./iterations/neb0_image01_iter45_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 04:05:29
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 38 1.10 37 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 0.600 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 1.65 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 1.50 18 1.63 25 1.75
10 0.187 0.437 0.701- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.589 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.386- 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 1.73 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.348 0.577 0.601- 33 0.98 7 1.65
18 0.280 0.519 0.517- 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 0.380- 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 1.76 11 1.76
26 0.204 0.398 0.408- 49 1.02 48 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 15 1.76 16 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- 71 1.02 72 1.02 15 1.73
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 0.486 0.392- 3 1.10
38 0.442 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 0.316- 20 0.98
42 0.228 0.567 0.639- 9 1.50
43 0.200 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 0.385- 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 0.574 0.516 0.522- 5 1.10
57 0.601 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 0.819 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 1.50
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)
0.358228730 0.546539070 0.413994990
0.353551980 0.434864330 0.559417000
0.451065660 0.477053130 0.395191600
0.632594750 0.645999650 0.348978440
0.600491020 0.551715370 0.501331810
0.645210500 0.751507140 0.502656100
0.334827010 0.520126030 0.524705690
0.419895930 0.557334320 0.409776830
0.229457570 0.522960440 0.558734790
0.187410010 0.436502540 0.700524980
0.210292560 0.377024410 0.517985660
0.589486080 0.583469770 0.386307580
0.626967840 0.734473360 0.385537900
0.584041580 0.458642480 0.246238200
0.553052910 0.324316050 0.312855520
0.651231430 0.355379760 0.314515270
0.347950360 0.576859750 0.600555940
0.279744370 0.518740030 0.517392540
0.432840140 0.591901740 0.508886190
0.433184710 0.608937940 0.327101310
0.539117650 0.618751790 0.380398720
0.590411380 0.518922540 0.319321050
0.572129770 0.749306980 0.374147970
0.654674300 0.783889240 0.315596870
0.209808450 0.444803940 0.592962670
0.204227870 0.398109470 0.407504500
0.136971790 0.475562850 0.720707050
0.596410480 0.380509890 0.289243730
0.692155090 0.401483380 0.263481440
0.528980820 0.281050920 0.225639860
0.348222510 0.510768750 0.361742600
0.342624120 0.594852170 0.396855230
0.377885210 0.595028890 0.591245090
0.344917840 0.396261940 0.510080160
0.337865820 0.420899080 0.623072030
0.389884050 0.433563560 0.569472310
0.487194310 0.486402360 0.392266180
0.441538910 0.452654700 0.332236240
0.444804180 0.441565490 0.449756950
0.463457160 0.607123120 0.515120050
0.465156790 0.612189710 0.315894100
0.227691070 0.567098350 0.639134840
0.200417100 0.550969850 0.487187760
0.180678710 0.363391250 0.714800860
0.218968560 0.465636230 0.766573430
0.253568400 0.340386500 0.523865330
0.172651850 0.332481690 0.544698530
0.231260240 0.412816090 0.371551750
0.176263820 0.421637200 0.385447490
0.136159200 0.525169140 0.735740100
0.108894350 0.461682520 0.687422970
0.665982440 0.627588350 0.367682310
0.631817290 0.646834270 0.275334160
0.541152530 0.667814820 0.375815070
0.632602200 0.525155730 0.504239500
0.574380880 0.516199530 0.521710740
0.601365900 0.592313130 0.550815590
0.639969420 0.804277180 0.520868110
0.680795150 0.740077640 0.512032850
0.626222240 0.720957240 0.550397320
0.561795430 0.795192770 0.371064240
0.672711210 0.819464270 0.340577270
0.536343270 0.456626900 0.217536740
0.613157500 0.474786430 0.168661770
0.572898540 0.273448230 0.373830900
0.516166600 0.361910150 0.356062620
0.660366050 0.361433710 0.412168470
0.654975250 0.283916660 0.286498030
0.705437530 0.442276070 0.293639020
0.695091550 0.404446710 0.196104070
0.506711980 0.304313730 0.184893810
0.546462350 0.245585790 0.191762900
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)
0.35822873 0.54653907 0.41399499
0.35355198 0.43486433 0.55941700
0.45106566 0.47705313 0.39519160
0.63259475 0.64599965 0.34897844
0.60049102 0.55171537 0.50133181
0.64521050 0.75150714 0.50265610
0.33482701 0.52012603 0.52470569
0.41989593 0.55733432 0.40977683
0.22945757 0.52296044 0.55873479
0.18741001 0.43650254 0.70052498
0.21029256 0.37702441 0.51798566
0.58948608 0.58346977 0.38630758
0.62696784 0.73447336 0.38553790
0.58404158 0.45864248 0.24623820
0.55305291 0.32431605 0.31285552
0.65123143 0.35537976 0.31451527
0.34795036 0.57685975 0.60055594
0.27974437 0.51874003 0.51739254
0.43284014 0.59190174 0.50888619
0.43318471 0.60893794 0.32710131
0.53911765 0.61875179 0.38039872
0.59041138 0.51892254 0.31932105
0.57212977 0.74930698 0.37414797
0.65467430 0.78388924 0.31559687
0.20980845 0.44480394 0.59296267
0.20422787 0.39810947 0.40750450
0.13697179 0.47556285 0.72070705
0.59641048 0.38050989 0.28924373
0.69215509 0.40148338 0.26348144
0.52898082 0.28105092 0.22563986
0.34822251 0.51076875 0.36174260
0.34262412 0.59485217 0.39685523
0.37788521 0.59502889 0.59124509
0.34491784 0.39626194 0.51008016
0.33786582 0.42089908 0.62307203
0.38988405 0.43356356 0.56947231
0.48719431 0.48640236 0.39226618
0.44153891 0.45265470 0.33223624
0.44480418 0.44156549 0.44975695
0.46345716 0.60712312 0.51512005
0.46515679 0.61218971 0.31589410
0.22769107 0.56709835 0.63913484
0.20041710 0.55096985 0.48718776
0.18067871 0.36339125 0.71480086
0.21896856 0.46563623 0.76657343
0.25356840 0.34038650 0.52386533
0.17265185 0.33248169 0.54469853
0.23126024 0.41281609 0.37155175
0.17626382 0.42163720 0.38544749
0.13615920 0.52516914 0.73574010
0.10889435 0.46168252 0.68742297
0.66598244 0.62758835 0.36768231
0.63181729 0.64683427 0.27533416
0.54115253 0.66781482 0.37581507
0.63260220 0.52515573 0.50423950
0.57438088 0.51619953 0.52171074
0.60136590 0.59231313 0.55081559
0.63996942 0.80427718 0.52086811
0.68079515 0.74007764 0.51203285
0.62622224 0.72095724 0.55039732
0.56179543 0.79519277 0.37106424
0.67271121 0.81946427 0.34057727
0.53634327 0.45662690 0.21753674
0.61315750 0.47478643 0.16866177
0.57289854 0.27344823 0.37383090
0.51616660 0.36191015 0.35606262
0.66036605 0.36143371 0.41216847
0.65497525 0.28391666 0.28649803
