./iterations/neb0_image05_iter9_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:07:29
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.551 0.581 0.493- 55 1.09 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.320 0.368- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.74 28 1.75
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.67
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76
29 0.603 0.385 0.650- 70 1.02 69 1.02 16 1.74
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.72
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.09
56 0.530 0.544 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212885270 0.527301760 0.322476640
0.264859010 0.397135960 0.273626940
0.134665810 0.456041250 0.223757010
0.647348810 0.638555070 0.490100330
0.551492680 0.581130300 0.492729450
0.597374480 0.775667920 0.490069270
0.266820040 0.490309090 0.280729510
0.166219240 0.535750030 0.241461150
0.358309380 0.539482310 0.356776750
0.446995060 0.474764340 0.356856530
0.372615400 0.422458530 0.481300100
0.608022770 0.574831480 0.442660860
0.644968840 0.725231040 0.445364720
0.638044530 0.422064790 0.438591960
0.573332450 0.320437000 0.368272300
0.567877650 0.366560540 0.562512400
0.279414740 0.523341630 0.182887690
0.306805030 0.510592370 0.351603740
0.190674390 0.561626470 0.147239720
0.130872660 0.596808850 0.268434890
0.605324270 0.583027490 0.332734420
0.627513800 0.499983390 0.466571490
0.640599500 0.714414110 0.334819150
0.692554530 0.766565060 0.460992030
0.393003240 0.476581020 0.398402080
0.343514270 0.460174620 0.566571490
0.468291800 0.554771000 0.361922140
0.592849600 0.370016430 0.457186530
0.603426930 0.385365970 0.650238380
0.608184720 0.258006280 0.330895120
0.201300440 0.498660980 0.380921580
0.220760170 0.578110800 0.346632100
0.253925310 0.543498080 0.152103490
0.259717150 0.374114720 0.339440430
0.296582080 0.378055140 0.246911830
0.238091710 0.380007660 0.228968800
0.108154250 0.462259090 0.173692170
0.119128430 0.438305450 0.285952470
0.157076410 0.416242420 0.200127670
0.172193380 0.584708410 0.103992570
0.102481130 0.584524490 0.294511780
0.374663760 0.559466480 0.266946590
0.357161610 0.598292840 0.417732060
0.471508280 0.422837500 0.409998610
0.449610520 0.457570270 0.260660090
0.341190310 0.373232540 0.440870810
0.412136000 0.388121740 0.520396940
0.311930250 0.476672960 0.555618980
0.359513800 0.490577690 0.610520240
0.492158000 0.569592220 0.317933290
0.474238280 0.576955740 0.421707820
0.643175200 0.640070560 0.563199980
0.681389870 0.619824650 0.477724920
0.617825370 0.625336220 0.310819160
0.551089620 0.571060990 0.564422390
0.530172160 0.543651390 0.460871110
0.536505540 0.630689330 0.480746010
0.596594790 0.826078420 0.460641570
0.599409550 0.781172930 0.563020800
0.565291080 0.751515220 0.474867630
0.648666500 0.751817380 0.296888130
0.692908240 0.801578920 0.505587250
0.649665720 0.417063970 0.341915860
0.677317570 0.401756990 0.493516060
0.531471540 0.288727580 0.401136680
0.565056510 0.363557980 0.288717740
0.530936500 0.415969560 0.569688990
0.550936670 0.297120070 0.575071560
0.609897490 0.433989050 0.665228910
0.630387930 0.356219880 0.663435260
0.632835280 0.269061590 0.286740480
0.617762580 0.220236960 0.372142540
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)
0.21288527 0.52730176 0.32247664
0.26485901 0.39713596 0.27362694
0.13466581 0.45604125 0.22375701
0.64734881 0.63855507 0.49010033
0.55149268 0.58113030 0.49272945
0.59737448 0.77566792 0.49006927
0.26682004 0.49030909 0.28072951
0.16621924 0.53575003 0.24146115
0.35830938 0.53948231 0.35677675
0.44699506 0.47476434 0.35685653
0.37261540 0.42245853 0.48130010
0.60802277 0.57483148 0.44266086
0.64496884 0.72523104 0.44536472
0.63804453 0.42206479 0.43859196
0.57333245 0.32043700 0.36827230
0.56787765 0.36656054 0.56251240
0.27941474 0.52334163 0.18288769
0.30680503 0.51059237 0.35160374
0.19067439 0.56162647 0.14723972
0.13087266 0.59680885 0.26843489
0.60532427 0.58302749 0.33273442
0.62751380 0.49998339 0.46657149
0.64059950 0.71441411 0.33481915
0.69255453 0.76656506 0.46099203
0.39300324 0.47658102 0.39840208
0.34351427 0.46017462 0.56657149
0.46829180 0.55477100 0.36192214
