iterations/neb0_image06_iter59_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:23:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.218 0.526 0.330- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.642 0.483- 52 1.10 53 1.11 12 1.87 13 1.88
5 0.560 0.581 0.514- 57 1.09 56 1.09 55 1.12 12 1.85
6 0.593 0.776 0.480- 60 1.10 59 1.10 58 1.11 13 1.90
7 0.271 0.489 0.288- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.361 0.538 0.363- 42 1.47 43 1.50 18 1.63 25 1.74
10 0.445 0.471 0.346- 44 1.47 45 1.53 27 1.72 25 1.74
11 0.377 0.420 0.488- 46 1.49 47 1.49 26 1.74 25 1.75
12 0.611 0.578 0.444- 21 1.64 22 1.64 5 1.85 4 1.87
13 0.643 0.728 0.436- 24 1.68 23 1.68 4 1.88 6 1.90
14 0.635 0.422 0.431- 63 1.49 64 1.49 22 1.64 28 1.75
15 0.568 0.322 0.360- 66 1.47 65 1.49 30 1.74 28 1.78
16 0.564 0.367 0.556- 68 1.49 67 1.51 29 1.71 28 1.76
17 0.284 0.519 0.188- 33 0.98 7 1.66
18 0.309 0.513 0.361- 9 1.63 7 1.65
19 0.196 0.562 0.156- 40 0.97 8 1.68
20 0.135 0.595 0.279- 41 0.97 8 1.67
21 0.595 0.587 0.340- 54 0.97 12 1.64
22 0.630 0.502 0.459- 12 1.64 14 1.64
23 0.638 0.715 0.326- 61 0.97 13 1.68
24 0.688 0.774 0.450- 62 0.98 13 1.68
25 0.394 0.472 0.400- 10 1.74 9 1.74 11 1.75
26 0.348 0.459 0.575- 49 1.02 48 1.02 11 1.74
27 0.452 0.555 0.328- 50 1.00 51 1.05 10 1.72
28 0.588 0.372 0.449- 14 1.75 16 1.76 15 1.78
29 0.599 0.386 0.642- 70 1.02 69 1.02 16 1.71
30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.74
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.353- 1 1.11
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.414 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.581 0.304- 20 0.97
42 0.377 0.558 0.274- 9 1.47
43 0.363 0.597 0.426- 9 1.50
44 0.477 0.437 0.404- 10 1.47
45 0.447 0.435 0.256- 10 1.53
46 0.345 0.369 0.454- 11 1.49
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.364 0.490 0.619- 26 1.02
50 0.484 0.565 0.315- 27 1.00
51 0.440 0.587 0.379- 27 1.05
52 0.645 0.644 0.555- 4 1.10
53 0.688 0.631 0.475- 4 1.11
54 0.609 0.624 0.307- 21 0.97
55 0.566 0.588 0.587- 5 1.12
56 0.546 0.532 0.500- 5 1.09
57 0.538 0.620 0.490- 5 1.09
58 0.592 0.827 0.451- 6 1.11
59 0.595 0.782 0.553- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.644 0.753 0.286- 23 0.97
62 0.688 0.806 0.499- 24 0.98
63 0.644 0.417 0.334- 14 1.49
64 0.673 0.400 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.281- 15 1.47
67 0.526 0.416 0.565- 16 1.51
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.658- 29 1.02
70 0.626 0.358 0.656- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.220 0.361- 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)
0.217566510 0.526322730 0.329556760
0.270100220 0.395619260 0.283034470
0.139829490 0.455055550 0.231352890
0.652284810 0.641594000 0.482581590
0.560479490 0.580921150 0.514019630
0.592827300 0.775704820 0.480474770
0.271319250 0.489078490 0.288293570
0.171092240 0.534793310 0.249470800
0.360922520 0.538457970 0.363147950
0.444567640 0.471428610 0.345582150
0.376639480 0.420275060 0.488090780
0.611057690 0.577888910 0.443938160
0.642663930 0.727516270 0.436077850
0.634705440 0.422437870 0.430658200
0.567702520 0.322217090 0.359682960
0.563652030 0.366710610 0.556174570
0.283843610 0.518881650 0.188398830
0.309187940 0.513132680 0.361047890
0.195593700 0.562431950 0.156055710
0.135326420 0.594943290 0.278700000
0.595335280 0.587257340 0.339992290
0.629844310 0.501503390 0.459123280
0.637807130 0.715476340 0.325894270
0.688411120 0.774490240 0.449635030
0.393538240 0.471924950 0.400454800
0.348360690 0.458708760 0.575059600
0.452259340 0.555492040 0.327818280
0.587957500 0.372181070 0.449375060
0.598629220 0.385846030 0.642118650
0.602662470 0.259040120 0.321981280
0.206590150 0.498043120 0.388783060
0.226297690 0.576957290 0.353310670
0.259160570 0.542304030 0.159127660
0.264752630 0.372398740 0.348706950
0.301782690 0.376398250 0.256188850
0.243345690 0.378810030 0.237919170
0.113284590 0.461606300 0.181628870
0.124193790 0.438106200 0.293759810
0.161666740 0.414491650 0.208116280
0.176852860 0.584382450 0.112480260
0.107304890 0.581126110 0.304432620
0.376802470 0.558451620 0.274038760
0.362888410 0.596571540 0.426408540
0.476521190 0.437350630 0.404237370
0.447477360 0.434882790 0.256141960
0.344992990 0.369020620 0.453561110
0.416698820 0.387767970 0.528418890
0.316695590 0.475795460 0.564641790
0.363701040 0.490033660 0.618993850
0.484237260 0.565475990 0.314904950
0.440367510 0.586508250 0.378590270
0.644844730 0.643515300 0.554515650
0.688486870 0.630812040 0.474956860
0.609020000 0.623570400 0.306670560
0.565806400 0.587682840 0.587185060
0.546031810 0.531863520 0.499822430
0.537784700 0.619599480 0.490029000
0.591646870 0.826507310 0.451458270
0.594786880 0.782067750 0.553440630
0.560280670 0.752442690 0.466073350
0.643627450 0.752806750 0.286007310
0.688004990 0.806194600 0.499166520
0.644498150 0.416672630 0.333700650
0.673384800 0.399856910 0.485401100
0.526349320 0.289510600 0.393358440
0.559995390 0.364712090 0.281051760
0.525906060 0.416237560 0.565101300
0.546000360 0.297558050 0.566911140
0.604541270 0.434722210 0.658290660
0.626078450 0.357522100 0.656278180
0.627034770 0.269766690 0.276975720
0.611785560 0.219867310 0.361229350
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)
0.21756651 0.52632273 0.32955676
0.27010022 0.39561926 0.28303447
0.13982949 0.45505555 0.23135289
0.65228481 0.64159400 0.48258159
0.56047949 0.58092115 0.51401963
0.59282730 0.77570482 0.48047477
0.27131925 0.48907849 0.28829357
0.17109224 0.53479331 0.24947080
0.36092252 0.53845797 0.36314795
0.44456764 0.47142861 0.34558215
0.37663948 0.42027506 0.48809078
0.61105769 0.57788891 0.44393816
0.64266393 0.72751627 0.43607785
0.63470544 0.42243787 0.43065820
0.56770252 0.32221709 0.35968296
0.56365203 0.36671061 0.55617457
0.28384361 0.51888165 0.18839883
0.30918794 0.51313268 0.36104789
0.19559370 0.56243195 0.15605571
0.13532642 0.59494329 0.27870000
0.59533528 0.58725734 0.33999229
0.62984431 0.50150339 0.45912328
0.63780713 0.71547634 0.32589427
0.68841112 0.77449024 0.44963503
0.39353824 0.47192495 0.40045480
0.34836069 0.45870876 0.57505960
0.45225934 0.55549204 0.32781828
0.58795750 0.37218107 0.44937506
0.59862922 0.38584603 0.64211865
0.60266247 0.25904012 0.32198128
0.20659015 0.49804312 0.38878306
0.22629769 0.57695729 0.35331067
0.25916057 0.54230403 0.15912766
0.26475263 0.37239874 0.34870695
0.30178269 0.37639825 0.25618885
0.24334569 0.37881003 0.23791917
0.11328459 0.46160630 0.18162887
0.12419379 0.43810620 0.29375981
0.16166674 0.41449165 0.20811628
0.17685286 0.58438245 0.11248026
0.10730489 0.58112611 0.30443262
0.37680247 0.55845162 0.27403876
0.36288841 0.59657154 0.42640854
0.47652119 0.43735063 0.40423737
0.44747736 0.43488279 0.25614196
0.34499299 0.36902062 0.45356111
0.41669882 0.38776797 0.52841889
0.31669559 0.47579546 0.56464179
0.36370104 0.49003366 0.61899385
0.48423726 0.56547599 0.31490495
