53 0.686 0.625 0.477- 4 1.10
54 0.615 0.625 0.311- 21 0.98
55 0.559 0.578 0.578- 5 1.10
56 0.538 0.537 0.483- 5 1.10
57 0.538 0.626 0.488- 5 1.09
58 0.596 0.826 0.458- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.565 0.752 0.473- 6 1.10
61 0.648 0.752 0.294- 23 0.97
62 0.692 0.804 0.504- 24 0.97
63 0.649 0.417 0.340- 14 1.50
64 0.677 0.401 0.492- 14 1.48
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.50
67 0.530 0.415 0.569- 16 1.48
68 0.550 0.297 0.573- 16 1.50
69 0.608 0.434 0.664- 29 1.01
70 0.629 0.357 0.662- 29 1.01
71 0.631 0.269 0.284- 30 1.02
72 0.616 0.220 0.368- 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)
0.214119990 0.527011400 0.323629410
0.265947790 0.396340230 0.276126930
0.135873130 0.455626280 0.225370560
0.650940950 0.640981360 0.488599750
0.556499720 0.581378490 0.505706920
0.596776980 0.775753810 0.487890240
0.267517240 0.489428590 0.282045570
0.167341240 0.535388720 0.243151630
0.358062330 0.539119440 0.358079210
0.444579080 0.472444920 0.349697090
0.373115230 0.421381540 0.483231690
0.610847450 0.576021790 0.446259050
0.645104810 0.726924430 0.442629150
0.637890200 0.422120820 0.437595070
0.572256090 0.321356820 0.367268940
0.566937550 0.366890160 0.561285740
0.280438610 0.520876150 0.183491150
0.306460880 0.511625710 0.354286720
0.191495250 0.562135940 0.148876030
0.131768420 0.595774560 0.271821960
0.601072870 0.584882270 0.337797720
0.630047180 0.500492310 0.465437780
0.640162140 0.714967610 0.332739110
0.691849180 0.770167300 0.456745040
0.391930330 0.474607920 0.397595770
0.344547400 0.459978740 0.568139840
0.460272370 0.555592450 0.343828120
0.591704570 0.370692730 0.454259300
0.602443390 0.385697930 0.648041530
0.606348130 0.258188230 0.328347970
0.202580060 0.498747260 0.382459730
0.222258170 0.577913200 0.347259700
0.255440640 0.542825960 0.153267980
0.260570790 0.373176570 0.341705590
0.297573410 0.377131510 0.249326040
0.239185530 0.379717010 0.231110650
0.109339810 0.462103870 0.175320500
0.120248110 0.438351980 0.287797440
0.158009540 0.415360120 0.201948150
0.172758020 0.584913940 0.106110550
0.103569410 0.582569740 0.297552930
0.374181650 0.559492980 0.267922200
0.358517100 0.597543070 0.420287380
0.473447760 0.428472630 0.406548450
0.446895500 0.446915950 0.256713620
0.341793130 0.371448500 0.444526870
0.413082610 0.388187060 0.521572860
0.312810210 0.476095220 0.557302850
0.360404610 0.490370410 0.611988530
0.489392150 0.567896290 0.312525070
0.457623420 0.582225200 0.400682930
0.646060380 0.642136700 0.561418270
0.685590700 0.624817220 0.477410310
0.614646600 0.624792680 0.311174740
0.559104670 0.578369040 0.578449970
0.537856530 0.537371760 0.482770170
0.537701940 0.626178210 0.487643270
0.595747880 0.826111320 0.458426450
0.598630320 0.781727330 0.560716420
0.564716780 0.751699220 0.472792850
0.647533560 0.752047340 0.293719390
0.692335540 0.803695210 0.503857080
0.648670100 0.417096400 0.340058630
0.676769330 0.400734070 0.491772650
0.530302890 0.289466930 0.399781710
0.563780630 0.364353170 0.286712950
0.529614000 0.415208380 0.568969480
0.550139520 0.296757820 0.572836420
0.608402020 0.433844300 0.663714770
0.629400810 0.356836250 0.661821090
0.631096050 0.269163890 0.283604980
0.615545430 0.219588530 0.368251570
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)
0.21411999 0.52701140 0.32362941
0.26594779 0.39634023 0.27612693
0.13587313 0.45562628 0.22537056
0.65094095 0.64098136 0.48859975
0.55649972 0.58137849 0.50570692
0.59677698 0.77575381 0.48789024
0.26751724 0.48942859 0.28204557
0.16734124 0.53538872 0.24315163
0.35806233 0.53911944 0.35807921
0.44457908 0.47244492 0.34969709
0.37311523 0.42138154 0.48323169
0.61084745 0.57602179 0.44625905
0.64510481 0.72692443 0.44262915
0.63789020 0.42212082 0.43759507
0.57225609 0.32135682 0.36726894
0.56693755 0.36689016 0.56128574
0.28043861 0.52087615 0.18349115
0.30646088 0.51162571 0.35428672
0.19149525 0.56213594 0.14887603
0.13176842 0.59577456 0.27182196
0.60107287 0.58488227 0.33779772
0.63004718 0.50049231 0.46543778
0.64016214 0.71496761 0.33273911
0.69184918 0.77016730 0.45674504
0.39193033 0.47460792 0.39759577
0.34454740 0.45997874 0.56813984
0.46027237 0.55559245 0.34382812
0.59170457 0.37069273 0.45425930
0.60244339 0.38569793 0.64804153
0.60634813 0.25818823 0.32834797
0.20258006 0.49874726 0.38245973
0.22225817 0.57791320 0.34725970
0.25544064 0.54282596 0.15326798
0.26057079 0.37317657 0.34170559
0.29757341 0.37713151 0.24932604
0.23918553 0.37971701 0.23111065
0.10933981 0.46210387 0.17532050
0.12024811 0.43835198 0.28779744
0.15800954 0.41536012 0.20194815
0.17275802 0.58491394 0.10611055
0.10356941 0.58256974 0.29755293
0.37418165 0.55949298 0.26792220
0.35851710 0.59754307 0.42028738
0.47344776 0.42847263 0.40654845
0.44689550 0.44691595 0.25671362
0.34179313 0.37144850 0.44452687
0.41308261 0.38818706 0.52157286
0.31281021 0.47609522 0.55730285
0.36040461 0.49037041 0.61198853
0.48939215 0.56789629 0.31252507
0.45762342 0.58222520 0.40068293
0.64606038 0.64213670 0.56141827
0.68559070 0.62481722 0.47741031
0.61464660 0.62479268 0.31117474
0.55910467 0.57836904 0.57844997
0.53785653 0.53737176 0.48277017
0.53770194 0.62617821 0.48764327
0.59574788 0.82611132 0.45842645
0.59863032 0.78172733 0.56071642
0.56471678 0.75169922 0.47279285
0.64753356 0.75204734 0.29371939
0.69233554 0.80369521 0.50385708
0.64867010 0.41709640 0.34005863
0.67676933 0.40073407 0.49177265
0.53030289 0.28946693 0.39978171
0.56378063 0.36435317 0.28671295
0.52961400 0.41520838 0.56896948
0.55013952 0.29675782 0.57283642
0.60840202 0.43384430 0.66371477
0.62940081 0.35683625 0.66182109
0.63109605 0.26916389 0.28360498
0.61554543 0.21958853 0.36825157
position of ions in cartesian coordinates (Angst):
6.42359970 10.54022800 4.85444115
7.97843370 7.92680460 4.14190395
4.07619390 9.11252560 3.38055840
19.52822850 12.81962720 7.32899625
16.69499160 11.62756980 7.58560380
17.90330940 15.51507620 7.31835360
8.02551720 9.78857180 4.23068355
5.02023720 10.70777440 3.64727445
10.74186990 10.78238880 5.37118815
13.33737240 9.44889840 5.24545635
11.19345690 8.42763080 7.24847535
18.32542350 11.52043580 6.69388575
19.35314430 14.53848860 6.63943725
19.13670600 8.44241640 6.56392605
17.16768270 6.42713640 5.50903410
17.00812650 7.33780320 8.41928610
8.41315830 10.41752300 2.75236725
9.19382640 10.23251420 5.31430080
5.74485750 11.24271880 2.23314045
3.95305260 11.91549120 4.07732940
18.03218610 11.69764540 5.06696580
18.90141540 10.00984620 6.98156670
19.20486420 14.29935220 4.99108665