0.70543753 0.44227607 0.29363902
0.69509155 0.40444671 0.19610407
0.50671198 0.30431373 0.18489381
0.54646235 0.24558579 0.19176290
position of ions in cartesian coordinates (Angst):
10.74686190 10.93078140 6.20992485
10.60655940 8.69728660 8.39125500
13.53196980 9.54106260 5.92787400
18.97784250 12.91999300 5.23467660
18.01473060 11.03430740 7.51997715
19.35631500 15.03014280 7.53984150
10.04481030 10.40252060 7.87058535
12.59687790 11.14668640 6.14665245
6.88372710 10.45920880 8.38102185
5.62230030 8.73005080 10.50787470
6.30877680 7.54048820 7.76978490
17.68458240 11.66939540 5.79461370
18.80903520 14.68946720 5.78306850
17.52124740 9.17284960 3.69357300
16.59158730 6.48632100 4.69283280
19.53694290 7.10759520 4.71772905
10.43851080 11.53719500 9.00833910
8.39233110 10.37480060 7.76088810
12.98520420 11.83803480 7.63329285
12.99554130 12.17875880 4.90651965
16.17352950 12.37503580 5.70598080
17.71234140 10.37845080 4.78981575
17.16389310 14.98613960 5.61221955
19.64022900 15.67778480 4.73395305
6.29425350 8.89607880 8.89444005
6.12683610 7.96218940 6.11256750
4.10915370 9.51125700 10.81060575
17.89231440 7.61019780 4.33865595
20.76465270 8.02966760 3.95222160
15.86942460 5.62101840 3.38459790
10.44667530 10.21537500 5.42613900
10.27872360 11.89704340 5.95282845
11.33655630 11.90057780 8.86867635
10.34753520 7.92523880 7.65120240
10.13597460 8.41798160 9.34608045
11.69652150 8.67127120 8.54208465
14.61582930 9.72804720 5.88399270
13.24616730 9.05309400 4.98354360
13.34412540 8.83130980 6.74635425
13.90371480 12.14246240 7.72680075
13.95470370 12.24379420 4.73841150
6.83073210 11.34196700 9.58702260
6.01251300 11.01939700 7.30781640
5.42036130 7.26782500 10.72201290
6.56905680 9.31272460 11.49860145
7.60705200 6.80773000 7.85797995
5.17955550 6.64963380 8.17047795
6.93780720 8.25632180 5.57327625
5.28791460 8.43274400 5.78171235
4.08477600 10.50338280 11.03610150
3.26683050 9.23365040 10.31134455
19.97947320 12.55176700 5.51523465
18.95451870 12.93668540 4.13001240
16.23457590 13.35629640 5.63722605
18.97806600 10.50311460 7.56359250
17.23142640 10.32399060 7.82566110
18.04097700 11.84626260 8.26223385
19.19908260 16.08554360 7.81302165
20.42385450 14.80155280 7.68049275
18.78666720 14.41914480 8.25595980
16.85386290 15.90385540 5.56596360
20.18133630 16.38928540 5.10865905
16.09029810 9.13253800 3.26305110
18.39472500 9.49572860 2.52992655
17.18695620 5.46896460 5.60746350
15.48499800 7.23820300 5.34093930
19.81098150 7.22867420 6.18252705
19.64925750 5.67833320 4.29747045
21.16312590 8.84552140 4.40458530
20.85274650 8.08893420 2.94156105
15.20135940 6.08627460 2.77340715
16.39387050 4.91171580 2.87644350
--------------------------------------------------------------------------------------------------------
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 4240 (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) : 0.1509562E+04 (-0.4351455E+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 = 15406.51609887
-Hartree energ DENC = -20924.92593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78766004
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00279547
eigenvalues EBANDS = -1041.66264684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.56233185 eV
energy without entropy = 1509.56512732 energy(sigma->0) = 1509.56326367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256613E+04 (-0.1178789E+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 = 15406.51609887
-Hartree energ DENC = -20924.92593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78766004
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03751192
eigenvalues EBANDS = -2298.31557036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.94971571 eV
energy without entropy = 252.91220379 energy(sigma->0) = 252.93721174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080992E+03 (-0.6042297E+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 = 15406.51609887
-Hartree energ DENC = -20924.92593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78766004
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01871068
eigenvalues EBANDS = -2906.39597543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.14949059 eV
energy without entropy = -355.16820127 energy(sigma->0) = -355.15572748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7811860E+02 (-0.7779326E+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 = 15406.51609887
-Hartree energ DENC = -20924.92593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78766004
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03348188
eigenvalues EBANDS = -2984.52934345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26808741 eV
energy without entropy = -433.30156929 energy(sigma->0) = -433.27924803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840699E+01 (-0.1837678E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2899076 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -20924.92593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78766004
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03390192
eigenvalues EBANDS = -2986.37046224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10878616 eV
energy without entropy = -435.14268808 energy(sigma->0) = -435.12008680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590974E+02 (-0.1491608E+02)
number of electron 184.0000035 magnetization
augmentation part 6.4047162 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21194E+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 = 15406.51609887
-Hartree energ DENC = -21351.28430395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11747660
PAW double counting = 10127.18142361 -9981.69035209
entropy T*S EENTRO = 0.03989135
eigenvalues EBANDS = -2534.32098152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19904154 eV
energy without entropy = -389.23893289 energy(sigma->0) = -389.21233865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3458617E+01 (-0.1248431E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1093822 magnetization
Broyden mixing:
rms(total) = 0.10373E+01 rms(broyden)= 0.10371E+01
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21491.17380559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32342573
PAW double counting = 15046.14482429 -14901.38558875
entropy T*S EENTRO = 0.04520010
