./iterations/neb0_image06_iter2_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 2024.09.28 22:40:53
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.548 0.581 0.487- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.475 0.362- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.605 0.575 0.438- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.423 0.435- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.566 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.272- 41 0.97 8 1.67
21 0.603 0.583 0.329- 54 0.98 12 1.65
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73
27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.74 15 1.75 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.314 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.478 0.576 0.428- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.548 0.571 0.559- 5 1.10
56 0.526 0.544 0.455- 5 1.10
57 0.534 0.631 0.476- 5 1.10
58 0.594 0.827 0.457- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.502- 24 0.97
63 0.647 0.417 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.563 0.364 0.285- 15 1.49
67 0.528 0.416 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215408930 0.526799730 0.326556330
0.267374760 0.396636440 0.277695940
0.137176180 0.455596930 0.227805370
0.644787940 0.639004020 0.486148280
0.548205800 0.581305820 0.487261830
0.594845260 0.776092460 0.485996150
0.269350320 0.489834350 0.284706370
0.168703060 0.535324210 0.245586090
0.360794130 0.539011520 0.360772830
0.449981900 0.474580610 0.361567560
0.375152750 0.421920090 0.485209550
0.605296470 0.575164320 0.438220380
0.642420400 0.725641040 0.441281370
0.635606530 0.422544960 0.434591600
0.570716560 0.321150540 0.364199740
0.565612970 0.367058500 0.559221230
0.281973700 0.523047510 0.186965920
0.309294370 0.510102210 0.355724430
0.193206630 0.561118090 0.151282680
0.133357640 0.596491860 0.272415850
0.603027990 0.583441960 0.328566450
0.624980530 0.500406730 0.462485660
0.638099850 0.714908050 0.330829380
0.690065660 0.766997550 0.456958040
0.395541050 0.476104970 0.402406910
0.346040940 0.459751230 0.570612840
0.471943690 0.554308380 0.367742730
0.590272480 0.370353530 0.452717800
0.600814420 0.385810390 0.646167690
0.605764620 0.258460460 0.326941170
0.203790560 0.498206870 0.385063380
0.223223030 0.577638230 0.350758560
0.256391680 0.543034370 0.156225020
0.262219140 0.373702460 0.343583730
0.299100670 0.377664020 0.250898490
0.240598790 0.379540250 0.232983420
0.110654080 0.461758070 0.177757020
0.121643490 0.437831840 0.289976370
0.159584110 0.415798250 0.204179240
0.174729060 0.584229220 0.108042070
0.104980890 0.584114980 0.298523590
0.377191840 0.559000470 0.270838520
0.359662220 0.597897410 0.421862660
0.473998620 0.422152100 0.414191160
0.452088620 0.457254130 0.264757330
0.343668540 0.372748580 0.444948310
0.414621340 0.387683660 0.524523910
0.314417770 0.476211790 0.559679710
0.362064340 0.490116080 0.614645160
0.494818750 0.569229630 0.321699450
0.477766090 0.576440470 0.427706630
0.640647960 0.640544710 0.559224720
0.678848430 0.620180150 0.473689080
0.615328990 0.625805970 0.306764770
0.548377660 0.571335220 0.559391140
0.526131340 0.544361460 0.455480520
0.533775270 0.631283810 0.476426460
0.594099130 0.826530830 0.456624480
0.596909840 0.781616720 0.558927310
0.562783270 0.751924600 0.470795900
0.646151350 0.752283830 0.292876540
0.690395480 0.802048040 0.501574080
0.647153730 0.417481120 0.337863340
0.674784890 0.402161490 0.489379100
0.528945380 0.289120150 0.397093100
0.562558690 0.364005370 0.284625040
0.528429610 0.416449450 0.565397410
0.548395590 0.297657770 0.570922980
0.607397250 0.434401260 0.661128890
0.627825610 0.356699900 0.659255630
0.630385430 0.269508520 0.282694290
0.615321810 0.220681230 0.368191470
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)
0.21540893 0.52679973 0.32655633
0.26737476 0.39663644 0.27769594
0.13717618 0.45559693 0.22780537
0.64478794 0.63900402 0.48614828
0.54820580 0.58130582 0.48726183
0.59484526 0.77609246 0.48599615
0.26935032 0.48983435 0.28470637
0.16870306 0.53532421 0.24558609
0.36079413 0.53901152 0.36077283
0.44998190 0.47458061 0.36156756
0.37515275 0.42192009 0.48520955
0.60529647 0.57516432 0.43822038
0.64242040 0.72564104 0.44128137
0.63560653 0.42254496 0.43459160
0.57071656 0.32115054 0.36419974
0.56561297 0.36705850 0.55922123
0.28197370 0.52304751 0.18696592
0.30929437 0.51010221 0.35572443
0.19320663 0.56111809 0.15128268
0.13335764 0.59649186 0.27241585
0.60302799 0.58344196 0.32856645
0.62498053 0.50040673 0.46248566
0.63809985 0.71490805 0.33082938
0.69006566 0.76699755 0.45695804
0.39554105 0.47610497 0.40240691
0.34604094 0.45975123 0.57061284
0.47194369 0.55430838 0.36774273
0.59027248 0.37035353 0.45271780
0.60081442 0.38581039 0.64616769
0.60576462 0.25846046 0.32694117
0.20379056 0.49820687 0.38506338
0.22322303 0.57763823 0.35075856
0.25639168 0.54303437 0.15622502
0.26221914 0.37370246 0.34358373
0.29910067 0.37766402 0.25089849
0.24059879 0.37954025 0.23298342
0.11065408 0.46175807 0.17775702
0.12164349 0.43783184 0.28997637
0.15958411 0.41579825 0.20417924
0.17472906 0.58422922 0.10804207
0.10498089 0.58411498 0.29852359
0.37719184 0.55900047 0.27083852
0.35966222 0.59789741 0.42186266
0.47399862 0.42215210 0.41419116
0.45208862 0.45725413 0.26475733
0.34366854 0.37274858 0.44494831
0.41462134 0.38768366 0.52452391
0.31441777 0.47621179 0.55967971
0.36206434 0.49011608 0.61464516
0.49481875 0.56922963 0.32169945
0.47776609 0.57644047 0.42770663
0.64064796 0.64054471 0.55922472
0.67884843 0.62018015 0.47368908
0.61532899 0.62580597 0.30676477
0.54837766 0.57133522 0.55939114
0.52613134 0.54436146 0.45548052
0.53377527 0.63128381 0.47642646
0.59409913 0.82653083 0.45662448
0.59690984 0.78161672 0.55892731
0.56278327 0.75192460 0.47079590
0.64615135 0.75228383 0.29287654
0.69039548 0.80204804 0.50157408
0.64715373 0.41748112 0.33786334
0.67478489 0.40216149 0.48937910
0.52894538 0.28912015 0.39709310
0.56255869 0.36400537 0.28462504
0.52842961 0.41644945 0.56539741
0.54839559 0.29765777 0.57092298
0.60739725 0.43440126 0.66112889
0.62782561 0.35669990 0.65925563
0.63038543 0.26950852 0.28269429
0.61532181 0.22068123 0.36819147