20.75547540 15.40334600 6.85117560
11.75790990 9.49215840 5.96393655
10.33642200 9.19957480 8.52209760
13.80817110 11.11184900 5.15742180
17.75113710 7.41385460 6.81388950
18.07330170 7.71395860 9.72062295
18.19044390 5.16376460 4.92521955
6.07740180 9.97494520 5.73689595
6.66774510 11.55826400 5.20889550
7.66321920 10.85651920 2.29901970
7.81712370 7.46353140 5.12558385
8.92720230 7.54263020 3.73989060
7.17556590 7.59434020 3.46665975
3.28019430 9.24207740 2.62980750
3.60744330 8.76703960 4.31696160
4.74028620 8.30720240 3.02922225
5.18274060 11.69827880 1.59165825
3.10708230 11.65139480 4.46329395
11.22544950 11.18985960 4.01883300
10.75551300 11.95086140 6.30431070
14.20343280 8.56945260 6.09822675
13.40686500 8.93831900 3.85070430
10.25379390 7.42897000 6.66790305
12.39247830 7.76374120 7.82359290
9.38430630 9.52190440 8.35954275
10.81213830 9.80740820 9.17982795
14.68176450 11.35792580 4.68787605
13.72870260 11.64450400 6.01024395
19.38181140 12.84273400 8.42127405
20.56772100 12.49634440 7.16115465
18.43939800 12.49585360 4.66762110
16.77314010 11.56738080 8.67674955
16.13569590 10.74743520 7.24155255
16.13105820 12.52356420 7.31464905
17.87243640 16.52222640 6.87639675
17.95890960 15.63454660 8.41074630
16.94150340 15.03398440 7.09189275
19.42600680 15.04094680 4.40579085
20.77006620 16.07390420 7.55785620
19.46010300 8.34192800 5.10087945
20.30307990 8.01468140 7.37658975
15.90908670 5.78933860 5.99672565
16.91341890 7.28706340 4.30069425
15.88842000 8.30416760 8.53454220
16.50418560 5.93515640 8.59254630
18.25206060 8.67688600 9.95572155
18.88202430 7.13672500 9.92731635
18.93288150 5.38327780 4.25407470
18.46636290 4.39177060 5.52377355
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2382
Maximum index for augmentation-charges 1422 (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) : 0.1449429E+04 (-0.4422689E+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 = 14590.25790374
-Hartree energ DENC = -20105.42503943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03860547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03657788
eigenvalues EBANDS = -1105.32942150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.42857835 eV
energy without entropy = 1449.39200047 energy(sigma->0) = 1449.41638572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218912E+04 (-0.1141760E+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 = 14590.25790374
-Hartree energ DENC = -20105.42503943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03860547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05654018
eigenvalues EBANDS = -2324.26126899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.51669316 eV
energy without entropy = 230.46015298 energy(sigma->0) = 230.49784643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5926237E+03 (-0.5894726E+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 = 14590.25790374
-Hartree energ DENC = -20105.42503943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03860547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02971647
eigenvalues EBANDS = -2916.85819304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.10705460 eV
energy without entropy = -362.13677107 energy(sigma->0) = -362.11696009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7129336E+02 (-0.7104422E+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 = 14590.25790374
-Hartree energ DENC = -20105.42503943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03860547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03224980
eigenvalues EBANDS = -2988.15408733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40041556 eV
energy without entropy = -433.43266536 energy(sigma->0) = -433.41116549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1647165E+01 (-0.1644439E+01)
number of electron 184.0000114 magnetization
augmentation part 8.2900619 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42686E+01
rms(prec ) = 0.44311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20105.42503943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03860547
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03306803
eigenvalues EBANDS = -2989.80207007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04758007 eV
energy without entropy = -435.08064810 energy(sigma->0) = -435.05860274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4609269E+02 (-0.1488134E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3961187 magnetization
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20851E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20534.60648726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37124775
PAW double counting = 10145.63504522 -10000.15448873
entropy T*S EENTRO = 0.04240144
eigenvalues EBANDS = -2534.74221888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95489112 eV
energy without entropy = -388.99729256 energy(sigma->0) = -388.96902493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3488590E+01 (-0.1348487E+01)
number of electron 184.0000091 magnetization
augmentation part 6.1027448 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20678.26783875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61720206
PAW double counting = 15077.08748985 -14932.33753710
entropy T*S EENTRO = 0.03497771
eigenvalues EBANDS = -2395.10020385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46630075 eV
energy without entropy = -385.50127846 energy(sigma->0) = -385.47795998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1458464E+01 (-0.2462811E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1989453 magnetization
Broyden mixing:
rms(total) = 0.43443E+00 rms(broyden)= 0.43437E+00
rms(prec ) = 0.45324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2600 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20751.62478845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58436660
PAW double counting = 17305.85857774 -17161.31985872
entropy T*S EENTRO = 0.03584200
eigenvalues EBANDS = -2324.04158547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00783697 eV
energy without entropy = -384.04367897 energy(sigma->0) = -384.01978430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5601724E+00 (-0.8766969E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1710667 magnetization
Broyden mixing:
rms(total) = 0.12751E+00 rms(broyden)= 0.12737E+00
rms(prec ) = 0.14817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
