iterations/neb0_image08_iter6_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:30:32
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 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.286- 34 1.10 36 1.10 35 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 0.640 0.640 0.477- 53 1.10 52 1.11 13 1.86 12 1.87
5 0.546 0.583 0.483- 55 1.06 56 1.11 57 1.13 12 1.82
6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 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 0.369- 45 1.47 44 1.51 27 1.71 25 1.71
11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.71 25 1.76
12 0.600 0.576 0.431- 22 1.64 21 1.67 5 1.82 4 1.87
13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.566 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.74 28 1.75
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.364- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.584 0.320- 54 0.99 12 1.67
22 0.620 0.502 0.454- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.411- 10 1.71 9 1.75 11 1.76
26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.71
27 0.473 0.553 0.371- 51 1.05 50 1.05 10 1.71
28 0.585 0.372 0.445- 14 1.73 16 1.75 15 1.77
29 0.596 0.387 0.637- 70 1.02 69 1.02 16 1.74
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.304 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.479 0.422 0.423- 10 1.51
45 0.458 0.456 0.273- 10 1.47
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.500 0.568 0.330- 27 1.05
51 0.480 0.576 0.432- 27 1.05
52 0.635 0.642 0.550- 4 1.11
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.99
55 0.543 0.573 0.552- 5 1.06
56 0.526 0.544 0.451- 5 1.11
57 0.529 0.632 0.468- 5 1.13
58 0.589 0.828 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.49
64 0.669 0.403 0.481- 14 1.49
65 0.524 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.50
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.651- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 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)
0.220776060 0.525841540 0.335302680
0.272753240 0.395664590 0.286406950
0.142549920 0.454611360 0.236543190
0.639544990 0.640001130 0.477257090
0.546038450 0.583230100 0.483098690
0.589478060 0.777107760 0.477248950
0.274750990 0.488823070 0.293470660
0.174110110 0.534323250 0.254266110
0.366179680 0.537904120 0.369542230
0.453991100 0.472581690 0.368753070
0.380361650 0.421177250 0.494482550
0.600425710 0.576354410 0.430564970
0.637103260 0.726645490 0.432628880
0.630136890 0.423269980 0.425828900
0.565549050 0.321606640 0.355376670
0.559995160 0.367989460 0.549675590
0.287322580 0.521987130 0.195672760
0.314715710 0.509208730 0.364377790
0.198597710 0.560200430 0.159999450
0.138744660 0.595413240 0.281172460
0.597330340 0.584397910 0.319920940
0.619569530 0.501582110 0.453717360
0.632736540 0.715826120 0.322035000
0.684647660 0.767995940 0.448214130
0.401032570 0.475147080 0.411076120
0.351445990 0.458659510 0.579289350
0.473124500 0.552955710 0.370819710
0.584941750 0.371577190 0.444509250
0.595554550 0.386811780 0.637494160
0.600275200 0.259472190 0.318132870
0.209184280 0.497217420 0.393743240
0.228626630 0.576652590 0.359449770
0.261788310 0.542046560 0.164912260
0.267604180 0.372695070 0.352264990
0.304477950 0.376639720 0.259651990
0.245987220 0.378557760 0.241728860
0.116038590 0.460789070 0.186470470
0.127019300 0.436849720 0.298715820
0.164965120 0.414804980 0.212905200
0.180103790 0.583240150 0.116780250
0.110370540 0.583103270 0.307260770
0.382566660 0.558036890 0.279644470
0.365059700 0.596880750 0.430532350
0.479430470 0.421629050 0.422699730
0.457559360 0.456101580 0.273388580
0.349087610 0.371774430 0.453619180
0.420043780 0.386682830 0.533135480
0.319858720 0.475203580 0.568378340
0.367398270 0.489079290 0.623250830
0.499756880 0.568307360 0.330455600
0.479608280 0.576277310 0.432032880
0.635247790 0.641504510 0.550413800
0.673518970 0.621254970 0.464953750
0.609940740 0.626854170 0.298024190
0.543465410 0.572626170 0.552282750
0.525525620 0.544240190 0.450805720
0.528813160 0.632155450 0.468103770
0.588705950 0.827518590 0.447887930
0.591520150 0.782610760 0.550217970
0.557387640 0.752943040 0.462084610
0.640768610 0.753279900 0.284122190
0.685013140 0.803040700 0.492829370
0.641774240 0.418519520 0.329147400
0.669421410 0.403213030 0.480719560
0.523565290 0.290182150 0.388398750
0.557151500 0.365052080 0.275947840
0.523141800 0.417400060 0.557090100
0.543021620 0.298614490 0.562325470
0.602012500 0.435462920 0.652505120
0.622531650 0.357625700 0.650661720
0.624949270 0.270513580 0.274029690
0.609882130 0.221754710 0.359356820
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)
0.22077606 0.52584154 0.33530268
0.27275324 0.39566459 0.28640695
0.14254992 0.45461136 0.23654319
0.63954499 0.64000113 0.47725709
0.54603845 0.58323010 0.48309869
0.58947806 0.77710776 0.47724895
0.27475099 0.48882307 0.29347066
0.17411011 0.53432325 0.25426611
0.36617968 0.53790412 0.36954223
0.45399110 0.47258169 0.36875307
0.38036165 0.42117725 0.49448255
0.60042571 0.57635441 0.43056497
0.63710326 0.72664549 0.43262888
0.63013689 0.42326998 0.42582890
0.56554905 0.32160664 0.35537667
0.55999516 0.36798946 0.54967559
0.28732258 0.52198713 0.19567276
0.31471571 0.50920873 0.36437779
0.19859771 0.56020043 0.15999945
0.13874466 0.59541324 0.28117246
0.59733034 0.58439791 0.31992094
0.61956953 0.50158211 0.45371736
0.63273654 0.71582612 0.32203500
0.68464766 0.76799594 0.44821413
0.40103257 0.47514708 0.41107612
0.35144599 0.45865951 0.57928935
0.47312450 0.55295571 0.37081971
0.58494175 0.37157719 0.44450925
0.59555455 0.38681178 0.63749416
0.60027520 0.25947219 0.31813287
0.20918428 0.49721742 0.39374324
0.22862663 0.57665259 0.35944977