position of ions in cartesian coordinates (Angst):
6.46226790 10.53599460 4.89834495
8.02124280 7.93272880 4.16543910
4.11528540 9.11193860 3.41708055
19.34363820 12.78008040 7.29222420
16.44617400 11.62611640 7.30892745
17.84535780 15.52184920 7.28994225
8.08050960 9.79668700 4.27059555
5.06109180 10.70648420 3.68379135
10.82382390 10.78023040 5.41159245
13.49945700 9.49161220 5.42351340
11.25458250 8.43840180 7.27814325
18.15889410 11.50328640 6.57330570
19.27261200 14.51282080 6.61922055
19.06819590 8.45089920 6.51887400
17.12149680 6.42301080 5.46299610
16.96838910 7.34117000 8.38831845
8.45921100 10.46095020 2.80448880
9.27883110 10.20204420 5.33586645
5.79619890 11.22236180 2.26924020
4.00072920 11.92983720 4.08623775
18.09083970 11.66883920 4.92849675
18.74941590 10.00813460 6.93728490
19.14299550 14.29816100 4.96244070
20.70196980 15.33995100 6.85437060
11.86623150 9.52209940 6.03610365
10.38122820 9.19502460 8.55919260
14.15831070 11.08616760 5.51614095
17.70817440 7.40707060 6.79076700
18.02443260 7.71620780 9.69251535
18.17293860 5.16920920 4.90411755
6.11371680 9.96413740 5.77595070
6.69669090 11.55276460 5.26137840
7.69175040 10.86068740 2.34337530
7.86657420 7.47404920 5.15375595
8.97302010 7.55328040 3.76347735
7.21796370 7.59080500 3.49475130
3.31962240 9.23516140 2.66635530
3.64930470 8.75663680 4.34964555
4.78752330 8.31596500 3.06268860
5.24187180 11.68458440 1.62063105
3.14942670 11.68229960 4.47785385
11.31575520 11.18000940 4.06257780
10.78986660 11.95794820 6.32793990
14.21995860 8.44304200 6.21286740
13.56265860 9.14508260 3.97135995
10.31005620 7.45497160 6.67422465
12.43864020 7.75367320 7.86785865
9.43253310 9.52423580 8.39519565
10.86193020 9.80232160 9.21967740
14.84456250 11.38459260 4.82549175
14.33298270 11.52880940 6.41559945
19.21943880 12.81089420 8.38837080
20.36545290 12.40360300 7.10533620
18.45986970 12.51611940 4.60147155
16.45132980 11.42670440 8.39086710
15.78394020 10.88722920 6.83220780
16.01325810 12.62567620 7.14639690
17.82297390 16.53061660 6.84936720
17.90729520 15.63233440 8.38390965
16.88349810 15.03849200 7.06193850
19.38454050 15.04567660 4.39314810
20.71186440 16.04096080 7.52361120
19.41461190 8.34962240 5.06795010
20.24354670 8.04322980 7.34068650
15.86836140 5.78240300 5.95639650
16.87676070 7.28010740 4.26937560
15.85288830 8.32898900 8.48096115
16.45186770 5.95315540 8.56384470
18.22191750 8.68802520 9.91693335
18.83476830 7.13399800 9.88883445
18.91156290 5.39017040 4.24041435
18.45965430 4.41362460 5.52287205
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2390
Maximum index for augmentation-charges 1426 (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) : 0.1450800E+04 (-0.4422037E+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 = 14854.00059513
-Hartree energ DENC = -20370.85434772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24502718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00915768
eigenvalues EBANDS = -1102.43256408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.79950502 eV
energy without entropy = 1450.80866270 energy(sigma->0) = 1450.80255758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222948E+04 (-0.1147144E+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 = 14854.00059513
-Hartree energ DENC = -20370.85434772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24502718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05680881
eigenvalues EBANDS = -2325.44623257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.85180301 eV
energy without entropy = 227.79499421 energy(sigma->0) = 227.83286675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929008E+03 (-0.5896317E+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 = 14854.00059513
-Hartree energ DENC = -20370.85434772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24502718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02892148
eigenvalues EBANDS = -2918.31910185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.04895358 eV
energy without entropy = -365.07787507 energy(sigma->0) = -365.05859408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6794617E+02 (-0.6768946E+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 = 14854.00059513
-Hartree energ DENC = -20370.85434772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24502718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906954
eigenvalues EBANDS = -2986.27541970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99512339 eV
energy without entropy = -433.03419292 energy(sigma->0) = -433.00814656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1485110E+01 (-0.1482654E+01)
number of electron 184.0000039 magnetization
augmentation part 8.2870126 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -20370.85434772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24502718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942616
eigenvalues EBANDS = -2987.76088681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48023387 eV
energy without entropy = -434.51966003 energy(sigma->0) = -434.49337592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573863E+02 (-0.1481047E+02)
number of electron 184.0000025 magnetization
augmentation part 6.3917350 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -20798.70102366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46747684
PAW double counting = 10119.61087267 -9974.11701567
entropy T*S EENTRO = 0.04810204
eigenvalues EBANDS = -2534.29231693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74160398 eV
energy without entropy = -388.78970602 energy(sigma->0) = -388.75763799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3429116E+01 (-0.1330601E+01)
number of electron 184.0000025 magnetization
augmentation part 6.1012755 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -20941.30326942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60969985
PAW double counting = 15013.27909230 -14868.50428887
entropy T*S EENTRO = 0.02957176
eigenvalues EBANDS = -2395.66559460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.31248825 eV
energy without entropy = -385.34206001 energy(sigma->0) = -385.32234550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1444369E+01 (-0.2392939E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1969131 magnetization
