./iterations/neb0_image01_iter28_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:20:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.519 0.518- 9 1.63 7 1.66
19 0.433 0.592 0.509- 40 0.97 8 1.68
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.75 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.596 0.381 0.289- 14 1.73 16 1.76 15 1.76
29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.98
42 0.228 0.567 0.639- 9 1.49
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.01
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 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)
0.358158610 0.546639220 0.413976110
0.353683420 0.434822600 0.559447420
0.451026960 0.477216450 0.395066250
0.632683890 0.645994900 0.348976940
0.600615520 0.551591710 0.501288600
0.645220310 0.751509760 0.502656750
0.334805600 0.520117870 0.524770780
0.419830480 0.557459950 0.409689120
0.229390960 0.522849720 0.558922770
0.187312710 0.436439090 0.700610220
0.210303210 0.377007760 0.518064590
0.589550120 0.583480320 0.386351590
0.627030350 0.734466680 0.385499880
0.584025820 0.458620920 0.246263970
0.552978470 0.324309960 0.312861230
0.651139280 0.355224420 0.314519590
0.347951370 0.576845030 0.600682030
0.279729220 0.518534680 0.517630160
0.432784880 0.592193920 0.508694280
0.432998070 0.608893340 0.326738740
0.539243580 0.618909420 0.380662160
0.590386250 0.518957830 0.319306140
0.572203810 0.749305030 0.373970230
0.654817030 0.783827460 0.315594060
0.209744380 0.444702880 0.593118890
0.204225780 0.398198330 0.407628010
0.136887890 0.475516140 0.720743900
0.596467390 0.380516880 0.289203870
0.692134350 0.401397730 0.263460340
0.528971860 0.281111050 0.225835480
0.348121180 0.510857850 0.361728970
0.342515180 0.594967970 0.396995760
0.377844970 0.595152840 0.591194450
0.344994980 0.396220970 0.510079330
0.337965870 0.420951540 0.623155690
0.390044740 0.433578470 0.569433540
0.487133360 0.486705650 0.392024690
0.441456530 0.452886070 0.332085420
0.444848570 0.441681690 0.449605340
0.463444400 0.607151720 0.514900680
0.464948840 0.612024220 0.315392990
0.227723860 0.567028260 0.639197990
0.200520670 0.550947130 0.487284850
0.180618100 0.363366310 0.714865930
0.218855310 0.465601550 0.766630000
0.253565190 0.340456330 0.523892180
0.172704120 0.332414300 0.544705270
0.231230480 0.412852180 0.371599120
0.176239030 0.421613810 0.385501260
0.136092970 0.525113710 0.735776530
0.108845200 0.461698550 0.687308620
0.666079550 0.627612500 0.367689820
0.631911390 0.646791710 0.275333540
0.541352430 0.667959830 0.375911540
0.632726080 0.525006500 0.504078060
0.574502510 0.516061480 0.521610010
0.601503750 0.592144090 0.550843940
0.639962360 0.804291110 0.520831260
0.680815490 0.740099250 0.512023360
0.626225180 0.720950400 0.550392420
0.561802160 0.795168560 0.371049240
0.672740000 0.819508410 0.340647110
0.536335920 0.456648250 0.217566750
0.613186400 0.474703720 0.168704440
0.572832490 0.273430080 0.373953250
0.516099990 0.362017340 0.356094160
0.660330290 0.361312750 0.412097290
0.654880280 0.283784890 0.286474010
0.705376880 0.442209260 0.293716650
0.695083620 0.404348970 0.196109050
0.506754460 0.304345870 0.184921200
0.546405940 0.245609110 0.191911880
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)
0.35815861 0.54663922 0.41397611
0.35368342 0.43482260 0.55944742
0.45102696 0.47721645 0.39506625
0.63268389 0.64599490 0.34897694
0.60061552 0.55159171 0.50128860
0.64522031 0.75150976 0.50265675
0.33480560 0.52011787 0.52477078
0.41983048 0.55745995 0.40968912
0.22939096 0.52284972 0.55892277
0.18731271 0.43643909 0.70061022
0.21030321 0.37700776 0.51806459
0.58955012 0.58348032 0.38635159
0.62703035 0.73446668 0.38549988
0.58402582 0.45862092 0.24626397
0.55297847 0.32430996 0.31286123
0.65113928 0.35522442 0.31451959
0.34795137 0.57684503 0.60068203
0.27972922 0.51853468 0.51763016
0.43278488 0.59219392 0.50869428
0.43299807 0.60889334 0.32673874
0.53924358 0.61890942 0.38066216
0.59038625 0.51895783 0.31930614
0.57220381 0.74930503 0.37397023
0.65481703 0.78382746 0.31559406
0.20974438 0.44470288 0.59311889
0.20422578 0.39819833 0.40762801
0.13688789 0.47551614 0.72074390
0.59646739 0.38051688 0.28920387
0.69213435 0.40139773 0.26346034
0.52897186 0.28111105 0.22583548
0.34812118 0.51085785 0.36172897
0.34251518 0.59496797 0.39699576
0.37784497 0.59515284 0.59119445
0.34499498 0.39622097 0.51007933
0.33796587 0.42095154 0.62315569
0.39004474 0.43357847 0.56943354
0.48713336 0.48670565 0.39202469
0.44145653 0.45288607 0.33208542
0.44484857 0.44168169 0.44960534
0.46344440 0.60715172 0.51490068
0.46494884 0.61202422 0.31539299
0.22772386 0.56702826 0.63919799
0.20052067 0.55094713 0.48728485
0.18061810 0.36336631 0.71486593
0.21885531 0.46560155 0.76663000
0.25356519 0.34045633 0.52389218
0.17270412 0.33241430 0.54470527
0.23123048 0.41285218 0.37159912
0.17623903 0.42161381 0.38550126
0.13609297 0.52511371 0.73577653
0.10884520 0.46169855 0.68730862
0.66607955 0.62761250 0.36768982
0.63191139 0.64679171 0.27533354
0.54135243 0.66795983 0.37591154
0.63272608 0.52500650 0.50407806
0.57450251 0.51606148 0.52161001
0.60150375 0.59214409 0.55084394
0.63996236 0.80429111 0.52083126
0.68081549 0.74009925 0.51202336
0.62622518 0.72095040 0.55039242