2.2739 1.1543 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20834.07554287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71449917
PAW double counting = 18996.79662858 -18852.56345947
entropy T*S EENTRO = 0.03974938
eigenvalues EBANDS = -2244.85914870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44766458 eV
energy without entropy = -383.48741396 energy(sigma->0) = -383.46091437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5781635E-01 (-0.5445635E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1660281 magnetization
Broyden mixing:
rms(total) = 0.95582E-01 rms(broyden)= 0.95387E-01
rms(prec ) = 0.11194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.2946 1.1923 0.9164 0.9164 0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20853.33955680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20276370
PAW double counting = 19061.93931155 -18917.67363439
entropy T*S EENTRO = 0.05113447
eigenvalues EBANDS = -2226.06947610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38984823 eV
energy without entropy = -383.44098269 energy(sigma->0) = -383.40689305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3638604E-01 (-0.5797127E-02)
number of electron 184.0000090 magnetization
augmentation part 6.1601524 magnetization
Broyden mixing:
rms(total) = 0.66128E-01 rms(broyden)= 0.66079E-01
rms(prec ) = 0.82227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
2.1471 1.6776 1.0589 1.0589 0.6941 0.6941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20863.56618430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44648274
PAW double counting = 19093.70576490 -18949.41778012
entropy T*S EENTRO = 0.05358495
eigenvalues EBANDS = -2216.07493970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35346219 eV
energy without entropy = -383.40704714 energy(sigma->0) = -383.37132384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1819436E-01 (-0.5834088E-02)
number of electron 184.0000090 magnetization
augmentation part 6.1551162 magnetization
Broyden mixing:
rms(total) = 0.61101E-01 rms(broyden)= 0.60981E-01
rms(prec ) = 0.74654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.1542 2.1542 1.1375 1.1375 0.8729 0.5548 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20880.05691246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70659064
PAW double counting = 19069.67812599 -18925.33117786
entropy T*S EENTRO = 0.04885625
eigenvalues EBANDS = -2199.88035973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33526783 eV
energy without entropy = -383.38412408 energy(sigma->0) = -383.35155325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1589614E-01 (-0.3774820E-02)
number of electron 184.0000090 magnetization
augmentation part 6.1548726 magnetization
Broyden mixing:
rms(total) = 0.61723E-01 rms(broyden)= 0.61613E-01
rms(prec ) = 0.73585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.4613 2.4613 1.1389 1.1389 0.9420 0.6500 0.6500 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20895.19524749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95692691
PAW double counting = 19068.11080486 -18923.72385548
entropy T*S EENTRO = 0.05153355
eigenvalues EBANDS = -2185.01914338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31937169 eV
energy without entropy = -383.37090524 energy(sigma->0) = -383.33654954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5135768E-03 (-0.1445223E-01)
number of electron 184.0000090 magnetization
augmentation part 6.1578724 magnetization
Broyden mixing:
rms(total) = 0.74148E-01 rms(broyden)= 0.73874E-01
rms(prec ) = 0.83270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.6237 2.6237 1.0925 1.0925 0.8949 0.6961 0.6961 0.4386 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20908.32071271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14764760
PAW double counting = 19054.82687475 -18910.41204103
entropy T*S EENTRO = 0.05719205
eigenvalues EBANDS = -2172.11742811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31885811 eV
energy without entropy = -383.37605017 energy(sigma->0) = -383.33792213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3928410E-02 (-0.1918547E-02)
number of electron 184.0000090 magnetization
augmentation part 6.1549325 magnetization
Broyden mixing:
rms(total) = 0.47461E-01 rms(broyden)= 0.47408E-01
rms(prec ) = 0.54996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.8879 2.6097 1.0763 1.0763 0.9759 0.7885 0.6453 0.6453 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20915.31279706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24854871
PAW double counting = 19046.26323091 -18901.84049680
entropy T*S EENTRO = 0.05492839
eigenvalues EBANDS = -2165.22795320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31492970 eV
energy without entropy = -383.36985809 energy(sigma->0) = -383.33323916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5676462E-03 (-0.8160950E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1528297 magnetization
Broyden mixing:
rms(total) = 0.22942E-01 rms(broyden)= 0.22879E-01
rms(prec ) = 0.28633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
3.1731 2.5536 1.1062 1.1062 1.0265 1.0265 0.6909 0.5471 0.5471 0.4671
0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20921.16530373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31699911
PAW double counting = 19036.27723855 -18891.84746356
entropy T*S EENTRO = 0.05154907
eigenvalues EBANDS = -2159.44812612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31549735 eV
energy without entropy = -383.36704642 energy(sigma->0) = -383.33268037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8165821E-02 (-0.3059243E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1526841 magnetization
Broyden mixing:
rms(total) = 0.25315E-01 rms(broyden)= 0.25300E-01
rms(prec ) = 0.30209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
3.5953 2.4682 1.4732 1.3015 1.0824 0.9947 0.9947 0.6153 0.6153 0.4378
0.4378 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20928.17129150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37705272
PAW double counting = 19022.57113279 -18878.13632943
entropy T*S EENTRO = 0.05355851
eigenvalues EBANDS = -2152.51739560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32366317 eV
energy without entropy = -383.37722168 energy(sigma->0) = -383.34151601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1014768E-01 (-0.9242831E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1507789 magnetization
Broyden mixing:
rms(total) = 0.21643E-01 rms(broyden)= 0.21521E-01