0.44036751 0.58650825 0.37859027
0.64484473 0.64351530 0.55451565
0.68848687 0.63081204 0.47495686
0.60902000 0.62357040 0.30667056
0.56580640 0.58768284 0.58718506
0.54603181 0.53186352 0.49982243
0.53778470 0.61959948 0.49002900
0.59164687 0.82650731 0.45145827
0.59478688 0.78206775 0.55344063
0.56028067 0.75244269 0.46607335
0.64362745 0.75280675 0.28600731
0.68800499 0.80619460 0.49916652
0.64449815 0.41667263 0.33370065
0.67338480 0.39985691 0.48540110
0.52634932 0.28951060 0.39335844
0.55999539 0.36471209 0.28105176
0.52590606 0.41623756 0.56510130
0.54600036 0.29755805 0.56691114
0.60454127 0.43472221 0.65829066
0.62607845 0.35752210 0.65627818
0.62703477 0.26976669 0.27697572
0.61178556 0.21986731 0.36122935
position of ions in cartesian coordinates (Angst):
6.52699530 10.52645460 4.94335140
8.10300660 7.91238520 4.24551705
4.19488470 9.10111100 3.47029335
19.56854430 12.83188000 7.23872385
16.81438470 11.61842300 7.71029445
17.78481900 15.51409640 7.20712155
8.13957750 9.78156980 4.32440355
5.13276720 10.69586620 3.74206200
10.82767560 10.76915940 5.44721925
13.33702920 9.42857220 5.18373225
11.29918440 8.40550120 7.32136170
18.33173070 11.55777820 6.65907240
19.27991790 14.55032540 6.54116775
19.04116320 8.44875740 6.45987300
17.03107560 6.44434180 5.39524440
16.90956090 7.33421220 8.34261855
8.51530830 10.37763300 2.82598245
9.27563820 10.26265360 5.41571835
5.86781100 11.24863900 2.34083565
4.05979260 11.89886580 4.18050000
17.86005840 11.74514680 5.09988435
18.89532930 10.03006780 6.88684920
19.13421390 14.30952680 4.88841405
20.65233360 15.48980480 6.74452545
11.80614720 9.43849900 6.00682200
10.45082070 9.17417520 8.62589400
13.56778020 11.10984080 4.91727420
17.63872500 7.44362140 6.74062590
17.95887660 7.71692060 9.63177975
18.07987410 5.18080240 4.82971920
6.19770450 9.96086240 5.83174590
6.78893070 11.53914580 5.29966005
7.77481710 10.84608060 2.38691490
7.94257890 7.44797480 5.23060425
9.05348070 7.52796500 3.84283275
7.30037070 7.57620060 3.56878755
3.39853770 9.23212600 2.72443305
3.72581370 8.76212400 4.40639715
4.85000220 8.28983300 3.12174420
5.30558580 11.68764900 1.68720390
3.21914670 11.62252220 4.56648930
11.30407410 11.16903240 4.11058140
10.88665230 11.93143080 6.39612810
14.29563570 8.74701260 6.06356055
13.42432080 8.69765580 3.84212940
10.34978970 7.38041240 6.80341665
12.50096460 7.75535940 7.92628335
9.50086770 9.51590920 8.46962685
10.91103120 9.80067320 9.28490775
14.52711780 11.30951980 4.72357425
13.21102530 11.73016500 5.67885405
19.34534190 12.87030600 8.31773475
20.65460610 12.61624080 7.12435290
18.27060000 12.47140800 4.60005840
16.97419200 11.75365680 8.80777590
16.38095430 10.63727040 7.49733645
16.13354100 12.39198960 7.35043500
17.74940610 16.53014620 6.77187405
17.84360640 15.64135500 8.30160945
16.80842010 15.04885380 6.99110025
19.30882350 15.05613500 4.29010965
20.64014970 16.12389200 7.48749780
19.33494450 8.33345260 5.00550975
20.20154400 7.99713820 7.28101650
15.79047960 5.79021200 5.90037660
16.79986170 7.29424180 4.21577640
15.77718180 8.32475120 8.47651950
16.38001080 5.95116100 8.50366710
18.13623810 8.69444420 9.87435990
18.78235350 7.15044200 9.84417270
18.81104310 5.39533380 4.15463580
18.35356680 4.39734620 5.41844025
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447153E+04 (-0.4423443E+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 = 14779.67129077
-Hartree energ DENC = -20296.31014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07871710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03386337
eigenvalues EBANDS = -1106.17088907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.15278501 eV
energy without entropy = 1447.11892164 energy(sigma->0) = 1447.14149722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215826E+04 (-0.1139015E+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 = 14779.67129077
-Hartree energ DENC = -20296.31014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07871710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05087078
eigenvalues EBANDS = -2322.01379241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.32688908 eV
energy without entropy = 231.27601830 energy(sigma->0) = 231.30993215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5984493E+03 (-0.5950358E+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 = 14779.67129077
-Hartree energ DENC = -20296.31014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07871710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01795478
eigenvalues EBANDS = -2920.43020666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.12244118 eV
energy without entropy = -367.14039596 energy(sigma->0) = -367.12842611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6565060E+02 (-0.6539641E+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 = 14779.67129077
-Hartree energ DENC = -20296.31014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07871710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01923895
eigenvalues EBANDS = -2986.08209342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77304377 eV
energy without entropy = -432.79228272 energy(sigma->0) = -432.77945675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1431108E+01 (-0.1428912E+01)
number of electron 183.9999892 magnetization
augmentation part 8.2901488 magnetization
Broyden mixing:
rms(total) = 0.42728E+01 rms(broyden)= 0.42703E+01
rms(prec ) = 0.44331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -20296.31014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07871710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01920787
eigenvalues EBANDS = -2987.51317009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.20415151 eV
energy without entropy = -434.22335938 energy(sigma->0) = -434.21055414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594043E+02 (-0.1517028E+02)
number of electron 183.9999915 magnetization
augmentation part 6.3773199 magnetization
Broyden mixing:
rms(total) = 0.20904E+01 rms(broyden)= 0.20896E+01
rms(prec ) = 0.21282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -20725.90585918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39093532
PAW double counting = 10138.93575525 -9993.45938667
entropy T*S EENTRO = 0.03156004
eigenvalues EBANDS = -2532.16972088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26371976 eV
energy without entropy = -388.29527980 energy(sigma->0) = -388.27423978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441850E+01 (-0.1269438E+01)
number of electron 183.9999917 magnetization
augmentation part 6.0929581 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -20866.69384305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47466589
PAW double counting = 15045.30370671 -14900.52706620
entropy T*S EENTRO = 0.02698882
eigenvalues EBANDS = -2395.31931842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.82186988 eV