Broyden mixing:
rms(total) = 0.43456E+00 rms(broyden)= 0.43449E+00
rms(prec ) = 0.45356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2707 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21015.26343405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57447545
PAW double counting = 17231.62399148 -17087.06384364
entropy T*S EENTRO = 0.02934310
eigenvalues EBANDS = -2324.01095231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86811924 eV
energy without entropy = -383.89746235 energy(sigma->0) = -383.87790028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5504506E+00 (-0.1271173E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1686144 magnetization
Broyden mixing:
rms(total) = 0.12296E+00 rms(broyden)= 0.12283E+00
rms(prec ) = 0.14158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.2843 1.1387 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21098.35163634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74136511
PAW double counting = 18923.26854596 -18779.01886270
entropy T*S EENTRO = 0.01833290
eigenvalues EBANDS = -2244.21771433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31766867 eV
energy without entropy = -383.33600157 energy(sigma->0) = -383.32377964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8132337E-01 (-0.1607388E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1602409 magnetization
Broyden mixing:
rms(total) = 0.87616E-01 rms(broyden)= 0.87570E-01
rms(prec ) = 0.10431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.2804 1.2051 0.9582 0.9989 0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21116.56859769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19798821
PAW double counting = 18980.75627034 -18836.47348229
entropy T*S EENTRO = 0.04077479
eigenvalues EBANDS = -2226.43159939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23634530 eV
energy without entropy = -383.27712009 energy(sigma->0) = -383.24993690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1619674E-01 (-0.8069058E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1580476 magnetization
Broyden mixing:
rms(total) = 0.91613E-01 rms(broyden)= 0.91387E-01
rms(prec ) = 0.10630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.2156 1.5244 1.0385 1.0385 0.6953 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21130.97832687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46765720
PAW double counting = 18994.59842791 -18850.26921479
entropy T*S EENTRO = 0.04251800
eigenvalues EBANDS = -2212.32351074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22014856 eV
energy without entropy = -383.26266656 energy(sigma->0) = -383.23432123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2488335E-01 (-0.1033563E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1551692 magnetization
Broyden mixing:
rms(total) = 0.55423E-01 rms(broyden)= 0.55144E-01
rms(prec ) = 0.69732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.2102 1.6209 1.0608 1.0608 0.9077 0.9077 0.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21140.49311667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63961941
PAW double counting = 18985.16455174 -18840.80782733
entropy T*S EENTRO = 0.04253096
eigenvalues EBANDS = -2202.98332404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19526521 eV
energy without entropy = -383.23779617 energy(sigma->0) = -383.20944219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4526192E-02 (-0.1005970E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1516112 magnetization
Broyden mixing:
rms(total) = 0.83225E-01 rms(broyden)= 0.83067E-01
rms(prec ) = 0.96633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.3397 2.3397 1.1182 1.1182 0.8310 0.6215 0.6215 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21153.44750234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86404909
PAW double counting = 18985.45930867 -18841.07481505
entropy T*S EENTRO = 0.04350312
eigenvalues EBANDS = -2190.27758322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19073902 eV
energy without entropy = -383.23424214 energy(sigma->0) = -383.20524006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1597836E-01 (-0.1442662E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1537683 magnetization
Broyden mixing:
rms(total) = 0.35189E-01 rms(broyden)= 0.34760E-01
rms(prec ) = 0.44537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.9507 2.5546 1.0715 1.0715 0.9528 0.7877 0.7877 0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21167.20947065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05951152
PAW double counting = 18964.04692250 -18819.62243226
entropy T*S EENTRO = 0.04373453
eigenvalues EBANDS = -2176.73532703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17476065 eV
energy without entropy = -383.21849518 energy(sigma->0) = -383.18933883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1662085E-02 (-0.1169848E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1515703 magnetization
Broyden mixing:
rms(total) = 0.23185E-01 rms(broyden)= 0.23172E-01
rms(prec ) = 0.29805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
3.3205 2.4929 1.1127 1.1127 1.0787 0.9693 0.9693 0.5495 0.4162 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21182.36300607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27943462
PAW double counting = 18946.17598731 -18801.72507554
entropy T*S EENTRO = 0.04268832
eigenvalues EBANDS = -2161.82542793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17309857 eV
energy without entropy = -383.21578688 energy(sigma->0) = -383.18732801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9845864E-02 (-0.7250528E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1496451 magnetization
Broyden mixing:
rms(total) = 0.24487E-01 rms(broyden)= 0.24476E-01
rms(prec ) = 0.28686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
3.7941 2.4822 1.3860 1.3860 0.9851 0.9851 0.9780 0.7276 0.7276 0.3897
0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21192.39826928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37142364
PAW double counting = 18928.73499873 -18784.28088892
entropy T*S EENTRO = 0.04291687