rms(prec ) = 0.24644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
4.5876 2.5471 2.2109 1.1316 1.0146 1.0146 0.9962 0.6599 0.6599 0.7202
0.5306 0.4403 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20936.23574284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43895191
PAW double counting = 19012.77007914 -18868.33353652
entropy T*S EENTRO = 0.05136243
eigenvalues EBANDS = -2144.52453432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33381085 eV
energy without entropy = -383.38517328 energy(sigma->0) = -383.35093166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8602152E-02 (-0.4468656E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1512855 magnetization
Broyden mixing:
rms(total) = 0.81718E-02 rms(broyden)= 0.81386E-02
rms(prec ) = 0.94481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
4.9070 2.5339 2.2146 1.3047 1.0023 1.0023 0.9873 0.9873 0.6851 0.6851
0.4382 0.4382 0.5161 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20942.50791941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46565528
PAW double counting = 19000.68539180 -18856.24580644
entropy T*S EENTRO = 0.05133020
eigenvalues EBANDS = -2138.29067377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34241300 eV
energy without entropy = -383.39374320 energy(sigma->0) = -383.35952307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4764576E-02 (-0.1178336E-03)
number of electron 184.0000090 magnetization
augmentation part 6.1512403 magnetization
Broyden mixing:
rms(total) = 0.12893E-01 rms(broyden)= 0.12886E-01
rms(prec ) = 0.14467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
5.0533 2.4197 2.4197 1.1686 1.0870 1.0870 1.0291 1.0291 0.7002 0.7002
0.5844 0.5844 0.4433 0.4433 0.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20943.91007732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46801989
PAW double counting = 19002.20590098 -18857.76596117
entropy T*S EENTRO = 0.05078156
eigenvalues EBANDS = -2136.89545086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34717758 eV
energy without entropy = -383.39795914 energy(sigma->0) = -383.36410476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4415064E-02 (-0.6490522E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1511670 magnetization
Broyden mixing:
rms(total) = 0.52850E-02 rms(broyden)= 0.52611E-02
rms(prec ) = 0.61748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
6.2826 3.0663 2.4834 1.5380 1.5380 1.2487 0.9727 0.9727 0.8596 0.8596
0.6461 0.6461 0.4411 0.4411 0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20944.93343084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46995993
PAW double counting = 19008.72052839 -18864.28185923
entropy T*S EENTRO = 0.05140879
eigenvalues EBANDS = -2135.87780902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35159264 eV
energy without entropy = -383.40300143 energy(sigma->0) = -383.36872890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8557239E-02 (-0.7278287E-04)
number of electron 184.0000090 magnetization
augmentation part 6.1510429 magnetization
Broyden mixing:
rms(total) = 0.33863E-02 rms(broyden)= 0.33839E-02
rms(prec ) = 0.38318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
6.5605 3.0682 2.4559 1.6425 1.2993 1.2993 1.0068 1.0068 0.8511 0.8511
0.8282 0.6543 0.6543 0.4414 0.4414 0.5470 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20946.84433233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46062864
PAW double counting = 19016.82712096 -18872.38848010
entropy T*S EENTRO = 0.05142442
eigenvalues EBANDS = -2133.96612081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36014988 eV
energy without entropy = -383.41157430 energy(sigma->0) = -383.37729135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1294646E-02 (-0.9199938E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1512446 magnetization
Broyden mixing:
rms(total) = 0.27018E-02 rms(broyden)= 0.26954E-02
rms(prec ) = 0.31090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
6.8555 3.1496 2.3578 1.6222 1.2605 1.2605 1.2189 1.2189 0.9136 0.9136
0.6551 0.6551 0.7276 0.7276 0.4414 0.4414 0.5542 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.06709473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45946614
PAW double counting = 19016.22513757 -18871.78577449
entropy T*S EENTRO = 0.05166985
eigenvalues EBANDS = -2133.74445820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36144452 eV
energy without entropy = -383.41311438 energy(sigma->0) = -383.37866781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1551185E-02 (-0.6836528E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1511532 magnetization
Broyden mixing:
rms(total) = 0.14709E-02 rms(broyden)= 0.14665E-02
rms(prec ) = 0.17895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
7.2933 3.4503 2.1932 2.1932 1.5399 1.5399 1.1365 1.0581 1.0581 0.8206
0.8206 0.8336 0.8336 0.6514 0.6514 0.4413 0.4413 0.5410 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.23313708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45586365
PAW double counting = 19015.15736011 -18870.71748028
entropy T*S EENTRO = 0.05159409
eigenvalues EBANDS = -2133.57680555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36299571 eV
energy without entropy = -383.41458980 energy(sigma->0) = -383.38019374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1793471E-02 (-0.8756366E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1512386 magnetization
Broyden mixing:
rms(total) = 0.26321E-02 rms(broyden)= 0.26281E-02
rms(prec ) = 0.29764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
7.7457 4.1121 2.4230 2.4230 1.5184 1.5184 1.1546 0.9942 0.9942 1.0508
1.0508 0.8288 0.8288 0.7922 0.6546 0.6546 0.4413 0.4413 0.5424 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.43482967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45266316
PAW double counting = 19015.34368312 -18870.90353640
entropy T*S EENTRO = 0.05172763
eigenvalues EBANDS = -2133.37410637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36478918 eV
energy without entropy = -383.41651681 energy(sigma->0) = -383.38203172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1149732E-02 (-0.6377055E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1511828 magnetization
Broyden mixing:
rms(total) = 0.11455E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.12961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
8.1057 4.6312 2.5792 2.5792 1.5319 1.3507 1.3507 1.3909 1.0809 1.0809