0.26178831 0.54204656 0.16491226
0.26760418 0.37269507 0.35226499
0.30447795 0.37663972 0.25965199
0.24598722 0.37855776 0.24172886
0.11603859 0.46078907 0.18647047
0.12701930 0.43684972 0.29871582
0.16496512 0.41480498 0.21290520
0.18010379 0.58324015 0.11678025
0.11037054 0.58310327 0.30726077
0.38256666 0.55803689 0.27964447
0.36505970 0.59688075 0.43053235
0.47943047 0.42162905 0.42269973
0.45755936 0.45610158 0.27338858
0.34908761 0.37177443 0.45361918
0.42004378 0.38668283 0.53313548
0.31985872 0.47520358 0.56837834
0.36739827 0.48907929 0.62325083
0.49975688 0.56830736 0.33045560
0.47960828 0.57627731 0.43203288
0.63524779 0.64150451 0.55041380
0.67351897 0.62125497 0.46495375
0.60994074 0.62685417 0.29802419
0.54346541 0.57262617 0.55228275
0.52552562 0.54424019 0.45080572
0.52881316 0.63215545 0.46810377
0.58870595 0.82751859 0.44788793
0.59152015 0.78261076 0.55021797
0.55738764 0.75294304 0.46208461
0.64076861 0.75327990 0.28412219
0.68501314 0.80304070 0.49282937
0.64177424 0.41851952 0.32914740
0.66942141 0.40321303 0.48071956
0.52356529 0.29018215 0.38839875
0.55715150 0.36505208 0.27594784
0.52314180 0.41740006 0.55709010
0.54302162 0.29861449 0.56232547
0.60201250 0.43546292 0.65250512
0.62253165 0.35762570 0.65066172
0.62494927 0.27051358 0.27402969
0.60988213 0.22175471 0.35935682
position of ions in cartesian coordinates (Angst):
6.62328180 10.51683080 5.02954020
8.18259720 7.91329180 4.29610425
4.27649760 9.09222720 3.54814785
19.18634970 12.80002260 7.15885635
16.38115350 11.66460200 7.24648035
17.68434180 15.54215520 7.15873425
8.24252970 9.77646140 4.40205990
5.22330330 10.68646500 3.81399165
10.98539040 10.75808240 5.54313345
13.61973300 9.45163380 5.53129605
11.41084950 8.42354500 7.41723825
18.01277130 11.52708820 6.45847455
19.11309780 14.53290980 6.48943320
18.90410670 8.46539960 6.38743350
16.96647150 6.43213280 5.33065005
16.79985480 7.35978920 8.24513385
8.61967740 10.43974260 2.93509140
9.44147130 10.18417460 5.46566685
5.95793130 11.20400860 2.39999175
4.16233980 11.90826480 4.21758690
17.91991020 11.68795820 4.79881410
18.58708590 10.03164220 6.80576040
18.98209620 14.31652240 4.83052500
20.53942980 15.35991880 6.72321195
12.03097710 9.50294160 6.16614180
10.54337970 9.17319020 8.68934025
14.19373500 11.05911420 5.56229565
17.54825250 7.43154380 6.66763875
17.86663650 7.73623560 9.56241240
18.00825600 5.18944380 4.77199305
6.27552840 9.94434840 5.90614860
6.85879890 11.53305180 5.39174655
7.85364930 10.84093120 2.47368390
8.02812540 7.45390140 5.28397485
9.13433850 7.53279440 3.89477985
7.37961660 7.57115520 3.62593290
3.48115770 9.21578140 2.79705705
3.81057900 8.73699440 4.48073730
4.94895360 8.29609960 3.19357800
5.40311370 11.66480300 1.75170375
3.31111620 11.66206540 4.60891155
11.47699980 11.16073780 4.19466705
10.95179100 11.93761500 6.45798525
14.38291410 8.43258100 6.34049595
13.72678080 9.12203160 4.10082870
10.47262830 7.43548860 6.80428770
12.60131340 7.73365660 7.99703220
9.59576160 9.50407160 8.52567510
11.02194810 9.78158580 9.34876245
14.99270640 11.36614720 4.95683400
14.38824840 11.52554620 6.48049320
19.05743370 12.83009020 8.25620700
20.20556910 12.42509940 6.97430625
18.29822220 12.53708340 4.47036285
16.30396230 11.45252340 8.28424125
15.76576860 10.88480380 6.76208580
15.86439480 12.64310900 7.02155655
17.66117850 16.55037180 6.71831895
17.74560450 15.65221520 8.25326955
16.72162920 15.05886080 6.93126915
19.22305830 15.06559800 4.26183285
20.55039420 16.06081400 7.39244055
19.25322720 8.37039040 4.93721100
20.08264230 8.06426060 7.21079340
15.70695870 5.80364300 5.82598125
16.71454500 7.30104160 4.13921760
15.69425400 8.34800120 8.35635150
16.29064860 5.97228980 8.43488205
18.06037500 8.70925840 9.78757680
18.67594950 7.15251400 9.75992580
18.74847810 5.41027160 4.11044535
18.29646390 4.43509420 5.39035230
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 1435 (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) : 0.1452631E+04 (-0.4425510E+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 = 15349.72092736
-Hartree energ DENC = -20863.50430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71141047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04729996
eigenvalues EBANDS = -1104.09990189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.63078539 eV
energy without entropy = 1452.67808535 energy(sigma->0) = 1452.64655204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221934E+04 (-0.1146427E+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 = 15349.72092736
-Hartree energ DENC = -20863.50430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71141047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06276331
eigenvalues EBANDS = -2326.14375045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.69700011 eV
energy without entropy = 230.63423680 energy(sigma->0) = 230.67607901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906182E+03 (-0.5872298E+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 = 15349.72092736
-Hartree energ DENC = -20863.50430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71141047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03619940
eigenvalues EBANDS = -2916.73538335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.92119671 eV
energy without entropy = -359.95739611 energy(sigma->0) = -359.93326317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7242928E+02 (-0.7213118E+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 = 15349.72092736
-Hartree energ DENC = -20863.50430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71141047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04003217