eigenvalues EBANDS = -2151.89542619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18294443 eV
energy without entropy = -383.22586130 energy(sigma->0) = -383.19725005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1139009E-01 (-0.4529393E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1483687 magnetization
Broyden mixing:
rms(total) = 0.20925E-01 rms(broyden)= 0.20786E-01
rms(prec ) = 0.23825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
4.5167 2.4409 2.4409 1.0268 1.0268 1.0901 1.0901 0.9956 0.6980 0.6980
0.3885 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21201.13353006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42299564
PAW double counting = 18911.97640083 -18767.51778704
entropy T*S EENTRO = 0.04198113
eigenvalues EBANDS = -2143.22669574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19433452 eV
energy without entropy = -383.23631565 energy(sigma->0) = -383.20832823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8937005E-02 (-0.2535682E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1489961 magnetization
Broyden mixing:
rms(total) = 0.12313E-01 rms(broyden)= 0.12310E-01
rms(prec ) = 0.13794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
4.8398 2.5391 2.5391 1.0672 1.0672 1.0653 1.0653 1.0660 0.7140 0.7140
0.6508 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21206.18510082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44443503
PAW double counting = 18911.78811559 -18767.32906410
entropy T*S EENTRO = 0.04186927
eigenvalues EBANDS = -2138.20582721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20327152 eV
energy without entropy = -383.24514079 energy(sigma->0) = -383.21722795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5073373E-02 (-0.5572141E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1493315 magnetization
Broyden mixing:
rms(total) = 0.12712E-01 rms(broyden)= 0.12711E-01
rms(prec ) = 0.14160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
5.3454 2.5707 2.5309 1.1476 1.1476 1.1453 0.9605 0.9605 0.9339 0.9339
0.7004 0.7004 0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21207.71410842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44443612
PAW double counting = 18914.07804209 -18769.61870024
entropy T*S EENTRO = 0.04184007
eigenvalues EBANDS = -2136.68215525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20834490 eV
energy without entropy = -383.25018497 energy(sigma->0) = -383.22229159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5287611E-02 (-0.5093336E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1493018 magnetization
Broyden mixing:
rms(total) = 0.46217E-02 rms(broyden)= 0.45933E-02
rms(prec ) = 0.54510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
6.4548 2.9684 2.3205 1.8716 1.2450 1.2450 1.0720 1.0720 0.7221 0.7221
0.8452 0.8452 0.8054 0.3888 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21209.14352380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44377314
PAW double counting = 18919.32131673 -18774.86063003
entropy T*S EENTRO = 0.04190285
eigenvalues EBANDS = -2135.25877212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21363251 eV
energy without entropy = -383.25553536 energy(sigma->0) = -383.22760012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6890851E-02 (-0.5787277E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1491294 magnetization
Broyden mixing:
rms(total) = 0.29902E-02 rms(broyden)= 0.29654E-02
rms(prec ) = 0.34470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
6.7323 3.1462 2.3256 1.8417 1.0445 1.0445 1.1588 1.1588 1.0847 1.0847
0.7155 0.7155 0.8022 0.8022 0.3888 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21210.59766171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43734878
PAW double counting = 18924.81499759 -18780.35341003
entropy T*S EENTRO = 0.04188095
eigenvalues EBANDS = -2133.80597967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22052336 eV
energy without entropy = -383.26240431 energy(sigma->0) = -383.23448368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2112923E-02 (-0.1068612E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1490351 magnetization
Broyden mixing:
rms(total) = 0.20341E-02 rms(broyden)= 0.20332E-02
rms(prec ) = 0.24200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
7.1327 3.4141 2.3441 2.3441 1.1634 1.1634 1.1686 1.1686 1.0246 1.0246
0.9217 0.7264 0.7264 0.7595 0.7595 0.3888 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21210.90826714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43589091
PAW double counting = 18924.52995360 -18780.06890833
entropy T*S EENTRO = 0.04174746
eigenvalues EBANDS = -2133.49535352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22263628 eV
energy without entropy = -383.26438375 energy(sigma->0) = -383.23655210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2216211E-02 (-0.1025857E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1491667 magnetization
Broyden mixing:
rms(total) = 0.41481E-02 rms(broyden)= 0.41441E-02
rms(prec ) = 0.45776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
7.4996 3.8302 2.4808 2.4808 1.4097 1.4097 1.0874 1.0874 1.0982 1.0982
1.0724 0.8493 0.8493 0.7178 0.7178 0.7384 0.3888 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.13197710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43103418
PAW double counting = 18925.79955026 -18781.33815928
entropy T*S EENTRO = 0.04171604
eigenvalues EBANDS = -2133.26931732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22485249 eV
energy without entropy = -383.26656853 energy(sigma->0) = -383.23875784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1481006E-02 (-0.7829819E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1491683 magnetization
Broyden mixing:
rms(total) = 0.18392E-02 rms(broyden)= 0.18361E-02
rms(prec ) = 0.20392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
8.0245 4.4438 2.6123 2.6123 1.6114 1.1245 1.1245 1.2338 1.2338 1.0358
1.0358 0.3888 0.3888 0.9309 0.9309 0.7180 0.7180 0.7767 0.7767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.24732477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42838972
PAW double counting = 18925.26282402 -18780.80113090