0.59284960 0.37001643 0.45718653
0.60342693 0.38536597 0.65023838
0.60818472 0.25800628 0.33089512
0.20130044 0.49866098 0.38092158
0.22076017 0.57811080 0.34663210
0.25392531 0.54349808 0.15210349
0.25971715 0.37411472 0.33944043
0.29658208 0.37805514 0.24691183
0.23809171 0.38000766 0.22896880
0.10815425 0.46225909 0.17369217
0.11912843 0.43830545 0.28595247
0.15707641 0.41624242 0.20012767
0.17219338 0.58470841 0.10399257
0.10248113 0.58452449 0.29451178
0.37466376 0.55946648 0.26694659
0.35716161 0.59829284 0.41773206
0.47150828 0.42283750 0.40999861
0.44961052 0.45757027 0.26066009
0.34119031 0.37323254 0.44087081
0.41213600 0.38812174 0.52039694
0.31193025 0.47667296 0.55561898
0.35951380 0.49057769 0.61052024
0.49215800 0.56959222 0.31793329
0.47423828 0.57695574 0.42170782
0.64317520 0.64007056 0.56319998
0.68138987 0.61982465 0.47772492
0.61782537 0.62533622 0.31081916
0.55108962 0.57106099 0.56442239
0.53017216 0.54365139 0.46087111
0.53650554 0.63068933 0.48074601
0.59659479 0.82607842 0.46064157
0.59940955 0.78117293 0.56302080
0.56529108 0.75151522 0.47486763
0.64866650 0.75181738 0.29688813
0.69290824 0.80157892 0.50558725
0.64966572 0.41706397 0.34191586
0.67731757 0.40175699 0.49351606
0.53147154 0.28872758 0.40113668
0.56505651 0.36355798 0.28871774
0.53093650 0.41596956 0.56968899
0.55093667 0.29712007 0.57507156
0.60989749 0.43398905 0.66522891
0.63038793 0.35621988 0.66343526
0.63283528 0.26906159 0.28674048
0.61776258 0.22023696 0.37214254
position of ions in cartesian coordinates (Angst):
6.38655810 10.54603520 4.83714960
7.94577030 7.94271920 4.10440410
4.03997430 9.12082500 3.35635515
19.42046430 12.77110140 7.35150495
16.54478040 11.62260600 7.39094175
17.92123440 15.51335840 7.35103905
8.00460120 9.80618180 4.21094265
4.98657720 10.71500060 3.62191725
10.74928140 10.78964620 5.35165125
13.40985180 9.49528680 5.35284795
11.17846200 8.44917060 7.21950150
18.24068310 11.49662960 6.63991290
19.34906520 14.50462080 6.68047080
19.14133590 8.44129580 6.57887940
17.19997350 6.40874000 5.52408450
17.03632950 7.33121080 8.43768600
8.38244220 10.46683260 2.74331535
9.20415090 10.21184740 5.27405610
5.72023170 11.23252940 2.20859580
3.92617980 11.93617700 4.02652335
18.15972810 11.66054980 4.99101630
18.82541400 9.99966780 6.99857235
19.21798500 14.28828220 5.02228725
20.77663590 15.33130120 6.91488045
11.79009720 9.53162040 5.97603120
10.30542810 9.20349240 8.49857235
14.04875400 11.09542000 5.42883210
17.78548800 7.40032860 6.85779795
18.10280790 7.70731940 9.75357570
18.24554160 5.16012560 4.96342680
6.03901320 9.97321960 5.71382370
6.62280510 11.56221600 5.19948150
7.61775930 10.86996160 2.28155235
7.79151450 7.48229440 5.09160645
8.89746240 7.56110280 3.70367745
7.14275130 7.60015320 3.43453200
3.24462750 9.24518180 2.60538255
3.57385290 8.76610900 4.28928705
4.71229230 8.32484840 3.00191505
5.16580140 11.69416820 1.55988855
3.07443390 11.69048980 4.41767670
11.23991280 11.18932960 4.00419885
10.71484830 11.96585680 6.26598090
14.14524840 8.45675000 6.14997915
13.48831560 9.15140540 3.90990135
10.23570930 7.46465080 6.61306215
12.36408000 7.76243480 7.80595410
9.35790750 9.53345920 8.33428470
10.78541400 9.81155380 9.15780360
14.76474000 11.39184440 4.76899935
14.22714840 11.53911480 6.32561730
19.29525600 12.80141120 8.44799970
20.44169610 12.39649300 7.16587380
18.53476110 12.50672440 4.66228740
16.53268860 11.42121980 8.46633585
15.90516480 10.87302780 6.91306665
16.09516620 12.61378660 7.21119015
17.89784370 16.52156840 6.90962355
17.98228650 15.62345860 8.44531200
16.95873240 15.03030440 7.12301445
19.45999500 15.03634760 4.45332195
20.78724720 16.03157840 7.58380875
19.48997160 8.34127940 5.12873790
20.31952710 8.03513980 7.40274090
15.94414620 5.77455160 6.01705020
16.95169530 7.27115960 4.33076610
15.92809500 8.31939120 8.54533485
16.52810010 5.94240140 8.62607340
18.29692470 8.67978100 9.97843365
18.91163790 7.12439760 9.95152890
18.98505840 5.38123180 4.30110720
18.53287740 4.40473920 5.58213810
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
Maximum index for augmentation-charges 1419 (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) : 0.1450843E+04 (-0.4421421E+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 = 14629.80278363