eigenvalues EBANDS = -2989.16849899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.35047957 eV
energy without entropy = -432.39051174 energy(sigma->0) = -432.36382363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1644062E+01 (-0.1641200E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2693410 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -20863.50430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71141047
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04031727
eigenvalues EBANDS = -2990.81284575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.99454123 eV
energy without entropy = -434.03485850 energy(sigma->0) = -434.00798032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569310E+02 (-0.1464626E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3804410 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21290.86165338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.85087626
PAW double counting = 10157.87868300 -10012.38677185
entropy T*S EENTRO = 0.05251316
eigenvalues EBANDS = -2537.79772234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.30144219 eV
energy without entropy = -388.35395535 energy(sigma->0) = -388.31894658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461977E+01 (-0.1329499E+01)
number of electron 183.9999970 magnetization
augmentation part 6.0943221 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21434.77213902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.00766116
PAW double counting = 15106.37348661 -14961.61387551
entropy T*S EENTRO = 0.03545387
eigenvalues EBANDS = -2397.83268526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.83946520 eV
energy without entropy = -384.87491907 energy(sigma->0) = -384.85128315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1424457E+01 (-0.2750101E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1889377 magnetization
Broyden mixing:
rms(total) = 0.43337E+00 rms(broyden)= 0.43330E+00
rms(prec ) = 0.45208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2589 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21509.41324305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.97198802
PAW double counting = 17370.91621961 -17226.37614962
entropy T*S EENTRO = 0.03240379
eigenvalues EBANDS = -2325.50885956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41500785 eV
energy without entropy = -383.44741164 energy(sigma->0) = -383.42580911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5528608E+00 (-0.9920794E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1598405 magnetization
Broyden mixing:
rms(total) = 0.13700E+00 rms(broyden)= 0.13683E+00
rms(prec ) = 0.15715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.2774 1.1314 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21591.37411515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04480786
PAW double counting = 19060.52367725 -18916.28812663
entropy T*S EENTRO = 0.04223102
eigenvalues EBANDS = -2246.77325434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86214703 eV
energy without entropy = -382.90437805 energy(sigma->0) = -382.87622404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6423141E-01 (-0.1973344E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1557825 magnetization
Broyden mixing:
rms(total) = 0.94529E-01 rms(broyden)= 0.94263E-01
rms(prec ) = 0.11145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.2647 1.3372 1.0256 1.0256 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21609.46415952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49308921
PAW double counting = 19126.33239181 -18982.06789258
entropy T*S EENTRO = 0.05370478
eigenvalues EBANDS = -2229.10768227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79791562 eV
energy without entropy = -382.85162040 energy(sigma->0) = -382.81581722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3972332E-01 (-0.7375670E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1484117 magnetization
Broyden mixing:
rms(total) = 0.65453E-01 rms(broyden)= 0.65353E-01
rms(prec ) = 0.80662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.2802 1.2821 1.0341 1.0341 0.9325 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21623.99200078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80975030
PAW double counting = 19151.61234843 -19007.30855556
entropy T*S EENTRO = 0.05135013
eigenvalues EBANDS = -2214.89371779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75819231 eV
energy without entropy = -382.80954244 energy(sigma->0) = -382.77530902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1004637E-01 (-0.6431939E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1461445 magnetization
Broyden mixing:
rms(total) = 0.53959E-01 rms(broyden)= 0.53872E-01
rms(prec ) = 0.69042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.1070 2.1070 1.1380 1.1380 0.8144 0.5770 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21633.40989082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97717355
PAW double counting = 19153.71958305 -19009.39130290
entropy T*S EENTRO = 0.04898138
eigenvalues EBANDS = -2205.65532316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74814594 eV
energy without entropy = -382.79712732 energy(sigma->0) = -382.76447307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1878863E-01 (-0.2183131E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1478385 magnetization
Broyden mixing:
rms(total) = 0.48269E-01 rms(broyden)= 0.48165E-01
rms(prec ) = 0.59057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.5229 2.5229 1.0984 1.0984 0.8350 0.8350 0.4984 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21651.82850550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25014986