0.9875 0.8494 0.8494 0.7792 0.7792 0.6550 0.6550 0.4413 0.4413 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.52170393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45016934
PAW double counting = 19015.86571948 -18871.42552626
entropy T*S EENTRO = 0.05162179
eigenvalues EBANDS = -2133.28582867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36593891 eV
energy without entropy = -383.41756071 energy(sigma->0) = -383.38314618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4367015E-03 (-0.3482364E-05)
number of electron 184.0000090 magnetization
augmentation part 6.1511162 magnetization
Broyden mixing:
rms(total) = 0.10926E-02 rms(broyden)= 0.10856E-02
rms(prec ) = 0.12030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
8.1649 4.6289 2.6304 2.6304 1.3477 1.3477 1.4493 1.2523 1.1820 1.1820
0.9025 0.9025 0.9754 0.8409 0.7750 0.7750 0.6564 0.6564 0.4413 0.4413
0.5419 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.54928820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44956417
PAW double counting = 19015.85726579 -18871.41710000
entropy T*S EENTRO = 0.05152725
eigenvalues EBANDS = -2133.25795396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36637561 eV
energy without entropy = -383.41790286 energy(sigma->0) = -383.38355136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1092585E-03 (-0.2970223E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1511120 magnetization
Broyden mixing:
rms(total) = 0.70877E-03 rms(broyden)= 0.70865E-03
rms(prec ) = 0.78755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
8.2752 4.9919 2.6239 2.6239 1.8897 1.8897 1.1968 1.1968 1.3001 1.3001
1.0415 1.0415 0.8428 0.8428 0.9047 0.8097 0.8097 0.6549 0.6549 0.4413
0.4413 0.5415 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.57011832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44978802
PAW double counting = 19015.64835839 -18871.20825750
entropy T*S EENTRO = 0.05153165
eigenvalues EBANDS = -2133.23739644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36648487 eV
energy without entropy = -383.41801652 energy(sigma->0) = -383.38366209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1713119E-03 (-0.5855010E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1510620 magnetization
Broyden mixing:
rms(total) = 0.49957E-03 rms(broyden)= 0.49939E-03
rms(prec ) = 0.56297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
8.3639 5.4952 2.7986 2.7986 1.9516 1.9516 1.3984 1.3984 1.1978 1.1978
1.0114 1.0114 0.9369 0.9369 0.8471 0.8471 0.8070 0.8070 0.6551 0.6551
0.4413 0.4413 0.5415 0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.59297449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44998114
PAW double counting = 19015.70339027 -18871.26351164
entropy T*S EENTRO = 0.05152831
eigenvalues EBANDS = -2133.21467912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36665618 eV
energy without entropy = -383.41818450 energy(sigma->0) = -383.38383229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6696364E-04 (-0.3052944E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1510746 magnetization
Broyden mixing:
rms(total) = 0.20976E-03 rms(broyden)= 0.20762E-03
rms(prec ) = 0.23209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
8.4776 5.7337 2.8865 2.6258 1.9827 1.5107 1.5107 1.2708 1.2708 1.5368
1.4260 1.0902 1.0902 0.8493 0.8493 0.8677 0.8677 0.8028 0.8028 0.6552
0.6552 0.4413 0.4413 0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.60191459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44987343
PAW double counting = 19015.53809368 -18871.09821190
entropy T*S EENTRO = 0.05154967
eigenvalues EBANDS = -2133.20572278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36672315 eV
energy without entropy = -383.41827282 energy(sigma->0) = -383.38390637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2809976E-04 (-0.1012769E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1510855 magnetization
Broyden mixing:
rms(total) = 0.16599E-03 rms(broyden)= 0.16575E-03
rms(prec ) = 0.18645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
8.5865 5.9389 3.2572 2.5500 2.1870 2.1870 1.4866 1.4866 1.2983 1.2983
1.4601 1.1314 1.0614 1.0614 0.8516 0.8516 0.8330 0.8330 0.8327 0.8327
0.6552 0.6552 0.4413 0.4413 0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.60627978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44981874
PAW double counting = 19015.49378607 -18871.05389445
entropy T*S EENTRO = 0.05155281
eigenvalues EBANDS = -2133.20134397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36675125 eV
energy without entropy = -383.41830406 energy(sigma->0) = -383.38393552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3570511E-04 (-0.1002185E-06)
number of electron 184.0000090 magnetization
augmentation part 6.1510926 magnetization
Broyden mixing:
rms(total) = 0.76432E-04 rms(broyden)= 0.76269E-04
rms(prec ) = 0.89548E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
8.7024 6.2878 3.6792 2.3618 2.3618 2.1432 1.5999 1.5999 1.3281 1.3281
1.4257 1.4257 1.0101 1.0101 0.8510 0.8510 0.9244 0.9244 0.8913 0.8176
0.8176 0.6552 0.6552 0.4413 0.4413 0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.61586689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44986851
PAW double counting = 19015.41736871 -18870.97744085
entropy T*S EENTRO = 0.05155929
eigenvalues EBANDS = -2133.19188507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36678695 eV
energy without entropy = -383.41834624 energy(sigma->0) = -383.38397338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1345118E-04 (-0.4896644E-07)
number of electron 184.0000090 magnetization
augmentation part 6.1510954 magnetization
Broyden mixing:
rms(total) = 0.44333E-04 rms(broyden)= 0.44238E-04
rms(prec ) = 0.52268E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
8.7877 6.5239 4.0341 2.4940 2.4940 2.1647 2.1647 1.3017 1.3017 1.4631
1.4631 1.3822 1.1155 0.9993 0.9993 0.8490 0.8490 0.4413 0.4413 0.6552
0.6552 1.0258 0.8149 0.8149 0.8566 0.8566 0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.61998601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44987656
PAW double counting = 19015.42846347 -18870.98853160
entropy T*S EENTRO = 0.05155812
eigenvalues EBANDS = -2133.18779028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36680040 eV
energy without entropy = -383.41835852 energy(sigma->0) = -383.38398644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8368032E-05 (-0.2969397E-07)
number of electron 184.0000090 magnetization
augmentation part 6.1510954 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14590.25790374