eigenvalues EBANDS = -2398.45228512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74042489 eV
energy without entropy = -385.78562499 energy(sigma->0) = -385.75549159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1419413E+01 (-0.1995396E+00)
number of electron 184.0000036 magnetization
augmentation part 6.2054846 magnetization
Broyden mixing:
rms(total) = 0.42583E+00 rms(broyden)= 0.42575E+00
rms(prec ) = 0.44507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.2794 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21562.78477660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29452937
PAW double counting = 17258.14573294 -17113.60562601
entropy T*S EENTRO = 0.04673937
eigenvalues EBANDS = -2329.17541499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32101146 eV
energy without entropy = -384.36775084 energy(sigma->0) = -384.33659125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5360817E+00 (-0.1282743E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1755002 magnetization
Broyden mixing:
rms(total) = 0.10175E+00 rms(broyden)= 0.10162E+00
rms(prec ) = 0.12062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
2.3198 1.0579 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21644.06647547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49920817
PAW double counting = 18924.11623485 -18779.88158310
entropy T*S EENTRO = 0.01227474
eigenvalues EBANDS = -2251.22239339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78492975 eV
energy without entropy = -383.79720449 energy(sigma->0) = -383.78902133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5472311E-01 (-0.1016458E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1653514 magnetization
Broyden mixing:
rms(total) = 0.76732E-01 rms(broyden)= 0.76706E-01
rms(prec ) = 0.93248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
2.2458 1.3873 0.9195 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21662.28955294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01731108
PAW double counting = 19009.40791772 -18865.14234549
entropy T*S EENTRO = 0.01625288
eigenvalues EBANDS = -2233.49759436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73020665 eV
energy without entropy = -383.74645953 energy(sigma->0) = -383.73562427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3986310E-01 (-0.7791709E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1667019 magnetization
Broyden mixing:
rms(total) = 0.52426E-01 rms(broyden)= 0.52319E-01
rms(prec ) = 0.67254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.1697 1.6744 1.2014 1.2014 0.9528 0.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21679.92335190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29612808
PAW double counting = 18987.59340841 -18843.24893198
entropy T*S EENTRO = 0.03745611
eigenvalues EBANDS = -2216.20285673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69034355 eV
energy without entropy = -383.72779967 energy(sigma->0) = -383.70282892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1290739E-01 (-0.1045224E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1649171 magnetization
Broyden mixing:
rms(total) = 0.83851E-01 rms(broyden)= 0.83599E-01
rms(prec ) = 0.94953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.1144 2.1144 1.1071 1.1071 0.7717 0.7717 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21693.51447477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54648973
PAW double counting = 18986.63126331 -18842.25608557
entropy T*S EENTRO = 0.04006185
eigenvalues EBANDS = -2202.88249518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67743616 eV
energy without entropy = -383.71749801 energy(sigma->0) = -383.69079011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1073217E-01 (-0.8753840E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1625140 magnetization
Broyden mixing:
rms(total) = 0.37321E-01 rms(broyden)= 0.37028E-01
rms(prec ) = 0.48028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.2877 2.2877 1.1009 1.1009 0.9000 0.9000 0.7994 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21698.25212151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62666505
PAW double counting = 18983.01017346 -18838.62339096
entropy T*S EENTRO = 0.03920909
eigenvalues EBANDS = -2198.22504359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66670399 eV
energy without entropy = -383.70591308 energy(sigma->0) = -383.67977369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1173003E-02 (-0.9201800E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1613471 magnetization
Broyden mixing:
rms(total) = 0.28226E-01 rms(broyden)= 0.28162E-01
rms(prec ) = 0.38506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
3.0387 2.5687 0.9982 0.9982 1.1521 1.1521 1.1211 0.6443 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21708.11911620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77045826
PAW double counting = 18971.27468386 -18826.86622394
entropy T*S EENTRO = 0.04017787
eigenvalues EBANDS = -2188.52331531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66553099 eV
energy without entropy = -383.70570886 energy(sigma->0) = -383.67892361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6160387E-02 (-0.6594517E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1589809 magnetization
Broyden mixing:
rms(total) = 0.66988E-01 rms(broyden)= 0.66786E-01
rms(prec ) = 0.75829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.8114 2.6812 1.0194 1.0194 1.1208 1.1208 0.9781 0.8331 0.3105 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21727.56709468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04503587
PAW double counting = 18953.07820612 -18808.64130184
entropy T*S EENTRO = 0.03874678
eigenvalues EBANDS = -2169.38308810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67169138 eV
energy without entropy = -383.71043816 energy(sigma->0) = -383.68460697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4012664E-02 (-0.2275626E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1579580 magnetization
Broyden mixing:
rms(total) = 0.26857E-01 rms(broyden)= 0.26786E-01
rms(prec ) = 0.32306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
3.2170 2.5276 1.1850 1.1850 0.9399 0.9399 1.0171 0.8804 0.4560 0.3085
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21727.81522185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04876633