entropy T*S EENTRO = 0.04152303
eigenvalues EBANDS = -2133.15291532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22633350 eV
energy without entropy = -383.26785653 energy(sigma->0) = -383.24017451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6422025E-03 (-0.5130359E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1490624 magnetization
Broyden mixing:
rms(total) = 0.80988E-03 rms(broyden)= 0.79666E-03
rms(prec ) = 0.89718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6190
8.0030 4.5654 2.5785 2.5785 1.4056 1.4056 1.1153 1.1153 1.1577 1.0082
1.0082 0.9961 0.9961 0.3888 0.3888 0.7192 0.7192 0.7668 0.7668 0.6979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.31308237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42754581
PAW double counting = 18924.49371657 -18780.03222369
entropy T*S EENTRO = 0.04137122
eigenvalues EBANDS = -2133.08660396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22697570 eV
energy without entropy = -383.26834692 energy(sigma->0) = -383.24076611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6198009E-04 (-0.4216031E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490336 magnetization
Broyden mixing:
rms(total) = 0.56943E-03 rms(broyden)= 0.56909E-03
rms(prec ) = 0.66529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
8.0967 4.7379 2.5649 2.5649 1.6349 1.6349 1.1207 1.1207 1.1322 1.0193
1.0193 1.0759 1.0759 0.3888 0.3888 0.8615 0.8615 0.7208 0.7208 0.7046
0.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.32266986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42765682
PAW double counting = 18924.87843165 -18780.41710244
entropy T*S EENTRO = 0.04136837
eigenvalues EBANDS = -2133.07702294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22703768 eV
energy without entropy = -383.26840605 energy(sigma->0) = -383.24082714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1644963E-03 (-0.3258623E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1489910 magnetization
Broyden mixing:
rms(total) = 0.84113E-03 rms(broyden)= 0.84044E-03
rms(prec ) = 0.95726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
8.3182 5.1545 2.6186 2.6186 1.5718 1.5718 1.3986 1.3986 1.0672 1.0672
1.0515 1.0515 1.2483 0.3888 0.3888 0.7186 0.7186 0.7801 0.7801 0.9234
0.8685 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.34071783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42755477
PAW double counting = 18925.00807805 -18780.54686619
entropy T*S EENTRO = 0.04132460
eigenvalues EBANDS = -2133.05887631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22720218 eV
energy without entropy = -383.26852677 energy(sigma->0) = -383.24097704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2155944E-03 (-0.7187625E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1489940 magnetization
Broyden mixing:
rms(total) = 0.28592E-03 rms(broyden)= 0.28355E-03
rms(prec ) = 0.34553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
8.4869 5.5377 2.9585 2.5684 2.1840 1.5373 1.5373 1.0778 1.0778 1.0624
1.0624 1.1496 1.0827 1.0827 0.3888 0.3888 0.7179 0.7179 0.7816 0.7816
0.8194 0.8194 0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.36688971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42758715
PAW double counting = 18924.50237253 -18780.04115973
entropy T*S EENTRO = 0.04125638
eigenvalues EBANDS = -2133.03288512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22741777 eV
energy without entropy = -383.26867415 energy(sigma->0) = -383.24116990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6809319E-04 (-0.4837237E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490132 magnetization
Broyden mixing:
rms(total) = 0.20708E-03 rms(broyden)= 0.20663E-03
rms(prec ) = 0.26080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.5549 6.0230 3.2514 2.4252 2.4252 1.4165 1.4165 1.1135 1.1135 1.0865
1.0865 0.3888 0.3888 1.2021 1.0605 1.0605 0.8748 0.8748 0.7197 0.7197
0.8135 0.8135 0.7497 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.37530475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42749037
PAW double counting = 18924.29889661 -18779.83763165
entropy T*S EENTRO = 0.04119324
eigenvalues EBANDS = -2133.02443041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22748586 eV
energy without entropy = -383.26867910 energy(sigma->0) = -383.24121694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4067137E-04 (-0.1613133E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490158 magnetization
Broyden mixing:
rms(total) = 0.15890E-03 rms(broyden)= 0.15846E-03
rms(prec ) = 0.19838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
8.7957 6.2119 3.3114 2.3442 2.2834 2.2834 1.3935 1.3935 1.1163 1.1163
1.0549 1.0549 1.0932 1.0932 0.3888 0.3888 0.9863 0.9178 0.9178 0.7195
0.7195 0.7828 0.7828 0.7581 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.38272644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42750739
PAW double counting = 18924.35108315 -18779.88982631
entropy T*S EENTRO = 0.04115631
eigenvalues EBANDS = -2133.01702137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22752654 eV
energy without entropy = -383.26868285 energy(sigma->0) = -383.24124531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2650176E-04 (-0.1298448E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490174 magnetization
Broyden mixing:
rms(total) = 0.20746E-03 rms(broyden)= 0.20705E-03
rms(prec ) = 0.23349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
9.3167 6.8472 4.2638 2.6977 2.6977 2.4020 1.5100 1.5100 1.1300 1.1300
1.1728 1.1728 1.0503 1.0503 0.9963 0.9963 0.3888 0.3888 0.9556 0.7192
0.7192 0.7967 0.7967 0.7727 0.7727 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.39455214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42750898
PAW double counting = 18924.58889324 -18780.12761544
entropy T*S EENTRO = 0.04111467
eigenvalues EBANDS = -2133.00520308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22755304 eV
energy without entropy = -383.26866771 energy(sigma->0) = -383.24125793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2726875E-04 (-0.3130202E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490348 magnetization
Broyden mixing:
rms(total) = 0.18113E-03 rms(broyden)= 0.18067E-03