0.56180216 0.79516856 0.37104924
0.67274000 0.81950841 0.34064711
0.53633592 0.45664825 0.21756675
0.61318640 0.47470372 0.16870444
0.57283249 0.27343008 0.37395325
0.51609999 0.36201734 0.35609416
0.66033029 0.36131275 0.41209729
0.65488028 0.28378489 0.28647401
0.70537688 0.44220926 0.29371665
0.69508362 0.40434897 0.19610905
0.50675446 0.30434587 0.18492120
0.54640594 0.24560911 0.19191188
position of ions in cartesian coordinates (Angst):
10.74475830 10.93278440 6.20964165
10.61050260 8.69645200 8.39171130
13.53080880 9.54432900 5.92599375
18.98051670 12.91989800 5.23465410
18.01846560 11.03183420 7.51932900
19.35660930 15.03019520 7.53985125
10.04416800 10.40235740 7.87156170
12.59491440 11.14919900 6.14533680
6.88172880 10.45699440 8.38384155
5.61938130 8.72878180 10.50915330
6.30909630 7.54015520 7.77096885
17.68650360 11.66960640 5.79527385
18.81091050 14.68933360 5.78249820
17.52077460 9.17241840 3.69395955
16.58935410 6.48619920 4.69291845
19.53417840 7.10448840 4.71779385
10.43854110 11.53690060 9.01023045
8.39187660 10.37069360 7.76445240
12.98354640 11.84387840 7.63041420
12.98994210 12.17786680 4.90108110
16.17730740 12.37818840 5.70993240
17.71158750 10.37915660 4.78959210
17.16611430 14.98610060 5.60955345
19.64451090 15.67654920 4.73391090
6.29233140 8.89405760 8.89678335
6.12677340 7.96396660 6.11442015
4.10663670 9.51032280 10.81115850
17.89402170 7.61033760 4.33805805
20.76403050 8.02795460 3.95190510
15.86915580 5.62222100 3.38753220
10.44363540 10.21715700 5.42593455
10.27545540 11.89935940 5.95493640
11.33534910 11.90305680 8.86791675
10.34984940 7.92441940 7.65118995
10.13897610 8.41903080 9.34733535
11.70134220 8.67156940 8.54150310
14.61400080 9.73411300 5.88037035
13.24369590 9.05772140 4.98128130
13.34545710 8.83363380 6.74408010
13.90333200 12.14303440 7.72351020
13.94846520 12.24048440 4.73089485
6.83171580 11.34056520 9.58796985
6.01562010 11.01894260 7.30927275
5.41854300 7.26732620 10.72298895
6.56565930 9.31203100 11.49945000
7.60695570 6.80912660 7.85838270
5.18112360 6.64828600 8.17057905
6.93691440 8.25704360 5.57398680
5.28717090 8.43227620 5.78251890
4.08278910 10.50227420 11.03664795
3.26535600 9.23397100 10.30962930
19.98238650 12.55225000 5.51534730
18.95734170 12.93583420 4.13000310
16.24057290 13.35919660 5.63867310
18.98178240 10.50013000 7.56117090
17.23507530 10.32122960 7.82415015
18.04511250 11.84288180 8.26265910
19.19887080 16.08582220 7.81246890
20.42446470 14.80198500 7.68035040
18.78675540 14.41900800 8.25588630
16.85406480 15.90337120 5.56573860
20.18220000 16.39016820 5.10970665
16.09007760 9.13296500 3.26350125
18.39559200 9.49407440 2.53056660
17.18497470 5.46860160 5.60929875
15.48299970 7.24034680 5.34141240
19.80990870 7.22625500 6.18145935
19.64640840 5.67569780 4.29711015
21.16130640 8.84418520 4.40574975
20.85250860 8.08697940 2.94163575
15.20263380 6.08691740 2.77381800
16.39217820 4.91218220 2.87867820
--------------------------------------------------------------------------------------------------------
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 1508475. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2400
Maximum index for augmentation-charges 4242 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1509490E+04 (-0.4351473E+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 = 15401.53512949
-Hartree energ DENC = -20919.99576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78456660
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00181252
eigenvalues EBANDS = -1041.68202416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.49004368 eV
energy without entropy = 1509.49185619 energy(sigma->0) = 1509.49064785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256559E+04 (-0.1178785E+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 = 15401.53512949
-Hartree energ DENC = -20919.99576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78456660
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920064
eigenvalues EBANDS = -2298.28169240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.93138860 eV
energy without entropy = 252.89218796 energy(sigma->0) = 252.91832172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080930E+03 (-0.6042432E+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 = 15401.53512949
-Hartree energ DENC = -20919.99576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78456660
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01908562
eigenvalues EBANDS = -2906.35460459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.16163861 eV
energy without entropy = -355.18072424 energy(sigma->0) = -355.16800049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809997E+02 (-0.7777496E+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 = 15401.53512949
-Hartree energ DENC = -20919.99576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78456660
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03385542
eigenvalues EBANDS = -2984.46934063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26160486 eV
energy without entropy = -433.29546028 energy(sigma->0) = -433.27289000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840369E+01 (-0.1837347E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2894770 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -20919.99576792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78456660