PAW double counting = 19131.10017688 -18986.71405232
entropy T*S EENTRO = 0.05434936
eigenvalues EBANDS = -2187.55410854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72935731 eV
energy without entropy = -382.78370667 energy(sigma->0) = -382.74747376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7668717E-02 (-0.1362125E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1439366 magnetization
Broyden mixing:
rms(total) = 0.33765E-01 rms(broyden)= 0.33584E-01
rms(prec ) = 0.42560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.6908 2.6908 1.0873 1.0873 1.0212 0.7657 0.7657 0.4502 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21666.39210112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47669621
PAW double counting = 19111.06699331 -18966.65087473
entropy T*S EENTRO = 0.04920642
eigenvalues EBANDS = -2173.23424164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72168859 eV
energy without entropy = -382.77089502 energy(sigma->0) = -382.73809073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1695741E-02 (-0.1128804E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1423070 magnetization
Broyden mixing:
rms(total) = 0.20048E-01 rms(broyden)= 0.19958E-01
rms(prec ) = 0.26983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.9206 2.5933 1.1470 1.1470 0.9665 0.7417 0.7417 0.5684 0.5136 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21676.05004214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60801295
PAW double counting = 19104.00194144 -18959.57546566
entropy T*S EENTRO = 0.05096235
eigenvalues EBANDS = -2163.72142623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72338433 eV
energy without entropy = -382.77434669 energy(sigma->0) = -382.74037179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7391799E-02 (-0.3909332E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1423579 magnetization
Broyden mixing:
rms(total) = 0.22517E-01 rms(broyden)= 0.22457E-01
rms(prec ) = 0.27414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
3.5709 2.5116 1.3801 1.3801 1.0532 1.0532 0.7571 0.7571 0.5046 0.5046
0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21683.10351599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66756698
PAW double counting = 19093.04942048 -18948.61724060
entropy T*S EENTRO = 0.05288240
eigenvalues EBANDS = -2156.74252236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73077613 eV
energy without entropy = -382.78365853 energy(sigma->0) = -382.74840360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9360345E-02 (-0.3913527E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1408983 magnetization
Broyden mixing:
rms(total) = 0.19749E-01 rms(broyden)= 0.19652E-01
rms(prec ) = 0.23300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.9082 2.4854 1.5277 1.3743 1.0596 1.0596 0.7504 0.7504 0.8319 0.4658
0.4658 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21692.71339582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74567593
PAW double counting = 19075.26860146 -18930.82999147
entropy T*S EENTRO = 0.04998836
eigenvalues EBANDS = -2147.22364789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74013648 eV
energy without entropy = -382.79012484 energy(sigma->0) = -382.75679926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5794943E-02 (-0.3749766E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1412035 magnetization
Broyden mixing:
rms(total) = 0.14165E-01 rms(broyden)= 0.14101E-01
rms(prec ) = 0.16704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
4.6656 2.4146 2.4146 1.0569 1.0569 1.0560 1.0560 0.7784 0.6622 0.6622
0.4643 0.4643 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21696.74344157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77123637
PAW double counting = 19072.27249484 -18927.83302231
entropy T*S EENTRO = 0.05158628
eigenvalues EBANDS = -2143.22741799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74593142 eV
energy without entropy = -382.79751770 energy(sigma->0) = -382.76312685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8030261E-02 (-0.2355771E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1413443 magnetization
Broyden mixing:
rms(total) = 0.67226E-02 rms(broyden)= 0.66874E-02
rms(prec ) = 0.81168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
5.2809 2.4650 2.4650 1.2787 1.1653 1.1653 0.9064 0.8221 0.8221 0.5936
0.5936 0.4585 0.4585 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21701.34407234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78855957
PAW double counting = 19070.69333287 -18926.25372230
entropy T*S EENTRO = 0.05165348
eigenvalues EBANDS = -2138.65234593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75396168 eV
energy without entropy = -382.80561517 energy(sigma->0) = -382.77117951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5494025E-02 (-0.5525466E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1416931 magnetization
Broyden mixing:
rms(total) = 0.64607E-02 rms(broyden)= 0.64592E-02
rms(prec ) = 0.75624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
5.8187 2.5336 2.5336 1.3926 1.2690 1.2690 0.9206 0.9206 0.7661 0.7661
0.6327 0.6327 0.4655 0.4655 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21703.14693488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78886534
PAW double counting = 19071.78093914 -18927.34004895
entropy T*S EENTRO = 0.05167341
eigenvalues EBANDS = -2136.85658272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75945571 eV
energy without entropy = -382.81112911 energy(sigma->0) = -382.77668018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6029504E-02 (-0.3337573E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1413055 magnetization