energy without entropy = -384.84885870 energy(sigma->0) = -384.83086615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463326E+01 (-0.2147369E+00)
number of electron 183.9999915 magnetization
augmentation part 6.1822300 magnetization
Broyden mixing:
rms(total) = 0.43256E+00 rms(broyden)= 0.43250E+00
rms(prec ) = 0.45181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2656 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -20941.03489661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49382395
PAW double counting = 17289.48508730 -17144.92707925
entropy T*S EENTRO = 0.03214055
eigenvalues EBANDS = -2323.32061656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35854426 eV
energy without entropy = -383.39068481 energy(sigma->0) = -383.36925777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5519997E+00 (-0.1145111E+00)
number of electron 183.9999916 magnetization
augmentation part 6.1622588 magnetization
Broyden mixing:
rms(total) = 0.10651E+00 rms(broyden)= 0.10639E+00
rms(prec ) = 0.12621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3056 1.0273 1.0273 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21024.32757606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60667030
PAW double counting = 18961.80810674 -18817.54366831
entropy T*S EENTRO = 0.02398205
eigenvalues EBANDS = -2243.28705565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80654458 eV
energy without entropy = -382.83052663 energy(sigma->0) = -382.81453859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6754300E-01 (-0.1513538E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1485997 magnetization
Broyden mixing:
rms(total) = 0.88244E-01 rms(broyden)= 0.88176E-01
rms(prec ) = 0.10478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.2937 1.1781 0.9583 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21044.45044727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17681082
PAW double counting = 19054.05977790 -18909.77581826
entropy T*S EENTRO = 0.04324893
eigenvalues EBANDS = -2223.70557006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73900158 eV
energy without entropy = -382.78225051 energy(sigma->0) = -382.75341789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2401405E-01 (-0.1080953E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1442736 magnetization
Broyden mixing:
rms(total) = 0.69580E-01 rms(broyden)= 0.69460E-01
rms(prec ) = 0.85478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.1420 1.7331 1.0605 1.0605 0.7011 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21055.18380595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36094742
PAW double counting = 19058.54181103 -18914.21554952
entropy T*S EENTRO = 0.03779693
eigenvalues EBANDS = -2213.16918381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71498753 eV
energy without entropy = -382.75278446 energy(sigma->0) = -382.72758651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2483353E-01 (-0.6362133E-02)
number of electron 183.9999916 magnetization
augmentation part 6.1467951 magnetization
Broyden mixing:
rms(total) = 0.40867E-01 rms(broyden)= 0.40770E-01
rms(prec ) = 0.56169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.5115 2.5115 1.1132 1.1132 0.9496 0.6129 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21070.88061634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60831897
PAW double counting = 19039.00669673 -18894.62667042
entropy T*S EENTRO = 0.04557665
eigenvalues EBANDS = -2197.75645597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69015400 eV
energy without entropy = -382.73573065 energy(sigma->0) = -382.70534622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1158227E-01 (-0.1529149E-01)
number of electron 183.9999916 magnetization
augmentation part 6.1404673 magnetization
Broyden mixing:
rms(total) = 0.67981E-01 rms(broyden)= 0.67829E-01
rms(prec ) = 0.78343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.5887 2.5887 1.0924 1.0924 0.9534 0.7305 0.7305 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21094.40137774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00695153
PAW double counting = 19037.05978212 -18892.62456488
entropy T*S EENTRO = 0.04092605
eigenvalues EBANDS = -2174.67328518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67857173 eV
energy without entropy = -382.71949778 energy(sigma->0) = -382.69221375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7009583E-02 (-0.5131425E-02)
number of electron 183.9999916 magnetization
augmentation part 6.1400134 magnetization
Broyden mixing:
rms(total) = 0.27092E-01 rms(broyden)= 0.26963E-01
rms(prec ) = 0.34838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.6045 2.6045 1.0954 1.0954 0.9284 0.6056 0.6056 0.6796 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21101.81436478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11843745
PAW double counting = 19032.92014170 -18888.48037021
entropy T*S EENTRO = 0.04444672
eigenvalues EBANDS = -2167.37284940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67156215 eV
energy without entropy = -382.71600887 energy(sigma->0) = -382.68637772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5801342E-02 (-0.6751467E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1404299 magnetization
Broyden mixing:
rms(total) = 0.21334E-01 rms(broyden)= 0.21244E-01
rms(prec ) = 0.28158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
3.0023 2.5604 1.1214 1.1214 0.9024 0.9101 0.9101 0.6425 0.6425 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21107.69313953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16787194
PAW double counting = 19017.83229098 -18873.38799492
entropy T*S EENTRO = 0.04693295
eigenvalues EBANDS = -2161.55632129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67736349 eV
energy without entropy = -382.72429644 energy(sigma->0) = -382.69300781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5654873E-02 (-0.4124024E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1395113 magnetization
Broyden mixing:
rms(total) = 0.12683E-01 rms(broyden)= 0.12651E-01
rms(prec ) = 0.18257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
3.6500 2.5063 1.4337 1.1816 1.1816 0.9885 0.9885 0.6174 0.6174 0.6484
0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21116.17741215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24621279
PAW double counting = 19001.98561775 -18857.52867126
entropy T*S EENTRO = 0.04677917
eigenvalues EBANDS = -2153.16854103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68301836 eV
energy without entropy = -382.72979753 energy(sigma->0) = -382.69861142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9937927E-02 (-0.4031485E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1396179 magnetization
Broyden mixing:
rms(total) = 0.13970E-01 rms(broyden)= 0.13952E-01
rms(prec ) = 0.17064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