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03430018
eigenvalues EBANDS = -2986.31015391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10197338 eV
energy without entropy = -435.13627355 energy(sigma->0) = -435.11340677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590336E+02 (-0.1491435E+02)
number of electron 184.0000008 magnetization
augmentation part 6.4042041 magnetization
Broyden mixing:
rms(total) = 0.20819E+01 rms(broyden)= 0.20811E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21346.34081066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11362931
PAW double counting = 10126.97094394 -9981.47958964
entropy T*S EENTRO = 0.04161052
eigenvalues EBANDS = -2534.28122752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19860896 eV
energy without entropy = -389.24021948 energy(sigma->0) = -389.21247914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458689E+01 (-0.1248897E+01)
number of electron 184.0000008 magnetization
augmentation part 6.1089737 magnetization
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.10615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21486.31587508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31924681
PAW double counting = 15045.86537320 -14901.10520947
entropy T*S EENTRO = 0.04590981
eigenvalues EBANDS = -2398.32619982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.73991948 eV
energy without entropy = -385.78582928 energy(sigma->0) = -385.75522274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425161E+01 (-0.1901967E+00)
number of electron 184.0000007 magnetization
augmentation part 6.2043159 magnetization
Broyden mixing:
rms(total) = 0.42096E+00 rms(broyden)= 0.42091E+00
rms(prec ) = 0.43956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
2.3040 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21557.49220779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28925097
PAW double counting = 17257.57917307 -17113.03832950
entropy T*S EENTRO = 0.04363358
eigenvalues EBANDS = -2329.47311360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31475818 eV
energy without entropy = -384.35839176 energy(sigma->0) = -384.32930270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5260284E+00 (-0.1118050E+00)
number of electron 184.0000009 magnetization
augmentation part 6.1735584 magnetization
Broyden mixing:
rms(total) = 0.13018E+00 rms(broyden)= 0.12996E+00
rms(prec ) = 0.15071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
2.3207 1.0676 1.0676 0.7306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21641.73193613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59035877
PAW double counting = 18954.30973125 -18810.07876323
entropy T*S EENTRO = 0.03705043
eigenvalues EBANDS = -2248.69200593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78872976 eV
energy without entropy = -383.82578019 energy(sigma->0) = -383.80107990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6001876E-01 (-0.3531763E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1688816 magnetization
Broyden mixing:
rms(total) = 0.10567E+00 rms(broyden)= 0.10541E+00
rms(prec ) = 0.12240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
2.3012 1.1518 0.9147 0.9147 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21654.56533895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93325834
PAW double counting = 19000.47077311 -18856.21211924
entropy T*S EENTRO = 0.04180766
eigenvalues EBANDS = -2236.17392700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72871100 eV
energy without entropy = -383.77051865 energy(sigma->0) = -383.74264688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1781029E-01 (-0.2534159E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1637119 magnetization
Broyden mixing:
rms(total) = 0.84563E-01 rms(broyden)= 0.84214E-01
rms(prec ) = 0.99953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.2134 1.6112 1.0601 1.0601 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21662.88913964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08916660
PAW double counting = 18998.32544062 -18854.03586888
entropy T*S EENTRO = 0.04449140
eigenvalues EBANDS = -2228.02182589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71090071 eV
energy without entropy = -383.75539210 energy(sigma->0) = -383.72573117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3045316E-01 (-0.3080376E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1625155 magnetization
Broyden mixing:
rms(total) = 0.43158E-01 rms(broyden)= 0.43101E-01
rms(prec ) = 0.58527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.3522 2.3522 1.1240 1.1240 0.9758 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21677.06414659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33815642
PAW double counting = 18987.06881461 -18842.72563080
entropy T*S EENTRO = 0.04299374
eigenvalues EBANDS = -2214.11747002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68044755 eV
energy without entropy = -383.72344129 energy(sigma->0) = -383.69477879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1926811E-01 (-0.3380623E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1626347 magnetization