rms(prec ) = 0.20120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
9.5200 7.3561 4.5740 2.7012 2.7012 2.3241 1.4631 1.4631 1.1442 1.1442
1.1194 1.1194 1.0251 1.0251 0.3888 0.3888 1.0917 1.0448 1.0448 0.7188
0.7188 0.7995 0.7995 0.8166 0.8166 0.7530 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.41113213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42754559
PAW double counting = 18924.56543031 -18780.10415241
entropy T*S EENTRO = 0.04101629
eigenvalues EBANDS = -2132.98858870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22758031 eV
energy without entropy = -383.26859660 energy(sigma->0) = -383.24125240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1585680E-05 (-0.2098023E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490348 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.00059513
-Hartree energ DENC = -21211.41284853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42759504
PAW double counting = 18924.51853948 -18780.05727590
entropy T*S EENTRO = 0.04099041
eigenvalues EBANDS = -2132.98688312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22758189 eV
energy without entropy = -383.26857230 energy(sigma->0) = -383.24124536
--------------------------------------------------------------------------------------------------------
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 -57.5649 2 -57.4018 3 -57.9508 4 -57.6684 5 -57.5375
6 -58.0355 7 -93.0442 8 -93.5057 9 -93.0183 10 -92.7764
11 -92.7161 12 -93.2143 13 -93.5919 14 -93.1401 15 -92.7826
16 -92.8444 17 -79.3474 18 -79.6806 19 -80.4131 20 -80.2316
21 -79.5682 22 -79.8355 23 -80.5211 24 -80.3062 25 -71.9216
26 -72.1295 27 -72.2386 28 -71.9156 29 -72.3665 30 -72.2150
31 -41.6780 32 -41.5854 33 -43.3892 34 -41.1955 35 -41.1530
36 -41.2571 37 -41.7482 38 -41.7836 39 -41.7186 40 -44.7349
41 -44.6727 42 -39.7168 43 -39.6934 44 -39.7280 45 -39.7293
46 -39.6720 47 -39.7539 48 -42.8397 49 -42.8567 50 -42.9316
51 -43.0602 52 -41.7858 53 -41.6942 54 -43.5961 55 -41.4060
56 -41.4379 57 -41.5646 58 -41.8287 59 -41.8609 60 -41.8107
61 -44.8427 62 -44.7458 63 -39.9197 64 -39.8603 65 -39.8071
66 -39.8070 67 -39.7516 68 -39.8377 69 -43.0784 70 -43.0810
71 -42.9467 72 -42.9616
E-fermi : -5.1012 XC(G=0): -1.0239 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0803 2.00000
2 -24.9891 2.00000
3 -24.5279 2.00000
4 -24.4337 2.00000
5 -24.2013 2.00000
6 -24.0364 2.00000
7 -23.6902 2.00000
8 -23.5038 2.00000
9 -20.5718 2.00000
10 -20.5495 2.00000
11 -20.3479 2.00000
12 -20.2823 2.00000
13 -19.5474 2.00000
14 -19.5011 2.00000
15 -17.3145 2.00000
16 -17.2095 2.00000
17 -16.8396 2.00000
18 -16.6789 2.00000
19 -16.4449 2.00000
20 -16.2527 2.00000
21 -13.7385 2.00000
22 -13.5715 2.00000
23 -13.3905 2.00000
24 -13.2008 2.00000
25 -12.7852 2.00000
26 -12.7713 2.00000
27 -12.5801 2.00000
28 -12.4937 2.00000
29 -12.2849 2.00000
30 -12.1194 2.00000
31 -11.7385 2.00000
32 -11.6356 2.00000
33 -11.4807 2.00000
34 -11.4123 2.00000
35 -11.3529 2.00000
36 -11.2502 2.00000
37 -10.5908 2.00000
38 -10.4858 2.00000
39 -10.2612 2.00000
40 -10.1554 2.00000
41 -10.0361 2.00000
42 -9.9050 2.00000
43 -9.8716 2.00000
44 -9.7661 2.00000
45 -9.6901 2.00000
46 -9.6482 2.00000
47 -9.5690 2.00000
48 -9.5294 2.00000
49 -9.4269 2.00000
50 -9.3889 2.00000
51 -9.2900 2.00000
52 -9.2538 2.00000
53 -9.1690 2.00000
54 -9.0750 2.00000
55 -9.0436 2.00000
56 -8.8986 2.00000
57 -8.8345 2.00000
58 -8.6823 2.00000
59 -8.6654 2.00000
60 -8.6061 2.00000
61 -8.4640 2.00000
62 -8.4323 2.00000
63 -8.2149 2.00000
64 -8.1467 2.00000
65 -8.1197 2.00000
66 -8.0458 2.00000
67 -7.9228 2.00000
68 -7.8995 2.00000
69 -7.8746 2.00000
70 -7.7736 2.00000
71 -7.5473 2.00000
72 -7.4561 2.00000
73 -7.4329 2.00000
74 -7.3300 2.00000
75 -7.2175 2.00000
76 -7.1136 2.00000
77 -7.0260 2.00000
78 -7.0154 2.00000
79 -6.8955 2.00000
80 -6.8226 2.00000
81 -6.7941 2.00000
82 -6.7338 2.00000
83 -6.7070 2.00000
84 -6.5398 2.00000
85 -6.1197 2.00000
86 -6.0679 2.00000
87 -5.9217 2.00000
88 -5.8477 2.00000
89 -5.5219 2.01128
90 -5.3163 2.06258
91 -5.2782 2.01732
92 -5.2381 1.90882
93 -0.8403 -0.00000
94 -0.7502 -0.00000
95 -0.4018 -0.00000
96 -0.2811 -0.00000
97 -0.1858 -0.00000
98 -0.1146 -0.00000
99 -0.0352 -0.00000
100 0.0083 -0.00000
101 0.1632 -0.00000
102 0.2482 0.00000
103 0.2870 0.00000
104 0.3540 0.00000
105 0.3887 0.00000
106 0.4099 0.00000
107 0.5223 0.00000
108 0.5439 0.00000
109 0.5800 0.00000
110 0.6310 0.00000
111 0.6658 0.00000
112 0.6826 0.00000
113 0.6880 0.00000
114 0.7162 0.00000
115 0.7558 0.00000
116 0.7969 0.00000
117 0.8126 0.00000
118 0.8286 0.00000
119 0.8492 0.00000
120 0.8710 0.00000
121 0.9151 0.00000
122 0.9257 0.00000
123 0.9542 0.00000
124 1.0604 0.00000
125 1.0784 0.00000
126 1.0852 0.00000
127 1.1032 0.00000
128 1.1275 0.00000
129 1.1590 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 -0.002 -0.006 -0.013 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 8.439 -0.002
-0.001 -0.002 -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 -0.013 -0.003 8.439 -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
7.238 -3.064 0.102 0.203 -0.040 0.015 0.032 -0.007
-3.064 1.325 -0.077 -0.160 0.038 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 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 0.005 -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 4950.66522 4287.02952 5616.29304 690.14143 -458.20379 1320.46679
Hartree 6909.78935 6428.74798 7872.86321 588.06166 -385.95709 1261.76698
E(xc) -723.88192 -724.31071 -724.05575 0.27765 -0.29158 0.02988
Local -13851.55997-12705.46620-15456.37581 -1270.62135 821.97975 -2583.97966
n-local -65.41643 -63.02019 -64.70677 -0.20052 -0.40843 -1.50973
augment 10.95348 10.21094 10.07282 -0.34096 1.48118 -0.02279
Kinetic 2747.16475 2742.99972 2722.64279 -6.91891 21.49623 4.69741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5227823 -11.0461938 -10.5037245 0.3989899 0.0962638 1.4488769
in kB -1.6952429 -1.9664401 -1.8698699 0.0710281 0.0171369 0.2579286
external PRESSURE = -1.8438510 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.308E+02 -.106E+03 -.996E+02 0.295E+02 0.103E+03 -.118E+01 0.138E+01 0.329E+01 -.117E-03 -.908E-05 -.143E-03