4.1625 2.5144 1.9886 0.9635 0.9635 1.0759 1.0759 0.9637 0.6486 0.6486
0.5537 0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21125.91009122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32343231
PAW double counting = 18986.05815396 -18841.59544959
entropy T*S EENTRO = 0.05018665
eigenvalues EBANDS = -2143.53218476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69295629 eV
energy without entropy = -382.74314294 energy(sigma->0) = -382.70968517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7068114E-02 (-0.1210137E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1389790 magnetization
Broyden mixing:
rms(total) = 0.93521E-02 rms(broyden)= 0.93283E-02
rms(prec ) = 0.11706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
4.3146 2.5174 2.0332 1.0379 1.0379 1.0501 1.0501 1.0033 0.6325 0.6325
0.6093 0.5133 0.5133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21130.65429292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34885234
PAW double counting = 18981.95589963 -18837.49369000
entropy T*S EENTRO = 0.05188150
eigenvalues EBANDS = -2138.82167131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70002441 eV
energy without entropy = -382.75190590 energy(sigma->0) = -382.71731824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4589760E-02 (-0.1438837E-03)
number of electron 183.9999916 magnetization
augmentation part 6.1388294 magnetization
Broyden mixing:
rms(total) = 0.86356E-02 rms(broyden)= 0.86292E-02
rms(prec ) = 0.10333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
5.0586 2.6265 2.4151 0.9519 0.9519 1.0646 1.0646 1.0415 0.9288 0.9288
0.6360 0.6360 0.5376 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21132.01398728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34924687
PAW double counting = 18983.78634820 -18839.32424894
entropy T*S EENTRO = 0.05172340
eigenvalues EBANDS = -2137.46669279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70461417 eV
energy without entropy = -382.75633756 energy(sigma->0) = -382.72185530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2700664E-02 (-0.5737752E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1391129 magnetization
Broyden mixing:
rms(total) = 0.85013E-02 rms(broyden)= 0.84982E-02
rms(prec ) = 0.10096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
5.3035 2.6447 2.4528 1.2023 1.2023 1.1075 1.0885 1.0885 0.9095 0.9095
0.6374 0.6374 0.5862 0.5862 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21134.04791984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35977796
PAW double counting = 18984.30863470 -18839.84606745
entropy T*S EENTRO = 0.05193978
eigenvalues EBANDS = -2135.44667633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70731483 eV
energy without entropy = -382.75925460 energy(sigma->0) = -382.72462809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6370292E-02 (-0.4103813E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1388086 magnetization
Broyden mixing:
rms(total) = 0.55193E-02 rms(broyden)= 0.55112E-02
rms(prec ) = 0.64313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
6.1123 2.7467 2.3885 1.5521 1.0474 1.0474 1.1283 1.1283 0.9985 0.9985
0.7596 0.7596 0.6280 0.6280 0.5447 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21135.15074039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35441951
PAW double counting = 18990.97074422 -18846.50759870
entropy T*S EENTRO = 0.05122369
eigenvalues EBANDS = -2134.34472982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71368512 eV
energy without entropy = -382.76490881 energy(sigma->0) = -382.73075969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3789669E-02 (-0.3088664E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1386045 magnetization
Broyden mixing:
rms(total) = 0.51954E-02 rms(broyden)= 0.51798E-02
rms(prec ) = 0.57868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
6.1346 2.7422 2.3168 1.3323 1.3323 1.5124 1.0718 1.0718 0.9629 0.9629
0.7586 0.6211 0.6211 0.7018 0.7018 0.5583 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21135.95438834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34893741
PAW double counting = 18992.27810210 -18847.81343470
entropy T*S EENTRO = 0.05036874
eigenvalues EBANDS = -2133.54005637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71747479 eV
energy without entropy = -382.76784353 energy(sigma->0) = -382.73426437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9798453E-03 (-0.1104812E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1387244 magnetization
Broyden mixing:
rms(total) = 0.23193E-02 rms(broyden)= 0.23051E-02
rms(prec ) = 0.29409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
6.5362 3.1885 2.3849 1.8860 1.2416 1.2416 1.1435 1.1435 0.9366 0.9366
0.9318 0.9318 0.6920 0.6920 0.6236 0.6236 0.5531 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21136.03100681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34690936
PAW double counting = 18989.98753290 -18845.52258605
entropy T*S EENTRO = 0.05095273
eigenvalues EBANDS = -2133.46325312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71845464 eV
energy without entropy = -382.76940736 energy(sigma->0) = -382.73543888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3280508E-02 (-0.1870581E-04)
number of electron 183.9999916 magnetization
augmentation part 6.1384948 magnetization
Broyden mixing:
rms(total) = 0.18281E-02 rms(broyden)= 0.18276E-02
rms(prec ) = 0.21552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
6.7378 3.3881 2.1201 2.0476 2.0476 1.1367 1.1367 1.0996 1.0996 1.0599
1.0599 0.8933 0.8933 0.5520 0.5520 0.6515 0.6515 0.6267 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21136.58240208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34324622
PAW double counting = 18993.62420877 -18849.15969959
entropy T*S EENTRO = 0.05085415
eigenvalues EBANDS = -2132.91093898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72173514 eV
energy without entropy = -382.77258929 energy(sigma->0) = -382.73868653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1812475E-02 (-0.9798317E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1385994 magnetization
Broyden mixing:
rms(total) = 0.22845E-02 rms(broyden)= 0.22823E-02
rms(prec ) = 0.25896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
7.3818 4.0987 2.4597 2.4597 1.1988 1.1988 1.2123 1.2123 1.1703 1.1158
1.1158 0.8936 0.8936 0.6891 0.6891 0.6241 0.6241 0.6618 0.5546 0.5546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21136.83323034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34098712
PAW double counting = 18993.85129459 -18849.38643500
entropy T*S EENTRO = 0.05111299
eigenvalues EBANDS = -2132.66027335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72354762 eV
energy without entropy = -382.77466061 energy(sigma->0) = -382.74058528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9533454E-03 (-0.4310971E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1385825 magnetization