Broyden mixing:
rms(total) = 0.28691E-02 rms(broyden)= 0.28620E-02
rms(prec ) = 0.36491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
6.8671 3.1582 2.3545 2.0804 1.2395 1.2395 0.9856 0.9856 0.8777 0.8777
0.7088 0.6283 0.6283 0.4642 0.4642 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21704.30456883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78382626
PAW double counting = 19077.62976497 -18933.18864874
entropy T*S EENTRO = 0.05138734
eigenvalues EBANDS = -2135.69987917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76548521 eV
energy without entropy = -382.81687255 energy(sigma->0) = -382.78261432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5165820E-02 (-0.2922866E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1409934 magnetization
Broyden mixing:
rms(total) = 0.28891E-02 rms(broyden)= 0.28734E-02
rms(prec ) = 0.33055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
7.2655 3.4636 2.3681 2.3681 1.1368 1.1368 1.0021 1.0021 1.0013 1.0013
0.7884 0.7884 0.6334 0.6334 0.4634 0.4634 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.17014024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77526707
PAW double counting = 19081.47485732 -18937.03346958
entropy T*S EENTRO = 0.05104981
eigenvalues EBANDS = -2134.83084835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77065103 eV
energy without entropy = -382.82170084 energy(sigma->0) = -382.78766763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2203921E-02 (-0.1057162E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1410335 magnetization
Broyden mixing:
rms(total) = 0.10563E-02 rms(broyden)= 0.10538E-02
rms(prec ) = 0.13533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
7.4660 3.8985 2.3569 2.3569 1.4143 1.4143 0.9614 0.9614 1.0500 1.0500
1.0359 0.7970 0.7970 0.6321 0.6321 0.4636 0.4636 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.39327167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77124335
PAW double counting = 19082.32161321 -18937.87989934
entropy T*S EENTRO = 0.05119450
eigenvalues EBANDS = -2134.60636796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77285495 eV
energy without entropy = -382.82404945 energy(sigma->0) = -382.78991979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1578469E-02 (-0.7461624E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1410284 magnetization
Broyden mixing:
rms(total) = 0.10308E-02 rms(broyden)= 0.10304E-02
rms(prec ) = 0.11938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
7.7530 4.4087 2.5283 2.5283 2.0747 1.0386 1.0386 1.1491 1.1491 0.9964
0.9964 0.8428 0.8428 0.7515 0.6313 0.6313 0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.49693857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76801524
PAW double counting = 19082.04119453 -18937.59974838
entropy T*S EENTRO = 0.05115267
eigenvalues EBANDS = -2134.50074188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77443342 eV
energy without entropy = -382.82558609 energy(sigma->0) = -382.79148431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7476028E-03 (-0.2877853E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1410712 magnetization
Broyden mixing:
rms(total) = 0.80944E-03 rms(broyden)= 0.80589E-03
rms(prec ) = 0.91691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.0847 4.9046 2.6653 2.6653 2.0218 1.2178 1.2178 1.1529 1.0639 1.0639
0.9528 0.9528 0.8640 0.8640 0.7407 0.6311 0.6311 0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.55596564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76697614
PAW double counting = 19081.88934561 -18937.44783453
entropy T*S EENTRO = 0.05126319
eigenvalues EBANDS = -2134.44159875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77518102 eV
energy without entropy = -382.82644422 energy(sigma->0) = -382.79226875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3328801E-03 (-0.1553599E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1410162 magnetization
Broyden mixing:
rms(total) = 0.49528E-03 rms(broyden)= 0.49386E-03
rms(prec ) = 0.57525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
8.2567 5.2231 2.6919 2.6919 1.9278 1.2514 1.2514 1.0777 1.0777 1.2401
1.1038 0.8910 0.8910 0.8869 0.7835 0.7835 0.6317 0.6317 0.4635 0.4635
0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.59347171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76688202
PAW double counting = 19081.78081072 -18937.33935044
entropy T*S EENTRO = 0.05120622
eigenvalues EBANDS = -2134.40422368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77551390 eV
energy without entropy = -382.82672013 energy(sigma->0) = -382.79258265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1210481E-03 (-0.4623445E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1410017 magnetization
Broyden mixing:
rms(total) = 0.40677E-03 rms(broyden)= 0.40625E-03
rms(prec ) = 0.45751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
8.3852 5.4342 2.9325 2.5597 1.8749 1.8749 1.1773 1.1773 1.1736 1.1736
1.0149 1.0149 0.9109 0.9109 0.8288 0.8288 0.7622 0.6316 0.6316 0.4635
0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.61680542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76695451
PAW double counting = 19081.66195296 -18937.22058760
entropy T*S EENTRO = 0.05123502
eigenvalues EBANDS = -2134.38101737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77563495 eV
energy without entropy = -382.82686997 energy(sigma->0) = -382.79271329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9804725E-04 (-0.2838571E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1409909 magnetization
Broyden mixing:
rms(total) = 0.18765E-03 rms(broyden)= 0.18674E-03
