./iterations/neb0_image08_iter27_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:49:40
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.642 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.548 0.584 0.489- 56 1.10 55 1.10 57 1.12 12 1.85
6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.366- 44 1.51 45 1.51 27 1.72 25 1.74
11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.603 0.578 0.432- 22 1.65 21 1.67 5 1.85 4 1.86
13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.322- 54 0.98 12 1.67
22 0.620 0.501 0.453- 12 1.65 14 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.769 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76
26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.72
28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76
29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.187- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.166 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.432- 9 1.49
44 0.480 0.424 0.422- 10 1.51
45 0.457 0.451 0.269- 10 1.51
46 0.349 0.371 0.455- 11 1.49
47 0.421 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.497 0.566 0.327- 27 1.02
51 0.470 0.578 0.424- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.676 0.623 0.464- 4 1.10
54 0.609 0.626 0.297- 21 0.98
55 0.547 0.576 0.562- 5 1.10
56 0.532 0.540 0.457- 5 1.10
57 0.530 0.631 0.470- 5 1.12
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.684 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.275- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.273- 30 1.02
72 0.609 0.222 0.358- 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)
0.221376170 0.525730280 0.336206420
0.273343280 0.395517100 0.287438480
0.143149570 0.454517970 0.237451550
0.641691030 0.641569240 0.476546870
0.547905670 0.583712370 0.488626080
0.588934970 0.777096430 0.476248470
0.275270570 0.488727050 0.294365760
0.174749350 0.534210810 0.255231780
0.366340590 0.538175890 0.369976780
0.453567010 0.472796310 0.365775800
0.380660550 0.420021360 0.495609650
0.602531580 0.577759690 0.432107430
0.636859720 0.727436250 0.431269020
0.629833180 0.422985650 0.424779400
0.564678170 0.322104300 0.354453780
0.559645950 0.367933510 0.549700510
0.287843980 0.521576990 0.196419650
0.314882280 0.509414040 0.365467960
0.199212120 0.560307140 0.161025700
0.139332010 0.595208810 0.282302170
0.596021650 0.585099560 0.322276640
0.620008770 0.501310950 0.452573110
0.632356510 0.715843910 0.321005880
0.684272490 0.768744880 0.447010810
0.400187750 0.473970230 0.411526310
0.351760430 0.458597700 0.581091410
0.468526170 0.555990370 0.362162380
0.584317820 0.371497800 0.443457230
0.595106250 0.386800260 0.636198520
0.599676200 0.259286690 0.316910390
0.209763290 0.497128210 0.394667160
0.229265100 0.576551780 0.360302520
0.262373430 0.541946260 0.165741300
0.268158150 0.372471080 0.353252430
0.305055450 0.376438900 0.260658230
0.246558950 0.378487820 0.242692790
0.116622470 0.460749950 0.187412740
0.127592450 0.436831970 0.299652740
0.165505250 0.414634270 0.213869980
0.180616980 0.583187540 0.117725850
0.110930490 0.582799610 0.308328740
0.382816780 0.557773080 0.280203110
0.365738610 0.596827330 0.431673050
0.479770200 0.423866390 0.421518060
0.457239140 0.451434290 0.269357610
0.349427670 0.371133050 0.454916580
0.420660910 0.386599900 0.534062030
0.320253050 0.475205670 0.569371210
0.367933570 0.489210740 0.624603240
0.497001540 0.566024380 0.327259870
0.469804120 0.577513930 0.423672210
0.635025070 0.641489160 0.548918820
0.675601070 0.622622470 0.464484570
0.608706160 0.626439180 0.297429560
0.546849620 0.576205820 0.561537400
0.531801600 0.540446010 0.456755410
0.530052430 0.630687730 0.470266410
0.588168460 0.827523290 0.446875990
0.590953040 0.782741490 0.549182770
0.556808960 0.753104110 0.461119090
0.640135360 0.753294930 0.283017730
0.684462020 0.803422150 0.491912520
0.641175710 0.418571300 0.328174220
0.668987530 0.403210860 0.479958490
0.523024310 0.290216360 0.387543820
0.556580110 0.365111140 0.275204070
0.522730870 0.417526640 0.557280090
0.542420430 0.298597240 0.561351250
0.601349910 0.435491520 0.651613490
0.622097840 0.357656200 0.649919770
0.624343150 0.270577510 0.272924040
0.609274810 0.221608160 0.358181250
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)
0.22137617 0.52573028 0.33620642
0.27334328 0.39551710 0.28743848
0.14314957 0.45451797 0.23745155
0.64169103 0.64156924 0.47654687
0.54790567 0.58371237 0.48862608
0.58893497 0.77709643 0.47624847
0.27527057 0.48872705 0.29436576
0.17474935 0.53421081 0.25523178
0.36634059 0.53817589 0.36997678
0.45356701 0.47279631 0.36577580
0.38066055 0.42002136 0.49560965
0.60253158 0.57775969 0.43210743
0.63685972 0.72743625 0.43126902
0.62983318 0.42298565 0.42477940
0.56467817 0.32210430 0.35445378
0.55964595 0.36793351 0.54970051
0.28784398 0.52157699 0.19641965
0.31488228 0.50941404 0.36546796
0.19921212 0.56030714 0.16102570
0.13933201 0.59520881 0.28230217
0.59602165 0.58509956 0.32227664
0.62000877 0.50131095 0.45257311
0.63235651 0.71584391 0.32100588
0.68427249 0.76874488 0.44701081
0.40018775 0.47397023 0.41152631
0.35176043 0.45859770 0.58109141
0.46852617 0.55599037 0.36216238
0.58431782 0.37149780 0.44345723
0.59510625 0.38680026 0.63619852
0.59967620 0.25928669 0.31691039
0.20976329 0.49712821 0.39466716
0.22926510 0.57655178 0.36030252
0.26237343 0.54194626 0.16574130
0.26815815 0.37247108 0.35325243
0.30505545 0.37643890 0.26065823
0.24655895 0.37848782 0.24269279
0.11662247 0.46074995 0.18741274
0.12759245 0.43683197 0.29965274
0.16550525 0.41463427 0.21386998
0.18061698 0.58318754 0.11772585
0.11093049 0.58279961 0.30832874
0.38281678 0.55777308 0.28020311
0.36573861 0.59682733 0.43167305
0.47977020 0.42386639 0.42151806
0.45723914 0.45143429 0.26935761
0.34942767 0.37113305 0.45491658
0.42066091 0.38659990 0.53406203
0.32025305 0.47520567 0.56937121
0.36793357 0.48921074 0.62460324
0.49700154 0.56602438 0.32725987
0.46980412 0.57751393 0.42367221
0.63502507 0.64148916 0.54891882
0.67560107 0.62262247 0.46448457
0.60870616 0.62643918 0.29742956
0.54684962 0.57620582 0.56153740
0.53180160 0.54044601 0.45675541
0.53005243 0.63068773 0.47026641
0.58816846 0.82752329 0.44687599
0.59095304 0.78274149 0.54918277
0.55680896 0.75310411 0.46111909
0.64013536 0.75329493 0.28301773
0.68446202 0.80342215 0.49191252
0.64117571 0.41857130 0.32817422
0.66898753 0.40321086 0.47995849
0.52302431 0.29021636 0.38754382
0.55658011 0.36511114 0.27520407
0.52273087 0.41752664 0.55728009
0.54242043 0.29859724 0.56135125
0.60134991 0.43549152 0.65161349