Broyden mixing:
rms(total) = 0.13352E-02 rms(broyden)= 0.13328E-02
rms(prec ) = 0.14792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
7.6922 4.4112 2.5643 2.5643 1.2379 1.2379 1.3375 1.3375 1.2390 0.9781
0.9781 1.0477 1.0477 0.7901 0.7901 0.5513 0.5513 0.6678 0.6678 0.6204
0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21136.97766050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33831160
PAW double counting = 18994.56418599 -18850.09923267
entropy T*S EENTRO = 0.05086305
eigenvalues EBANDS = -2132.51396481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72450096 eV
energy without entropy = -382.77536402 energy(sigma->0) = -382.74145532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4770391E-03 (-0.2457331E-05)
number of electron 183.9999916 magnetization
augmentation part 6.1385292 magnetization
Broyden mixing:
rms(total) = 0.70270E-03 rms(broyden)= 0.69931E-03
rms(prec ) = 0.80753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
7.9601 4.4370 2.5773 2.5773 1.2247 1.2247 1.3575 1.3575 1.0914 1.0914
1.0308 1.0308 0.9280 0.9280 0.9242 0.6212 0.6212 0.6664 0.6664 0.5522
0.5522 0.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.05666607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33839412
PAW double counting = 18994.75935006 -18850.29447825
entropy T*S EENTRO = 0.05078746
eigenvalues EBANDS = -2132.43536169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72497800 eV
energy without entropy = -382.77576547 energy(sigma->0) = -382.74190716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1605128E-03 (-0.4053527E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1385272 magnetization
Broyden mixing:
rms(total) = 0.44678E-03 rms(broyden)= 0.44614E-03
rms(prec ) = 0.53628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
8.0569 4.6186 2.5839 2.5839 1.9038 1.9038 1.2307 1.2307 0.9853 0.9853
1.1090 1.1090 0.9868 0.9238 0.9238 0.8327 0.8327 0.5516 0.5516 0.6207
0.6207 0.6669 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.09211101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33801775
PAW double counting = 18994.29708996 -18849.83222968
entropy T*S EENTRO = 0.05080419
eigenvalues EBANDS = -2132.39970611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72513852 eV
energy without entropy = -382.77594271 energy(sigma->0) = -382.74207325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2762234E-03 (-0.8725366E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1385037 magnetization
Broyden mixing:
rms(total) = 0.52505E-03 rms(broyden)= 0.52470E-03
rms(prec ) = 0.60878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
8.2556 5.2946 2.7737 2.7737 2.2597 1.2441 1.2441 1.3454 1.3454 1.2157
1.2157 1.0513 1.0513 1.0237 0.8772 0.8772 0.7599 0.7599 0.5517 0.5517
0.6209 0.6209 0.6677 0.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.13317380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33799616
PAW double counting = 18994.04378127 -18849.57900966
entropy T*S EENTRO = 0.05075529
eigenvalues EBANDS = -2132.35876038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72541474 eV
energy without entropy = -382.77617003 energy(sigma->0) = -382.74233317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1543871E-03 (-0.7331702E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1385257 magnetization
Broyden mixing:
rms(total) = 0.36837E-03 rms(broyden)= 0.36642E-03
rms(prec ) = 0.40326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
8.4064 5.5237 3.0438 2.5208 2.0663 2.0663 1.2531 1.2531 1.1797 1.1797
0.9797 0.9797 1.0985 1.0580 1.0580 0.9157 0.9157 0.8342 0.8342 0.5518
0.5518 0.6209 0.6209 0.6684 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.16071348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33810755
PAW double counting = 18993.68920982 -18849.22451715
entropy T*S EENTRO = 0.05085998
eigenvalues EBANDS = -2132.33151222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72556913 eV
energy without entropy = -382.77642911 energy(sigma->0) = -382.74252245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3370760E-04 (-0.1676426E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1385182 magnetization
Broyden mixing:
rms(total) = 0.14250E-03 rms(broyden)= 0.14238E-03
rms(prec ) = 0.16643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
8.5819 5.8074 3.0388 2.6146 2.1037 2.1037 1.5710 1.5710 1.2544 1.2544
1.0200 1.0200 1.1598 1.0340 1.0340 0.8982 0.8982 0.9122 0.6210 0.6210
0.6684 0.6684 0.7782 0.7782 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.16889276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33807549
PAW double counting = 18993.92667927 -18849.46194937
entropy T*S EENTRO = 0.05083314
eigenvalues EBANDS = -2132.32334497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72560283 eV
energy without entropy = -382.77643597 energy(sigma->0) = -382.74254721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3193917E-04 (-0.1709825E-06)
number of electron 183.9999916 magnetization
augmentation part 6.1385281 magnetization
Broyden mixing:
rms(total) = 0.17419E-03 rms(broyden)= 0.17395E-03
rms(prec ) = 0.19018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
8.6667 5.9375 3.3523 2.4220 2.4220 1.4641 1.4641 1.2602 1.2602 1.5926
1.4128 1.0389 1.0389 0.9205 0.9205 1.0166 1.0166 0.9668 0.9668 0.6210
0.6210 0.6684 0.6684 0.7659 0.7659 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.17345744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33797158
PAW double counting = 18994.01753397 -18849.55278323
entropy T*S EENTRO = 0.05082302
eigenvalues EBANDS = -2132.31871904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72563477 eV
energy without entropy = -382.77645779 energy(sigma->0) = -382.74257578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1149934E-04 (-0.4649853E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1385283 magnetization
Broyden mixing:
rms(total) = 0.87099E-04 rms(broyden)= 0.86908E-04
rms(prec ) = 0.10117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.7187 6.1663 3.5861 2.6155 2.4307 1.7209 1.7209 1.5756 1.5756 1.2619
1.2619 1.2311 1.0123 1.0123 1.0438 1.0438 0.9229 0.9229 0.6210 0.6210
0.6684 0.6684 0.8386 0.8386 0.5518 0.5518 0.7684 0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.17623119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33801259
PAW double counting = 18993.91736727 -18849.45261356
entropy T*S EENTRO = 0.05083535
eigenvalues EBANDS = -2132.31601310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72564627 eV
energy without entropy = -382.77648162 energy(sigma->0) = -382.74259139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1747302E-04 (-0.7475235E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1385244 magnetization
Broyden mixing:
rms(total) = 0.92175E-04 rms(broyden)= 0.92103E-04
rms(prec ) = 0.10299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