rms(prec ) = 0.22432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.5019 5.6963 3.1096 2.5363 2.1105 2.1105 1.2781 1.2781 1.1943 1.1943
0.9714 0.9714 1.0456 1.0456 0.8812 0.8812 0.7951 0.7951 0.6316 0.6316
0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.63944971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76712138
PAW double counting = 19081.35613935 -18936.91481805
entropy T*S EENTRO = 0.05121060
eigenvalues EBANDS = -2134.35856954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77573300 eV
energy without entropy = -382.82694360 energy(sigma->0) = -382.79280320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7007003E-04 (-0.2974176E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1410128 magnetization
Broyden mixing:
rms(total) = 0.19290E-03 rms(broyden)= 0.19260E-03
rms(prec ) = 0.21515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
8.5687 5.9246 3.4505 2.4545 2.2762 2.2762 1.3078 1.3078 1.1767 1.1767
1.0823 1.0823 0.9828 0.9828 0.9833 0.9833 0.6316 0.6316 0.7984 0.7984
0.7676 0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.65407165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76704364
PAW double counting = 19081.16748444 -18936.72613287
entropy T*S EENTRO = 0.05120722
eigenvalues EBANDS = -2134.34396681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77580307 eV
energy without entropy = -382.82701029 energy(sigma->0) = -382.79287214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2829094E-04 (-0.9785141E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1410098 magnetization
Broyden mixing:
rms(total) = 0.15392E-03 rms(broyden)= 0.15381E-03
rms(prec ) = 0.17428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
8.6220 6.2527 3.8819 2.5473 2.5473 1.9166 1.5394 1.5394 1.3143 1.3143
1.1986 1.1986 0.9830 0.9830 0.9521 0.9521 0.6316 0.6316 0.9100 0.7934
0.7934 0.7613 0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.66293816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76720507
PAW double counting = 19081.18942224 -18936.74807741
entropy T*S EENTRO = 0.05121785
eigenvalues EBANDS = -2134.33529390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77583136 eV
energy without entropy = -382.82704921 energy(sigma->0) = -382.79290398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2119640E-04 (-0.1382684E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1410026 magnetization
Broyden mixing:
rms(total) = 0.12157E-03 rms(broyden)= 0.12125E-03
rms(prec ) = 0.12915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
8.7014 6.4851 4.0582 2.5985 2.5985 1.9980 1.9980 1.2924 1.2924 1.0919
1.0919 1.1686 1.1686 0.9197 0.9197 1.0258 1.0258 0.6316 0.6316 0.8113
0.8113 0.7844 0.7844 0.4635 0.4635 0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.66574059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76719787
PAW double counting = 19081.27273341 -18936.83137371
entropy T*S EENTRO = 0.05121724
eigenvalues EBANDS = -2134.33251972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77585256 eV
energy without entropy = -382.82706980 energy(sigma->0) = -382.79292497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6183036E-05 (-0.3894505E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1410026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15349.72092736
-Hartree energ DENC = -21705.66655330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76708437
PAW double counting = 19081.23474032 -18936.79335736
entropy T*S EENTRO = 0.05121066
eigenvalues EBANDS = -2134.33161639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77585874 eV
energy without entropy = -382.82706940 energy(sigma->0) = -382.79292896
--------------------------------------------------------------------------------------------------------
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 -57.5671 2 -57.4099 3 -57.9524 4 -57.6160 5 -57.5789
6 -58.0346 7 -93.0535 8 -93.5065 9 -93.0255 10 -92.6961
11 -92.7336 12 -93.1751 13 -93.5856 14 -93.1378 15 -92.8052
16 -92.7640 17 -79.3477 18 -79.6985 19 -80.4174 20 -80.2299
21 -79.5834 22 -79.8230 23 -80.5061 24 -80.3104 25 -71.9574
26 -72.1532 27 -72.3271 28 -71.9163 29 -72.1423 30 -72.2739
31 -41.6861 32 -41.5924 33 -43.3944 34 -41.2049 35 -41.1607
36 -41.2697 37 -41.7492 38 -41.7858 39 -41.7168 40 -44.7466
41 -44.6801 42 -39.6901 43 -39.7045 44 -39.7277 45 -39.7741
46 -39.6646 47 -39.7363 48 -42.8797 49 -42.9012 50 -42.7210
51 -42.8673 52 -41.7586 53 -41.6902 54 -43.5346 55 -41.8684
56 -41.6425 57 -41.5432 58 -41.8295 59 -41.8526 60 -41.8039
61 -44.8194 62 -44.7499 63 -39.9313 64 -39.8213 65 -39.8172
66 -39.7750 67 -39.7355 68 -39.7932 69 -42.8802 70 -42.8839
71 -43.0087 72 -43.0267
E-fermi : -5.1580 XC(G=0): -1.0190 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -24.9949 2.00000
3 -24.5268 2.00000
4 -24.4376 2.00000
5 -24.1740 2.00000
6 -24.0492 2.00000
7 -23.6576 2.00000
8 -23.5164 2.00000
9 -20.6529 2.00000
10 -20.5044 2.00000
11 -20.3431 2.00000
12 -20.2876 2.00000
13 -19.5811 2.00000
14 -19.5476 2.00000
15 -17.3576 2.00000
16 -17.2120 2.00000
17 -16.9814 2.00000
18 -16.6847 2.00000
19 -16.5179 2.00000
20 -16.2613 2.00000
21 -13.7370 2.00000
22 -13.5843 2.00000
23 -13.3888 2.00000
24 -13.2248 2.00000
25 -12.8532 2.00000
26 -12.7446 2.00000
27 -12.5730 2.00000
28 -12.5009 2.00000
29 -12.2838 2.00000
30 -12.1421 2.00000
31 -11.7083 2.00000
32 -11.6304 2.00000
33 -11.4190 2.00000
34 -11.2995 2.00000
35 -11.2805 2.00000
36 -11.0989 2.00000
37 -10.5987 2.00000
38 -10.5367 2.00000
39 -10.2595 2.00000
40 -10.1724 2.00000
41 -10.0977 2.00000
42 -9.9130 2.00000
43 -9.8782 2.00000
44 -9.7756 2.00000
45 -9.7619 2.00000
46 -9.6879 2.00000
47 -9.6742 2.00000
48 -9.5430 2.00000
49 -9.4532 2.00000
50 -9.4311 2.00000
51 -9.3567 2.00000