0.598E+02 0.183E+03 0.281E+02 -.595E+02 -.180E+03 -.279E+02 -.310E+00 -.301E+01 -.275E+00 -.845E-04 0.735E-04 -.416E-04
0.156E+03 0.112E+03 0.248E+02 -.154E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.248E+00 0.733E-05 0.567E-04 0.210E-04
-.134E+03 -.318E+02 -.105E+03 0.131E+03 0.320E+02 0.103E+03 0.267E+01 -.196E+00 0.256E+01 -.112E-03 -.187E-03 0.138E-03
0.554E+02 -.680E+02 -.102E+03 -.528E+02 0.669E+02 0.100E+03 -.233E+01 0.109E+01 0.170E+01 0.112E-03 -.337E-03 0.186E-03
0.510E+02 -.153E+03 -.634E+02 -.488E+02 0.151E+03 0.621E+02 -.221E+01 0.166E+01 0.124E+01 0.706E-04 -.278E-03 -.756E-05
0.867E+02 0.550E+02 -.641E+00 -.888E+02 -.569E+02 -.920E+00 0.214E+01 0.181E+01 0.157E+01 -.173E-03 -.762E-04 -.141E-03
0.119E+03 0.230E+02 -.219E+02 -.119E+03 -.258E+02 0.235E+02 0.132E+00 0.287E+01 -.163E+01 0.123E-04 0.619E-04 -.160E-04
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-.448E+02 -.910E+02 -.562E+02 0.427E+02 0.906E+02 0.588E+02 0.210E+01 0.403E+00 -.262E+01 0.650E-04 -.262E-03 -.581E-05
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0.489E+02 0.105E+03 0.907E+02 -.506E+02 -.106E+03 -.924E+02 0.176E+01 0.428E+00 0.162E+01 -.802E-03 0.115E-02 0.926E-03
0.677E+02 0.115E+03 -.104E+03 -.694E+02 -.115E+03 0.106E+03 0.151E+01 0.192E+00 -.187E+01 0.357E-03 0.310E-03 0.182E-02
-.820E+02 -.657E+02 0.262E+03 0.118E+03 0.631E+02 -.272E+03 -.361E+02 0.249E+01 0.104E+02 -.149E-03 0.110E-04 0.282E-06
0.812E+02 -.557E+02 -.103E+03 -.881E+02 0.528E+02 0.121E+03 0.692E+01 0.288E+01 -.177E+02 0.355E-04 -.563E-04 -.179E-03
0.677E+02 -.111E+03 0.243E+03 -.340E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.643E-04 -.649E-04 0.108E-03
0.237E+03 -.228E+03 -.516E+02 -.221E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.376E-04 0.767E-04 0.583E-04
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-.312E+03 -.173E+03 -.278E+02 0.339E+03 0.159E+03 0.448E+01 -.264E+02 0.139E+02 0.233E+02 -.196E-04 -.366E-03 -.588E-04
0.361E+01 0.506E+02 -.632E+01 -.375E+01 -.522E+02 0.673E+01 0.180E+00 0.165E+01 -.426E+00 0.650E-03 0.305E-03 0.157E-04
0.102E+03 0.415E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.111E+01 0.152E+02 -.313E+01 0.231E-03 0.966E-04 -.116E-04
0.386E+02 -.118E+03 0.778E+02 -.520E+02 0.119E+03 -.820E+02 0.128E+02 -.218E+00 0.399E+01 -.243E-03 0.525E-04 0.115E-03
-.481E+02 0.134E+03 -.204E+00 0.470E+02 -.135E+03 0.490E+00 0.108E+01 0.808E+00 -.168E+00 -.199E-03 0.126E-02 0.229E-02
-.732E+02 0.808E+02 -.214E+03 0.600E+02 -.861E+02 0.220E+03 0.133E+02 0.526E+01 -.567E+01 -.247E-04 0.654E-04 0.132E-02
-.761E+02 0.186E+03 0.101E+03 0.622E+02 -.187E+03 -.107E+03 0.138E+02 0.126E+01 0.597E+01 0.484E-03 0.763E-03 0.107E-02
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.225E-04 0.192E-04 -.492E-04
0.979E+01 -.737E+02 -.428E+02 -.866E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.386E-04 -.209E-04 -.330E-04
0.461E+02 -.461E+02 0.775E+02 -.522E+02 0.494E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 -.559E-05 -.135E-04 0.266E-04
0.272E+02 0.632E+02 -.495E+02 -.279E+02 -.655E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 -.574E-05 0.295E-04 -.839E-04
-.355E+02 0.600E+02 0.340E+02 0.402E+02 -.619E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 -.790E-04 0.239E-04 0.217E-04
0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.361E-04 0.306E-04 0.398E-04
0.722E+02 0.144E+02 0.468E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.205E-04 0.869E-05 -.133E-04
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.124E-04 0.509E-05 0.213E-04
0.342E+01 0.677E+02 0.277E+02 -.165E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.675E-05 0.213E-05 -.173E-05
0.647E+02 -.602E+02 0.933E+02 -.692E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.365E-04 -.390E-04 0.595E-04
0.113E+03 0.310E+00 -.450E+02 -.121E+03 -.218E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.322E-04 0.678E-05 -.376E-05
-.108E+02 -.344E+02 0.491E+02 0.118E+02 0.353E+02 -.519E+02 -.102E+01 -.861E+00 0.286E+01 0.668E-04 0.104E-04 0.363E-04
0.964E+01 -.629E+02 -.272E+02 -.971E+01 0.653E+02 0.291E+02 0.616E-01 -.244E+01 -.189E+01 0.717E-04 0.206E-05 -.864E-05
-.878E+01 0.416E+02 -.872E+01 0.103E+02 -.437E+02 0.103E+02 -.147E+01 0.214E+01 -.160E+01 0.395E-04 0.112E-03 0.111E-03
-.412E+01 0.230E+02 0.581E+02 0.425E+01 -.237E+02 -.611E+02 -.113E+00 0.724E+00 0.299E+01 0.124E-04 0.108E-03 0.981E-04
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.622E+02 0.586E+00 0.194E+01 0.204E+01 0.124E+01 0.189E-04 -.602E-05 -.189E-04
-.147E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.340E+02 -.246E+01 0.146E+01 -.124E+01 0.131E-03 0.802E-05 0.429E-04
0.870E+02 -.191E+02 -.265E+02 -.938E+02 0.213E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 -.381E-04 0.305E-04 -.106E-04
-.176E+02 -.431E+02 -.793E+02 0.210E+02 0.473E+02 0.840E+02 -.338E+01 -.419E+01 -.473E+01 0.101E-03 0.466E-04 0.550E-04
-.353E+02 -.384E+02 0.732E+02 0.401E+02 0.405E+02 -.782E+02 -.478E+01 -.215E+01 0.495E+01 -.179E-03 -.638E-04 0.250E-03
0.957E+01 -.546E+02 -.591E+02 -.872E+01 0.579E+02 0.652E+02 -.117E+01 -.322E+01 -.639E+01 0.225E-04 -.149E-03 -.196E-03
-.218E+02 -.109E+02 -.861E+02 0.212E+02 0.110E+02 0.913E+02 0.552E+00 -.103E+00 -.523E+01 -.165E-04 -.963E-04 0.426E-05
-.950E+02 0.158E+02 -.786E+01 0.999E+02 -.176E+02 0.701E+01 -.489E+01 0.182E+01 0.844E+00 -.624E-04 -.328E-04 0.505E-04
-.378E+02 -.636E+02 0.753E+02 0.408E+02 0.705E+02 -.782E+02 -.298E+01 -.689E+01 0.288E+01 0.785E-05 -.162E-04 0.680E-04
0.112E+02 -.554E+01 -.838E+02 -.111E+02 0.457E+01 0.892E+02 0.300E-01 0.101E+01 -.527E+01 0.719E-04 -.111E-03 -.403E-04
0.305E+02 0.240E+02 -.608E+00 -.333E+02 -.277E+02 -.155E+01 0.325E+01 0.371E+01 0.238E+01 0.806E-04 0.621E-04 0.104E-03
0.365E+02 -.700E+02 -.122E+02 -.386E+02 0.749E+02 0.115E+02 0.209E+01 -.483E+01 0.755E+00 0.915E-04 -.201E-03 0.438E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 0.136E-04 -.576E-04 -.427E-05
0.350E+01 -.361E+02 -.737E+02 -.327E+01 0.367E+02 0.790E+02 -.232E+00 -.560E+00 -.533E+01 0.137E-04 -.684E-04 0.251E-04
0.613E+02 -.161E+02 -.416E+00 -.660E+02 0.138E+02 -.689E+00 0.474E+01 0.232E+01 0.111E+01 0.232E-04 -.677E-04 0.404E-05