8.7783 6.7180 4.0099 2.6456 2.3011 2.2199 2.2199 1.2525 1.2525 1.2839
1.2839 1.0422 1.0422 1.1609 1.0788 1.0788 0.9134 0.9134 0.6210 0.6210
0.6683 0.6683 0.8620 0.8620 0.5518 0.5518 0.8038 0.7845 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.17893720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33797801
PAW double counting = 18993.88453761 -18849.41977789
entropy T*S EENTRO = 0.05083839
eigenvalues EBANDS = -2132.31329903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72566375 eV
energy without entropy = -382.77650213 energy(sigma->0) = -382.74260988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7604980E-05 (-0.3138689E-07)
number of electron 183.9999916 magnetization
augmentation part 6.1385244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14779.67129077
-Hartree energ DENC = -21137.17967593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33795295
PAW double counting = 18993.94228988 -18849.47752692
entropy T*S EENTRO = 0.05083555
eigenvalues EBANDS = -2132.31254325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72567135 eV
energy without entropy = -382.77650690 energy(sigma->0) = -382.74261653
--------------------------------------------------------------------------------------------------------
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 -57.5088 2 -57.4132 3 -57.9394 4 -57.7452 5 -57.4269
6 -58.0432 7 -93.0410 8 -93.4542 9 -93.0191 10 -92.8371
11 -92.7852 12 -93.1172 13 -93.6582 14 -93.1161 15 -92.9016
16 -92.7446 17 -79.3701 18 -79.7472 19 -80.4019 20 -80.1817
21 -79.7338 22 -79.7590 23 -80.4455 24 -80.2422 25 -71.9603
26 -72.2042 27 -72.2885 28 -71.9235 29 -72.1510 30 -72.3443
31 -41.6698 32 -41.5655 33 -43.4225 34 -41.1843 35 -41.1497
36 -41.2498 37 -41.7583 38 -41.7961 39 -41.7185 40 -44.7573
41 -44.6774 42 -39.7547 43 -39.8982 44 -39.8666 45 -39.6966
46 -39.6544 47 -39.7839 48 -42.8328 49 -42.8800 50 -43.1726
51 -42.9175 52 -41.8686 53 -41.6637 54 -43.8647 55 -41.2509
56 -41.3376 57 -41.3582 58 -41.7541 59 -41.7887 60 -41.7187
61 -44.7541 62 -44.5986 63 -39.9545 64 -39.7494 65 -39.9312
66 -40.0078 67 -39.5611 68 -39.8041 69 -42.8545 70 -42.8620
71 -43.0304 72 -43.0574
E-fermi : -5.1664 XC(G=0): -1.0282 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9744 2.00000
2 -24.9742 2.00000
3 -24.4434 2.00000
4 -24.4221 2.00000
5 -24.2974 2.00000
6 -24.1246 2.00000
7 -23.7096 2.00000
8 -23.5875 2.00000
9 -20.8063 2.00000
10 -20.4738 2.00000
11 -20.3139 2.00000
12 -20.3040 2.00000
13 -19.5304 2.00000
14 -19.4387 2.00000
15 -17.2701 2.00000
16 -17.2187 2.00000
17 -16.8081 2.00000
18 -16.6833 2.00000
19 -16.3468 2.00000
20 -16.2527 2.00000
21 -13.6774 2.00000
22 -13.5847 2.00000
23 -13.3731 2.00000
24 -13.2378 2.00000
25 -12.8897 2.00000
26 -12.7431 2.00000
27 -12.5191 2.00000
28 -12.4565 2.00000
29 -12.3544 2.00000
30 -12.1944 2.00000
31 -11.8376 2.00000
32 -11.6361 2.00000
33 -11.4878 2.00000
34 -11.4386 2.00000
35 -11.2631 2.00000
36 -11.1668 2.00000
37 -10.5331 2.00000
38 -10.4469 2.00000
39 -10.2933 2.00000
40 -10.1719 2.00000
41 -10.0332 2.00000
42 -9.9098 2.00000
43 -9.7704 2.00000
44 -9.7640 2.00000
45 -9.6527 2.00000
46 -9.5666 2.00000
47 -9.5538 2.00000
48 -9.4671 2.00000
49 -9.3927 2.00000
50 -9.3460 2.00000
51 -9.2768 2.00000
52 -9.1419 2.00000
53 -9.1096 2.00000
54 -9.0515 2.00000
55 -8.9952 2.00000
56 -8.9421 2.00000
57 -8.7953 2.00000
58 -8.7395 2.00000
59 -8.6223 2.00000
60 -8.5960 2.00000
61 -8.5347 2.00000
62 -8.4230 2.00000
63 -8.2247 2.00000
64 -8.1756 2.00000
65 -8.0698 2.00000
66 -8.0499 2.00000
67 -7.9135 2.00000
68 -7.8635 2.00000
69 -7.8490 2.00000
70 -7.7646 2.00000
71 -7.6595 2.00000
72 -7.5516 2.00000
73 -7.4578 2.00000
74 -7.3568 2.00000
75 -7.2075 2.00000
76 -7.1941 2.00000
77 -7.1769 2.00000
78 -6.9942 2.00000
79 -6.9557 2.00000
80 -6.8820 2.00000
81 -6.7705 2.00000
82 -6.7225 2.00000
83 -6.6022 2.00000
84 -6.5589 2.00000
85 -6.0945 2.00000
86 -5.9744 2.00000
87 -5.9440 2.00000
88 -5.7141 2.00075
89 -5.4475 2.06314
90 -5.3782 2.06043
91 -5.3281 1.98445
92 -5.2986 1.89123
93 -0.8382 -0.00000
94 -0.7377 -0.00000
95 -0.4064 -0.00000
96 -0.3172 -0.00000
97 -0.2388 -0.00000
98 -0.1311 -0.00000
99 -0.0964 -0.00000
100 -0.0142 -0.00000
101 0.1461 -0.00000
102 0.1829 0.00000
103 0.2547 0.00000
104 0.3145 0.00000
105 0.3726 0.00000
106 0.3973 0.00000
107 0.5085 0.00000
108 0.5127 0.00000
109 0.5529 0.00000
110 0.5802 0.00000
111 0.5907 0.00000
112 0.6696 0.00000
113 0.6886 0.00000
114 0.7084 0.00000
115 0.7483 0.00000
116 0.7871 0.00000
117 0.7988 0.00000
118 0.8226 0.00000
119 0.8469 0.00000
120 0.8788 0.00000
121 0.8870 0.00000
122 0.9213 0.00000
123 0.9616 0.00000
124 1.0227 0.00000
125 1.0374 0.00000
126 1.0804 0.00000
127 1.0865 0.00000
128 1.1099 0.00000
129 1.1435 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.636 0.003
0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.313 -3.108 0.099 0.195 -0.027 0.015 0.031 -0.004
-3.108 1.348 -0.074 -0.157 0.026 -0.008 -0.017 0.002
0.099 -0.074 1.590 -0.002 -0.006 0.137 -0.003 0.006
0.195 -0.157 -0.002 1.593 0.010 -0.003 0.132 -0.001
-0.027 0.026 -0.006 0.010 1.616 0.006 -0.001 0.126
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4742.04429 4323.09135 5714.52326 594.57254 -515.88782 1199.69646
Hartree 6716.39406 6442.53769 7978.24994 535.24580 -436.14877 1177.07711
E(xc) -723.74221 -724.26345 -724.21287 0.07526 -0.24128 -0.24196
Local -13439.14391-12756.02062-15670.58646 -1130.37903 930.86982 -2382.43558
n-local -65.47823 -61.15231 -63.06173 -0.82624 -0.16504 -0.62605
augment 10.77044 10.28106 9.86551 -0.16849 1.48361 -0.03392
Kinetic 2741.57082 2741.07397 2729.84373 3.52814 17.02900 7.66540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8219901 -11.6895752 -12.6158790 2.0479715 -3.0604663 1.1014621
in kB -0.8584092 -2.0809747 -2.2458750 0.3645793 -0.5448233 0.1960819
external PRESSURE = -1.7284197 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
-----------------------------------------------------------------------------------------------
0.105E+03 -.308E+02 -.106E+03 -.104E+03 0.295E+02 0.102E+03 -.849E+00 0.131E+01 0.335E+01 0.606E-04 0.180E-04 0.121E-03
0.617E+02 0.185E+03 0.251E+02 -.613E+02 -.182E+03 -.247E+02 -.349E+00 -.296E+01 -.359E+00 0.137E-03 -.368E-04 0.760E-05
0.156E+03 0.113E+03 0.271E+02 -.155E+03 -.110E+03 -.269E+02 -.185E+01 -.255E+01 -.175E+00 0.483E-05 0.160E-05 0.665E-05
-.159E+03 -.255E+02 -.873E+02 0.157E+03 0.250E+02 0.843E+02 0.149E+01 0.996E+00 0.296E+01 -.454E-04 0.880E-04 0.218E-04
0.681E+02 -.609E+02 -.126E+03 -.654E+02 0.614E+02 0.125E+03 -.267E+01 -.211E+00 0.128E+01 -.308E-03 0.222E-03 -.427E-04
0.545E+02 -.145E+03 -.580E+02 -.523E+02 0.143E+03 0.566E+02 -.205E+01 0.185E+01 0.141E+01 -.108E-03 -.724E-04 0.762E-04
0.883E+02 0.581E+02 0.235E+01 -.907E+02 -.598E+02 -.341E+01 0.220E+01 0.152E+01 0.935E+00 0.224E-03 0.381E-04 0.116E-05
0.122E+03 0.227E+02 -.172E+02 -.122E+03 -.256E+02 0.192E+02 -.261E+00 0.304E+01 -.208E+01 0.358E-04 -.113E-04 0.380E-04