0.62209784 0.35765620 0.64991977
0.62434315 0.27057751 0.27292404
0.60927481 0.22160816 0.35818125
position of ions in cartesian coordinates (Angst):
6.64128510 10.51460560 5.04309630
8.20029840 7.91034200 4.31157720
4.29448710 9.09035940 3.56177325
19.25073090 12.83138480 7.14820305
16.43717010 11.67424740 7.32939120
17.66804910 15.54192860 7.14372705
8.25811710 9.77454100 4.41548640
5.24248050 10.68421620 3.82847670
10.99021770 10.76351780 5.54965170
13.60701030 9.45592620 5.48663700
11.41981650 8.40042720 7.43414475
18.07594740 11.55519380 6.48161145
19.10579160 14.54872500 6.46903530
18.89499540 8.45971300 6.37169100
16.94034510 6.44208600 5.31680670
16.78937850 7.35867020 8.24550765
8.63531940 10.43153980 2.94629475
9.44646840 10.18828080 5.48201940
5.97636360 11.20614280 2.41538550
4.17996030 11.90417620 4.23453255
17.88064950 11.70199120 4.83414960
18.60026310 10.02621900 6.78859665
18.97069530 14.31687820 4.81508820
20.52817470 15.37489760 6.70516215
12.00563250 9.47940460 6.17289465
10.55281290 9.17195400 8.71637115
14.05578510 11.11980740 5.43243570
17.52953460 7.42995600 6.65185845
17.85318750 7.73600520 9.54297780
17.99028600 5.18573380 4.75365585
6.29289870 9.94256420 5.92000740
6.87795300 11.53103560 5.40453780
7.87120290 10.83892520 2.48611950
8.04474450 7.44942160 5.29878645
9.15166350 7.52877800 3.90987345
7.39676850 7.56975640 3.64039185
3.49867410 9.21499900 2.81119110
3.82777350 8.73663940 4.49479110
4.96515750 8.29268540 3.20804970
5.41850940 11.66375080 1.76588775
3.32791470 11.65599220 4.62493110
11.48450340 11.15546160 4.20304665
10.97215830 11.93654660 6.47509575
14.39310600 8.47732780 6.32277090
13.71717420 9.02868580 4.04036415
10.48283010 7.42266100 6.82374870
12.61982730 7.73199800 8.01093045
9.60759150 9.50411340 8.54056815
11.03800710 9.78421480 9.36904860
14.91004620 11.32048760 4.90889805
14.09412360 11.55027860 6.35508315
19.05075210 12.82978320 8.23378230
20.26803210 12.45244940 6.96726855
18.26118480 12.52878360 4.46144340
16.40548860 11.52411640 8.42306100
15.95404800 10.80892020 6.85133115
15.90157290 12.61375460 7.05399615
17.64505380 16.55046580 6.70313985
17.72859120 15.65482980 8.23774155
16.70426880 15.06208220 6.91678635
19.20406080 15.06589860 4.24526595
20.53386060 16.06844300 7.37868780
19.23527130 8.37142600 4.92261330
20.06962590 8.06421720 7.19937735
15.69072930 5.80432720 5.81315730
16.69740330 7.30222280 4.12806105
15.68192610 8.35053280 8.35920135
16.27261290 5.97194480 8.42026875
18.04049730 8.70983040 9.77420235
18.66293520 7.15312400 9.74879655
18.73029450 5.41155020 4.09386060
18.27824430 4.43216320 5.37271875
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2386
Maximum index for augmentation-charges 1433 (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) : 0.1450308E+04 (-0.4424156E+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 = 15313.23325934
-Hartree energ DENC = -20829.47351860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39264250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01543922
eigenvalues EBANDS = -1103.67854687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.30834933 eV
energy without entropy = 1450.32378855 energy(sigma->0) = 1450.31349574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221596E+04 (-0.1146092E+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 = 15313.23325934
-Hartree energ DENC = -20829.47351860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39264250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04898315
eigenvalues EBANDS = -2325.33938764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.71193093 eV
energy without entropy = 228.66294778 energy(sigma->0) = 228.69560321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5892001E+03 (-0.5855855E+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 = 15313.23325934
-Hartree energ DENC = -20829.47351860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39264250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02584757
eigenvalues EBANDS = -2914.51635970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.48817671 eV
energy without entropy = -360.51402428 energy(sigma->0) = -360.49679257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7218089E+02 (-0.7189498E+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 = 15313.23325934
-Hartree energ DENC = -20829.47351860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39264250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03283738
eigenvalues EBANDS = -2986.70423508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.66906228 eV
energy without entropy = -432.70189966 energy(sigma->0) = -432.68000807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1649783E+01 (-0.1647067E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2728973 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -20829.47351860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39264250
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03316185
eigenvalues EBANDS = -2988.35434282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.31884555 eV
energy without entropy = -434.35200740 energy(sigma->0) = -434.32989950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4567922E+02 (-0.1476043E+02)
number of electron 184.0000057 magnetization
augmentation part 6.3807631 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21256.99740382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57516049
PAW double counting = 10130.42719665 -9984.92864001
entropy T*S EENTRO = 0.03669464
eigenvalues EBANDS = -2535.22759492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63962203 eV
energy without entropy = -388.67631667 energy(sigma->0) = -388.65185357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3425139E+01 (-0.1297734E+01)
number of electron 184.0000057 magnetization
augmentation part 6.0920267 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
1.2902 1.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21399.68171596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70523582
PAW double counting = 15039.88073955 -14895.10590989
entropy T*S EENTRO = 0.02073690
eigenvalues EBANDS = -2396.50853410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21448273 eV
energy without entropy = -385.23521963 energy(sigma->0) = -385.22139503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1462244E+01 (-0.1853719E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1853675 magnetization
Broyden mixing:
rms(total) = 0.43011E+00 rms(broyden)= 0.43005E+00