52 -9.2547 2.00000
53 -9.1667 2.00000
54 -9.0855 2.00000
55 -9.0632 2.00000
56 -8.9202 2.00000
57 -8.8377 2.00000
58 -8.7000 2.00000
59 -8.6396 2.00000
60 -8.6259 2.00000
61 -8.5133 2.00000
62 -8.4560 2.00000
63 -8.1982 2.00000
64 -8.1637 2.00000
65 -8.1196 2.00000
66 -8.0414 2.00000
67 -7.9085 2.00000
68 -7.8934 2.00000
69 -7.8324 2.00000
70 -7.7734 2.00000
71 -7.5643 2.00000
72 -7.4581 2.00000
73 -7.4258 2.00000
74 -7.3330 2.00000
75 -7.2089 2.00000
76 -7.1182 2.00000
77 -7.0215 2.00000
78 -6.9942 2.00000
79 -6.8882 2.00000
80 -6.8419 2.00000
81 -6.8198 2.00000
82 -6.7184 2.00000
83 -6.7000 2.00000
84 -6.5403 2.00000
85 -6.1693 2.00000
86 -6.0523 2.00000
87 -5.9256 2.00000
88 -5.8721 2.00001
89 -5.3765 2.06450
90 -5.3514 2.04276
91 -5.3377 2.02225
92 -5.2851 1.87048
93 -0.8378 -0.00000
94 -0.7495 -0.00000
95 -0.3996 -0.00000
96 -0.2756 -0.00000
97 -0.1804 -0.00000
98 -0.1056 -0.00000
99 -0.0326 -0.00000
100 0.0138 -0.00000
101 0.1626 -0.00000
102 0.2608 0.00000
103 0.2805 0.00000
104 0.3508 0.00000
105 0.3867 0.00000
106 0.4210 0.00000
107 0.5268 0.00000
108 0.5680 0.00000
109 0.5941 0.00000
110 0.6293 0.00000
111 0.6795 0.00000
112 0.6801 0.00000
113 0.7059 0.00000
114 0.7181 0.00000
115 0.7504 0.00000
116 0.8018 0.00000
117 0.8131 0.00000
118 0.8367 0.00000
119 0.8611 0.00000
120 0.8773 0.00000
121 0.9121 0.00000
122 0.9307 0.00000
123 0.9656 0.00000
124 1.0670 0.00000
125 1.0798 0.00000
126 1.0888 0.00000
127 1.1113 0.00000
128 1.1427 0.00000
129 1.1471 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.040 0.015 0.032 -0.007
-3.067 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -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 4865.92299 4640.61658 5843.16870 727.28517 -470.55376 1222.44310
Hartree 6799.20456 6780.91678 8125.55316 629.02766 -399.94954 1179.04832
E(xc) -724.15070 -724.66118 -724.42574 0.29082 -0.30503 0.13018
Local -13653.40871-13411.93075-15940.12822 -1349.83272 848.38744 -2404.16708
n-local -63.72235 -61.90226 -63.94949 -0.95257 -0.05949 -3.36539
augment 10.75719 10.14555 10.05406 -0.28728 1.42850 0.07104
Kinetic 2747.32524 2743.65067 2727.29561 -4.66914 21.56538 6.78823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3090268 -10.4018575 -9.6691863 0.8619334 0.5134948 0.9483905
in kB -0.9451114 -1.8517356 -1.7213057 0.1534411 0.0914122 0.1688322
external PRESSURE = -1.5060509 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.309E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 -.458E-04 -.271E-04 0.524E-04
0.634E+02 0.184E+03 0.284E+02 -.631E+02 -.181E+03 -.281E+02 -.297E+00 -.302E+01 -.260E+00 -.880E-05 -.698E-04 -.949E-05
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.255E+00 -.628E-05 0.798E-05 0.433E-05
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0.443E+02 -.818E+02 -.113E+03 -.414E+02 0.816E+02 0.112E+03 -.393E+01 0.752E+00 0.492E+00 0.251E-03 0.221E-04 0.216E-03
0.493E+02 -.155E+03 -.628E+02 -.471E+02 0.154E+03 0.616E+02 -.222E+01 0.164E+01 0.126E+01 0.277E-04 -.868E-04 0.991E-04
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0.880E+02 -.192E+02 -.270E+02 -.948E+02 0.214E+02 0.258E+02 0.675E+01 -.226E+01 0.111E+01 -.529E-04 0.136E-04 0.145E-04
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-.389E+02 -.633E+02 0.758E+02 0.418E+02 0.698E+02 -.785E+02 -.298E+01 -.672E+01 0.283E+01 0.760E-04 0.911E-04 -.650E-04
0.125E+02 -.591E+01 -.873E+02 -.128E+02 0.462E+01 0.945E+02 0.532E+00 0.126E+01 -.580E+01 0.364E-04 -.836E-05 0.689E-04
0.251E+02 0.249E+02 -.256E+01 -.275E+02 -.287E+02 0.546E+00 0.295E+01 0.385E+01 0.233E+01 0.104E-03 -.253E-04 0.721E-04
0.371E+02 -.707E+02 -.109E+02 -.388E+02 0.744E+02 0.102E+02 0.224E+01 -.429E+01 0.959E+00 0.415E-04 0.357E-04 0.472E-04
0.103E+02 -.830E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.172E+00 -.494E+01 0.214E+01 0.374E-05 -.118E-04 0.132E-04
0.312E+01 -.367E+02 -.737E+02 -.289E+01 0.373E+02 0.790E+02 -.228E+00 -.555E+00 -.532E+01 0.592E-05 -.151E-04 0.655E-04
0.610E+02 -.171E+02 -.209E+00 -.657E+02 0.148E+02 -.889E+00 0.473E+01 0.231E+01 0.110E+01 -.505E-05 -.218E-04 0.166E-04
-.368E+02 -.897E+02 0.871E+02 0.388E+02 0.959E+02 -.921E+02 -.205E+01 -.626E+01 0.502E+01 0.106E-04 -.263E-04 -.396E-04
-.386E+02 -.908E+02 -.710E+02 0.389E+02 0.968E+02 0.767E+02 -.343E+00 -.605E+01 -.568E+01 -.368E-05 -.627E-04 -.104E-04
-.493E+02 0.155E+02 0.521E+02 0.500E+02 -.157E+02 -.551E+02 -.736E+00 0.145E+00 0.299E+01 0.145E-04 -.449E-04 0.157E-04
-.738E+02 0.260E+02 -.192E+02 0.762E+02 -.268E+02 0.209E+02 -.243E+01 0.828E+00 -.171E+01 -.269E-04 -.321E-04 -.733E-05
0.355E+02 0.474E+02 0.141E+01 -.381E+02 -.487E+02 -.429E+00 0.263E+01 0.131E+01 -.981E+00 0.775E-04 -.315E-04 -.186E-04
0.468E+01 0.342E+01 0.548E+02 -.520E+01 -.170E+01 -.572E+02 0.549E+00 -.178E+01 0.245E+01 0.621E-04 -.784E-04 0.261E-04
0.309E+02 -.938E-02 -.325E+02 -.333E+02 0.209E+01 0.328E+02 0.233E+01 -.204E+01 -.230E+00 0.895E-04 -.522E-04 0.359E-04
0.158E+02 0.600E+02 -.262E+02 -.169E+02 -.629E+02 0.267E+02 0.109E+01 0.287E+01 -.428E+00 0.640E-04 0.292E-04 -.223E-04
-.309E+02 -.573E+02 -.566E+02 0.322E+02 0.641E+02 0.583E+02 -.129E+01 -.686E+01 -.167E+01 -.225E-04 -.152E-03 -.453E-04
-.778E+02 0.581E+02 -.456E+02 0.834E+02 -.623E+02 0.471E+02 -.566E+01 0.416E+01 -.148E+01 -.112E-03 0.760E-04 -.669E-04
-.719E+02 0.126E+02 0.653E+02 0.771E+02 -.110E+02 -.701E+02 -.517E+01 -.153E+01 0.476E+01 -.164E-03 -.210E-04 0.171E-03
-.366E+02 0.843E+02 -.327E+02 0.386E+02 -.897E+02 0.370E+02 -.197E+01 0.538E+01 -.432E+01 -.712E-04 0.209E-03 -.120E-03
-----------------------------------------------------------------------------------------------