-.114E+02 -.160E+03 0.126E+02 0.125E+02 0.161E+03 -.151E+02 -.127E+01 -.148E+01 0.260E+01 0.472E-03 -.377E-04 -.619E-04
-.661E+02 0.108E+03 0.819E+02 0.675E+02 -.107E+03 -.802E+02 -.182E+01 -.120E+01 -.182E+01 -.199E-03 0.453E-03 -.428E-04
0.145E+02 0.161E+03 -.854E+02 -.149E+02 -.164E+03 0.867E+02 0.188E+00 0.240E+01 -.101E+01 0.123E-03 0.242E-03 -.286E-03
-.696E+02 -.526E+02 -.464E+02 0.670E+02 0.549E+02 0.483E+02 0.279E+01 -.263E+01 -.157E+01 -.177E-03 0.235E-03 -.151E-03
-.416E+02 -.872E+02 -.534E+02 0.405E+02 0.869E+02 0.555E+02 0.114E+01 0.507E+00 -.219E+01 -.100E-03 -.376E-04 0.189E-04
-.200E+03 0.107E+03 0.558E+02 0.203E+03 -.110E+03 -.572E+02 -.265E+01 0.214E+01 0.169E+01 0.232E-03 0.155E-03 -.237E-03
0.480E+02 0.993E+02 0.868E+02 -.499E+02 -.998E+02 -.889E+02 0.239E+01 0.435E+00 0.263E+01 -.362E-03 0.962E-04 -.128E-03
0.694E+02 0.116E+03 -.975E+02 -.706E+02 -.116E+03 0.997E+02 0.862E+00 0.208E+00 -.246E+01 -.400E-03 -.313E-04 -.165E-03
-.744E+02 -.484E+02 0.270E+03 0.109E+03 0.416E+02 -.282E+03 -.349E+02 0.679E+01 0.119E+02 0.371E-03 -.134E-06 0.103E-04
0.958E+02 -.729E+02 -.120E+03 -.105E+03 0.724E+02 0.139E+03 0.872E+01 0.531E+00 -.190E+02 0.599E-03 0.598E-04 0.743E-04
0.699E+02 -.120E+03 0.241E+03 -.355E+02 0.113E+03 -.239E+03 -.343E+02 0.724E+01 -.239E+01 0.416E-04 -.467E-05 -.145E-03
0.241E+03 -.227E+03 -.552E+02 -.225E+03 0.261E+03 0.474E+02 -.155E+02 -.339E+02 0.770E+01 -.412E-04 -.378E-04 0.168E-03
0.190E+02 0.120E+01 0.266E+03 -.443E+02 -.258E+02 -.277E+03 0.252E+02 0.245E+02 0.102E+02 -.315E-03 0.977E-04 -.195E-03
-.240E+03 0.537E+02 -.604E+02 0.248E+03 -.525E+02 0.732E+02 -.805E+01 -.140E+01 -.129E+02 0.840E-04 0.482E-03 -.254E-03
-.881E+02 -.107E+03 0.255E+03 0.797E+02 0.735E+02 -.260E+03 0.845E+01 0.335E+02 0.479E+01 -.120E-03 -.835E-04 -.122E-03
-.300E+03 -.191E+03 -.151E+02 0.326E+03 0.182E+03 -.111E+02 -.259E+02 0.896E+01 0.264E+02 -.106E-03 -.939E-04 0.118E-03
-.267E+01 0.742E+02 -.226E+02 0.197E+01 -.762E+02 0.238E+02 0.711E+00 0.201E+01 -.134E+01 0.355E-03 0.355E-03 -.180E-03
0.930E+02 0.416E+02 -.206E+03 -.915E+02 -.575E+02 0.209E+03 -.164E+01 0.160E+02 -.337E+01 0.986E-05 0.163E-03 -.147E-03
-.203E+02 -.138E+03 0.119E+03 0.709E+01 0.138E+03 -.135E+03 0.130E+02 0.601E+00 0.166E+02 -.529E-03 -.262E-04 -.348E-03
-.419E+02 0.124E+03 0.577E+01 0.406E+02 -.124E+03 -.578E+01 0.117E+01 0.181E+00 -.332E+00 -.165E-03 0.123E-03 -.301E-03
-.733E+02 0.833E+02 -.211E+03 0.608E+02 -.886E+02 0.217E+03 0.130E+02 0.543E+01 -.520E+01 0.219E-03 0.179E-03 -.109E-04
-.747E+02 0.181E+03 0.995E+02 0.612E+02 -.182E+03 -.105E+03 0.135E+02 0.392E+00 0.510E+01 -.673E-04 -.116E-03 -.984E-04
0.448E+02 0.275E+02 -.726E+02 -.463E+02 -.302E+02 0.769E+02 0.153E+01 0.266E+01 -.427E+01 0.635E-05 0.383E-05 0.415E-04
0.990E+01 -.744E+02 -.422E+02 -.868E+01 0.793E+02 0.440E+02 -.126E+01 -.482E+01 -.176E+01 0.213E-04 0.836E-05 0.321E-04
0.452E+02 -.514E+02 0.766E+02 -.511E+02 0.553E+02 -.804E+02 0.595E+01 -.387E+01 0.378E+01 0.695E-04 -.178E-04 0.600E-06
0.279E+02 0.636E+02 -.497E+02 -.286E+02 -.659E+02 0.544E+02 0.744E+00 0.231E+01 -.480E+01 0.296E-04 -.699E-05 0.117E-04
-.346E+02 0.608E+02 0.336E+02 0.393E+02 -.627E+02 -.355E+02 -.464E+01 0.191E+01 0.197E+01 0.399E-04 -.169E-05 0.499E-05
0.505E+02 0.587E+02 0.412E+02 -.543E+02 -.604E+02 -.445E+02 0.383E+01 0.168E+01 0.328E+01 0.257E-04 -.158E-04 -.779E-05
0.728E+02 0.141E+02 0.471E+02 -.767E+02 -.135E+02 -.508E+02 0.391E+01 -.592E+00 0.367E+01 -.114E-05 0.165E-05 -.129E-04
0.578E+02 0.403E+02 -.477E+02 -.601E+02 -.420E+02 0.522E+02 0.229E+01 0.172E+01 -.453E+01 -.343E-05 0.205E-05 0.273E-04
0.438E+01 0.683E+02 0.276E+02 -.116E+01 -.724E+02 -.294E+02 -.318E+01 0.402E+01 0.173E+01 0.134E-04 -.965E-05 -.113E-04
0.662E+02 -.589E+02 0.940E+02 -.710E+02 0.629E+02 -.999E+02 0.470E+01 -.387E+01 0.577E+01 0.587E-05 0.241E-05 -.340E-04
0.114E+03 0.336E+01 -.454E+02 -.122E+03 -.556E+01 0.488E+02 0.739E+01 0.216E+01 -.339E+01 -.271E-04 -.102E-04 0.410E-04
-.485E+01 -.358E+02 0.509E+02 0.573E+01 0.368E+02 -.540E+02 -.114E+01 -.916E+00 0.298E+01 0.104E-03 -.258E-04 0.794E-04
0.881E+01 -.628E+02 -.309E+02 -.870E+01 0.651E+02 0.328E+02 -.620E-01 -.234E+01 -.191E+01 0.649E-04 -.510E-04 -.364E-04
-.168E+02 0.297E+02 -.108E+02 0.193E+02 -.314E+02 0.130E+02 -.206E+01 0.148E+01 -.193E+01 -.149E-03 0.102E-03 -.776E-04
-.606E+01 0.330E+02 0.519E+02 0.606E+01 -.341E+02 -.540E+02 -.187E+00 0.139E+01 0.253E+01 -.486E-04 0.105E-03 0.934E-04
0.276E+02 0.608E+02 -.469E+01 -.296E+02 -.630E+02 0.362E+01 0.196E+01 0.213E+01 0.106E+01 0.328E-04 0.440E-04 -.160E-04
-.168E+02 0.420E+02 -.329E+02 0.193E+02 -.433E+02 0.341E+02 -.246E+01 0.137E+01 -.129E+01 -.375E-04 0.647E-04 -.726E-04
0.858E+02 -.198E+02 -.277E+02 -.924E+02 0.220E+02 0.266E+02 0.663E+01 -.230E+01 0.103E+01 -.349E-04 0.418E-04 -.254E-04
-.176E+02 -.444E+02 -.787E+02 0.210E+02 0.486E+02 0.834E+02 -.319E+01 -.432E+01 -.471E+01 0.220E-04 0.642E-04 -.312E-05
-.630E+02 -.336E+02 0.371E+02 0.714E+02 0.358E+02 -.391E+02 -.731E+01 -.151E+01 0.159E+01 -.290E-03 -.525E-04 0.366E-04
0.181E+02 -.749E+02 -.432E+02 -.198E+02 0.784E+02 0.473E+02 0.231E+01 -.399E+01 -.469E+01 0.233E-04 -.165E-03 -.180E-03
-.217E+02 -.126E+02 -.843E+02 0.208E+02 0.128E+02 0.896E+02 0.105E+01 -.142E+00 -.517E+01 -.181E-04 0.281E-04 0.251E-04
-.965E+02 0.103E+02 -.888E+01 0.101E+03 -.114E+02 0.831E+01 -.508E+01 0.101E+01 0.482E+00 0.569E-05 0.836E-05 -.251E-05
-.364E+02 -.568E+02 0.876E+02 0.399E+02 0.632E+02 -.921E+02 -.338E+01 -.616E+01 0.441E+01 -.587E-04 -.378E-04 0.542E-05
0.193E+01 -.194E+02 -.843E+02 -.132E+01 0.199E+02 0.888E+02 -.677E+00 -.638E+00 -.504E+01 -.560E-04 0.577E-04 0.796E-05
0.372E+02 0.340E+02 -.145E+02 -.399E+02 -.391E+02 0.137E+02 0.217E+01 0.495E+01 0.108E+01 -.105E-03 0.724E-04 -.353E-04
0.511E+02 -.550E+02 -.550E+01 -.548E+02 0.590E+02 0.371E+01 0.344E+01 -.387E+01 0.183E+01 -.740E-04 0.103E-04 -.160E-04
0.123E+02 -.815E+02 0.141E+02 -.124E+02 0.862E+02 -.161E+02 0.243E+00 -.488E+01 0.206E+01 -.221E-04 -.437E-04 0.209E-04
0.452E+01 -.364E+02 -.726E+02 -.430E+01 0.370E+02 0.778E+02 -.208E+00 -.638E+00 -.528E+01 -.217E-04 -.170E-04 0.188E-04
0.623E+02 -.149E+02 0.370E+00 -.670E+02 0.126E+02 -.144E+01 0.479E+01 0.221E+01 0.104E+01 -.204E-04 -.182E-04 0.133E-04
-.292E+02 -.873E+02 0.894E+02 0.307E+02 0.934E+02 -.945E+02 -.147E+01 -.618E+01 0.524E+01 -.179E-04 -.175E-04 -.271E-04
-.348E+02 -.848E+02 -.762E+02 0.349E+02 0.899E+02 0.820E+02 -.136E+00 -.531E+01 -.607E+01 -.144E-04 -.713E-05 0.428E-04
-.456E+02 0.150E+02 0.528E+02 0.463E+02 -.152E+02 -.559E+02 -.625E+00 0.195E+00 0.303E+01 0.557E-04 0.486E-04 -.639E-04
-.716E+02 0.283E+02 -.187E+02 0.741E+02 -.293E+02 0.203E+02 -.240E+01 0.897E+00 -.172E+01 0.107E-03 0.848E-05 -.264E-04
0.355E+02 0.453E+02 0.558E-01 -.381E+02 -.466E+02 0.960E+00 0.260E+01 0.138E+01 -.102E+01 -.136E-03 -.145E-04 -.103E-04