rms(prec ) = 0.44997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2593 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21473.99469208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.67197939
PAW double counting = 17281.90414173 -17137.34300866
entropy T*S EENTRO = 0.04943358
eigenvalues EBANDS = -2324.51505807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.75223918 eV
energy without entropy = -383.80167276 energy(sigma->0) = -383.76871704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5224007E+00 (-0.1564110E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1617353 magnetization
Broyden mixing:
rms(total) = 0.11065E+00 rms(broyden)= 0.11049E+00
rms(prec ) = 0.13079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.3327 1.0679 1.0679 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21557.13093520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71327025
PAW double counting = 18932.98299403 -18788.71786180
entropy T*S EENTRO = 0.02585541
eigenvalues EBANDS = -2244.57812611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22983848 eV
energy without entropy = -383.25569390 energy(sigma->0) = -383.23845695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7376441E-01 (-0.1346115E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1499188 magnetization
Broyden mixing:
rms(total) = 0.89318E-01 rms(broyden)= 0.89285E-01
rms(prec ) = 0.10613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.2844 1.2106 0.9228 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21577.69013450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32603901
PAW double counting = 19052.09886905 -18907.82076475
entropy T*S EENTRO = 0.04045467
eigenvalues EBANDS = -2224.58550249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15607407 eV
energy without entropy = -383.19652875 energy(sigma->0) = -383.16955897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4280179E-01 (-0.1035654E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1489326 magnetization
Broyden mixing:
rms(total) = 0.66443E-01 rms(broyden)= 0.66349E-01
rms(prec ) = 0.81159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.2165 1.4739 1.0211 1.0211 0.8121 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21591.39605766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52263120
PAW double counting = 19033.36491090 -18889.02805644
entropy T*S EENTRO = 0.05270359
eigenvalues EBANDS = -2211.10436881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11327229 eV
energy without entropy = -383.16597588 energy(sigma->0) = -383.13084015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1693230E-01 (-0.3215377E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1453518 magnetization
Broyden mixing:
rms(total) = 0.47756E-01 rms(broyden)= 0.47695E-01
rms(prec ) = 0.62133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.1535 2.1535 1.0888 1.0888 0.7142 0.7142 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21603.45072210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72715685
PAW double counting = 19023.19815516 -18878.82783806
entropy T*S EENTRO = 0.04980283
eigenvalues EBANDS = -2199.26785962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09633999 eV
energy without entropy = -383.14614283 energy(sigma->0) = -383.11294094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1519081E-01 (-0.1115385E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1445522 magnetization
Broyden mixing:
rms(total) = 0.38664E-01 rms(broyden)= 0.38635E-01
rms(prec ) = 0.50407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
2.4226 2.4226 1.0882 1.0882 0.8739 0.8739 0.6623 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21617.96946416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95851597
PAW double counting = 19015.09422311 -18870.68591498
entropy T*S EENTRO = 0.05010405
eigenvalues EBANDS = -2185.00357811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08114918 eV
energy without entropy = -383.13125323 energy(sigma->0) = -383.09785053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2620703E-02 (-0.2422330E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1439114 magnetization
Broyden mixing:
rms(total) = 0.38089E-01 rms(broyden)= 0.37955E-01
rms(prec ) = 0.47720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
2.6891 2.6891 1.1053 1.1053 0.9720 0.8089 0.8089 0.5051 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21631.24580224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15284542
PAW double counting = 19005.12139310 -18860.68995606
entropy T*S EENTRO = 0.05490178
eigenvalues EBANDS = -2171.94687542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07852848 eV
energy without entropy = -383.13343026 energy(sigma->0) = -383.09682907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2637782E-02 (-0.1276433E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1412273 magnetization
Broyden mixing:
rms(total) = 0.23360E-01 rms(broyden)= 0.23258E-01
rms(prec ) = 0.30053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.7896 2.6815 1.1314 1.1314 0.9097 0.7109 0.7109 0.7413 0.7413 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21642.44400024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31302303
PAW double counting = 18997.20633406 -18852.75793899
entropy T*S EENTRO = 0.05127020
eigenvalues EBANDS = -2160.91954369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07589070 eV
energy without entropy = -383.12716089 energy(sigma->0) = -383.09298076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6508878E-02 (-0.8417233E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1410040 magnetization
Broyden mixing:
rms(total) = 0.20465E-01 rms(broyden)= 0.20398E-01
rms(prec ) = 0.26123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.5048 2.5001 1.5327 1.1253 1.1253 0.8299 0.8299 0.7586 0.5647 0.5647
0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21648.57948807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36615430
PAW double counting = 18985.37953198 -18840.92806072
entropy T*S EENTRO = 0.05254055
eigenvalues EBANDS = -2154.84804256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08239957 eV
energy without entropy = -383.13494012 energy(sigma->0) = -383.09991309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8576030E-02 (-0.5648327E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1397744 magnetization
Broyden mixing:
rms(total) = 0.18986E-01 rms(broyden)= 0.18924E-01
rms(prec ) = 0.22609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
3.8835 2.4831 1.6347 1.1636 1.1636 0.9100 0.9100 0.7125 0.7125 0.8089