Broyden mixing:
rms(total) = 0.27367E-01 rms(broyden)= 0.27311E-01
rms(prec ) = 0.38568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.5879 2.5879 1.1045 1.1045 0.9958 0.7894 0.4430 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21701.00129120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75967544
PAW double counting = 18979.27318738 -18834.86437051
entropy T*S EENTRO = 0.04200774
eigenvalues EBANDS = -2190.64722336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66117943 eV
energy without entropy = -383.70318717 energy(sigma->0) = -383.67518201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7824091E-03 (-0.1738473E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1594110 magnetization
Broyden mixing:
rms(total) = 0.23063E-01 rms(broyden)= 0.23007E-01
rms(prec ) = 0.31521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
3.0096 2.5520 1.1158 1.1158 1.0614 0.7857 0.7857 0.4395 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21712.06939370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92745446
PAW double counting = 18968.66747090 -18824.24271790
entropy T*S EENTRO = 0.04243609
eigenvalues EBANDS = -2179.76248195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66039702 eV
energy without entropy = -383.70283311 energy(sigma->0) = -383.67454239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5619954E-02 (-0.8440095E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1589560 magnetization
Broyden mixing:
rms(total) = 0.27562E-01 rms(broyden)= 0.27437E-01
rms(prec ) = 0.33263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
3.2493 2.5124 1.1095 1.1095 1.1301 0.8950 0.7997 0.7997 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21721.23291045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02713949
PAW double counting = 18950.03389842 -18805.59299136
entropy T*S EENTRO = 0.04413486
eigenvalues EBANDS = -2170.72212302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66601698 eV
energy without entropy = -383.71015183 energy(sigma->0) = -383.68072860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6762353E-02 (-0.1118231E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1575462 magnetization
Broyden mixing:
rms(total) = 0.17499E-01 rms(broyden)= 0.17349E-01
rms(prec ) = 0.21909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
3.9270 2.4749 2.0041 1.0778 1.0778 0.9811 0.8210 0.8210 0.4443 0.4443
0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21727.66784494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09134244
PAW double counting = 18941.29650557 -18796.85443554
entropy T*S EENTRO = 0.04156040
eigenvalues EBANDS = -2164.35674235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67277933 eV
energy without entropy = -383.71433973 energy(sigma->0) = -383.68663280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1274058E-01 (-0.5475420E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1571250 magnetization
Broyden mixing:
rms(total) = 0.97707E-02 rms(broyden)= 0.97508E-02
rms(prec ) = 0.12494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
4.8562 2.5591 2.4047 1.1648 1.0251 1.0251 0.8720 0.8720 0.7192 0.7192
0.4432 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21737.10531439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15680277
PAW double counting = 18926.69105440 -18782.24580821
entropy T*S EENTRO = 0.04146528
eigenvalues EBANDS = -2155.00055485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68551991 eV
energy without entropy = -383.72698519 energy(sigma->0) = -383.69934167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1000291E-01 (-0.3344212E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1572735 magnetization
Broyden mixing:
rms(total) = 0.13760E-01 rms(broyden)= 0.13685E-01
rms(prec ) = 0.15394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
5.4182 2.5916 2.4828 1.2793 1.0686 1.0686 0.9899 0.9899 0.7176 0.4429
0.4429 0.6347 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21741.87463700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17314242
PAW double counting = 18921.27398308 -18776.82868486
entropy T*S EENTRO = 0.04231715
eigenvalues EBANDS = -2150.25847870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69552283 eV
energy without entropy = -383.73783998 energy(sigma->0) = -383.70962854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5579281E-02 (-0.1112208E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1572461 magnetization
Broyden mixing:
rms(total) = 0.48182E-02 rms(broyden)= 0.47893E-02
rms(prec ) = 0.57650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
5.7403 2.7180 2.4970 1.2123 1.1983 1.1983 0.9453 0.9453 0.8565 0.8565
0.7021 0.7021 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21743.31758424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17066981
PAW double counting = 18924.13523390 -18779.68931315
entropy T*S EENTRO = 0.04151810
eigenvalues EBANDS = -2148.81846160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70110211 eV
energy without entropy = -383.74262021 energy(sigma->0) = -383.71494148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5945317E-02 (-0.4037534E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1571911 magnetization