0.508E+01 0.107E+01 0.531E+02 -.568E+01 0.955E+00 -.559E+02 0.523E+00 -.185E+01 0.258E+01 -.830E-04 0.710E-04 -.548E-04
0.342E+02 -.193E+01 -.290E+02 -.362E+02 0.367E+01 0.292E+02 0.225E+01 -.192E+01 -.283E+00 -.163E-03 0.830E-04 -.391E-04
0.171E+02 0.582E+02 -.248E+02 -.182E+02 -.611E+02 0.251E+02 0.115E+01 0.285E+01 -.369E+00 -.935E-04 -.787E-04 -.203E-04
-.278E+02 -.563E+02 -.567E+02 0.289E+02 0.628E+02 0.584E+02 -.116E+01 -.674E+01 -.176E+01 0.280E-04 0.192E-03 0.534E-04
-.771E+02 0.565E+02 -.458E+02 0.826E+02 -.604E+02 0.473E+02 -.565E+01 0.395E+01 -.155E+01 0.147E-03 -.773E-04 0.366E-04
-.701E+02 0.121E+02 0.657E+02 0.751E+02 -.106E+02 -.705E+02 -.509E+01 -.148E+01 0.484E+01 0.708E-04 0.988E-05 -.618E-04
-.345E+02 0.849E+02 -.307E+02 0.363E+02 -.904E+02 0.348E+02 -.187E+01 0.559E+01 -.411E+01 0.178E-04 -.809E-04 0.316E-04
-----------------------------------------------------------------------------------------------
0.332E+02 -.518E+02 -.337E+02 0.711E-14 0.114E-12 0.192E-12 -.332E+02 0.518E+02 0.337E+02 -.657E-03 0.270E-02 -.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.52700 10.52645 4.94335 0.088288 -0.019591 0.061772
8.10301 7.91239 4.24552 0.002162 0.023832 0.006666
4.19488 9.10111 3.47029 -0.030287 -0.002030 -0.009993
19.56854 12.83188 7.23872 0.040559 0.411847 -0.061170
16.81438 11.61842 7.71029 0.056443 0.232139 0.420200
17.78482 15.51410 7.20712 0.119884 -0.043807 0.027070
8.13958 9.78157 4.32440 -0.251707 -0.124779 -0.122404
5.13277 10.69587 3.74206 -0.071802 0.118810 -0.014030
10.82768 10.76916 5.44722 -0.248244 -0.115868 0.116451
13.33703 9.42857 5.18373 -0.395509 -0.550554 -0.103255
11.29918 8.40550 7.32136 -0.189404 -0.057101 0.329167
18.33173 11.55778 6.65907 0.191871 -0.279862 0.413144
19.27992 14.55033 6.54117 0.015633 0.254241 -0.039912
19.04116 8.44876 6.45987 -0.020639 -0.119608 0.257989
17.03108 6.44434 5.39524 0.433029 -0.065871 0.553400
16.90956 7.33421 8.34262 -0.378591 0.296769 -0.233041
8.51531 10.37763 2.82598 0.000276 0.034464 0.087725
9.27564 10.26265 5.41572 -0.339956 -0.039671 0.066589
5.86781 11.24864 2.34084 0.027418 -0.074959 0.094982
4.05979 11.89887 4.18050 0.169334 -0.007573 -0.127230
17.86006 11.74515 5.09988 -0.103026 -0.097652 -0.427735
18.89533 10.03007 6.88685 0.159182 -0.183063 -0.124726
19.13421 14.30953 4.88841 0.079608 0.001290 -0.019904
20.65233 15.48980 6.74453 -0.182529 0.181472 0.241951
11.80615 9.43850 6.00682 0.020913 -0.027713 -0.149756
10.45082 9.17418 8.62589 -0.137414 0.174057 -0.134144
13.56778 11.10984 4.91727 -0.182846 0.471101 0.712583
17.63873 7.44362 6.74063 -0.076125 -0.095450 -0.341522
17.95888 7.71692 9.63178 0.495678 0.151699 0.408198
18.07987 5.18080 4.82972 -0.085607 0.146235 -0.002206
6.19770 9.96086 5.83175 -0.034335 0.003065 -0.011599
6.78893 11.53915 5.29966 -0.039858 -0.003452 -0.015211
7.77482 10.84608 2.38691 -0.002466 -0.021724 0.009886
7.94258 7.44797 5.23060 0.002534 0.029276 -0.015214
9.05348 7.52797 3.84283 -0.016633 0.020887 0.014082
7.30037 7.57620 3.56879 0.031243 -0.003626 0.028551
3.39854 9.23213 2.72443 -0.054767 -0.012475 -0.050525
3.72581 8.76212 4.40640 -0.025183 -0.019791 0.031301
4.85000 8.28983 3.12174 0.039437 0.014290 -0.012035
5.30559 11.68765 1.68720 -0.078756 0.069275 -0.100126
3.21915 11.62252 4.56649 -0.183437 -0.036720 0.076052
11.30407 11.16903 4.11058 -0.267482 0.055482 -0.183472
10.88665 11.93143 6.39613 0.053134 -0.058861 -0.047504
14.29564 8.74701 6.06356 0.429602 -0.225467 0.290080
13.42432 8.69766 3.84213 -0.181416 0.314965 0.402287
10.34979 7.38041 6.80342 -0.013720 -0.033784 -0.009476
12.50096 7.75536 7.92628 0.023762 0.067246 -0.144327
9.50087 9.51591 8.46963 0.073748 -0.131350 -0.059435
10.91103 9.80067 9.28491 0.156646 -0.100122 -0.077331
14.52712 11.30952 4.72357 1.013416 0.754796 -0.340861
13.21103 11.73017 5.67885 0.648441 -0.492650 -0.620174
19.34534 12.87031 8.31773 0.227089 0.091892 0.134979
20.65461 12.61624 7.12435 -0.452819 -0.096081 -0.089834
18.27060 12.47141 4.60006 0.092217 0.215231 -0.032536
16.97419 11.75366 8.80778 -0.068310 -0.214437 -0.594657
16.38095 10.63727 7.49734 -0.482984 -0.152505 0.285199
16.13354 12.39199 7.35043 -0.275994 0.158792 0.036941
17.74941 16.53015 6.77187 0.099652 -0.138362 -0.014521
17.84361 15.64136 8.30161 0.019834 -0.038933 -0.025787
16.80842 15.04885 6.99110 0.164045 -0.106253 -0.028611
19.30882 15.05613 4.29011 -0.022337 -0.057738 0.139859
20.64015 16.12389 7.48750 0.023040 -0.195625 -0.279023
19.33494 8.33345 5.00551 0.059721 -0.013871 -0.117524
20.20154 7.99714 7.28102 0.012993 -0.127094 -0.073749
15.79048 5.79021 5.90038 -0.008902 0.058013 0.000176
16.79986 7.29424 4.21578 -0.078494 0.177783 -0.224976
15.77718 8.32475 8.47652 0.182383 -0.180367 -0.070181
16.38001 5.95116 8.50367 0.053221 -0.062128 -0.015465
18.13624 8.69444 9.87436 -0.087355 -0.235801 -0.071138
18.78235 7.15044 9.84417 -0.169292 0.090308 -0.060979
18.81104 5.39533 4.15464 -0.026908 0.009400 0.024167
18.35357 4.39735 5.41844 -0.041303 0.035714 0.025848
-----------------------------------------------------------------------------------
total drift: 0.024969 -0.025255 0.006456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7256713503 eV
energy without entropy= -382.7765068989 energy(sigma->0) = -382.74261653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.498 0.013 2.183
2 0.672 1.502 0.017 2.191
3 0.672 1.507 0.017 2.196
4 0.671 1.487 0.013 2.172
5 0.673 1.514 0.017 2.204
6 0.670 1.492 0.017 2.179
7 0.668 0.963 0.335 1.966
8 0.673 0.962 0.319 1.954
9 0.682 0.979 0.279 1.940
10 0.685 0.993 0.242 1.919
11 0.678 0.977 0.234 1.889
12 0.670 0.979 0.351 1.999
13 0.670 0.942 0.307 1.920
14 0.672 0.961 0.273 1.906
15 0.679 0.972 0.227 1.877
16 0.679 0.981 0.240 1.899
17 1.243 2.949 0.010 4.203
18 1.238 2.978 0.005 4.222
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.011 4.200
21 1.242 2.961 0.010 4.214
22 1.235 2.979 0.005 4.218
23 1.241 2.950 0.010 4.201
24 1.246 2.935 0.010 4.191
25 0.973 2.206 0.006 3.184
26 0.965 2.225 0.014 3.204
27 0.976 2.226 0.016 3.217
28 0.974 2.179 0.006 3.159
29 0.961 2.242 0.014 3.216
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.155 0.001 0.000 0.156
45 0.147 0.001 0.000 0.148
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.166 0.004 0.000 0.171
51 0.154 0.004 0.000 0.158
52 0.160 0.002 0.000 0.162
53 0.156 0.002 0.000 0.158
54 0.150 0.006 0.000 0.157
55 0.158 0.002 0.000 0.160
56 0.162 0.002 0.000 0.165
57 0.164 0.002 0.000 0.166
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.150 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.159 0.004 0.000 0.163
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.78 3.05 91.94
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.756
User time (sec): 625.848
System time (sec): 78.908
Elapsed time (sec): 706.926
Maximum memory used (kb): 1304612.
Average memory used (kb): N/A
Minor page faults: 386964
Major page faults: 0
Voluntary context switches: 12645