0.6050 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21658.41675058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44855916
PAW double counting = 18968.89415004 -18824.43373062
entropy T*S EENTRO = 0.04980499
eigenvalues EBANDS = -2145.10797354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09097560 eV
energy without entropy = -383.14078059 energy(sigma->0) = -383.10757727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8422031E-02 (-0.3110756E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1397574 magnetization
Broyden mixing:
rms(total) = 0.16350E-01 rms(broyden)= 0.16313E-01
rms(prec ) = 0.18688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
4.8237 2.5291 2.2532 1.1142 1.1142 1.1152 0.8615 0.8615 0.6801 0.6801
0.6035 0.6035 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21663.64944290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47783049
PAW double counting = 18963.75131534 -18819.28842083
entropy T*S EENTRO = 0.05128649
eigenvalues EBANDS = -2139.91693117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09939764 eV
energy without entropy = -383.15068412 energy(sigma->0) = -383.11649313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6753189E-02 (-0.3108833E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1402575 magnetization
Broyden mixing:
rms(total) = 0.11788E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.13474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
5.4841 2.6118 2.4205 1.2007 1.1037 1.1037 0.8962 0.8962 0.7045 0.7045
0.6505 0.6505 0.5982 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21668.09563326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49672926
PAW double counting = 18958.77662899 -18814.31239638
entropy T*S EENTRO = 0.05221280
eigenvalues EBANDS = -2135.49865718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10615082 eV
energy without entropy = -383.15836363 energy(sigma->0) = -383.12355509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5487257E-02 (-0.7887881E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1402728 magnetization
Broyden mixing:
rms(total) = 0.61692E-02 rms(broyden)= 0.61612E-02
rms(prec ) = 0.71471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
5.7767 2.5726 2.5726 1.1925 1.1925 1.2158 0.8303 0.8303 0.8279 0.8279
0.6881 0.6881 0.6322 0.6322 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21669.85075860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49789488
PAW double counting = 18961.04683535 -18816.58271166
entropy T*S EENTRO = 0.05149982
eigenvalues EBANDS = -2133.74936282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11163808 eV
energy without entropy = -383.16313791 energy(sigma->0) = -383.12880469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5499352E-02 (-0.3348538E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1399596 magnetization
Broyden mixing:
rms(total) = 0.32456E-02 rms(broyden)= 0.32331E-02
rms(prec ) = 0.40495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
6.3690 3.0231 2.4418 1.5795 1.3285 1.3285 0.8523 0.8523 0.9055 0.9055
0.6725 0.6725 0.8272 0.6695 0.6695 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21670.71963351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49409200
PAW double counting = 18967.53272144 -18823.06889669
entropy T*S EENTRO = 0.05163387
eigenvalues EBANDS = -2132.88201949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11713743 eV
energy without entropy = -383.16877130 energy(sigma->0) = -383.13434872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5496867E-02 (-0.3089000E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1398656 magnetization
Broyden mixing:
rms(total) = 0.17897E-02 rms(broyden)= 0.17824E-02
rms(prec ) = 0.22661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
7.1612 3.5122 2.3466 2.3466 1.1807 1.1807 1.0643 1.0643 0.8313 0.8313
0.9903 0.6679 0.6679 0.6870 0.6739 0.6739 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21671.59558680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48443745
PAW double counting = 18971.99303894 -18827.52873588
entropy T*S EENTRO = 0.05140908
eigenvalues EBANDS = -2132.00216204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12263430 eV
energy without entropy = -383.17404338 energy(sigma->0) = -383.13977066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2993918E-02 (-0.1546884E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1398283 magnetization
Broyden mixing:
rms(total) = 0.21980E-02 rms(broyden)= 0.21969E-02
rms(prec ) = 0.24590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
7.5562 3.9191 2.4751 2.4751 1.3043 1.3043 1.1827 0.8566 0.8566 0.6720
0.6720 0.9195 0.9195 0.9400 0.7953 0.6815 0.6815 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.01708870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47847311
PAW double counting = 18973.28213574 -18828.81740872
entropy T*S EENTRO = 0.05150206
eigenvalues EBANDS = -2131.57820666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12562822 eV
energy without entropy = -383.17713028 energy(sigma->0) = -383.14279557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1487843E-02 (-0.8402043E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1397548 magnetization
Broyden mixing:
rms(total) = 0.96991E-03 rms(broyden)= 0.96004E-03
rms(prec ) = 0.11591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
7.8806 4.2670 2.5183 2.5183 1.6971 1.2051 1.2051 1.0929 1.0929 0.8463
0.8463 0.6723 0.6723 0.8304 0.8304 0.7551 0.6846 0.6846 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.17656160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47685720
PAW double counting = 18972.57987559 -18828.11537841
entropy T*S EENTRO = 0.05144507
eigenvalues EBANDS = -2131.41831885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12711606 eV
energy without entropy = -383.17856113 energy(sigma->0) = -383.14426442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6874404E-03 (-0.2811563E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1397121 magnetization
Broyden mixing:
rms(total) = 0.86060E-03 rms(broyden)= 0.86024E-03
rms(prec ) = 0.96143E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
8.0231 4.5380 2.4500 2.4500 1.8094 1.7495 1.1724 1.1724 0.8616 0.8616
1.0704 0.6727 0.6727 0.8820 0.8820 0.7987 0.6762 0.6762 0.7082 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.23244761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47621071
PAW double counting = 18971.89954283 -18827.43518943
entropy T*S EENTRO = 0.05142679