PAW double counting = 18953.29173800 -18808.85715174
entropy T*S EENTRO = 0.03807118
eigenvalues EBANDS = -2169.13168509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66767871 eV
energy without entropy = -383.70574989 energy(sigma->0) = -383.68036910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6034477E-02 (-0.2086921E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1577939 magnetization
Broyden mixing:
rms(total) = 0.15996E-01 rms(broyden)= 0.15960E-01
rms(prec ) = 0.20462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
3.5452 2.5084 1.1047 1.1047 1.2185 1.2185 1.0967 0.8975 0.8975 0.6452
0.3080 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21732.66064764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09033992
PAW double counting = 18945.98636175 -18801.54573198
entropy T*S EENTRO = 0.03811264
eigenvalues EBANDS = -2164.33995234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67371319 eV
energy without entropy = -383.71182583 energy(sigma->0) = -383.68641740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1270263E-01 (-0.3276664E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1581261 magnetization
Broyden mixing:
rms(total) = 0.19579E-01 rms(broyden)= 0.19563E-01
rms(prec ) = 0.22659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
4.9541 2.5567 2.1827 1.4022 0.9931 0.9931 1.0892 1.0892 0.8544 0.8544
0.6465 0.3095 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21739.41699309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12504833
PAW double counting = 18934.24371674 -18789.79701339
entropy T*S EENTRO = 0.03783151
eigenvalues EBANDS = -2157.63681038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68641582 eV
energy without entropy = -383.72424733 energy(sigma->0) = -383.69902633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1214334E-01 (-0.3601320E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1583095 magnetization
Broyden mixing:
rms(total) = 0.11991E-01 rms(broyden)= 0.11893E-01
rms(prec ) = 0.13286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
5.3364 2.6117 2.3462 1.0704 1.0704 1.3440 1.1327 1.1327 0.9062 0.9062
0.8418 0.5641 0.3095 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21746.60379884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15910394
PAW double counting = 18924.65587888 -18780.20589921
entropy T*S EENTRO = 0.03932588
eigenvalues EBANDS = -2150.50097428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69855917 eV
energy without entropy = -383.73788505 energy(sigma->0) = -383.71166779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4906164E-02 (-0.1843464E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1577161 magnetization
Broyden mixing:
rms(total) = 0.11339E-01 rms(broyden)= 0.11313E-01
rms(prec ) = 0.12587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
5.4358 2.5826 2.4095 1.0873 1.0873 1.3442 1.1346 1.1346 0.9417 0.9417
0.7589 0.5195 0.5195 0.3094 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21748.03650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16705238
PAW double counting = 18926.75544107 -18782.30821332
entropy T*S EENTRO = 0.03984144
eigenvalues EBANDS = -2149.07889050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70346533 eV
energy without entropy = -383.74330677 energy(sigma->0) = -383.71674581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2392038E-02 (-0.2212738E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1573400 magnetization
Broyden mixing:
rms(total) = 0.89323E-02 rms(broyden)= 0.89312E-02
rms(prec ) = 0.10022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
5.9946 2.7667 2.5595 1.2994 1.2994 1.1145 1.1145 1.1799 1.0365 1.0365
0.8220 0.8220 0.6937 0.5840 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21748.42316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16642377
PAW double counting = 18929.29268544 -18784.84591333
entropy T*S EENTRO = 0.03978220
eigenvalues EBANDS = -2148.69347859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70585737 eV
energy without entropy = -383.74563956 energy(sigma->0) = -383.71911810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4713212E-02 (-0.3165741E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1574121 magnetization
Broyden mixing:
rms(total) = 0.34901E-02 rms(broyden)= 0.34735E-02
rms(prec ) = 0.40936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
7.0734 3.1494 2.3626 1.9217 1.3615 1.3615 1.0713 1.0713 1.1010 1.1010
0.8324 0.8324 0.7555 0.7555 0.5906 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21749.41827438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16299766
PAW double counting = 18933.34267754 -18788.89613361
entropy T*S EENTRO = 0.03954429
eigenvalues EBANDS = -2147.69918653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71057058 eV
energy without entropy = -383.75011487 energy(sigma->0) = -383.72375201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3847855E-02 (-0.2602071E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1572836 magnetization
Broyden mixing:
rms(total) = 0.21798E-02 rms(broyden)= 0.21596E-02
rms(prec ) = 0.23962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
7.5001 3.4395 2.3047 2.3047 1.0736 1.0736 1.3127 1.3127 1.1672 1.1672
0.8720 0.8720 0.8930 0.8930 0.6672 0.6096 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.03999003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15632933
PAW double counting = 18934.86653744 -18790.41922806
entropy T*S EENTRO = 0.03940544
eigenvalues EBANDS = -2147.07527701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71441844 eV
energy without entropy = -383.75382387 energy(sigma->0) = -383.72755358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1267152E-02 (-0.6218909E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1572033 magnetization
Broyden mixing:
rms(total) = 0.15615E-02 rms(broyden)= 0.15597E-02
rms(prec ) = 0.17219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
7.7521 3.8550 2.2852 2.2852 1.9250 1.0939 1.0939 1.2324 1.2324 1.1528
1.1528 0.8613 0.8613 0.8806 0.7764 0.7764 0.5958 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.16569463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15365862
PAW double counting = 18934.55587874 -18790.10831558
entropy T*S EENTRO = 0.03947752
eigenvalues EBANDS = -2146.94849472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71568559 eV