-Hartree energ DENC = -20947.62280069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44988163
PAW double counting = 19015.42239079 -18870.98244064
entropy T*S EENTRO = 0.05155697
eigenvalues EBANDS = -2133.18500617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36680877 eV
energy without entropy = -383.41836574 energy(sigma->0) = -383.38399443
--------------------------------------------------------------------------------------------------------
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 -57.5598 2 -57.4269 3 -57.9656 4 -57.6653 5 -57.4666
6 -58.0174 7 -93.0435 8 -93.5004 9 -93.0099 10 -92.7796
11 -92.7685 12 -93.1691 13 -93.5788 14 -93.1498 15 -92.7589
16 -92.8164 17 -79.3897 18 -79.6891 19 -80.4173 20 -80.2243
21 -79.5461 22 -79.8689 23 -80.4958 24 -80.3065 25 -71.9715
26 -72.2097 27 -72.2301 28 -71.9478 29 -72.1640 30 -72.2881
31 -41.7017 32 -41.5960 33 -43.4441 34 -41.2313 35 -41.1922
36 -41.2902 37 -41.7533 38 -41.7917 39 -41.7218 40 -44.7817
41 -44.7028 42 -39.6616 43 -39.7629 44 -39.6788 45 -39.8213
46 -39.7078 47 -39.8289 48 -42.9069 49 -42.9698 50 -42.8267
51 -43.0466 52 -41.8106 53 -41.7052 54 -43.5820 55 -41.3836
56 -41.2786 57 -41.4358 58 -41.8182 59 -41.8447 60 -41.7847
61 -44.8219 62 -44.6906 63 -39.8458 64 -39.8694 65 -39.7769
66 -39.6476 67 -39.8139 68 -39.7459 69 -43.0194 70 -42.9478
71 -42.9226 72 -43.0360
E-fermi : -5.1795 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0668 2.00000
2 -24.9998 2.00000
3 -24.5142 2.00000
4 -24.4499 2.00000
5 -24.1956 2.00000
6 -24.0761 2.00000
7 -23.6912 2.00000
8 -23.5498 2.00000
9 -20.5956 2.00000
10 -20.4973 2.00000
11 -20.3470 2.00000
12 -20.3323 2.00000
13 -19.5588 2.00000
14 -19.5251 2.00000
15 -17.3027 2.00000
16 -17.2262 2.00000
17 -16.8225 2.00000
18 -16.7058 2.00000
19 -16.3895 2.00000
20 -16.2877 2.00000
21 -13.7351 2.00000
22 -13.5842 2.00000
23 -13.4148 2.00000
24 -13.1944 2.00000
25 -12.8429 2.00000
26 -12.7408 2.00000
27 -12.5594 2.00000
28 -12.4934 2.00000
29 -12.2680 2.00000
30 -12.1301 2.00000
31 -11.7245 2.00000
32 -11.6135 2.00000
33 -11.3969 2.00000
34 -11.3578 2.00000
35 -11.3491 2.00000
36 -11.2843 2.00000
37 -10.5531 2.00000
38 -10.5231 2.00000
39 -10.2591 2.00000
40 -10.1794 2.00000
41 -10.0049 2.00000
42 -9.9293 2.00000
43 -9.8512 2.00000
44 -9.7774 2.00000
45 -9.6581 2.00000
46 -9.6238 2.00000
47 -9.5572 2.00000
48 -9.4850 2.00000
49 -9.4209 2.00000
50 -9.3378 2.00000
51 -9.2901 2.00000
52 -9.1987 2.00000
53 -9.1298 2.00000
54 -9.0828 2.00000
55 -9.0566 2.00000
56 -8.9402 2.00000
57 -8.8044 2.00000
58 -8.7163 2.00000
59 -8.6563 2.00000
60 -8.6452 2.00000
61 -8.4983 2.00000
62 -8.4101 2.00000
63 -8.2231 2.00000
64 -8.1892 2.00000
65 -8.1281 2.00000
66 -8.0661 2.00000
67 -7.9356 2.00000
68 -7.9052 2.00000
69 -7.8725 2.00000
70 -7.7817 2.00000
71 -7.5338 2.00000
72 -7.5284 2.00000
73 -7.4515 2.00000
74 -7.3647 2.00000
75 -7.1901 2.00000
76 -7.1655 2.00000
77 -7.0433 2.00000
78 -7.0276 2.00000
79 -6.8848 2.00000
80 -6.8333 2.00000
81 -6.7701 2.00000
82 -6.7089 2.00000
83 -6.6591 2.00000
84 -6.5582 2.00000
85 -6.0951 2.00000
86 -6.0265 2.00000
87 -5.9406 2.00000
88 -5.8294 2.00004
89 -5.4222 2.07088
90 -5.3859 2.05630
91 -5.3449 1.99346
92 -5.3087 1.87932
93 -0.8354 -0.00000
94 -0.7541 -0.00000
95 -0.3815 -0.00000
96 -0.3060 -0.00000
97 -0.1930 -0.00000
98 -0.1137 -0.00000
99 -0.0394 -0.00000
100 -0.0240 -0.00000
101 0.1543 0.00000
102 0.2492 0.00000
103 0.2640 0.00000
104 0.3308 0.00000
105 0.3938 0.00000
106 0.4055 0.00000
107 0.5245 0.00000
108 0.5340 0.00000
109 0.5487 0.00000
110 0.6085 0.00000
111 0.6351 0.00000
112 0.6830 0.00000
113 0.6938 0.00000
114 0.7042 0.00000
115 0.7564 0.00000
116 0.7950 0.00000
117 0.8117 0.00000
118 0.8244 0.00000
119 0.8552 0.00000
120 0.8684 0.00000
121 0.9091 0.00000
122 0.9228 0.00000
123 0.9625 0.00000
124 1.0543 0.00000
125 1.0694 0.00000
126 1.0839 0.00000
127 1.0999 0.00000
128 1.1184 0.00000
129 1.1607 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.003 0.004 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.285 -3.092 0.096 0.196 -0.031 0.014 0.031 -0.005
-3.092 1.340 -0.073 -0.155 0.033 -0.008 -0.017 0.003
0.096 -0.073 1.592 -0.000 -0.007 0.138 -0.003 0.005
0.196 -0.155 -0.000 1.588 0.002 -0.003 0.131 -0.002
-0.031 0.033 -0.007 0.002 1.611 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -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 4861.40665 4168.19439 5560.64419 628.80937 -463.67079 1271.87224
Hartree 6843.26451 6286.93438 7817.42770 548.84154 -401.44525 1241.67124
E(xc) -724.06489 -724.37093 -724.22916 0.22110 -0.32141 -0.18362
Local -13692.21885-12443.11530-15350.29920 -1173.62717 846.12294 -2518.84407
n-local -65.55300 -62.39191 -64.79070 -0.93866 1.17408 -1.33383
augment 10.86764 10.20852 10.04120 -0.28434 1.34278 -0.01747
Kinetic 2745.32375 2741.99433 2727.32975 -3.07290 17.30635 7.53322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2114441 -9.7837740 -11.1134762 -0.0510557 0.5087005 0.6977172
in kB -1.4617988 -1.7417046 -1.9784177 -0.0090889 0.0905587 0.1242074
external PRESSURE = -1.7273070 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.320E+02 -.105E+03 -.100E+03 0.307E+02 0.102E+03 -.121E+01 0.134E+01 0.323E+01 -.287E-04 -.146E-04 0.164E-04
0.589E+02 0.184E+03 0.262E+02 -.586E+02 -.181E+03 -.259E+02 -.403E+00 -.299E+01 -.365E+00 -.143E-04 -.463E-04 -.373E-04
0.155E+03 0.113E+03 0.258E+02 -.153E+03 -.110E+03 -.256E+02 -.175E+01 -.257E+01 -.216E+00 -.620E-05 0.990E-05 0.888E-05
-.142E+03 -.277E+02 -.968E+02 0.139E+03 0.278E+02 0.941E+02 0.219E+01 -.296E+00 0.275E+01 -.909E-05 -.538E-04 -.176E-04
0.713E+02 -.619E+02 -.109E+03 -.683E+02 0.618E+02 0.108E+03 -.287E+01 -.208E+00 0.117E+01 0.423E-04 -.233E-04 -.202E-05
0.538E+02 -.149E+03 -.624E+02 -.516E+02 0.147E+03 0.612E+02 -.218E+01 0.177E+01 0.121E+01 0.984E-05 -.824E-04 0.517E-04
0.854E+02 0.570E+02 0.103E+01 -.877E+02 -.586E+02 -.225E+01 0.239E+01 0.169E+01 0.130E+01 -.603E-04 -.291E-04 -.852E-05
0.118E+03 0.227E+02 -.191E+02 -.118E+03 -.256E+02 0.209E+02 0.773E-01 0.290E+01 -.184E+01 -.184E-04 -.292E-04 0.114E-04
-.185E+02 -.161E+03 0.214E+02 0.199E+02 0.163E+03 -.230E+02 -.134E+01 -.192E+01 0.147E+01 -.697E-04 0.247E-03 -.129E-03
-.557E+02 0.104E+03 0.782E+02 0.572E+02 -.104E+03 -.783E+02 -.135E+01 0.192E+00 0.380E+00 0.399E-03 0.657E-04 -.143E-03
0.153E+02 0.163E+03 -.800E+02 -.157E+02 -.165E+03 0.815E+02 0.367E+00 0.223E+01 -.166E+01 0.332E-04 -.265E-03 0.779E-04