eigenvalues EBANDS = -2131.36231173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12780350 eV
energy without entropy = -383.17923029 energy(sigma->0) = -383.14494576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3103013E-03 (-0.7746667E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1397348 magnetization
Broyden mixing:
rms(total) = 0.48692E-03 rms(broyden)= 0.48568E-03
rms(prec ) = 0.56233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
8.3757 5.2612 2.6739 2.5759 2.3110 1.6606 1.1124 1.1124 1.0543 1.0543
0.8552 0.8552 0.6723 0.6723 0.9119 0.9119 0.7915 0.7915 0.6851 0.6851
0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.24483291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47540982
PAW double counting = 18971.47996503 -18827.01559839
entropy T*S EENTRO = 0.05139056
eigenvalues EBANDS = -2131.34941286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12811380 eV
energy without entropy = -383.17950436 energy(sigma->0) = -383.14524399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2513748E-03 (-0.1308040E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1397765 magnetization
Broyden mixing:
rms(total) = 0.41891E-03 rms(broyden)= 0.41792E-03
rms(prec ) = 0.47897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
8.3950 5.4479 2.8602 2.3581 2.1522 1.9251 1.1589 1.1589 1.1770 1.1770
0.8582 0.8582 0.6723 0.6723 0.9219 0.9219 1.0012 0.6826 0.6826 0.7427
0.7427 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.25787687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47500680
PAW double counting = 18971.22394497 -18826.75949351
entropy T*S EENTRO = 0.05139244
eigenvalues EBANDS = -2131.33630394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12836518 eV
energy without entropy = -383.17975762 energy(sigma->0) = -383.14549599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7090404E-04 (-0.1960854E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1397566 magnetization
Broyden mixing:
rms(total) = 0.36364E-03 rms(broyden)= 0.36355E-03
rms(prec ) = 0.41612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
8.5090 5.6426 3.0938 2.5648 1.9435 1.9435 1.5812 1.3379 1.2052 1.2052
0.8553 0.8553 0.9816 0.9816 0.6723 0.6723 0.8638 0.8638 0.8732 0.7417
0.6821 0.6821 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.27769043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47544353
PAW double counting = 18971.55642670 -18827.09202742
entropy T*S EENTRO = 0.05139678
eigenvalues EBANDS = -2131.31695016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12843608 eV
energy without entropy = -383.17983286 energy(sigma->0) = -383.14556834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6232093E-04 (-0.1939398E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1397382 magnetization
Broyden mixing:
rms(total) = 0.22573E-03 rms(broyden)= 0.22546E-03
rms(prec ) = 0.25098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
8.5191 5.9540 3.3232 2.4475 2.0926 2.0926 1.6363 1.2668 1.2668 1.2472
1.2472 0.8558 0.8558 0.6723 0.6723 0.9708 0.9708 0.9101 0.9101 0.7633
0.7633 0.6825 0.6825 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.29149044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47546862
PAW double counting = 18971.56972094 -18827.10531726
entropy T*S EENTRO = 0.05141285
eigenvalues EBANDS = -2131.30325805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12849840 eV
energy without entropy = -383.17991125 energy(sigma->0) = -383.14563602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2725574E-04 (-0.9647577E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1397480 magnetization
Broyden mixing:
rms(total) = 0.14313E-03 rms(broyden)= 0.14184E-03
rms(prec ) = 0.16253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
8.5148 6.0201 3.2838 2.3615 2.0581 2.0581 1.9456 1.4704 1.4704 1.2946
1.2946 0.8560 0.8560 0.6723 0.6723 0.9805 0.9805 0.3866 0.8493 0.8493
0.8876 0.6821 0.6821 0.7239 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.29846386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47542152
PAW double counting = 18971.51767946 -18827.05325776
entropy T*S EENTRO = 0.05142935
eigenvalues EBANDS = -2131.29629931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12852566 eV
energy without entropy = -383.17995501 energy(sigma->0) = -383.14566878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1565448E-04 (-0.5368240E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1397566 magnetization
Broyden mixing:
rms(total) = 0.12637E-03 rms(broyden)= 0.12627E-03
rms(prec ) = 0.14144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
8.6269 6.2613 3.8113 2.4687 2.2234 1.7715 1.6844 1.6844 1.3198 1.3198
1.2538 1.2538 0.8557 0.8557 0.6723 0.6723 0.3866 1.0214 1.0214 0.9076
0.9076 0.9834 0.6825 0.6825 0.7626 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.30210427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47537294
PAW double counting = 18971.47975120 -18827.01533404
entropy T*S EENTRO = 0.05142374
eigenvalues EBANDS = -2131.29261583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12854131 eV
energy without entropy = -383.17996505 energy(sigma->0) = -383.14568256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1157121E-04 (-0.3632178E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1397514 magnetization
Broyden mixing:
rms(total) = 0.89492E-04 rms(broyden)= 0.89430E-04
rms(prec ) = 0.10260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.6549 6.5867 4.1028 2.5494 2.5494 1.9962 1.9962 1.5283 1.5283 1.6744
1.2567 1.2567 0.8560 0.8560 0.6723 0.6723 0.3866 1.0238 1.0238 0.9097
0.9097 0.6825 0.6825 0.9043 0.9043 0.7595 0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.30808781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47546726
PAW double counting = 18971.45388153 -18826.98947120
entropy T*S EENTRO = 0.05142732
eigenvalues EBANDS = -2131.28673493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12855288 eV
energy without entropy = -383.17998021 energy(sigma->0) = -383.14569533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1028348E-04 (-0.4742747E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1397364 magnetization
Broyden mixing:
rms(total) = 0.91585E-04 rms(broyden)= 0.91493E-04
rms(prec ) = 0.96513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
8.8036 6.9817 4.6928 2.8646 2.3493 2.1927 1.8994 1.8994 1.2409 1.2409
1.0710 1.0710 1.1872 1.1872 0.8559 0.8559 0.6723 0.6723 0.3866 0.9659
0.9659 0.9133 0.9133 0.6825 0.6825 0.8528 0.7591 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.31272355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47554143