Broyden mixing:
rms(total) = 0.45748E-02 rms(broyden)= 0.45737E-02
rms(prec ) = 0.53620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
6.9062 3.1978 2.4369 2.0987 1.1762 1.1762 1.0111 1.0111 0.9597 0.4430
0.4430 0.8051 0.8051 0.6633 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21744.26567859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16446362
PAW double counting = 18929.99600728 -18785.54936222
entropy T*S EENTRO = 0.04151428
eigenvalues EBANDS = -2147.87082689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70704743 eV
energy without entropy = -383.74856171 energy(sigma->0) = -383.72088552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5755243E-02 (-0.4772960E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1571869 magnetization
Broyden mixing:
rms(total) = 0.22170E-02 rms(broyden)= 0.21910E-02
rms(prec ) = 0.26223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
7.2603 3.3167 2.3104 2.3104 1.2659 1.1152 1.1152 1.0715 1.0715 0.8875
0.8875 0.4429 0.4429 0.8101 0.6577 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.14256694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15457009
PAW double counting = 18934.92747111 -18790.47926608
entropy T*S EENTRO = 0.04095604
eigenvalues EBANDS = -2146.99080198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71280267 eV
energy without entropy = -383.75375871 energy(sigma->0) = -383.72645468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1870745E-02 (-0.1418902E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1570909 magnetization
Broyden mixing:
rms(total) = 0.20894E-02 rms(broyden)= 0.20825E-02
rms(prec ) = 0.24226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
7.5525 3.6521 2.3602 2.3602 1.2840 1.2840 1.0733 1.0733 0.9441 0.9441
0.4430 0.4430 0.6576 0.6576 0.9007 0.8095 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.28598137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15177147
PAW double counting = 18934.48768565 -18790.03892816
entropy T*S EENTRO = 0.04104208
eigenvalues EBANDS = -2146.84709815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71467341 eV
energy without entropy = -383.75571549 energy(sigma->0) = -383.72835411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1437473E-02 (-0.9133468E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1569247 magnetization
Broyden mixing:
rms(total) = 0.16068E-02 rms(broyden)= 0.15954E-02
rms(prec ) = 0.18551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
7.9168 4.1575 2.4653 2.4653 1.5382 1.5382 1.1224 1.1224 0.9418 0.9418
1.0273 0.4430 0.4430 0.8572 0.8288 0.8288 0.6626 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.37199976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14898977
PAW double counting = 18934.79658490 -18790.34795297
entropy T*S EENTRO = 0.04077830
eigenvalues EBANDS = -2146.75934621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71611089 eV
energy without entropy = -383.75688918 energy(sigma->0) = -383.72970365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9113435E-03 (-0.4348451E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1569365 magnetization
Broyden mixing:
rms(total) = 0.10751E-02 rms(broyden)= 0.10740E-02
rms(prec ) = 0.12178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
8.2609 4.9012 2.6263 2.6263 1.6083 1.6083 1.3226 1.1243 1.1243 0.9773
0.9773 0.4430 0.4430 0.9283 0.9283 0.6607 0.6607 0.7656 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.39904607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14659905
PAW double counting = 18934.46084102 -18790.01224771
entropy T*S EENTRO = 0.04074826
eigenvalues EBANDS = -2146.73075187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71702223 eV
energy without entropy = -383.75777049 energy(sigma->0) = -383.73060498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5344431E-03 (-0.2800783E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1569416 magnetization
Broyden mixing:
rms(total) = 0.53435E-03 rms(broyden)= 0.53325E-03
rms(prec ) = 0.62328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
8.3664 5.1609 2.7834 2.5822 1.8396 1.2861 1.2861 1.3767 0.9531 0.9531
0.4430 0.4430 1.1629 0.6613 0.6613 0.9337 0.9337 1.0060 0.7863 0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.41980136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14593328
PAW double counting = 18933.57130383 -18789.12273171
entropy T*S EENTRO = 0.04071080
eigenvalues EBANDS = -2146.70980658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71755667 eV
energy without entropy = -383.75826747 energy(sigma->0) = -383.73112694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1408618E-03 (-0.8702924E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1569371 magnetization
Broyden mixing:
rms(total) = 0.28936E-03 rms(broyden)= 0.28463E-03
rms(prec ) = 0.34409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
8.4575 5.3936 2.9633 2.5758 1.7716 1.7716 1.3479 1.1358 1.1358 1.0215
1.0215 0.9662 0.9662 0.4430 0.4430 1.0206 0.6611 0.6611 0.8815 0.7855
0.7855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.43148473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14617915
PAW double counting = 18933.41433318 -18788.96582162
entropy T*S EENTRO = 0.04071349