-.542E+02 -.518E+02 -.476E+02 0.517E+02 0.547E+02 0.489E+02 0.227E+01 -.260E+01 -.139E+01 0.288E-04 -.448E-04 -.445E-04
-.408E+02 -.890E+02 -.539E+02 0.392E+02 0.886E+02 0.565E+02 0.146E+01 0.327E+00 -.256E+01 -.175E-04 -.796E-04 -.107E-04
-.206E+03 0.105E+03 0.515E+02 0.208E+03 -.108E+03 -.532E+02 -.250E+01 0.197E+01 0.139E+01 -.242E-04 -.188E-03 -.790E-04
0.500E+02 0.102E+03 0.891E+02 -.519E+02 -.102E+03 -.906E+02 0.161E+01 0.288E+00 0.997E+00 0.262E-03 -.197E-03 -.304E-04
0.714E+02 0.113E+03 -.997E+02 -.730E+02 -.113E+03 0.102E+03 0.177E+01 -.787E-01 -.218E+01 0.567E-04 -.580E-04 -.250E-03
-.811E+02 -.565E+02 0.266E+03 0.117E+03 0.517E+02 -.277E+03 -.357E+02 0.480E+01 0.110E+02 -.600E-04 -.407E-04 -.107E-04
0.847E+02 -.633E+02 -.111E+03 -.928E+02 0.615E+02 0.129E+03 0.791E+01 0.178E+01 -.183E+02 -.162E-03 0.499E-04 -.156E-03
0.662E+02 -.115E+03 0.242E+03 -.320E+02 0.107E+03 -.241E+03 -.341E+02 0.828E+01 -.160E+01 0.187E-04 -.834E-04 -.260E-05
0.237E+03 -.228E+03 -.547E+02 -.221E+03 0.261E+03 0.468E+02 -.157E+02 -.336E+02 0.787E+01 0.282E-05 -.624E-04 0.865E-04
-.683E+01 0.119E+02 0.280E+03 -.140E+02 -.387E+02 -.295E+03 0.210E+02 0.269E+02 0.149E+02 0.869E-04 -.951E-04 -.625E-04
-.224E+03 0.480E+02 -.731E+02 0.230E+03 -.465E+02 0.866E+02 -.665E+01 -.146E+01 -.134E+02 0.282E-05 -.192E-03 -.131E-03
-.843E+02 -.113E+03 0.254E+03 0.740E+02 0.795E+02 -.259E+03 0.103E+02 0.332E+02 0.511E+01 0.156E-04 -.158E-03 -.874E-04
-.307E+03 -.182E+03 -.205E+02 0.333E+03 0.170E+03 -.423E+01 -.259E+02 0.117E+02 0.249E+02 -.573E-04 -.151E-03 -.157E-05
-.316E+01 0.601E+02 -.139E+02 0.241E+01 -.619E+02 0.150E+02 0.773E+00 0.171E+01 -.111E+01 0.922E-04 -.133E-04 -.130E-03
0.963E+02 0.396E+02 -.205E+03 -.952E+02 -.545E+02 0.208E+03 -.126E+01 0.149E+02 -.316E+01 -.156E-04 0.187E-04 0.822E-04
-.384E+01 -.128E+03 0.951E+02 -.993E+01 0.128E+03 -.106E+03 0.142E+02 0.253E+00 0.107E+02 0.193E-03 0.126E-03 -.112E-03
-.421E+02 0.125E+03 0.176E+01 0.411E+02 -.125E+03 -.120E+01 0.120E+01 0.378E+00 -.616E-01 0.130E-03 -.210E-03 -.157E-03
-.702E+02 0.820E+02 -.210E+03 0.572E+02 -.877E+02 0.215E+03 0.129E+02 0.539E+01 -.537E+01 0.750E-04 -.386E-04 -.243E-03
-.733E+02 0.183E+03 0.102E+03 0.595E+02 -.183E+03 -.108E+03 0.141E+02 0.760E+00 0.586E+01 -.777E-04 0.929E-04 0.239E-04
0.445E+02 0.273E+02 -.722E+02 -.462E+02 -.300E+02 0.765E+02 0.161E+01 0.266E+01 -.424E+01 -.161E-04 0.181E-05 0.117E-04
0.945E+01 -.744E+02 -.421E+02 -.828E+01 0.792E+02 0.438E+02 -.117E+01 -.485E+01 -.174E+01 -.109E-04 -.163E-05 0.976E-05
0.453E+02 -.493E+02 0.773E+02 -.513E+02 0.529E+02 -.812E+02 0.603E+01 -.364E+01 0.389E+01 -.305E-04 0.948E-05 -.229E-04
0.273E+02 0.635E+02 -.496E+02 -.280E+02 -.658E+02 0.544E+02 0.752E+00 0.232E+01 -.482E+01 -.423E-05 -.171E-04 -.582E-05
-.356E+02 0.605E+02 0.337E+02 0.403E+02 -.624E+02 -.357E+02 -.466E+01 0.192E+01 0.198E+01 0.190E-05 -.228E-04 -.111E-04
0.500E+02 0.583E+02 0.414E+02 -.538E+02 -.600E+02 -.447E+02 0.386E+01 0.167E+01 0.330E+01 0.771E-06 -.130E-04 -.912E-05
0.721E+02 0.141E+02 0.470E+02 -.759E+02 -.136E+02 -.506E+02 0.387E+01 -.578E+00 0.366E+01 0.192E-05 -.528E-06 0.201E-05
0.571E+02 0.403E+02 -.476E+02 -.593E+02 -.420E+02 0.520E+02 0.227E+01 0.174E+01 -.450E+01 -.340E-05 0.688E-05 0.535E-05
0.367E+01 0.680E+02 0.276E+02 -.479E+00 -.719E+02 -.293E+02 -.321E+01 0.396E+01 0.173E+01 -.609E-05 0.691E-05 -.906E-06
0.657E+02 -.602E+02 0.930E+02 -.705E+02 0.643E+02 -.988E+02 0.471E+01 -.402E+01 0.569E+01 0.332E-05 -.126E-04 -.670E-05
0.114E+03 0.210E+01 -.451E+02 -.121E+03 -.417E+01 0.485E+02 0.740E+01 0.204E+01 -.337E+01 -.128E-04 -.960E-05 0.238E-04
-.939E+01 -.352E+02 0.493E+02 0.103E+02 0.361E+02 -.521E+02 -.104E+01 -.890E+00 0.285E+01 0.230E-04 0.290E-04 -.263E-04
0.848E+01 -.627E+02 -.286E+02 -.847E+01 0.651E+02 0.305E+02 -.221E-01 -.240E+01 -.190E+01 0.678E-05 0.424E-04 -.192E-05
-.139E+02 0.358E+02 -.978E+01 0.156E+02 -.376E+02 0.115E+02 -.176E+01 0.175E+01 -.171E+01 0.669E-04 -.252E-04 -.638E-05
-.613E+01 0.281E+02 0.552E+02 0.620E+01 -.292E+02 -.582E+02 -.155E+00 0.107E+01 0.293E+01 0.450E-04 -.944E-05 -.274E-04
0.268E+02 0.604E+02 -.278E+01 -.288E+02 -.626E+02 0.159E+01 0.194E+01 0.209E+01 0.121E+01 -.310E-05 -.527E-04 -.139E-04
-.168E+02 0.432E+02 -.322E+02 0.194E+02 -.446E+02 0.334E+02 -.252E+01 0.143E+01 -.122E+01 0.408E-04 -.399E-04 0.330E-05
0.865E+02 -.187E+02 -.269E+02 -.932E+02 0.208E+02 0.258E+02 0.675E+01 -.219E+01 0.111E+01 -.799E-04 0.280E-04 0.571E-05
-.186E+02 -.437E+02 -.792E+02 0.221E+02 0.480E+02 0.841E+02 -.340E+01 -.427E+01 -.479E+01 0.366E-04 0.538E-04 0.631E-04
-.521E+02 -.345E+02 0.555E+02 0.580E+02 0.363E+02 -.589E+02 -.604E+01 -.176E+01 0.333E+01 -.369E-04 -.774E-05 0.138E-04
0.960E+01 -.660E+02 -.563E+02 -.103E+02 0.702E+02 0.629E+02 0.673E+00 -.397E+01 -.619E+01 0.400E-04 -.139E-04 -.718E-04
-.224E+02 -.108E+02 -.853E+02 0.218E+02 0.110E+02 0.906E+02 0.664E+00 -.656E-01 -.523E+01 -.436E-05 -.445E-05 0.439E-05
-.954E+02 0.145E+02 -.723E+01 0.101E+03 -.161E+02 0.640E+01 -.504E+01 0.159E+01 0.761E+00 -.945E-05 -.137E-04 -.866E-05
-.374E+02 -.599E+02 0.795E+02 0.406E+02 0.663E+02 -.829E+02 -.324E+01 -.648E+01 0.345E+01 0.986E-05 -.114E-04 -.176E-04
0.789E+01 -.110E+02 -.845E+02 -.752E+01 0.107E+02 0.900E+02 -.328E+00 0.319E+00 -.541E+01 0.652E-05 0.172E-06 0.105E-04
0.404E+02 0.301E+02 -.463E+01 -.435E+02 -.345E+02 0.299E+01 0.277E+01 0.437E+01 0.169E+01 0.159E-04 -.154E-04 -.545E-05
0.455E+02 -.615E+02 -.767E+01 -.484E+02 0.662E+02 0.630E+01 0.285E+01 -.445E+01 0.135E+01 0.698E-05 0.594E-07 0.215E-05
0.117E+02 -.821E+02 0.141E+02 -.119E+02 0.870E+02 -.163E+02 0.214E+00 -.493E+01 0.214E+01 0.346E-06 -.313E-04 0.159E-04
0.435E+01 -.361E+02 -.733E+02 -.412E+01 0.367E+02 0.787E+02 -.195E+00 -.605E+00 -.534E+01 0.710E-06 -.145E-04 0.188E-04
0.621E+02 -.148E+02 0.300E-01 -.669E+02 0.124E+02 -.115E+01 0.477E+01 0.232E+01 0.110E+01 0.105E-04 -.139E-04 0.101E-04
-.337E+02 -.878E+02 0.886E+02 0.356E+02 0.940E+02 -.938E+02 -.188E+01 -.621E+01 0.518E+01 0.811E-06 -.309E-04 -.203E-04
-.376E+02 -.875E+02 -.734E+02 0.380E+02 0.931E+02 0.791E+02 -.365E+00 -.566E+01 -.585E+01 -.754E-05 -.138E-04 0.220E-04
-.464E+02 0.149E+02 0.520E+02 0.471E+02 -.150E+02 -.548E+02 -.657E+00 0.154E+00 0.296E+01 -.495E-05 -.343E-04 0.975E-05
-.718E+02 0.270E+02 -.189E+02 0.744E+02 -.279E+02 0.207E+02 -.246E+01 0.881E+00 -.172E+01 -.161E-04 -.247E-04 -.323E-04
0.365E+02 0.448E+02 0.214E+00 -.390E+02 -.461E+02 0.765E+00 0.262E+01 0.133E+01 -.954E+00 0.633E-04 -.645E-05 -.185E-04
0.582E+01 0.164E+01 0.528E+02 -.632E+01 -.428E-01 -.550E+02 0.539E+00 -.172E+01 0.243E+01 0.426E-04 -.448E-04 0.289E-04