energy without entropy = -383.75516311 energy(sigma->0) = -383.72884476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1086133E-02 (-0.5979459E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1571739 magnetization
Broyden mixing:
rms(total) = 0.13437E-02 rms(broyden)= 0.13424E-02
rms(prec ) = 0.14559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
7.9241 4.1058 2.4185 2.4185 1.6252 1.0644 1.0644 1.3448 1.3448 1.1874
1.1874 1.0030 1.0030 0.8804 0.8804 0.7130 0.7130 0.5982 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.18374498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15041387
PAW double counting = 18933.98937663 -18789.54162037
entropy T*S EENTRO = 0.03944671
eigenvalues EBANDS = -2146.92844804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71677172 eV
energy without entropy = -383.75621843 energy(sigma->0) = -383.72992062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3317191E-03 (-0.1608638E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1572393 magnetization
Broyden mixing:
rms(total) = 0.11279E-02 rms(broyden)= 0.11254E-02
rms(prec ) = 0.12556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
8.0383 4.4386 2.4531 2.4531 1.9597 1.9597 1.0845 1.0845 1.1597 1.1597
1.0971 1.0971 1.0161 0.8661 0.8661 0.7692 0.7692 0.6951 0.5966 0.3094
0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.19087138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14950393
PAW double counting = 18934.00568133 -18789.55778188
entropy T*S EENTRO = 0.03937331
eigenvalues EBANDS = -2146.92081321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71710344 eV
energy without entropy = -383.75647675 energy(sigma->0) = -383.73022788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2328298E-03 (-0.9465845E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1572513 magnetization
Broyden mixing:
rms(total) = 0.69403E-03 rms(broyden)= 0.69343E-03
rms(prec ) = 0.78800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
8.2617 5.0482 2.4439 2.4439 2.2446 2.2446 1.0959 1.0959 1.1413 1.1413
1.1781 1.1781 0.9938 0.9938 0.9644 0.8574 0.8574 0.7488 0.7488 0.5973
0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.19453853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14889390
PAW double counting = 18934.12408208 -18789.67626065
entropy T*S EENTRO = 0.03938074
eigenvalues EBANDS = -2146.91669827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71733627 eV
energy without entropy = -383.75671701 energy(sigma->0) = -383.73046318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2007216E-03 (-0.9454992E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1572883 magnetization
Broyden mixing:
rms(total) = 0.30174E-03 rms(broyden)= 0.29963E-03
rms(prec ) = 0.33612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
8.4536 5.4801 2.7990 2.3317 2.0225 1.6912 1.6912 1.2847 1.2847 1.0975
1.0975 1.1162 1.1162 0.8548 0.8548 0.9418 0.9418 0.8239 0.8239 0.7394
0.5975 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.19093517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14843343
PAW double counting = 18933.87626028 -18789.42829253
entropy T*S EENTRO = 0.03939191
eigenvalues EBANDS = -2146.92019937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71753699 eV
energy without entropy = -383.75692890 energy(sigma->0) = -383.73066763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4752619E-04 (-0.2317611E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1572951 magnetization
Broyden mixing:
rms(total) = 0.25252E-03 rms(broyden)= 0.25209E-03
rms(prec ) = 0.27451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
8.5335 5.6513 2.9344 2.3335 2.0052 2.0052 1.9435 1.3014 1.3014 1.0941
1.0941 1.0925 1.0925 0.9566 0.9566 0.8600 0.8600 0.9113 0.9113 0.7355
0.7355 0.5971 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.19114547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14843588
PAW double counting = 18933.95810039 -18789.51010430
entropy T*S EENTRO = 0.03939378
eigenvalues EBANDS = -2146.92006925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71758452 eV
energy without entropy = -383.75697829 energy(sigma->0) = -383.73071578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4467138E-04 (-0.1572052E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1572753 magnetization
Broyden mixing:
rms(total) = 0.16425E-03 rms(broyden)= 0.16386E-03
rms(prec ) = 0.18052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.6255 5.8780 3.2412 2.5384 2.2107 2.2107 1.4599 1.4599 1.2778 1.2778
1.0995 1.0995 1.1698 1.1698 0.9938 0.9225 0.9225 0.8371 0.8371 0.8470
0.7657 0.7657 0.5973 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.20117795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14877658
PAW double counting = 18934.05263073 -18789.60468946
entropy T*S EENTRO = 0.03940262
eigenvalues EBANDS = -2146.91037618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71762919 eV
energy without entropy = -383.75703181 energy(sigma->0) = -383.73076340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2565518E-04 (-0.1012281E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1572654 magnetization
Broyden mixing:
rms(total) = 0.97066E-04 rms(broyden)= 0.96970E-04
rms(prec ) = 0.10785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
8.6844 5.9995 3.4154 2.5131 2.0491 2.0491 1.8850 1.8850 1.3082 1.3082
1.0953 1.0953 1.1497 1.1497 1.1207 0.9282 0.9282 0.8450 0.8450 0.8341
0.7697 0.7697 0.7484 0.5973 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.20510871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14881268
PAW double counting = 18933.97622774 -18789.52829406
entropy T*S EENTRO = 0.03940087
eigenvalues EBANDS = -2146.90649783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71765484 eV
energy without entropy = -383.75705572 energy(sigma->0) = -383.73078847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1303665E-04 (-0.5153773E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1572627 magnetization
Broyden mixing:
rms(total) = 0.10604E-03 rms(broyden)= 0.10579E-03
rms(prec ) = 0.11528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
8.6976 6.3186 3.6608 2.5992 2.4270 2.4270 1.9568 1.2857 1.2857 1.0929
1.0929 1.1992 1.1992 1.2827 1.2827 1.0541 1.0541 0.8555 0.8555 0.8897
0.8897 0.7753 0.7660 0.7660 0.5973 0.3094 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.20675096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14882292