eigenvalues EBANDS = -2146.69845208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71769753 eV
energy without entropy = -383.75841102 energy(sigma->0) = -383.73126870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1100123E-03 (-0.3621599E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1569308 magnetization
Broyden mixing:
rms(total) = 0.36052E-03 rms(broyden)= 0.35991E-03
rms(prec ) = 0.40397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
8.6624 5.7489 3.2521 2.5069 1.9757 1.8830 1.8830 1.1413 1.1413 1.1791
0.9548 0.9548 0.4430 0.4430 1.0290 1.0290 0.6615 0.6615 0.8666 0.8666
0.7911 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.43924028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14616909
PAW double counting = 18933.29481511 -18788.84636783
entropy T*S EENTRO = 0.04070306
eigenvalues EBANDS = -2146.69072178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71780755 eV
energy without entropy = -383.75851061 energy(sigma->0) = -383.73137523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5925751E-04 (-0.2338793E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1569252 magnetization
Broyden mixing:
rms(total) = 0.25214E-03 rms(broyden)= 0.25210E-03
rms(prec ) = 0.28050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7818
8.7087 6.0412 3.4794 2.4430 2.4430 1.8561 1.8561 1.0393 1.0393 1.1943
1.1943 0.4430 0.4430 0.9592 0.9592 1.1601 0.6613 0.6613 0.9895 0.9895
0.8139 0.8139 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.44680263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14630234
PAW double counting = 18933.30720658 -18788.85881183
entropy T*S EENTRO = 0.04068338
eigenvalues EBANDS = -2146.68327973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71786680 eV
energy without entropy = -383.75855018 energy(sigma->0) = -383.73142793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2917153E-04 (-0.1491816E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1569231 magnetization
Broyden mixing:
rms(total) = 0.78497E-04 rms(broyden)= 0.77050E-04
rms(prec ) = 0.93149E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
8.8556 6.3684 3.9127 2.4742 2.4742 1.9466 1.5995 1.5995 1.5391 1.1418
1.1418 0.4430 0.4430 0.9745 0.9745 1.0360 1.0360 0.9375 0.9375 0.6613
0.6613 0.8172 0.8172 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.44721964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14632930
PAW double counting = 18933.37122835 -18788.92283193
entropy T*S EENTRO = 0.04066014
eigenvalues EBANDS = -2146.68289728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71789598 eV
energy without entropy = -383.75855612 energy(sigma->0) = -383.73144936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1338608E-04 (-0.8459036E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1569288 magnetization
Broyden mixing:
rms(total) = 0.78725E-04 rms(broyden)= 0.78677E-04
rms(prec ) = 0.88748E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
8.9533 6.5714 4.1787 2.6223 2.6223 1.8025 1.8025 1.5513 1.5513 1.0728
1.0728 0.4430 0.4430 1.1206 1.1206 0.9502 0.9502 0.6613 0.6613 1.0488
1.0488 0.8810 0.8810 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.44726645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14627372
PAW double counting = 18933.32359343 -18788.87514587
entropy T*S EENTRO = 0.04064973
eigenvalues EBANDS = -2146.68284900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71790936 eV
energy without entropy = -383.75855909 energy(sigma->0) = -383.73145927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6178831E-05 (-0.3770246E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1569288 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.53512949
-Hartree energ DENC = -21745.44784648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14628848
PAW double counting = 18933.35129825 -18788.90284392
entropy T*S EENTRO = 0.04064170
eigenvalues EBANDS = -2146.68228867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71791554 eV
energy without entropy = -383.75855724 energy(sigma->0) = -383.73146277
--------------------------------------------------------------------------------------------------------
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 -57.2924 2 -57.3042 3 -57.4232 4 -57.9400 5 -57.8530
6 -58.2647 7 -92.9543 8 -93.0048 9 -93.1428 10 -92.9500
11 -92.9206 12 -93.5512 13 -93.8309 14 -93.3975 15 -93.0056
16 -93.1511 17 -79.2582 18 -79.7267 19 -79.9481 20 -79.5784
21 -80.0037 22 -80.1120 23 -80.7758 24 -80.5161 25 -72.0994
26 -72.3067 27 -72.4652 28 -72.1716 29 -72.6664 30 -72.3467
31 -41.3878 32 -41.3055 33 -43.3477 34 -41.1112 35 -41.0742
36 -41.1328 37 -41.2492 38 -41.2263 39 -41.2274 40 -44.2685
41 -43.7957 42 -39.9165 43 -39.8309 44 -39.9761 45 -39.9650
46 -39.8914 47 -39.9378 48 -43.0156 49 -43.0362 50 -43.1454
51 -43.1615 52 -42.0379 53 -41.9610 54 -43.8963 55 -41.6472
56 -41.6119 57 -41.6881 58 -42.0801 59 -42.0501 60 -42.0269
61 -45.0896 62 -44.9379 63 -40.1459 64 -40.1273 65 -40.0866
66 -40.0611 67 -40.0824 68 -40.0847 69 -43.4095 70 -43.3716
71 -43.0677 72 -43.0824
E-fermi : -5.3159 XC(G=0): -1.0330 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3012 2.00000
2 -24.7748 2.00000
3 -24.5229 2.00000
4 -24.4472 2.00000
5 -24.0138 2.00000
6 -23.9998 2.00000