0.366E+02 -.598E+02 -.306E+02 -.192E-12 0.242E-12 -.256E-12 -.366E+02 0.598E+02 0.306E+02 0.190E-02 -.358E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62328 10.51683 5.02954 0.025259 -0.012697 -0.018466
8.18260 7.91329 4.29610 0.013665 -0.010354 0.011569
4.27650 9.09223 3.54815 0.006444 -0.004006 -0.008032
19.18635 12.80002 7.15886 0.205333 0.136937 0.062624
16.38115 11.66460 7.24648 -1.034772 0.600545 -0.966368
17.68434 15.54216 7.15873 -0.006056 -0.021492 0.015004
8.24253 9.77646 4.40206 -0.017023 0.020675 -0.008009
5.22330 10.68646 3.81399 -0.003781 -0.005331 -0.001878
10.98539 10.75808 5.54313 0.047941 0.121680 -0.076739
13.61973 9.45163 5.53130 0.276693 -0.453120 -0.068006
11.41085 8.42354 7.41724 0.168161 -0.167133 -0.216579
18.01277 11.52709 6.45847 0.815369 0.158880 -0.402714
19.11310 14.53291 6.48943 -0.033650 -0.035743 -0.055463
18.90411 8.46540 6.38743 0.095751 0.221416 0.102603
16.96647 6.43213 5.33065 -0.173460 0.352891 0.123262
16.79985 7.35979 8.24513 0.243568 0.046108 0.482136
8.61968 10.43974 2.93509 0.001007 -0.023179 0.005795
9.44147 10.18417 5.46567 -0.051014 -0.026339 0.009822
5.95793 11.20401 2.39999 0.017324 0.001042 0.014672
4.16234 11.90826 4.21759 0.012895 0.000548 0.000080
17.91991 11.68796 4.79881 -0.067232 0.130363 0.327594
18.58709 10.03164 6.80576 0.118283 -0.316638 -0.033182
18.98210 14.31652 4.83052 0.023443 0.019012 0.017811
20.53943 15.35992 6.72321 0.041553 0.037655 0.005418
12.03098 9.50294 6.16614 -0.691145 -0.171380 0.293245
10.54338 9.17319 8.68934 -0.116319 0.108132 0.139959
14.19373 11.05911 5.56230 0.953252 1.589398 0.157686
17.54825 7.43154 6.66764 -0.082532 -0.209471 -0.358189
17.86664 7.73624 9.56241 -0.200285 -0.064874 -0.215954
18.00826 5.18944 4.77199 0.155112 -0.176627 -0.068256
6.27553 9.94435 5.90615 -0.007482 -0.004692 0.009893
6.85880 11.53305 5.39175 0.005094 0.013029 0.001497
7.85365 10.84093 2.47368 -0.006080 0.003724 -0.006814
8.02813 7.45390 5.28397 -0.003137 -0.005022 -0.000551
9.13434 7.53279 3.89478 -0.004093 -0.004055 0.002418
7.37962 7.57116 3.62593 -0.007359 0.001782 -0.004500
3.48116 9.21578 2.79706 -0.000203 0.003757 0.000682
3.81058 8.73699 4.48074 -0.003306 0.003584 0.002529
4.94895 8.29610 3.19358 -0.008481 0.002468 0.003068
5.40311 11.66480 1.75170 -0.017826 0.012967 -0.014743
3.31112 11.66207 4.60891 -0.015409 -0.012715 0.009906
11.47700 11.16074 4.19467 -0.033599 -0.015341 0.018583
10.95179 11.93761 6.45799 0.004627 -0.025629 0.004362
14.38291 8.43258 6.34050 -0.074394 0.148354 -0.128016
13.72678 9.12203 4.10083 -0.069094 -0.281014 -0.372561
10.47263 7.43549 6.80429 0.018943 0.038490 0.020645
12.60131 7.73366 7.99703 -0.040578 0.034469 -0.015388
9.59576 9.50407 8.52568 -0.020868 -0.002336 -0.006602
11.02195 9.78159 9.34876 0.011178 0.011936 0.025898
14.99271 11.36615 4.95683 -0.934779 -0.483452 0.245983
14.38825 11.52555 6.48049 -0.949626 -0.487789 -1.083929
19.05743 12.83009 8.25621 0.009585 -0.010625 -0.057600
20.20557 12.42510 6.97431 0.135222 0.034730 -0.001725
18.29822 12.53708 4.47036 -0.105076 -0.157186 0.089530
16.30396 11.45252 8.28424 0.261936 -0.032474 1.353415
15.76577 10.88480 6.76209 0.615685 0.013372 0.313680
15.86439 12.64311 7.02156 0.513974 -0.588813 0.273129
17.66118 16.55037 6.71832 0.001947 0.013077 -0.007445
17.74560 15.65222 8.25327 -0.000720 0.003812 -0.009442
16.72163 15.05886 6.93127 0.015364 0.010576 0.001953
19.22306 15.06560 4.26183 -0.007455 -0.020941 0.009116
20.55039 16.06081 7.39244 0.002648 0.004964 -0.002375
19.25323 8.37039 4.93721 -0.014174 -0.007035 -0.005241
20.08264 8.06426 7.21079 -0.010464 0.013518 -0.015684
15.70696 5.80364 5.82598 0.034347 -0.004012 0.002186
16.71455 7.30104 4.13922 0.024910 -0.053847 0.076371
15.69425 8.34800 8.35635 -0.047399 0.039670 0.035870
16.29065 5.97229 8.43488 -0.020223 -0.023102 -0.019614
18.06038 8.70926 9.78758 0.007835 -0.029525 -0.005446
18.67595 7.15251 9.75993 0.005576 0.017185 -0.000152
18.74848 5.41027 4.11045 -0.004647 0.008477 -0.017299
18.29646 4.43509 5.39035 -0.006186 -0.031232 0.002967
-----------------------------------------------------------------------------------
total drift: 0.039660 -0.039594 0.008239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7758587400 eV
energy without entropy= -382.8270694015 energy(sigma->0) = -382.79292896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.499 0.013 2.185
5 0.679 1.533 0.018 2.230
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.267 1.906
10 0.683 1.011 0.255 1.949
11 0.679 0.982 0.237 1.898
12 0.668 0.977 0.346 1.991
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.273 1.912
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.940 0.010 4.194
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.205 0.006 3.185
26 0.963 2.241 0.014 3.218
27 0.975 2.208 0.014 3.196
28 0.974 2.199 0.006 3.179
29 0.961 2.233 0.014 3.209
30 0.964 2.239 0.014 3.217
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
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 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.152
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 0.153 0.004 0.000 0.157
51 0.154 0.004 0.000 0.158
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 0.153
55 0.169 0.003 0.000 0.171
56 0.160 0.003 0.000 0.163
57 0.157 0.002 0.000 0.159
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 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 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 33.11 55.83 3.06 92.01
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 701.906
User time (sec): 623.932
System time (sec): 77.974
Elapsed time (sec): 701.991
Maximum memory used (kb): 1307356.
Average memory used (kb): N/A
Minor page faults: 370617
Major page faults: 0
Voluntary context switches: 12710