PAW double counting = 18933.94565218 -18789.49773333
entropy T*S EENTRO = 0.03939650
eigenvalues EBANDS = -2146.90485965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71766788 eV
energy without entropy = -383.75706438 energy(sigma->0) = -383.73080005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9313459E-05 (-0.3193696E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1572627 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15406.51609887
-Hartree energ DENC = -21750.20966853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14888758
PAW double counting = 18933.96360872 -18789.51569786
entropy T*S EENTRO = 0.03939653
eigenvalues EBANDS = -2146.90200809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71767719 eV
energy without entropy = -383.75707372 energy(sigma->0) = -383.73080937
--------------------------------------------------------------------------------------------------------
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 -57.2947 2 -57.3042 3 -57.4217 4 -57.9477 5 -57.8605
6 -58.2679 7 -92.9547 8 -93.0059 9 -93.1350 10 -92.9420
11 -92.9104 12 -93.5607 13 -93.8357 14 -93.4048 15 -92.9996
16 -93.1689 17 -79.2635 18 -79.7277 19 -79.9466 20 -79.5761
21 -80.0133 22 -80.1219 23 -80.7761 24 -80.5221 25 -72.0841
26 -72.2917 27 -72.4529 28 -72.1798 29 -72.6992 30 -72.3273
31 -41.3936 32 -41.3106 33 -43.3546 34 -41.1196 35 -41.0818
36 -41.1414 37 -41.2464 38 -41.2241 39 -41.2254 40 -44.2634
41 -43.7867 42 -39.9025 43 -39.8154 44 -39.9629 45 -39.9554
46 -39.8750 47 -39.9248 48 -42.9990 49 -43.0212 50 -43.1319
51 -43.1492 52 -42.0469 53 -41.9689 54 -43.9075 55 -41.6562
56 -41.6190 57 -41.6965 58 -42.0847 59 -42.0558 60 -42.0322
61 -45.0911 62 -44.9445 63 -40.1452 64 -40.1416 65 -40.0911
66 -40.0613 67 -40.0948 68 -40.0939 69 -43.4438 70 -43.3972
71 -43.0527 72 -43.0663
E-fermi : -5.3018 XC(G=0): -1.0345 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3040 2.00000
2 -24.7796 2.00000
3 -24.5314 2.00000
4 -24.4450 2.00000
5 -24.0208 2.00000
6 -24.0083 2.00000
7 -23.8344 2.00000
8 -23.4863 2.00000
9 -20.8659 2.00000
10 -20.6163 2.00000
11 -20.4881 2.00000
12 -20.4393 2.00000
13 -19.8157 2.00000
14 -19.6390 2.00000
15 -17.5570 2.00000
16 -17.0862 2.00000
17 -16.8533 2.00000
18 -16.6830 2.00000
19 -16.3694 2.00000
20 -16.0497 2.00000
21 -14.1119 2.00000
22 -13.7110 2.00000
23 -13.5292 2.00000
24 -13.0234 2.00000
25 -12.8687 2.00000
26 -12.8503 2.00000
27 -12.7950 2.00000
28 -12.5683 2.00000
29 -12.2357 2.00000
30 -12.0202 2.00000
31 -11.8377 2.00000
32 -11.8185 2.00000
33 -11.5849 2.00000
34 -11.4955 2.00000
35 -11.4856 2.00000
36 -11.4158 2.00000
37 -10.8881 2.00000
38 -10.5102 2.00000
39 -10.4728 2.00000
40 -10.3195 2.00000
41 -10.1165 2.00000
42 -9.9917 2.00000
43 -9.8523 2.00000
44 -9.8017 2.00000
45 -9.7209 2.00000
46 -9.7191 2.00000
47 -9.6586 2.00000
48 -9.6223 2.00000
49 -9.4756 2.00000
50 -9.4441 2.00000
51 -9.3892 2.00000
52 -9.2585 2.00000
53 -9.1762 2.00000
54 -9.0967 2.00000
55 -9.0464 2.00000
56 -8.9682 2.00000
57 -8.8628 2.00000
58 -8.8053 2.00000
59 -8.7575 2.00000
60 -8.5691 2.00000
61 -8.5361 2.00000
62 -8.4859 2.00000
63 -8.3658 2.00000
64 -8.2650 2.00000
65 -8.2537 2.00000
66 -8.1707 2.00000
67 -8.0774 2.00000
68 -7.8985 2.00000
69 -7.8454 2.00000
70 -7.7041 2.00000
71 -7.5822 2.00000
72 -7.5213 2.00000
73 -7.4840 2.00000
74 -7.4180 2.00000
75 -7.4116 2.00000
76 -7.2393 2.00000
77 -7.1542 2.00000
78 -7.1402 2.00000
79 -7.0072 2.00000
80 -6.9999 2.00000
81 -6.7931 2.00000
82 -6.6240 2.00000
83 -6.5400 2.00000
84 -6.3975 2.00000
85 -6.3103 2.00000
86 -6.2579 2.00000
87 -6.1741 2.00000
88 -5.8162 2.00167
89 -5.7910 2.00294
90 -5.5073 2.05549
91 -5.4899 2.03559
92 -5.4375 1.90431
93 -1.0481 -0.00000
94 -0.6135 -0.00000
95 -0.4610 -0.00000
96 -0.3682 -0.00000
97 -0.3350 -0.00000
98 -0.2102 -0.00000
99 -0.1189 -0.00000
100 0.0860 0.00000
101 0.1322 0.00000
102 0.1490 0.00000
103 0.1965 0.00000
104 0.2829 0.00000
105 0.3378 0.00000
106 0.3747 0.00000
107 0.4240 0.00000
108 0.4484 0.00000
109 0.4868 0.00000
110 0.5174 0.00000
111 0.5402 0.00000
112 0.6043 0.00000
113 0.6222 0.00000
114 0.6421 0.00000
115 0.7234 0.00000
116 0.7339 0.00000
117 0.7443 0.00000
118 0.7826 0.00000
119 0.8127 0.00000
120 0.8742 0.00000
121 0.8984 0.00000
122 0.9267 0.00000
123 0.9453 0.00000
124 0.9746 0.00000
125 1.0006 0.00000
126 1.0306 0.00000
127 1.0444 0.00000
128 1.0723 0.00000
129 1.0896 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 13.513 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.513 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 -18.605 -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
7.258 -3.075 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.075 1.328 -0.043 0.140 0.081 -0.004 0.015 0.009
0.059 -0.043 1.593 -0.001 -0.000 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.596 -0.005 0.005 0.129 0.003
-0.109 0.081 -0.000 -0.005 1.596 -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 4856.11030 5107.39334 5443.00005 2073.28270 919.60927 -2145.30446
Hartree 6623.33404 7178.04563 7948.83013 1798.01235 749.90487 -1964.65013
E(xc) -723.02025 -723.73057 -724.90774 0.69323 0.41275 -0.18412
Local -13413.60940-14262.11964-15428.48928 -3844.17123 -1642.70849 4114.79087
n-local -64.85593 -63.06239 -66.77934 0.72014 0.49535 0.44296
augment 8.16683 9.81737 13.59678 -1.46531 -1.07261 -0.19107
Kinetic 2689.12992 2729.70495 2790.16395 -27.00217 -26.45607 -5.02725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9817427 -11.1885633 -11.8227029 0.0697048 0.1850639 -0.1232011
in kB -2.1329863 -1.9917847 -2.1046741 0.0124088 0.0329450 -0.0219322
external PRESSURE = -2.0764817 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.271E+02 0.114E+03 -.106E+03 0.265E+02 -.111E+03 -.144E+01 0.660E+00 -.303E+01 0.356E-04 -.305E-04 -.110E-03
-.667E+01 0.156E+03 -.726E+02 0.555E+01 -.153E+03 0.717E+02 0.113E+01 -.287E+01 0.878E+00 0.182E-03 -.118E-03 0.160E-04
0.548E+01 0.128E+03 0.258E+02 -.707E+01 -.125E+03 -.253E+02 0.160E+01 -.254E+01 -.504E+00 -.232E-04 -.108E-03 -.221E-04
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0.294E+02 0.299E+02 0.104E+01 -.257E+02 -.311E+02 -.111E+01 -.386E+01 0.114E+01 0.327E-01 0.166E-03 0.116E-04 0.158E-04
0.581E+02 0.204E+02 0.484E+02 -.583E+02 -.233E+02 -.495E+02 0.182E+00 0.287E+01 0.115E+01 0.221E-04 -.247E-04 -.253E-04