-Hartree energ DENC = -20146.13154080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01239556
eigenvalues EBANDS = -1102.81578786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.84300902 eV
energy without entropy = 1450.83061346 energy(sigma->0) = 1450.83887717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218122E+04 (-0.1143193E+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 = 14629.80278363
-Hartree energ DENC = -20146.13154080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06026092
eigenvalues EBANDS = -2320.98538580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72127644 eV
energy without entropy = 232.66101552 energy(sigma->0) = 232.70118947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5937742E+03 (-0.5905518E+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 = 14629.80278363
-Hartree energ DENC = -20146.13154080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02453291
eigenvalues EBANDS = -2914.72388202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.05294779 eV
energy without entropy = -361.07748070 energy(sigma->0) = -361.06112542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7213680E+02 (-0.7189506E+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 = 14629.80278363
-Hartree energ DENC = -20146.13154080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03971933
eigenvalues EBANDS = -2986.87587006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18974941 eV
energy without entropy = -433.22946874 energy(sigma->0) = -433.20298919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647251E+01 (-0.1644428E+01)
number of electron 184.0000107 magnetization
augmentation part 8.2844391 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20146.13154080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001061
eigenvalues EBANDS = -2988.52341233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83700039 eV
energy without entropy = -434.87701101 energy(sigma->0) = -434.85033726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589084E+02 (-0.1471609E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3933458 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20574.48163281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39342525
PAW double counting = 10133.26814897 -9987.77738774
entropy T*S EENTRO = 0.05400794
eigenvalues EBANDS = -2534.44720877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94615794 eV
energy without entropy = -389.00016588 energy(sigma->0) = -388.96416059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460287E+01 (-0.1327513E+01)
number of electron 184.0000090 magnetization
augmentation part 6.1022405 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20717.83534564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59702292
PAW double counting = 15047.45651136 -14902.69506917
entropy T*S EENTRO = 0.03906029
eigenvalues EBANDS = -2395.09253979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48587081 eV
energy without entropy = -385.52493109 energy(sigma->0) = -385.49889090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1434241E+01 (-0.1928000E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1952165 magnetization
Broyden mixing:
rms(total) = 0.43857E+00 rms(broyden)= 0.43848E+00
rms(prec ) = 0.45882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.2242 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20791.06990861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57763864
PAW double counting = 17272.29833918 -17127.75083803
entropy T*S EENTRO = 0.04238080
eigenvalues EBANDS = -2324.19373065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05162944 eV
energy without entropy = -384.09401024 energy(sigma->0) = -384.06575638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5515054E+00 (-0.1861803E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1738826 magnetization
Broyden mixing:
rms(total) = 0.13244E+00 rms(broyden)= 0.13227E+00
rms(prec ) = 0.15088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.3070 1.0260 1.0260 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20871.61463459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56610051