7 -23.8397 2.00000
8 -23.4805 2.00000
9 -20.8354 2.00000
10 -20.6317 2.00000
11 -20.5057 2.00000
12 -20.4541 2.00000
13 -19.8108 2.00000
14 -19.6566 2.00000
15 -17.5500 2.00000
16 -17.0785 2.00000
17 -16.8476 2.00000
18 -16.6751 2.00000
19 -16.3644 2.00000
20 -16.0433 2.00000
21 -14.1049 2.00000
22 -13.7069 2.00000
23 -13.5324 2.00000
24 -13.0115 2.00000
25 -12.8851 2.00000
26 -12.8463 2.00000
27 -12.7944 2.00000
28 -12.5666 2.00000
29 -12.2411 2.00000
30 -12.0141 2.00000
31 -11.8170 2.00000
32 -11.8093 2.00000
33 -11.5938 2.00000
34 -11.5006 2.00000
35 -11.4948 2.00000
36 -11.4311 2.00000
37 -10.8804 2.00000
38 -10.5032 2.00000
39 -10.4797 2.00000
40 -10.3138 2.00000
41 -10.1100 2.00000
42 -9.9860 2.00000
43 -9.8524 2.00000
44 -9.8015 2.00000
45 -9.7266 2.00000
46 -9.7151 2.00000
47 -9.6573 2.00000
48 -9.6170 2.00000
49 -9.4659 2.00000
50 -9.4412 2.00000
51 -9.3885 2.00000
52 -9.2657 2.00000
53 -9.1772 2.00000
54 -9.0920 2.00000
55 -9.0485 2.00000
56 -8.9687 2.00000
57 -8.8556 2.00000
58 -8.7976 2.00000
59 -8.7576 2.00000
60 -8.5756 2.00000
61 -8.5434 2.00000
62 -8.4805 2.00000
63 -8.3576 2.00000
64 -8.2661 2.00000
65 -8.2500 2.00000
66 -8.1666 2.00000
67 -8.0839 2.00000
68 -7.8991 2.00000
69 -7.8385 2.00000
70 -7.6971 2.00000
71 -7.5846 2.00000
72 -7.5154 2.00000
73 -7.4830 2.00000
74 -7.4190 2.00000
75 -7.4105 2.00000
76 -7.2503 2.00000
77 -7.1475 2.00000
78 -7.1358 2.00000
79 -7.0011 2.00000
80 -6.9952 2.00000
81 -6.7952 2.00000
82 -6.6254 2.00000
83 -6.5416 2.00000
84 -6.3900 2.00000
85 -6.3095 2.00000
86 -6.2494 2.00000
87 -6.1882 2.00000
88 -5.7984 2.00339
89 -5.7792 2.00506
90 -5.5205 2.05470
91 -5.5034 2.03475
92 -5.4510 1.90210
93 -1.0446 -0.00000
94 -0.6061 -0.00000
95 -0.4618 -0.00000
96 -0.3715 -0.00000
97 -0.3356 -0.00000
98 -0.2112 -0.00000
99 -0.1197 -0.00000
100 0.0871 0.00000
101 0.1346 0.00000
102 0.1542 0.00000
103 0.2008 0.00000
104 0.2819 0.00000
105 0.3400 0.00000
106 0.3789 0.00000
107 0.4201 0.00000
108 0.4507 0.00000
109 0.4848 0.00000
110 0.5132 0.00000
111 0.5430 0.00000
112 0.6017 0.00000
113 0.6210 0.00000
114 0.6455 0.00000
115 0.7230 0.00000
116 0.7361 0.00000
117 0.7445 0.00000
118 0.7828 0.00000
119 0.8130 0.00000
120 0.8760 0.00000
121 0.8987 0.00000
122 0.9258 0.00000
123 0.9532 0.00000
124 0.9740 0.00000
125 1.0024 0.00000
126 1.0335 0.00000
127 1.0483 0.00000
128 1.0778 0.00000
129 1.0927 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
10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.512 17.967 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.417 0.004 -0.002
-0.003 -0.004 -0.002 -4.297 -0.002 0.004 8.408 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.406
-0.002 -0.003 8.417 0.004 -0.002 -18.604 -0.008 0.004
0.009 0.012 0.004 8.408 0.003 -0.008 -18.588 -0.006
0.005 0.006 -0.002 0.003 8.406 0.004 -0.006 -18.583
total augmentation occupancy for first ion, spin component: 1
7.251 -3.071 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.071 1.326 -0.043 0.139 0.082 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 -0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003
-0.109 0.082 -0.000 -0.005 1.595 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4852.59883 5105.78727 5443.13658 2071.90823 919.23645 -2144.34496
Hartree 6621.07007 7176.38392 7947.98822 1797.69317 748.84080 -1963.90257
E(xc) -723.02178 -723.72770 -724.90420 0.69421 0.41116 -0.19236
Local -13407.98888-14258.96391-15427.55629 -3842.61315 -1641.12584 4113.00777
n-local -64.86970 -63.04298 -66.72384 0.63395 0.55555 0.54452
augment 8.17360 9.81965 13.58422 -1.45283 -1.07967 -0.18557
Kinetic 2689.31582 2729.71523 2789.92180 -26.84390 -26.60958 -4.91952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9592895 -11.2657694 -11.7907631 0.0196884 0.2288583 0.0073183
in kB -2.1289892 -2.0055289 -2.0989881 0.0035049 0.0407413 0.0013028
external PRESSURE = -2.0778354 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.806E+02 -.953E+02 -.180E+02 0.853E+02 0.102E+03 0.210E+02 -.469E+01 -.618E+01 -.298E+01 0.889E-05 -.260E-05 0.172E-04
0.331E+02 0.590E+01 0.464E+02 -.360E+02 -.594E+01 -.473E+02 0.295E+01 0.416E-01 0.899E+00 0.212E-04 -.845E-06 0.249E-05
-.316E+02 -.651E+01 0.638E+02 0.334E+02 0.718E+01 -.662E+02 -.181E+01 -.669E+00 0.242E+01 0.141E-04 -.321E-05 -.374E-05
-.142E+02 0.543E+02 -.347E+02 0.154E+02 -.564E+02 0.366E+02 -.116E+01 0.212E+01 -.190E+01 0.297E-05 0.548E-04 -.191E-04
0.282E+02 0.201E+02 -.219E+02 -.305E+02 -.185E+02 0.233E+02 0.234E+01 -.156E+01 -.138E+01 0.291E-04 -.131E-04 -.158E-04
-.373E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.560E+00 -.221E+00 -.300E+01 0.285E-04 -.375E-05 0.919E-06
-.324E+02 0.595E+02 0.877E+01 0.327E+02 -.624E+02 -.961E+01 -.263E+00 0.294E+01 0.843E+00 0.200E-04 0.526E-04 0.157E-04
-.746E+02 -.493E+02 -.252E+02 0.775E+02 0.551E+02 0.285E+02 -.291E+01 -.578E+01 -.328E+01 0.512E-04 0.241E-04 0.250E-04
-.469E+02 0.523E+01 0.874E+02 0.476E+02 -.486E+01 -.947E+02 -.687E+00 -.366E+00 0.720E+01 0.315E-04 0.386E-05 -.454E-04
0.579E+02 -.417E+01 0.623E+02 -.626E+02 0.737E+01 -.666E+02 0.477E+01 -.322E+01 0.426E+01 0.177E-03 -.489E-04 0.163E-03