PAW double counting = 18971.46514987 -18827.00075198
entropy T*S EENTRO = 0.05142167
eigenvalues EBANDS = -2131.28216555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12856317 eV
energy without entropy = -383.17998484 energy(sigma->0) = -383.14570372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3363164E-05 (-0.1652508E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1397364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15313.23325934
-Hartree energ DENC = -21672.31302935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47544950
PAW double counting = 18971.43095041 -18826.96653153
entropy T*S EENTRO = 0.05141860
eigenvalues EBANDS = -2131.28178910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12856653 eV
energy without entropy = -383.17998513 energy(sigma->0) = -383.14570606
--------------------------------------------------------------------------------------------------------
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 -57.5422 2 -57.3917 3 -57.9400 4 -57.6491 5 -57.5449
6 -58.0743 7 -93.0139 8 -93.4864 9 -92.9809 10 -92.7292
11 -92.7724 12 -93.1457 13 -93.6045 14 -93.1279 15 -92.8286
16 -92.7567 17 -79.3266 18 -79.6584 19 -80.4022 20 -80.2098
21 -79.5810 22 -79.7874 23 -80.5309 24 -80.3122 25 -71.9295
26 -72.2318 27 -72.1674 28 -71.9322 29 -72.1492 30 -72.3025
31 -41.6689 32 -41.5737 33 -43.3709 34 -41.1866 35 -41.1406
36 -41.2470 37 -41.7365 38 -41.7729 39 -41.7053 40 -44.7193
41 -44.6513 42 -39.6605 43 -39.7226 44 -39.7031 45 -39.6085
46 -39.7459 47 -39.8203 48 -42.9242 49 -42.9384 50 -42.8070
51 -42.9043 52 -41.8354 53 -41.7464 54 -43.5701 55 -41.4107
56 -41.4317 57 -41.4173 58 -41.8670 59 -41.8843 60 -41.8303
61 -44.8587 62 -44.7841 63 -39.9495 64 -39.8219 65 -39.8611
66 -39.8524 67 -39.7013 68 -39.7946 69 -42.8917 70 -42.8879
71 -43.0189 72 -43.0376
E-fermi : -5.1692 XC(G=0): -1.0197 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1042 2.00000
2 -24.9729 2.00000
3 -24.5608 2.00000
4 -24.4141 2.00000
5 -24.1655 2.00000
6 -24.0286 2.00000
7 -23.6382 2.00000
8 -23.4932 2.00000
9 -20.5910 2.00000
10 -20.4948 2.00000
11 -20.3364 2.00000
12 -20.3082 2.00000
13 -19.5356 2.00000
14 -19.4660 2.00000
15 -17.3676 2.00000
16 -17.1966 2.00000
17 -16.8868 2.00000
18 -16.6664 2.00000
19 -16.4335 2.00000
20 -16.2420 2.00000
21 -13.7288 2.00000
22 -13.5560 2.00000
23 -13.3921 2.00000
24 -13.1785 2.00000
25 -12.7684 2.00000
26 -12.7528 2.00000
27 -12.5861 2.00000
28 -12.4750 2.00000
29 -12.2735 2.00000
30 -12.0455 2.00000
31 -11.7150 2.00000
32 -11.5499 2.00000
33 -11.4248 2.00000
34 -11.3523 2.00000
35 -11.3063 2.00000
36 -11.2911 2.00000
37 -10.5583 2.00000
38 -10.4974 2.00000
39 -10.3284 2.00000
40 -10.1495 2.00000
41 -10.0694 2.00000
42 -9.9099 2.00000
43 -9.8913 2.00000
44 -9.7539 2.00000
45 -9.6893 2.00000
46 -9.6529 2.00000
47 -9.5689 2.00000
48 -9.5306 2.00000
49 -9.4747 2.00000
50 -9.3880 2.00000
51 -9.2936 2.00000
52 -9.2220 2.00000
53 -9.1217 2.00000
54 -9.0536 2.00000
55 -9.0326 2.00000
56 -8.8737 2.00000
57 -8.8493 2.00000
58 -8.6669 2.00000
59 -8.6198 2.00000
60 -8.6048 2.00000
61 -8.4971 2.00000
62 -8.3649 2.00000
63 -8.1968 2.00000
64 -8.1655 2.00000
65 -8.1531 2.00000
66 -8.0246 2.00000
67 -7.9179 2.00000
68 -7.8714 2.00000
69 -7.8316 2.00000
70 -7.7559 2.00000
71 -7.5348 2.00000
72 -7.4577 2.00000
73 -7.4391 2.00000
74 -7.3250 2.00000
75 -7.1947 2.00000
76 -7.1321 2.00000
77 -7.0535 2.00000
78 -6.9907 2.00000
79 -6.8892 2.00000
80 -6.8213 2.00000
81 -6.8030 2.00000
82 -6.6736 2.00000
83 -6.6627 2.00000
84 -6.5014 2.00000
85 -6.0934 2.00000
86 -6.0431 2.00000
87 -5.8884 2.00000
88 -5.8239 2.00004
89 -5.4220 2.07046
90 -5.3736 2.05455
91 -5.3352 1.99474
92 -5.2986 1.88021
93 -0.8377 -0.00000
94 -0.7422 -0.00000
95 -0.4025 -0.00000
96 -0.2795 -0.00000
97 -0.1919 -0.00000
98 -0.1063 -0.00000
99 -0.0248 -0.00000
100 0.0131 -0.00000
101 0.1651 0.00000
102 0.2423 0.00000
103 0.2675 0.00000
104 0.3432 0.00000
105 0.3887 0.00000
106 0.4161 0.00000
107 0.5187 0.00000
108 0.5656 0.00000
109 0.5751 0.00000
110 0.6233 0.00000
111 0.6692 0.00000
112 0.6795 0.00000
113 0.7024 0.00000
114 0.7219 0.00000
115 0.7661 0.00000
116 0.8003 0.00000
117 0.8131 0.00000
118 0.8311 0.00000
119 0.8536 0.00000
120 0.8847 0.00000
121 0.9116 0.00000
122 0.9351 0.00000
123 0.9787 0.00000
124 1.0528 0.00000
125 1.0764 0.00000
126 1.0925 0.00000
127 1.1211 0.00000
128 1.1468 0.00000
129 1.1533 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.100 0.200 -0.040 0.015 0.031 -0.007
-3.071 1.329 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 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 4780.84117 4661.71509 5870.66425 703.78021 -481.51001 1201.63079
Hartree 6739.05894 6788.01476 8145.23600 616.32323 -412.23857 1166.43131
E(xc) -723.91468 -724.36899 -724.12850 0.17462 -0.29188 -0.05896
Local -13508.67541-13439.37232-15986.58048 -1315.78849 873.42104 -2372.75541
n-local -65.28623 -61.36704 -63.85093 -0.36774 0.03748 -1.95288
augment 10.83621 10.10169 10.00917 -0.30808 1.38954 0.02229
Kinetic 2747.90803 2741.71203 2723.80971 -1.49965 19.39308 8.74765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4692360 -10.8020207 -12.0780240 2.3141101 0.2006935 2.0647724
in kB -1.1516515 -1.9229725 -2.1501263 0.4119572 0.0357274 0.3675702
external PRESSURE = -1.7415834 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 -.310E+02 -.107E+03 -.104E+03 0.296E+02 0.103E+03 -.121E+01 0.137E+01 0.326E+01 0.180E-05 -.233E-04 0.128E-04
0.639E+02 0.184E+03 0.282E+02 -.636E+02 -.181E+03 -.280E+02 -.321E+00 -.306E+01 -.274E+00 0.183E-04 0.587E-05 0.141E-04
0.159E+03 0.112E+03 0.251E+02 -.157E+03 -.109E+03 -.249E+02 -.167E+01 -.260E+01 -.249E+00 0.182E-04 0.225E-04 0.136E-04
-.148E+03 -.338E+02 -.102E+03 0.146E+03 0.344E+02 0.998E+02 0.200E+01 -.801E+00 0.258E+01 -.199E-04 -.499E-04 -.609E-05
0.544E+02 -.772E+02 -.119E+03 -.516E+02 0.775E+02 0.119E+03 -.304E+01 -.183E+00 0.337E+00 0.661E-04 -.532E-04 0.116E-04
0.503E+02 -.154E+03 -.623E+02 -.482E+02 0.153E+03 0.611E+02 -.209E+01 0.167E+01 0.119E+01 0.144E-04 -.954E-04 0.417E-04
0.916E+02 0.561E+02 0.363E+00 -.937E+02 -.578E+02 -.179E+01 0.202E+01 0.168E+01 0.140E+01 0.356E-04 -.489E-05 0.537E-04
0.122E+03 0.232E+02 -.211E+02 -.122E+03 -.260E+02 0.228E+02 0.954E-01 0.285E+01 -.172E+01 -.169E-04 -.125E-04 0.455E-04
-.868E+01 -.160E+03 0.236E+02 0.101E+02 0.162E+03 -.252E+02 -.143E+01 -.215E+01 0.156E+01 -.972E-04 0.258E-04 -.285E-05
-.373E+02 0.106E+03 0.784E+02 0.385E+02 -.106E+03 -.789E+02 -.144E+01 -.791E+00 0.207E+00 0.932E-04 0.469E-04 -.248E-05