PAW double counting = 18894.46385900 -18750.20945127
entropy T*S EENTRO = 0.03692433
eigenvalues EBANDS = -2246.78741122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50012401 eV
energy without entropy = -383.53704835 energy(sigma->0) = -383.51243212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7132274E-01 (-0.2117368E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1599666 magnetization
Broyden mixing:
rms(total) = 0.93482E-01 rms(broyden)= 0.93385E-01
rms(prec ) = 0.11015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.3055 1.1685 0.9599 0.8395 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20892.10409823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20609298
PAW double counting = 19042.34225181 -18898.07667176
entropy T*S EENTRO = 0.03871810
eigenvalues EBANDS = -2226.87958339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42880128 eV
energy without entropy = -383.46751938 energy(sigma->0) = -383.44170731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2771637E-01 (-0.1033901E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1575806 magnetization
Broyden mixing:
rms(total) = 0.75480E-01 rms(broyden)= 0.75366E-01
rms(prec ) = 0.91456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.2189 1.4872 1.0793 1.0793 0.8465 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20902.65563360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40700739
PAW double counting = 19051.25983023 -18906.95806714
entropy T*S EENTRO = 0.04344715
eigenvalues EBANDS = -2216.54215816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40108491 eV
energy without entropy = -383.44453206 energy(sigma->0) = -383.41556729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3023797E-01 (-0.3897260E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1583094 magnetization
Broyden mixing:
rms(total) = 0.45493E-01 rms(broyden)= 0.45368E-01
rms(prec ) = 0.61225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.0937 2.0937 1.1325 1.1325 0.8205 0.8205 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20917.82837183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63809115
PAW double counting = 19027.36060868 -18883.00237903
entropy T*S EENTRO = 0.05167135
eigenvalues EBANDS = -2201.63495649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37084694 eV
energy without entropy = -383.42251829 energy(sigma->0) = -383.38807073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1030619E-01 (-0.5432866E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1549371 magnetization
Broyden mixing:
rms(total) = 0.80259E-01 rms(broyden)= 0.80063E-01
rms(prec ) = 0.91315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.2907 2.2907 1.0677 1.0677 0.9461 0.9461 0.4349 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20933.54989715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91194015
PAW double counting = 19019.73814773 -18875.34671161
entropy T*S EENTRO = 0.04930311
eigenvalues EBANDS = -2186.20781222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36054075 eV
energy without entropy = -383.40984386 energy(sigma->0) = -383.37697512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5081493E-02 (-0.8235061E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1541964 magnetization
Broyden mixing:
rms(total) = 0.50395E-01 rms(broyden)= 0.50095E-01
rms(prec ) = 0.60382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.3537 2.3537 1.0272 1.0272 1.0603 1.0603 0.4649 0.4649 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20942.12109360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04414831
PAW double counting = 19009.87784480 -18865.47178472
entropy T*S EENTRO = 0.05293239
eigenvalues EBANDS = -2177.78199567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35545926 eV
energy without entropy = -383.40839165 energy(sigma->0) = -383.37310339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1066836E-02 (-0.1955271E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1510932 magnetization
Broyden mixing:
rms(total) = 0.37073E-01 rms(broyden)= 0.36985E-01