0.170E+03 -.138E+03 -.223E+02 -.172E+03 0.140E+03 0.231E+02 0.210E+01 -.217E+01 -.812E+00 0.178E-03 0.189E-03 -.382E-03
0.576E+02 0.713E+02 -.137E+03 -.572E+02 -.723E+02 0.139E+03 -.423E+00 0.944E+00 -.230E+01 0.620E-03 -.367E-03 0.892E-04
0.850E+02 0.179E+03 0.147E+01 -.849E+02 -.181E+03 -.252E+01 -.644E-01 0.211E+01 0.105E+01 -.264E-04 -.124E-03 -.964E-03
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0.253E+02 0.138E+03 -.661E+02 -.270E+02 -.139E+03 0.677E+02 0.158E+01 0.884E+00 -.180E+01 -.767E-04 -.429E-04 -.165E-03
-.143E+03 0.153E+03 -.509E+02 0.144E+03 -.154E+03 0.519E+02 -.196E+01 0.102E+01 -.910E+00 -.143E-03 0.728E-04 -.693E-05
0.844E+02 -.197E+03 -.273E+03 -.111E+03 0.205E+03 0.300E+03 0.267E+02 -.762E+01 -.265E+02 0.168E-03 0.482E-04 0.116E-03
0.164E+03 -.644E+02 0.686E+02 -.164E+03 0.628E+02 -.830E+02 0.811E+00 0.164E+01 0.144E+02 0.167E-03 0.775E-05 -.389E-03
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0.122E+03 -.204E+03 0.251E+03 -.153E+03 0.221E+03 -.268E+03 0.306E+02 -.168E+02 0.164E+02 -.322E-04 0.335E-05 -.201E-03
0.115E+03 -.818E+02 0.866E+01 -.143E+03 0.590E+02 -.768E+01 0.280E+02 0.228E+02 -.991E+00 -.125E-03 -.480E-04 -.100E-03
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0.118E+03 -.230E+03 0.277E+02 -.133E+03 0.200E+03 -.296E+02 0.145E+02 0.303E+02 0.198E+01 -.729E-04 0.799E-04 -.348E-04
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0.126E+03 0.525E+02 -.523E+02 -.125E+03 -.534E+02 0.527E+02 -.559E+00 0.935E+00 -.340E+00 0.342E-03 -.275E-03 -.747E-03
0.138E+03 0.104E+03 0.162E+03 -.139E+03 -.119E+03 -.160E+03 0.133E+01 0.150E+02 -.138E+01 -.437E-04 -.316E-03 -.478E-03
0.189E+03 -.199E+02 -.107E+03 -.185E+03 0.110E+02 0.118E+03 -.418E+01 0.893E+01 -.111E+02 0.201E-05 0.918E-04 -.179E-03
-.710E+02 0.127E+03 0.339E+02 0.713E+02 -.128E+03 -.345E+02 -.734E-01 0.938E+00 0.583E+00 -.120E-03 -.439E-04 -.103E-03
-.250E+03 0.570E+02 0.561E+02 0.254E+03 -.683E+02 -.510E+02 -.322E+01 0.113E+02 -.518E+01 -.118E-03 -.188E-04 0.161E-04
0.633E+02 0.180E+03 0.833E+02 -.689E+02 -.185E+03 -.701E+02 0.569E+01 0.456E+01 -.131E+02 -.863E-04 0.440E-04 0.189E-04
0.392E+02 0.370E+02 0.703E+02 -.406E+02 -.404E+02 -.741E+02 0.148E+01 0.338E+01 0.377E+01 -.202E-06 -.245E-04 -.415E-04
0.523E+02 -.702E+02 0.392E+02 -.545E+02 0.748E+02 -.404E+02 0.226E+01 -.462E+01 0.127E+01 0.185E-05 0.707E-05 -.261E-04
-.601E+02 -.622E+02 -.344E+02 0.675E+02 0.654E+02 0.334E+02 -.740E+01 -.313E+01 0.991E+00 -.304E-04 -.265E-04 0.196E-04
0.131E+02 0.760E+02 0.292E+02 -.143E+02 -.798E+02 -.328E+02 0.126E+01 0.381E+01 0.357E+01 0.352E-04 -.188E-04 -.750E-05
0.184E+02 0.457E+02 -.695E+02 -.207E+02 -.471E+02 0.742E+02 0.228E+01 0.139E+01 -.468E+01 0.582E-04 -.197E-04 0.431E-05
-.517E+02 0.379E+02 -.318E+02 0.570E+02 -.381E+02 0.326E+02 -.530E+01 0.164E+00 -.780E+00 0.273E-04 -.259E-04 0.126E-04
-.428E+02 0.188E+02 -.428E-02 0.481E+02 -.180E+02 -.224E+00 -.529E+01 -.867E+00 0.235E+00 -.195E-04 -.233E-04 0.157E-05
0.234E+02 0.504E+02 0.617E+02 -.248E+02 -.529E+02 -.663E+02 0.136E+01 0.241E+01 0.461E+01 -.888E-05 -.141E-04 -.930E-05
0.397E+01 0.669E+02 -.412E+02 -.486E+01 -.704E+02 0.452E+02 0.892E+00 0.351E+01 -.399E+01 0.345E-05 -.231E-04 0.414E-05
-.809E+02 -.494E+02 -.452E+02 0.886E+02 0.521E+02 0.462E+02 -.774E+01 -.266E+01 -.970E+00 -.287E-04 -.180E-04 0.179E-04
-.625E+02 -.321E+02 0.520E+02 0.705E+02 0.328E+02 -.535E+02 -.797E+01 -.699E+00 0.156E+01 -.175E-04 -.442E-05 -.272E-04
0.257E+02 -.493E+02 -.380E+02 -.258E+02 0.511E+02 0.405E+02 0.596E-01 -.185E+01 -.246E+01 0.641E-04 0.677E-04 -.111E-04
0.534E+02 -.399E+02 0.319E+02 -.552E+02 0.410E+02 -.342E+02 0.180E+01 -.117E+01 0.223E+01 0.276E-05 -.117E-04 -.103E-03
0.219E+02 0.527E+02 -.277E+02 -.223E+02 -.558E+02 0.282E+02 0.425E+00 0.303E+01 -.490E+00 0.757E-04 -.115E-03 0.271E-05
-.764E+01 -.621E+01 -.514E+02 0.964E+01 0.741E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 0.144E-03 -.740E-05 0.680E-04
-.130E+02 0.554E+02 -.184E+01 0.157E+02 -.569E+02 0.203E+01 -.267E+01 0.152E+01 -.191E+00 -.445E-05 -.113E-04 -.999E-04
0.473E+02 0.504E+02 -.465E+01 -.496E+02 -.522E+02 0.545E+01 0.231E+01 0.187E+01 -.805E+00 0.458E-04 -.216E-05 -.130E-03
-.317E+02 -.281E+01 0.685E+02 0.374E+02 0.479E+01 -.724E+02 -.574E+01 -.199E+01 0.386E+01 -.226E-03 -.914E-04 0.108E-03
0.874E+02 -.225E+02 0.490E+02 -.933E+02 0.257E+02 -.514E+02 0.596E+01 -.324E+01 0.239E+01 0.245E-03 -.145E-03 0.427E-04
0.329E+02 -.792E+02 -.321E+02 -.331E+02 0.862E+02 0.338E+02 0.175E+00 -.698E+01 -.170E+01 -.727E-05 0.362E-03 0.668E-04
0.925E+02 0.176E+02 0.229E+02 -.985E+02 -.196E+02 -.263E+02 0.597E+01 0.201E+01 0.344E+01 -.303E-03 -.839E-04 -.205E-03
-.961E+02 0.145E+02 -.749E+01 0.101E+03 -.163E+02 0.878E+01 -.479E+01 0.177E+01 -.129E+01 -.557E-05 -.976E-05 -.248E-05
-.345E+02 -.956E+01 0.824E+02 0.344E+02 0.961E+01 -.877E+02 0.645E-01 -.492E-01 0.529E+01 -.108E-04 -.691E-05 -.245E-04
0.205E+02 -.938E+02 0.954E+01 -.202E+02 0.102E+03 -.101E+02 -.284E+00 -.785E+01 0.559E+00 -.193E-04 -.141E-04 -.130E-04
-.765E+02 0.359E+02 -.383E+02 0.812E+02 -.385E+02 0.386E+02 -.468E+01 0.263E+01 -.258E+00 0.281E-05 -.185E-04 0.314E-04
0.183E+02 0.470E+02 -.558E+02 -.221E+02 -.505E+02 0.573E+02 0.381E+01 0.350E+01 -.153E+01 -.585E-05 -.252E-04 0.391E-04
-.218E+02 -.320E+02 -.760E+02 0.219E+02 0.359E+02 0.797E+02 -.122E+00 -.391E+01 -.366E+01 -.236E-05 -.259E-04 0.277E-04
-.133E+02 -.758E+02 -.406E+02 0.125E+02 0.809E+02 0.420E+02 0.758E+00 -.511E+01 -.140E+01 -.140E-04 -.110E-04 0.110E-04
-.847E+02 -.571E+01 -.327E+02 0.899E+02 0.459E+01 0.334E+02 -.522E+01 0.111E+01 -.749E+00 -.943E-05 -.118E-04 0.111E-04
0.340E+01 0.658E+01 -.699E+02 -.617E+01 -.955E+01 0.734E+02 0.278E+01 0.297E+01 -.356E+01 -.599E-05 -.412E-05 0.130E-04
0.439E+02 -.120E+03 0.800E+01 -.468E+02 0.128E+03 -.846E+01 0.286E+01 -.781E+01 0.456E+00 -.838E-05 -.214E-04 -.118E-05
-.809E+02 -.951E+02 -.179E+02 0.856E+02 0.101E+03 0.209E+02 -.472E+01 -.616E+01 -.297E+01 -.735E-05 -.902E-05 -.470E-05
0.331E+02 0.593E+01 0.464E+02 -.360E+02 -.596E+01 -.473E+02 0.295E+01 0.447E-01 0.898E+00 -.130E-04 -.123E-04 -.304E-04
-.315E+02 -.652E+01 0.638E+02 0.334E+02 0.719E+01 -.663E+02 -.180E+01 -.674E+00 0.242E+01 -.179E-04 -.345E-05 -.253E-04
-.143E+02 0.544E+02 -.347E+02 0.155E+02 -.565E+02 0.366E+02 -.116E+01 0.212E+01 -.190E+01 -.263E-04 0.150E-04 0.329E-05