-.364E+02 -.893E+02 0.870E+02 0.385E+02 0.956E+02 -.921E+02 -.206E+01 -.627E+01 0.505E+01 -.843E-05 -.925E-04 0.495E-04
-.379E+02 -.905E+02 -.710E+02 0.382E+02 0.966E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.103E-04 -.115E-03 -.479E-04
-.481E+02 0.154E+02 0.516E+02 0.489E+02 -.155E+02 -.546E+02 -.725E+00 0.162E+00 0.298E+01 0.631E-04 0.191E-03 0.130E-03
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.244E+01 0.845E+00 -.170E+01 -.531E-04 0.616E-04 0.304E-03
0.361E+02 0.460E+02 0.603E+00 -.387E+02 -.473E+02 0.379E+00 0.262E+01 0.134E+01 -.980E+00 -.203E-03 0.121E-03 0.309E-03
0.549E+01 0.270E+01 0.538E+02 -.603E+01 -.904E+00 -.563E+02 0.538E+00 -.178E+01 0.249E+01 -.103E-03 0.297E-03 0.120E-04
0.338E+02 -.111E+01 -.302E+02 -.361E+02 0.312E+01 0.304E+02 0.233E+01 -.201E+01 -.177E+00 0.233E-03 -.494E-04 0.258E-03
0.171E+02 0.586E+02 -.256E+02 -.182E+02 -.615E+02 0.260E+02 0.111E+01 0.286E+01 -.380E+00 0.111E-03 0.209E-03 0.322E-03
-.299E+02 -.577E+02 -.559E+02 0.312E+02 0.645E+02 0.576E+02 -.133E+01 -.689E+01 -.167E+01 -.806E-05 -.141E-03 0.983E-04
-.770E+02 0.577E+02 -.452E+02 0.827E+02 -.619E+02 0.467E+02 -.569E+01 0.416E+01 -.147E+01 -.104E-03 0.118E-03 0.132E-03
-.711E+02 0.122E+02 0.651E+02 0.763E+02 -.106E+02 -.699E+02 -.515E+01 -.153E+01 0.477E+01 0.389E-03 0.202E-03 -.226E-03
-.359E+02 0.838E+02 -.328E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 0.154E-03 -.256E-03 0.461E-03
-----------------------------------------------------------------------------------------------
0.399E+02 -.593E+02 -.322E+02 0.590E-12 0.256E-12 0.213E-13 -.399E+02 0.593E+02 0.321E+02 0.229E-02 0.360E-02 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46227 10.53599 4.89834 -0.006829 0.005927 -0.001494
8.02124 7.93273 4.16544 -0.001754 0.006513 0.000254
4.11529 9.11194 3.41708 -0.007666 0.000002 -0.001702
19.34364 12.78008 7.29222 0.008879 -0.014457 -0.018171
16.44617 11.62612 7.30893 0.313940 -0.040436 0.289223
17.84536 15.52185 7.28994 0.004352 0.010468 -0.003000
8.08051 9.79669 4.27060 -0.000644 0.000595 0.008736
5.06109 10.70648 3.68379 0.000599 -0.007847 -0.009627
10.82382 10.78023 5.41159 0.020579 -0.002177 0.011609
13.49946 9.49161 5.42351 -0.183048 0.000975 -0.111627
11.25458 8.43840 7.27814 -0.030247 0.035707 0.039130
18.15889 11.50329 6.57331 0.039109 0.012646 0.087572
19.27261 14.51282 6.61922 0.022250 0.007454 0.006397
19.06820 8.45090 6.51887 -0.031054 -0.042652 -0.034465
17.12150 6.42301 5.46300 0.053677 -0.099545 -0.027619
16.96839 7.34117 8.38832 -0.139425 -0.020555 -0.205847
8.45921 10.46095 2.80449 -0.014566 -0.016206 -0.007296
9.27883 10.20204 5.33587 0.008568 0.011728 -0.010684
5.79620 11.22236 2.26924 0.000946 0.013149 0.000383
4.00073 11.92984 4.08624 -0.003548 -0.021319 0.010207
18.09084 11.66884 4.92850 -0.043471 -0.012910 -0.018991
18.74942 10.00813 6.93728 0.001504 0.041173 0.009297
19.14300 14.29816 4.96244 0.015460 -0.014367 -0.010557
20.70197 15.33995 6.85437 -0.026836 -0.003448 0.001025
11.86623 9.52210 6.03610 0.039834 0.004494 -0.007771
10.38123 9.19502 8.55919 0.006532 -0.015396 -0.005146
14.15831 11.08617 5.51614 -0.480229 -0.110511 -0.275280
17.70817 7.40707 6.79077 0.033385 0.051509 0.121277
18.02443 7.71621 9.69252 0.082623 0.019036 0.041134
18.17294 5.16921 4.90412 -0.035133 0.019353 -0.000067
6.11372 9.96414 5.77595 0.002927 0.000947 -0.008820
6.69669 11.55276 5.26138 0.006482 -0.000784 -0.005998
7.69175 10.86069 2.34338 0.006218 -0.000023 -0.004293
7.86657 7.47405 5.15376 0.000915 -0.004347 -0.006333
8.97302 7.55328 3.76348 -0.000124 -0.007903 0.005965
7.21796 7.59080 3.49475 0.001720 0.001351 0.006306
3.31962 9.23516 2.66636 -0.001143 0.004894 -0.001122
3.64930 8.75664 4.34965 -0.002777 0.001738 0.002844
4.78752 8.31597 3.06269 0.000265 -0.001598 0.000307
5.24187 11.68458 1.62063 -0.000525 -0.001778 0.006682
3.14943 11.68230 4.47785 0.003948 -0.003150 0.001629
11.31576 11.18001 4.06258 -0.005911 0.002334 0.015585
10.78987 11.95795 6.32794 0.000373 -0.008180 -0.008371
14.21996 8.44304 6.21287 0.013353 0.026850 -0.003208
13.56266 9.14508 3.97136 0.014643 -0.011318 0.014063
10.31006 7.45497 6.67422 0.004079 0.000016 -0.001671
12.43864 7.75367 7.86786 0.007397 -0.004796 -0.006819
9.43253 9.52424 8.39520 0.005179 0.000381 -0.000926
10.86193 9.80232 9.21968 -0.013723 -0.004666 -0.013220
14.84456 11.38459 4.82549 0.001525 0.021421 0.004701
14.33298 11.52881 6.41560 -0.318578 0.046446 -0.256419
19.21944 12.81089 8.38837 0.000008 -0.001226 -0.002255
20.36545 12.40360 7.10534 0.002383 0.014257 0.000358
18.45987 12.51612 4.60147 0.008488 0.017456 -0.008084
16.45133 11.42670 8.39087 0.054706 0.042092 0.041986
15.78394 10.88723 6.83221 0.504828 -0.025493 0.224169
16.01326 12.62568 7.14640 0.031211 0.027512 0.018385
17.82297 16.53062 6.84937 -0.003094 -0.002204 -0.001301
17.90730 15.63233 8.38391 -0.001628 0.001103 0.004894
16.88350 15.03849 7.06194 -0.004884 0.004534 0.001874
19.38454 15.04568 4.39315 0.003098 0.004138 -0.006105
20.71186 16.04096 7.52361 -0.000077 0.000469 -0.002058
19.41461 8.34962 5.06795 0.002837 0.007118 0.003233
20.24355 8.04323 7.34069 0.008859 0.007740 0.014213
15.86836 5.78240 5.95640 0.003612 0.013112 0.003370
16.87676 7.28011 4.26938 -0.003585 0.011350 0.000315
15.85289 8.32899 8.48096 0.016898 -0.006605 0.040544
16.45187 5.95316 8.56384 0.010454 -0.005967 0.024407
18.22192 8.68803 9.91693 -0.004354 0.012193 0.015561
18.83477 7.13400 9.88883 0.018124 -0.010956 0.020627
18.91156 5.39017 4.24041 -0.009080 0.002992 0.001586
18.45965 4.41362 5.52287 -0.012829 0.009651 -0.013505
-----------------------------------------------------------------------------------
total drift: 0.003935 -0.038263 -0.027012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2275818915 eV
energy without entropy= -383.2685723039 energy(sigma->0) = -383.24124536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.674 1.510 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.965 2.239 0.014 3.219
28 0.974 2.196 0.006 3.176
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 706.484
User time (sec): 636.118
System time (sec): 70.366
Elapsed time (sec): 708.865
Maximum memory used (kb): 1302712.
Average memory used (kb): N/A
Minor page faults: 386404
Major page faults: 0
Voluntary context switches: 12320