0.355E+02 -.191E+01 -.288E+02 -.380E+02 0.403E+01 0.290E+02 0.239E+01 -.201E+01 -.256E+00 0.322E-04 -.166E-04 -.302E-04
0.170E+02 0.579E+02 -.251E+02 -.180E+02 -.606E+02 0.255E+02 0.105E+01 0.283E+01 -.380E+00 0.274E-04 0.389E-05 -.543E-04
-.280E+02 -.580E+02 -.565E+02 0.293E+02 0.655E+02 0.584E+02 -.125E+01 -.708E+01 -.181E+01 0.145E-04 0.371E-04 -.189E-04
-.765E+02 0.575E+02 -.456E+02 0.823E+02 -.617E+02 0.472E+02 -.571E+01 0.415E+01 -.156E+01 0.420E-04 -.287E-04 -.354E-04
-.700E+02 0.121E+02 0.649E+02 0.748E+02 -.106E+02 -.693E+02 -.502E+01 -.148E+01 0.469E+01 -.123E-03 -.919E-05 0.127E-03
-.345E+02 0.846E+02 -.316E+02 0.365E+02 -.903E+02 0.359E+02 -.189E+01 0.556E+01 -.422E+01 -.519E-04 0.162E-03 -.888E-04
-----------------------------------------------------------------------------------------------
0.327E+02 -.539E+02 -.312E+02 -.384E-12 0.597E-12 -.206E-12 -.327E+02 0.539E+02 0.312E+02 0.946E-03 -.171E-02 -.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42360 10.54023 4.85444 -0.141585 0.025637 -0.013814
7.97843 7.92680 4.14190 -0.040344 -0.017157 -0.018051
4.07619 9.11253 3.38056 -0.022021 -0.021437 -0.008962
19.52823 12.81963 7.32900 -0.130186 -0.150402 -0.017843
16.69499 11.62757 7.58560 0.065787 -0.238580 -0.098869
17.90331 15.51508 7.31835 0.023440 0.003555 -0.014353
8.02552 9.78857 4.23068 0.085925 0.032668 0.078472
5.02024 10.70777 3.64727 -0.015873 0.020376 -0.007299
10.74187 10.78239 5.37119 0.063603 0.056090 -0.130412
13.33737 9.44890 5.24546 0.197542 0.053953 0.246837
11.19346 8.42763 7.24848 0.003502 0.040244 -0.177046
18.32542 11.52044 6.69389 -0.220429 0.208704 -0.140196
19.35314 14.53849 6.63944 -0.074350 -0.077358 0.057798
19.13671 8.44242 6.56393 -0.053538 -0.177894 -0.263342
17.16768 6.42714 5.50903 -0.276727 0.025222 -0.543901
17.00813 7.33780 8.41929 0.210594 -0.272412 0.007709
8.41316 10.41752 2.75237 -0.038128 0.028790 -0.031922
9.19383 10.23251 5.31430 -0.131921 -0.040963 -0.014345
5.74486 11.24272 2.23314 0.083702 -0.094702 0.156978
3.95305 11.91549 4.07733 0.098211 0.023624 -0.062329
18.03219 11.69765 5.06697 0.156556 0.037908 0.076259
18.90142 10.00985 6.98157 0.074065 0.029821 0.069609
19.20486 14.29935 4.99109 0.023492 -0.001411 -0.070971
20.75548 15.40335 6.85118 0.138361 0.334207 0.185655
11.75791 9.49216 5.96394 0.023799 -0.087325 0.006041
10.33642 9.19957 8.52210 -0.164215 -0.023676 -0.029850
13.80817 11.11185 5.15742 0.386012 -0.156547 -0.321030
17.75114 7.41385 6.81389 0.166602 0.329862 0.499366
18.07330 7.71396 9.72062 -0.202781 -0.331090 -0.189549
18.19044 5.16376 4.92522 0.251825 0.109894 -0.237968
6.07740 9.97495 5.73690 -0.003082 0.007426 -0.000682
6.66775 11.55826 5.20890 0.003860 -0.029368 -0.011225
7.66322 10.85652 2.29902 0.012250 -0.013511 -0.004377
7.81712 7.46353 5.12558 -0.005448 -0.000385 0.028414
8.92720 7.54263 3.73989 0.025996 -0.001238 -0.006669
7.17557 7.59434 3.46666 -0.008918 -0.036405 -0.007910
3.28019 9.24208 2.62981 0.014675 -0.017184 0.019566
3.60744 8.76704 4.31696 0.006855 0.004109 -0.034261
4.74029 8.30720 3.02922 -0.014629 0.032364 0.007214
5.18274 11.69828 1.59166 -0.094536 0.081314 -0.114964
3.10708 11.65139 4.46329 -0.114789 -0.029599 0.048438
11.22545 11.18986 4.01883 -0.115575 -0.034108 0.067353
10.75551 11.95086 6.30431 -0.003677 -0.031144 -0.017515
14.20343 8.56945 6.09823 -0.040903 -0.045641 -0.013193
13.40686 8.93832 3.85070 -0.081883 -0.069603 -0.121357
10.25379 7.42897 6.66790 -0.032024 -0.041004 0.011825
12.39248 7.76374 7.82359 0.060394 -0.012138 0.007139
9.38431 9.52190 8.35954 0.030413 -0.010905 0.014956
10.81214 9.80741 9.17983 0.075084 0.077552 0.082637
14.68176 11.35793 4.68788 -0.088812 0.012912 -0.079142
13.72870 11.64450 6.01024 0.012959 0.272653 0.433005
19.38181 12.84273 8.42127 0.060381 0.076334 0.073642
20.56772 12.49634 7.16115 0.041396 -0.012522 -0.075282
18.43940 12.49585 4.66762 -0.044789 -0.044679 0.072829
16.77314 11.56738 8.67675 0.049649 0.011021 0.115899
16.13570 10.74744 7.24155 -0.269642 -0.027221 0.048269
16.13106 12.52356 7.31465 -0.114694 0.179535 -0.021087
17.87244 16.52223 6.87640 0.015528 0.035957 -0.023657
17.95891 15.63455 8.41075 0.029783 -0.015325 0.035550
16.94150 15.03398 7.09189 -0.008991 -0.066792 -0.020127
19.42601 15.04095 4.40579 -0.006483 0.005381 0.003819
20.77007 16.07390 7.55786 0.007571 -0.156161 -0.196350
19.46010 8.34193 5.10088 0.018374 -0.002431 0.102026
20.30308 8.01468 7.37659 0.069294 -0.102235 0.049023
15.90909 5.78934 5.99673 0.031158 0.022478 0.025890
16.91342 7.28706 4.30069 0.040000 -0.124028 0.182574
15.88842 8.30417 8.53454 -0.094116 0.108422 -0.022241
16.50419 5.93516 8.59255 0.055484 0.131208 -0.025351
18.25206 8.67689 9.95572 0.075444 0.396804 0.110618
18.88202 7.13673 9.92732 0.058273 -0.051278 -0.000640
18.93288 5.38328 4.25407 -0.221946 -0.060266 0.197698
18.46636 4.39177 5.52377 0.029199 -0.089901 0.064972
-----------------------------------------------------------------------------------
total drift: -0.012899 -0.009456 0.008738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3668087723 eV
energy without entropy= -383.4183657398 energy(sigma->0) = -383.38399443
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.181
2 0.672 1.507 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.672 1.495 0.013 2.181
5 0.673 1.515 0.017 2.205
6 0.672 1.505 0.017 2.193
7 0.668 0.964 0.335 1.968
8 0.672 0.959 0.318 1.949
9 0.678 0.965 0.271 1.913
10 0.682 0.989 0.239 1.909
11 0.679 0.983 0.236 1.899
12 0.666 0.963 0.336 1.966
13 0.672 0.962 0.321 1.956
14 0.673 0.964 0.275 1.912
15 0.678 0.983 0.241 1.902
16 0.679 0.975 0.233 1.888
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.215
19 1.242 2.954 0.010 4.206
20 1.245 2.945 0.011 4.201
21 1.244 2.945 0.010 4.199
22 1.234 2.982 0.005 4.221
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.199 0.006 3.178
26 0.963 2.240 0.014 3.217
27 0.970 2.230 0.015 3.215
28 0.975 2.195 0.006 3.175
29 0.961 2.247 0.014 3.222
30 0.965 2.230 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.159 0.004 0.000 0.164
51 0.164 0.004 0.000 0.168
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.168
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.163
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 696.477
User time (sec): 617.165
System time (sec): 79.312
Elapsed time (sec): 697.191
Maximum memory used (kb): 1303044.
Average memory used (kb): N/A
Minor page faults: 389892
Major page faults: 0
Voluntary context switches: 13121