0.282E+02 0.201E+02 -.219E+02 -.305E+02 -.186E+02 0.233E+02 0.235E+01 -.156E+01 -.138E+01 -.981E-05 -.205E-04 -.422E-05
-.373E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.554E+00 -.218E+00 -.300E+01 -.136E-04 0.244E-05 0.256E-04
-.324E+02 0.595E+02 0.875E+01 0.327E+02 -.624E+02 -.959E+01 -.261E+00 0.294E+01 0.841E+00 -.323E-04 0.245E-04 0.402E-05
-.747E+02 -.493E+02 -.251E+02 0.777E+02 0.551E+02 0.284E+02 -.292E+01 -.579E+01 -.327E+01 -.271E-04 -.246E-04 -.486E-05
-.469E+02 0.520E+01 0.874E+02 0.475E+02 -.483E+01 -.946E+02 -.683E+00 -.369E+00 0.719E+01 -.312E-04 0.522E-05 0.246E-04
0.580E+02 -.422E+01 0.622E+02 -.627E+02 0.742E+01 -.664E+02 0.479E+01 -.323E+01 0.425E+01 0.876E-04 -.530E-04 0.823E-04
-.323E+02 0.784E+02 0.510E+02 0.359E+02 -.835E+02 -.545E+02 -.363E+01 0.507E+01 0.352E+01 -.896E-04 0.121E-03 0.665E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.625E+02 0.563E+01 0.213E-13 -.185E-12 0.128E-12 0.104E+03 0.626E+02 -.561E+01 0.695E-03 -.174E-02 -.369E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74686 10.93078 6.20992 0.020334 0.005467 -0.010395
10.60656 8.69729 8.39126 0.022474 -0.026729 0.016484
13.53197 9.54106 5.92787 0.001631 -0.006144 0.004700
18.97784 12.91999 5.23468 -0.011509 0.002474 0.002281
18.01473 11.03431 7.51998 -0.012545 0.002523 0.000327
19.35631 15.03014 7.53984 -0.001018 -0.004232 0.003249
10.04481 10.40252 7.87059 -0.118445 -0.012547 -0.042717
12.59688 11.14669 6.14665 0.026868 -0.004216 -0.005999
6.88373 10.45921 8.38102 -0.107110 -0.009752 0.038243
5.62230 8.73005 10.50787 -0.003965 0.003258 -0.018493
6.30878 7.54049 7.76978 0.001627 0.006410 -0.000417
17.68458 11.66940 5.79461 -0.014824 0.019248 0.013132
18.80904 14.68947 5.78307 -0.005669 0.005948 -0.003447
17.52125 9.17285 3.69357 -0.060345 0.000111 0.009677
16.59159 6.48632 4.69283 -0.172307 -0.187276 -0.184338
19.53694 7.10760 4.71773 -0.197054 -0.055446 0.080170
10.43851 11.53719 9.00834 -0.011802 0.017042 0.032347
8.39233 10.37480 7.76089 0.166303 0.005936 -0.032944
12.98520 11.83803 7.63329 0.008666 0.002364 0.017393
12.99554 12.17876 4.90652 0.008429 0.000600 0.005727
16.17353 12.37504 5.70598 -0.000753 -0.011807 -0.005675
17.71234 10.37845 4.78982 0.008763 -0.028774 -0.018688
17.16389 14.98614 5.61222 0.000999 -0.015438 0.006477
19.64023 15.67778 4.73395 -0.010592 -0.004948 -0.001012
6.29425 8.89608 8.89444 0.008431 0.010640 0.004656
6.12684 7.96219 6.11257 0.021237 0.003380 -0.007451
4.10915 9.51126 10.81061 0.015765 0.010738 0.005012
17.89231 7.61020 4.33866 0.243875 0.078416 0.007080
20.76465 8.02967 3.95222 0.051504 0.034783 -0.082680
15.86942 5.62102 3.38460 0.052020 0.054143 0.113848
10.44668 10.21537 5.42614 0.002482 -0.012933 -0.004039
10.27872 11.89704 5.95283 0.001874 0.007142 -0.001540
11.33656 11.90058 8.86868 0.033833 0.012976 -0.001924
10.34754 7.92524 7.65120 -0.011233 0.001411 -0.013463
10.13597 8.41798 9.34608 -0.015764 0.006651 0.005254
11.69652 8.67127 8.54208 -0.000550 0.003413 -0.000057
14.61583 9.72805 5.88399 -0.000065 -0.005212 0.006662
13.24617 9.05309 4.98354 0.002927 -0.005808 0.000702
13.34413 8.83131 6.74635 -0.000839 -0.002849 0.002538
13.90371 12.14246 7.72680 -0.010711 -0.006412 0.001825
13.95470 12.24379 4.73841 -0.000035 -0.002346 0.019282
6.83073 11.34197 9.58702 0.003698 -0.000023 -0.013085
6.01251 11.01940 7.30782 0.007704 0.001816 0.004799
5.42036 7.26782 10.72201 0.007730 0.012350 -0.003497
6.56906 9.31272 11.49860 0.006406 0.002904 -0.003644
7.60705 6.80773 7.85798 -0.009324 0.003502 -0.001746
5.17956 6.64963 8.17048 0.005664 0.008316 -0.002268
6.93781 8.25632 5.57328 -0.016715 -0.005819 0.009306
5.28791 8.43274 5.78171 0.002071 0.002837 -0.003058
4.08478 10.50338 11.03610 0.004785 -0.009309 -0.005154
3.26683 9.23365 10.31134 0.006158 0.000934 0.001886
19.97947 12.55177 5.51523 0.001422 -0.003867 0.001128
18.95452 12.93669 4.13001 -0.004818 -0.000362 -0.004087
16.23458 13.35630 5.63723 -0.004022 0.003528 -0.002682
18.97807 10.50311 7.56359 -0.002925 0.000629 0.003586
17.23143 10.32399 7.82566 -0.006505 0.003732 0.001366
18.04098 11.84626 8.26223 -0.009437 0.007671 -0.000297
19.19908 16.08554 7.81302 -0.001825 0.001262 -0.000073
20.42385 14.80155 7.68049 0.001989 -0.003243 -0.001592
18.78667 14.41914 8.25596 -0.003254 -0.003194 0.002819
16.85386 15.90386 5.56596 -0.008425 0.011823 -0.000377
20.18134 16.38929 5.10866 -0.002030 -0.002140 0.001259
16.09030 9.13254 3.26305 0.015971 0.006494 0.001719
18.39472 9.49573 2.52993 0.011943 -0.001409 -0.002844
17.18696 5.46896 5.60746 0.022566 -0.011764 0.019984
15.48500 7.23820 5.34094 -0.013224 0.016217 0.020008
19.81098 7.22867 6.18253 0.003324 0.006901 -0.021955
19.64926 5.67833 4.29747 0.012641 0.008483 -0.003449
21.16313 8.84552 4.40459 0.024509 0.038746 0.027273
20.85275 8.08893 2.94156 0.000377 -0.003384 -0.006442
15.20136 6.08627 2.77341 0.032969 -0.021582 0.013190
16.39387 4.91172 2.87644 -0.022331 0.035744 0.006141
-----------------------------------------------------------------------------------
total drift: 0.012999 0.093796 0.011697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7176771931 eV
energy without entropy= -383.7570737205 energy(sigma->0) = -383.73080937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 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 1.505 0.017 2.193
7 0.667 0.957 0.332 1.955
8 0.673 0.960 0.316 1.950
9 0.673 0.966 0.276 1.915
10 0.679 0.981 0.235 1.894
11 0.679 0.980 0.236 1.896
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 1.915
15 0.678 0.983 0.237 1.899
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.203
18 1.233 2.980 0.004 4.217
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 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.962 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.960 2.245 0.014 3.219
30 0.962 2.235 0.014 3.211
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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
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 0.152
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 0.166
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): 318.877
User time (sec): 314.119
System time (sec): 4.759
Elapsed time (sec): 319.224
Maximum memory used (kb): 2877628.
Average memory used (kb): N/A
Minor page faults: 249083
Major page faults: 0
Voluntary context switches: 4349