rms(prec ) = 0.45571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.6063 2.6063 1.0714 1.0714 1.0736 1.0736 0.7814 0.4789 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20948.11934292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13549486
PAW double counting = 19005.70224980 -18861.28921201
entropy T*S EENTRO = 0.05111534
eigenvalues EBANDS = -2171.87918672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35439242 eV
energy without entropy = -383.40550776 energy(sigma->0) = -383.37143087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5263460E-03 (-0.8695465E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1508809 magnetization
Broyden mixing:
rms(total) = 0.23979E-01 rms(broyden)= 0.23914E-01
rms(prec ) = 0.30286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
3.3480 2.4774 1.1662 1.1662 1.1137 0.9363 0.9363 0.6252 0.6252 0.3074
0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20958.79900785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26021826
PAW double counting = 18985.56368629 -18841.13051101
entropy T*S EENTRO = 0.05076258
eigenvalues EBANDS = -2161.34455626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35491877 eV
energy without entropy = -383.40568135 energy(sigma->0) = -383.37183963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5262287E-02 (-0.9995457E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1501038 magnetization
Broyden mixing:
rms(total) = 0.23255E-01 rms(broyden)= 0.23118E-01
rms(prec ) = 0.27446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
3.5642 2.4881 1.3341 1.3341 0.9532 0.9532 1.0016 1.0016 0.5532 0.5532
0.3100 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20968.12061951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36395681
PAW double counting = 18974.94600675 -18830.50224643
entropy T*S EENTRO = 0.04862302
eigenvalues EBANDS = -2152.14039092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36018106 eV
energy without entropy = -383.40880408 energy(sigma->0) = -383.37638873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1071643E-01 (-0.3167030E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1502832 magnetization
Broyden mixing:
rms(total) = 0.68044E-02 rms(broyden)= 0.67407E-02
rms(prec ) = 0.10388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.7491 2.4857 2.2052 1.2448 1.0846 1.0846 0.8981 0.8981 0.8870 0.5685
0.5685 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20974.92544163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39969582
PAW double counting = 18966.29266738 -18821.84517965
entropy T*S EENTRO = 0.04948012
eigenvalues EBANDS = -2145.38660874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37089748 eV
energy without entropy = -383.42037760 energy(sigma->0) = -383.38739086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1052475E-01 (-0.2288084E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1502359 magnetization
Broyden mixing:
rms(total) = 0.77470E-02 rms(broyden)= 0.77283E-02
rms(prec ) = 0.91399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
5.5343 2.6463 2.3889 1.2758 1.0987 1.0987 0.9266 0.9266 0.9232 0.9232
0.5791 0.5791 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20982.24791150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43809520
PAW double counting = 18959.69913294 -18815.24849826
entropy T*S EENTRO = 0.04988282
eigenvalues EBANDS = -2138.11661266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38142223 eV
energy without entropy = -383.43130506 energy(sigma->0) = -383.39804984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7345555E-02 (-0.1141866E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1499412 magnetization
Broyden mixing:
rms(total) = 0.81616E-02 rms(broyden)= 0.81558E-02
rms(prec ) = 0.90559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
5.7733 2.6758 2.4660 1.2104 1.2104 1.1902 0.9743 0.9743 0.8651 0.8651
0.5897 0.5897 0.5041 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20984.46002532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44112723
PAW double counting = 18961.34353894 -18816.89394885
entropy T*S EENTRO = 0.04976007
eigenvalues EBANDS = -2135.91370908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38876779 eV