-.322E+02 0.785E+02 0.511E+02 0.358E+02 -.835E+02 -.546E+02 -.362E+01 0.507E+01 0.352E+01 -.705E-04 0.203E-03 0.130E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.625E+02 0.566E+01 0.639E-13 -.711E-13 0.313E-12 0.104E+03 0.626E+02 -.564E+01 0.329E-02 -.796E-03 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74476 10.93278 6.20964 0.005774 -0.003065 0.010116
10.61050 8.69645 8.39171 0.008382 -0.006821 0.007239
13.53081 9.54433 5.92599 0.000582 -0.000988 0.005380
18.98052 12.91990 5.23465 -0.014582 -0.003841 0.004444
18.01847 11.03183 7.51933 -0.010245 0.001413 -0.000340
19.35661 15.03020 7.53985 -0.000184 -0.002061 0.002547
10.04417 10.40236 7.87156 -0.082589 -0.024200 -0.038274
12.59491 11.14920 6.14534 0.002717 -0.002376 -0.003023
6.88173 10.45699 8.38384 -0.046452 -0.011733 0.021041
5.61938 8.72878 10.50915 -0.002273 0.005388 -0.010268
6.30910 7.54016 7.77097 -0.009078 0.006658 -0.006296
17.68650 11.66961 5.79527 0.001864 0.014268 0.010712
18.81091 14.68933 5.78250 0.003438 0.005469 -0.004975
17.52077 9.17242 3.69396 -0.032493 0.016552 0.008576
16.58935 6.48620 4.69292 -0.092708 -0.114218 -0.102612
19.53418 7.10449 4.71779 -0.101551 -0.014701 0.044800
10.43854 11.53690 9.01023 -0.007666 0.012324 0.016327
8.39188 10.37069 7.76445 0.140047 0.006524 -0.023379
12.98355 11.84388 7.63041 -0.010723 -0.012099 0.002699
12.98994 12.17787 4.90108 0.003747 0.000368 0.017090
16.17731 12.37819 5.70993 -0.010998 -0.016251 -0.005088
17.71159 10.37916 4.78959 0.003323 -0.033182 -0.025355
17.16611 14.98610 5.60955 -0.004280 -0.007722 0.005162
19.64451 15.67655 4.73391 -0.011806 -0.003970 0.005346
6.29233 8.89406 8.89678 0.008518 0.024951 -0.005281
6.12677 7.96397 6.11442 0.013309 -0.001108 -0.003032
4.10664 9.51032 10.81116 0.011976 0.006908 0.001391
17.89402 7.61034 4.33806 0.125173 0.037896 0.016936
20.76403 8.02795 3.95191 0.021165 0.007495 -0.026962
15.86916 5.62222 3.38753 0.008580 0.012058 0.019062
10.44364 10.21716 5.42593 0.006193 -0.001994 0.001071
10.27546 11.89936 5.95494 0.006234 0.000220 -0.005668
11.33535 11.90306 8.86792 0.020919 0.006425 0.000194
10.34985 7.92442 7.65119 -0.001890 0.012903 0.005094
10.13898 8.41903 9.34734 0.000136 0.003007 -0.010775
11.70134 8.67157 8.54150 -0.027589 0.001635 -0.001550
14.61400 9.73411 5.88037 0.005530 -0.010365 0.005330
13.24370 9.05772 4.98128 0.005999 -0.007248 0.003522
13.34546 8.83363 6.74408 -0.000587 -0.003269 0.002889
13.90333 12.14303 7.72351 0.014057 0.004897 0.008285
13.94847 12.24048 4.73089 0.017422 0.006908 0.011226
6.83172 11.34057 9.58797 -0.004022 0.006649 0.003494
6.01562 11.01894 7.30927 -0.013478 0.005289 -0.006338
5.41854 7.26733 10.72299 0.002947 -0.002480 0.000323
6.56566 9.31203 11.49945 0.010216 0.004984 0.001394
7.60696 6.80913 7.85838 0.008595 -0.004684 -0.000635
5.18112 6.64829 8.17058 -0.002662 0.001422 -0.000446
6.93691 8.25704 5.57399 -0.004319 -0.002346 0.002946
5.28717 8.43228 5.78252 -0.002051 0.004521 -0.002729
4.08279 10.50227 11.03665 0.004598 -0.000593 -0.002131
3.26536 9.23397 10.30963 0.000310 -0.000116 0.000684
19.98239 12.55225 5.51535 -0.001325 -0.003359 0.001430
18.95734 12.93583 4.13000 -0.005239 0.000700 -0.005067
16.24057 13.35920 5.63867 -0.008989 0.004766 -0.003136
18.98178 10.50013 7.56117 -0.007890 0.004493 0.003981
17.23508 10.32123 7.82415 -0.005750 0.004035 0.002788
18.04511 11.84288 8.26266 -0.007649 0.004762 -0.000441
19.19887 16.08582 7.81247 -0.000165 -0.003287 0.000721
20.42446 14.80199 7.68035 -0.004956 -0.001473 -0.000253
18.78676 14.41901 8.25589 0.000525 0.000273 -0.000847
16.85406 15.90337 5.56574 -0.003032 0.005760 -0.000027
20.18220 16.39017 5.10971 -0.002872 -0.003196 -0.001445
16.09008 9.13297 3.26350 0.011304 0.002217 0.001066
18.39559 9.49407 2.53057 0.003782 0.002300 -0.001239
17.18497 5.46860 5.60930 0.013036 0.004331 0.006763
15.48300 7.24035 5.34141 0.003110 0.007240 0.009873
19.80991 7.22626 6.18146 0.003161 0.003350 -0.007582
19.64641 5.67570 4.29711 0.011803 0.002490 -0.004141
21.16131 8.84419 4.40575 0.016180 0.021221 0.012284
20.85251 8.08698 2.94164 0.001972 0.002668 -0.019033
15.20263 6.08692 2.77382 0.032000 -0.018763 0.025941
16.39218 4.91218 2.87868 -0.016532 0.033771 0.018199
-----------------------------------------------------------------------------------
total drift: 0.004162 0.080688 0.025158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7179155402 eV
energy without entropy= -383.7585572412 energy(sigma->0) = -383.73146277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.493 0.013 2.177
2 0.672 1.503 0.017 2.192
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.956 0.331 1.953
8 0.673 0.960 0.316 1.950
9 0.673 0.966 0.276 1.915
10 0.679 0.981 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.914
15 0.678 0.983 0.237 1.898
16 0.679 0.979 0.239 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.216
19 1.243 2.945 0.010 4.199
20 1.246 2.941 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.962 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.198 0.006 3.178
29 0.960 2.245 0.014 3.218
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508475. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 291.773
User time (sec): 286.195
System time (sec): 5.578
Elapsed time (sec): 292.037
Maximum memory used (kb): 2917532.
Average memory used (kb): N/A
Minor page faults: 231899
Major page faults: 0
Voluntary context switches: 3788