0.263E+02 0.165E+03 -.835E+02 -.265E+02 -.167E+03 0.845E+02 0.227E+00 0.228E+01 -.103E+01 -.412E-04 -.366E-04 0.405E-04
-.640E+02 -.560E+02 -.448E+02 0.621E+02 0.592E+02 0.466E+02 0.188E+01 -.330E+01 -.190E+01 0.111E-03 -.264E-03 0.137E-03
-.439E+02 -.952E+02 -.530E+02 0.425E+02 0.947E+02 0.558E+02 0.147E+01 0.473E+00 -.273E+01 0.123E-04 -.705E-04 0.130E-04
-.219E+03 0.105E+03 0.529E+02 0.221E+03 -.108E+03 -.543E+02 -.206E+01 0.238E+01 0.155E+01 -.776E-04 0.217E-03 0.151E-03
0.440E+02 0.108E+03 0.927E+02 -.459E+02 -.109E+03 -.944E+02 0.203E+01 0.456E+00 0.181E+01 -.321E-04 0.166E-03 0.144E-03
0.615E+02 0.120E+03 -.106E+03 -.629E+02 -.120E+03 0.108E+03 0.145E+01 0.280E-01 -.199E+01 0.154E-03 0.664E-04 0.560E-04
-.749E+02 -.637E+02 0.265E+03 0.111E+03 0.608E+02 -.275E+03 -.359E+02 0.292E+01 0.105E+02 0.494E-05 -.328E-04 0.479E-04
0.912E+02 -.573E+02 -.107E+03 -.980E+02 0.546E+02 0.125E+03 0.678E+01 0.277E+01 -.179E+02 -.727E-04 -.269E-04 0.197E-04
0.726E+02 -.113E+03 0.243E+03 -.388E+02 0.104E+03 -.242E+03 -.339E+02 0.843E+01 -.176E+01 -.118E-04 -.573E-04 0.308E-04
0.242E+03 -.228E+03 -.521E+02 -.226E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.851E+01 0.200E-04 -.604E-04 0.620E-04
-.387E+02 0.113E+02 0.297E+03 0.214E+02 -.397E+02 -.313E+03 0.173E+02 0.285E+02 0.165E+02 0.829E-04 0.975E-05 0.454E-04
-.230E+03 0.502E+02 -.765E+02 0.234E+03 -.496E+02 0.901E+02 -.420E+01 -.636E+00 -.136E+02 -.208E-05 -.794E-04 0.142E-03
-.914E+02 -.122E+03 0.255E+03 0.809E+02 0.889E+02 -.261E+03 0.105E+02 0.332E+02 0.556E+01 0.786E-05 -.138E-03 -.709E-05
-.316E+03 -.178E+03 -.254E+02 0.343E+03 0.164E+03 0.199E+01 -.267E+02 0.140E+02 0.233E+02 -.454E-04 -.181E-03 -.697E-05
0.129E+02 0.598E+02 -.156E+02 -.133E+02 -.615E+02 0.166E+02 0.466E+00 0.161E+01 -.104E+01 -.686E-04 -.241E-04 -.185E-04
0.105E+03 0.418E+02 -.208E+03 -.104E+03 -.570E+02 0.212E+03 -.988E+00 0.152E+02 -.351E+01 -.373E-04 0.169E-04 0.107E-04
0.371E+02 -.137E+03 0.973E+02 -.536E+02 0.140E+03 -.108E+03 0.165E+02 -.327E+01 0.104E+02 0.121E-03 0.635E-04 0.192E-04
-.553E+02 0.138E+03 0.208E+01 0.541E+02 -.138E+03 -.173E+01 0.119E+01 0.663E+00 -.537E+00 0.462E-04 0.601E-04 0.153E-03
-.806E+02 0.837E+02 -.216E+03 0.677E+02 -.889E+02 0.221E+03 0.130E+02 0.522E+01 -.539E+01 -.547E-04 0.129E-04 -.892E-04
-.783E+02 0.188E+03 0.103E+03 0.642E+02 -.189E+03 -.109E+03 0.140E+02 0.139E+01 0.612E+01 0.682E-04 0.172E-03 0.157E-03
0.455E+02 0.278E+02 -.720E+02 -.472E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.222E-05 0.172E-05 0.387E-05
0.108E+02 -.739E+02 -.428E+02 -.961E+01 0.788E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.149E-05 -.805E-05 0.578E-05
0.468E+02 -.467E+02 0.777E+02 -.529E+02 0.501E+02 -.817E+02 0.612E+01 -.339E+01 0.393E+01 0.485E-05 -.687E-05 0.579E-05
0.282E+02 0.635E+02 -.495E+02 -.289E+02 -.658E+02 0.543E+02 0.720E+00 0.230E+01 -.481E+01 0.715E-05 0.124E-05 -.644E-05
-.344E+02 0.604E+02 0.341E+02 0.390E+02 -.623E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 -.546E-05 -.302E-05 0.915E-05
0.509E+02 0.584E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.917E-05 0.723E-06 0.672E-05
0.730E+02 0.143E+02 0.469E+02 -.769E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 -.548E-06 0.315E-05 -.235E-05
0.579E+02 0.405E+02 -.475E+02 -.602E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.973E-07 0.557E-05 0.103E-04
0.428E+01 0.678E+02 0.278E+02 -.103E+01 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 0.481E-05 0.310E-05 0.564E-06
0.657E+02 -.598E+02 0.934E+02 -.703E+02 0.638E+02 -.991E+02 0.459E+01 -.396E+01 0.565E+01 -.127E-04 0.148E-05 -.138E-04
0.114E+03 0.374E+00 -.449E+02 -.122E+03 -.225E+01 0.483E+02 0.735E+01 0.187E+01 -.335E+01 0.122E-04 -.273E-05 0.848E-05
-.755E+01 -.346E+02 0.503E+02 0.853E+01 0.354E+02 -.532E+02 -.108E+01 -.869E+00 0.288E+01 0.224E-05 0.956E-05 -.418E-05
0.114E+02 -.631E+02 -.285E+02 -.114E+02 0.655E+02 0.304E+02 0.355E-01 -.242E+01 -.189E+01 -.324E-05 0.585E-05 0.482E-05
-.692E+01 0.383E+02 -.981E+01 0.844E+01 -.400E+02 0.113E+02 -.153E+01 0.194E+01 -.166E+01 0.290E-04 -.101E-04 0.129E-04
-.322E+01 0.255E+02 0.579E+02 0.331E+01 -.264E+02 -.605E+02 -.228E+00 0.815E+00 0.285E+01 0.878E-05 0.807E-06 -.781E-05
0.285E+02 0.606E+02 -.231E+01 -.305E+02 -.628E+02 0.105E+01 0.195E+01 0.206E+01 0.130E+01 -.411E-05 -.958E-05 -.484E-05
-.138E+02 0.442E+02 -.338E+02 0.162E+02 -.456E+02 0.350E+02 -.251E+01 0.142E+01 -.121E+01 0.393E-05 -.672E-05 -.478E-05
0.876E+02 -.193E+02 -.263E+02 -.944E+02 0.216E+02 0.252E+02 0.673E+01 -.226E+01 0.121E+01 0.140E-05 0.166E-05 0.182E-05
-.175E+02 -.435E+02 -.795E+02 0.209E+02 0.477E+02 0.841E+02 -.341E+01 -.423E+01 -.468E+01 -.861E-05 0.322E-05 -.407E-05
-.433E+02 -.317E+02 0.632E+02 0.492E+02 0.334E+02 -.670E+02 -.588E+01 -.144E+01 0.377E+01 -.165E-04 0.203E-05 0.169E-04
0.129E+02 -.576E+02 -.615E+02 -.126E+02 0.609E+02 0.679E+02 -.156E+00 -.309E+01 -.648E+01 0.113E-04 -.410E-05 -.245E-04
-.209E+02 -.110E+02 -.862E+02 0.202E+02 0.111E+02 0.914E+02 0.949E+00 0.438E-01 -.518E+01 -.534E-05 -.801E-05 0.131E-05
-.966E+02 0.160E+02 -.730E+01 0.102E+03 -.177E+02 0.654E+01 -.493E+01 0.188E+01 0.858E+00 -.105E-04 -.135E-04 -.392E-05
-.381E+02 -.620E+02 0.791E+02 0.410E+02 0.685E+02 -.822E+02 -.302E+01 -.662E+01 0.321E+01 0.334E-04 0.533E-04 -.236E-04
0.103E+02 -.909E+01 -.855E+02 -.104E+02 0.842E+01 0.905E+02 0.222E+00 0.757E+00 -.527E+01 0.124E-04 -.875E-05 0.554E-05
0.282E+02 0.287E+02 -.433E+00 -.309E+02 -.329E+02 -.162E+01 0.235E+01 0.430E+01 0.234E+01 0.173E-04 -.148E-04 0.166E-05
0.394E+02 -.673E+02 -.894E+01 -.417E+02 0.712E+02 0.787E+01 0.244E+01 -.433E+01 0.126E+01 0.536E-05 -.125E-05 0.224E-05
0.105E+02 -.829E+02 0.142E+02 -.106E+02 0.878E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 0.854E-06 -.155E-04 0.555E-05
0.334E+01 -.368E+02 -.736E+02 -.311E+01 0.373E+02 0.789E+02 -.221E+00 -.570E+00 -.533E+01 0.173E-05 -.170E-04 0.284E-04
0.613E+02 -.168E+02 -.194E-02 -.660E+02 0.145E+02 -.111E+01 0.476E+01 0.231E+01 0.110E+01 -.397E-05 -.241E-04 0.540E-05
-.359E+02 -.896E+02 0.875E+02 0.379E+02 0.960E+02 -.927E+02 -.200E+01 -.630E+01 0.506E+01 0.392E-05 -.137E-04 -.161E-04
-.381E+02 -.908E+02 -.718E+02 0.384E+02 0.969E+02 0.776E+02 -.298E+00 -.605E+01 -.579E+01 -.631E-05 -.292E-04 0.560E-05
-.488E+02 0.154E+02 0.524E+02 0.496E+02 -.156E+02 -.555E+02 -.721E+00 0.123E+00 0.301E+01 0.922E-06 0.158E-04 0.235E-04
-.737E+02 0.262E+02 -.192E+02 0.762E+02 -.271E+02 0.210E+02 -.243E+01 0.803E+00 -.173E+01 -.227E-04 0.120E-04 0.894E-05
0.353E+02 0.474E+02 0.128E+01 -.380E+02 -.488E+02 -.277E+00 0.264E+01 0.134E+01 -.100E+01 -.183E-05 0.220E-04 0.204E-04
0.454E+01 0.314E+01 0.548E+02 -.509E+01 -.131E+01 -.573E+02 0.539E+00 -.180E+01 0.250E+01 0.818E-06 0.185E-04 0.279E-04
0.309E+02 -.494E+00 -.321E+02 -.332E+02 0.252E+01 0.324E+02 0.232E+01 -.203E+01 -.236E+00 0.471E-04 -.104E-04 0.426E-06
0.159E+02 0.599E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.111E+01 0.286E+01 -.392E+00 0.265E-04 0.346E-04 -.499E-05
-.304E+02 -.571E+02 -.569E+02 0.316E+02 0.639E+02 0.586E+02 -.125E+01 -.684E+01 -.170E+01 -.162E-04 -.727E-04 -.405E-04
-.777E+02 0.580E+02 -.460E+02 0.833E+02 -.621E+02 0.475E+02 -.562E+01 0.412E+01 -.152E+01 -.636E-04 0.500E-04 -.374E-04
-.718E+02 0.121E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 0.459E-04 0.370E-04 -.100E-04
-.365E+02 0.841E+02 -.327E+02 0.385E+02 -.895E+02 0.370E+02 -.196E+01 0.539E+01 -.433E+01 0.192E-04 -.904E-05 0.527E-04
-----------------------------------------------------------------------------------------------
0.348E+02 -.554E+02 -.325E+02 -.334E-12 -.128E-12 -.426E-12 -.347E+02 0.553E+02 0.325E+02 0.424E-03 -.330E-03 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64129 10.51461 5.04310 -0.015589 -0.007659 -0.020626
8.20030 7.91034 4.31158 -0.000630 -0.013903 0.002252
4.29449 9.09036 3.56177 0.003160 0.005379 -0.006700
19.25073 12.83138 7.14820 -0.041152 -0.194779 0.018271
16.43717 11.67425 7.32939 -0.221231 0.184195 -0.097768
17.66805 15.54193 7.14373 0.011161 -0.013992 0.007447
8.25812 9.77454 4.41549 -0.068664 -0.015679 -0.028056
5.24248 10.68422 3.82848 -0.030076 0.004918 -0.002419
10.99022 10.76352 5.54965 0.030159 -0.074196 0.002893
13.60701 9.45593 5.48664 -0.216382 -0.396766 -0.296076
11.41982 8.40043 7.43414 0.045774 0.209506 -0.059716
18.07595 11.55519 6.48161 -0.005700 -0.106452 -0.157356
19.10579 14.54872 6.46904 0.075193 -0.061398 0.005358
18.89500 8.45971 6.37169 0.031435 0.194093 0.145193
16.94035 6.44209 5.31681 0.113466 0.007864 0.111723
16.78938 7.35867 8.24551 0.038731 0.044973 0.075907
8.63532 10.43154 2.94629 -0.019177 0.001072 -0.024110
9.44647 10.18828 5.48202 -0.065283 0.045730 0.049617
5.97636 11.20614 2.41539 -0.014228 0.020268 -0.019279
4.17996 11.90418 4.23453 -0.027635 -0.004271 0.019043
17.88065 11.70199 4.83415 0.025073 0.103376 0.167983
18.60026 10.02622 6.78860 0.162694 -0.020887 0.012527
18.97070 14.31688 4.81509 0.020675 0.030421 0.022367
20.52817 15.37490 6.70516 0.068947 0.111719 -0.084682
12.00563 9.47940 6.17289 0.017456 -0.039385 -0.059848
10.55281 9.17195 8.71637 0.084165 -0.095061 -0.098709
14.05579 11.11981 5.43244 0.068793 -0.160882 0.002554
17.52953 7.42996 6.65186 -0.039756 -0.091056 -0.183041
17.85319 7.73601 9.54298 0.083095 -0.012193 0.054780
17.99029 5.18573 4.75366 -0.073512 0.081170 0.019153
6.29290 9.94256 5.92001 -0.002481 -0.000899 0.004930
6.87795 11.53104 5.40454 0.005029 0.004266 -0.000238
7.87120 10.83893 2.48612 0.012860 -0.009087 0.004454
8.04474 7.44942 5.29879 -0.003493 0.002319 -0.005593
9.15166 7.52878 3.90987 -0.007620 0.002402 0.002934
7.39677 7.56976 3.64039 0.003773 -0.000445 0.004079
3.49867 9.21500 2.81119 0.003661 0.001960 0.000931
3.82777 8.73664 4.49479 0.000131 0.005492 -0.000948
4.96516 8.29269 3.20805 -0.004516 -0.001612 -0.001196
5.41851 11.66375 1.76589 0.011326 -0.010714 0.019714
3.32791 11.65599 4.62493 0.022984 -0.003404 -0.008577
11.48450 11.15546 4.20305 -0.095331 -0.006131 -0.012263
10.97216 11.93655 6.47510 0.004384 -0.018056 -0.020707
14.39311 8.47733 6.32277 -0.003534 0.189888 -0.122926
13.71717 9.02869 4.04036 -0.133058 -0.060445 0.264728
10.48283 7.42266 6.82375 -0.074723 -0.095525 0.037212
12.61983 7.73200 8.01093 -0.023902 -0.013917 0.010877
9.60759 9.50411 8.54057 -0.018283 0.025765 0.023918
11.03801 9.78421 9.36905 -0.026175 -0.005291 -0.015803
14.91005 11.32049 4.90890 -0.038888 0.234021 -0.005827
14.09412 11.55028 6.35508 0.098701 0.209499 -0.092997
19.05075 12.82978 8.23378 0.241237 0.084283 0.019904
20.26803 12.45245 6.96727 0.159231 0.158494 0.104001
18.26118 12.52878 4.46144 -0.094801 -0.097040 0.102429
16.40549 11.52412 8.42306 0.183616 0.084140 -0.221376
15.95405 10.80892 6.85133 -0.413970 0.124245 0.283020
15.90157 12.61375 7.05400 0.150507 -0.484656 0.188110
17.64505 16.55047 6.70314 0.000965 0.009952 -0.009070
17.72859 15.65483 8.23774 0.012425 -0.004437 -0.004490
16.70427 15.06208 6.91679 0.012954 -0.015605 -0.011547
19.20406 15.06590 4.24527 0.001062 0.026953 -0.051158
20.53386 16.06844 7.37869 0.029795 0.113529 0.067851
19.23527 8.37143 4.92261 0.011277 -0.047254 -0.062636
20.06963 8.06422 7.19938 0.020258 -0.063384 -0.020076
15.69073 5.80433 5.81316 -0.031407 -0.018887 0.004425
16.69740 7.30222 4.12806 -0.010810 0.023329 -0.032501
15.68193 8.35053 8.35920 -0.000692 -0.007759 0.008991
16.27261 5.97194 8.42027 -0.004823 -0.028584 -0.002108
18.04050 8.70983 9.77420 -0.003868 -0.080147 -0.012928
18.66294 7.15312 9.74880 -0.052461 0.063535 -0.011104
18.73029 5.41155 4.09386 0.014866 0.002336 -0.020987
18.27824 4.43216 5.37272 0.002835 -0.029253 0.015865
-----------------------------------------------------------------------------------
total drift: 0.056926 -0.034791 0.016415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1285665307 eV
energy without entropy= -383.1799851294 energy(sigma->0) = -383.14570606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.192
4 0.673 1.505 0.013 2.191
5 0.672 1.507 0.017 2.197
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.965
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.906
10 0.681 0.984 0.237 1.903
11 0.679 0.980 0.233 1.892
12 0.668 0.970 0.341 1.980
13 0.673 0.963 0.321 1.957
14 0.674 0.966 0.274 1.914
15 0.679 0.978 0.233 1.891
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.215
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.943 0.010 4.197
22 1.233 2.979 0.004 4.217
23 1.242 2.952 0.010 4.205
24 1.245 2.947 0.011 4.203
25 0.974 2.193 0.006 3.173
26 0.963 2.233 0.014 3.210
27 0.976 2.222 0.015 3.213
28 0.975 2.194 0.006 3.175
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.210
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.149 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.160 0.002 0.000 0.162
56 0.162 0.002 0.000 0.164
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 718.343
User time (sec): 639.951
System time (sec): 78.392
Elapsed time (sec): 720.787
Maximum memory used (kb): 1305708.
Average memory used (kb): N/A
Minor page faults: 388718
Major page faults: 0
Voluntary context switches: 12654