energy without entropy = -383.43852785 energy(sigma->0) = -383.40535448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3597948E-02 (-0.1915889E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1496850 magnetization
Broyden mixing:
rms(total) = 0.58173E-02 rms(broyden)= 0.58134E-02
rms(prec ) = 0.65571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
6.2864 3.0352 2.4388 1.5815 1.2911 1.2911 0.9014 0.9014 0.9820 0.9820
0.7910 0.7910 0.5714 0.5714 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20985.08162426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43924790
PAW double counting = 18965.63790352 -18821.18890818
entropy T*S EENTRO = 0.04973407
eigenvalues EBANDS = -2135.29320801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39236574 eV
energy without entropy = -383.44209980 energy(sigma->0) = -383.40894376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5449861E-02 (-0.3671841E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1496671 magnetization
Broyden mixing:
rms(total) = 0.28227E-02 rms(broyden)= 0.28034E-02
rms(prec ) = 0.33633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
7.0119 3.3916 2.3861 2.0221 1.3313 1.0596 1.0596 0.9548 0.9548 0.8579
0.8579 0.8138 0.8138 0.5721 0.5721 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20985.92165374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43007148
PAW double counting = 18970.06761619 -18825.61844307
entropy T*S EENTRO = 0.04940203
eigenvalues EBANDS = -2134.44929771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39781560 eV
energy without entropy = -383.44721762 energy(sigma->0) = -383.41428294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2611456E-02 (-0.1970780E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1497542 magnetization
Broyden mixing:
rms(total) = 0.35928E-02 rms(broyden)= 0.35814E-02
rms(prec ) = 0.39511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
7.2597 3.6652 2.3282 2.3282 1.2398 1.2398 0.9264 0.9264 1.0231 1.0231
0.9581 0.9581 0.7039 0.7039 0.5753 0.5753 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.30045195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42540108
PAW double counting = 18971.63372498 -18827.18411269
entropy T*S EENTRO = 0.04935801
eigenvalues EBANDS = -2134.06883570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40042705 eV
energy without entropy = -383.44978506 energy(sigma->0) = -383.41687972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1495574E-02 (-0.6355649E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1497844 magnetization
Broyden mixing:
rms(total) = 0.14518E-02 rms(broyden)= 0.14437E-02
rms(prec ) = 0.16376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
7.5913 3.8884 2.4635 2.4635 1.2054 1.2054 1.2083 1.2083 0.9851 0.9851
0.9314 0.9314 0.8481 0.7490 0.7490 0.5739 0.5739 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.42716576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42223446
PAW double counting = 18971.86005356 -18827.41026744
entropy T*S EENTRO = 0.04952347
eigenvalues EBANDS = -2133.94079013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40192263 eV
energy without entropy = -383.45144610 energy(sigma->0) = -383.41843045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1026041E-02 (-0.4437576E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1496853 magnetization
Broyden mixing:
rms(total) = 0.12005E-02 rms(broyden)= 0.12001E-02
rms(prec ) = 0.13551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
7.9044 4.5245 2.5861 2.5861 1.5234 1.5234 1.0166 1.0166 1.0658 1.0248
1.0248 0.9111 0.9111 0.8320 0.7421 0.7421 0.5747 0.5747 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.53918299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42164545
PAW double counting = 18971.53420721 -18827.08430547
entropy T*S EENTRO = 0.04950033
eigenvalues EBANDS = -2133.82930242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40294867 eV
energy without entropy = -383.45244900 energy(sigma->0) = -383.41944878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6085561E-03 (-0.2335310E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1496787 magnetization
Broyden mixing:
rms(total) = 0.59380E-03 rms(broyden)= 0.59052E-03
rms(prec ) = 0.69094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
8.1653 4.7380 2.6593 2.6593 1.7860 1.5331 1.1420 1.1420 0.9704 0.9704
1.0275 1.0275 0.9807 0.8584 0.8584 0.7474 0.7474 0.5747 0.5747 0.3097
0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.58905485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42057312
PAW double counting = 18971.34054661 -18826.89068236
entropy T*S EENTRO = 0.04952700
eigenvalues EBANDS = -2133.77895598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40355722 eV
energy without entropy = -383.45308423 energy(sigma->0) = -383.42006622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2551820E-03 (-0.7598896E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1496917 magnetization
Broyden mixing:
rms(total) = 0.49082E-03 rms(broyden)= 0.49051E-03
rms(prec ) = 0.57336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
8.3026 5.2588 2.7219 2.5586 1.9193 1.9193 1.0354 1.0354 1.1421 1.0983
1.0983 1.0560 1.0560 0.9112 0.9112 0.7789 0.7421 0.7421 0.5746 0.5746
0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.62251819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42060120
PAW double counting = 18970.97379437 -18826.52394552
entropy T*S EENTRO = 0.04952656
eigenvalues EBANDS = -2133.74576005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40381241 eV
energy without entropy = -383.45333897 energy(sigma->0) = -383.42032126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1465319E-03 (-0.5625103E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1496766 magnetization
Broyden mixing:
rms(total) = 0.32426E-03 rms(broyden)= 0.32168E-03
rms(prec ) = 0.37368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.4346 5.5765 3.0743 2.6043 2.0917 1.4694 1.3824 1.3824 1.2590 1.2590
1.0390 1.0390 0.9090 0.9090 0.9274 0.9274 0.8049 0.7569 0.7569 0.5746
0.5746 0.3097 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.63714068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42052861
PAW double counting = 18971.05742874 -18826.60768988
entropy T*S EENTRO = 0.04948087
eigenvalues EBANDS = -2133.73105582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40395894 eV
energy without entropy = -383.45343980 energy(sigma->0) = -383.42045256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9988197E-04 (-0.3423901E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1496656 magnetization
Broyden mixing:
rms(total) = 0.23015E-03 rms(broyden)= 0.22997E-03
rms(prec ) = 0.25929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
8.5211 5.7865 3.2955 2.6140 1.9082 1.9082 1.4467 1.4467 1.1961 1.1961
1.0030 1.0030 0.3097 0.3097 0.9039 0.9039 0.9949 0.9371 0.9371 0.5746
0.5746 0.7516 0.7516 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.65903078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42074173
PAW double counting = 18970.77821626 -18826.32847987
entropy T*S EENTRO = 0.04949206
eigenvalues EBANDS = -2133.70948745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40405882 eV
energy without entropy = -383.45355088 energy(sigma->0) = -383.42055617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3124900E-04 (-0.1790288E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1496579 magnetization
Broyden mixing:
rms(total) = 0.23143E-03 rms(broyden)= 0.23103E-03
rms(prec ) = 0.24927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
8.5964 5.9543 3.5269 2.5076 2.3297 1.6558 1.3295 1.3295 1.3444 1.1111
1.1111 0.3097 0.3097 1.0010 1.0010 0.9300 0.9300 0.9716 0.9716 0.5746
0.5746 0.9197 0.7562 0.7562 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.66487640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42071264
PAW double counting = 18970.68628739 -18826.23654114
entropy T*S EENTRO = 0.04950705
eigenvalues EBANDS = -2133.70366884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40409007 eV
energy without entropy = -383.45359712 energy(sigma->0) = -383.42059242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1455883E-04 (-0.6730769E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1496613 magnetization
Broyden mixing:
rms(total) = 0.19672E-03 rms(broyden)= 0.19669E-03
rms(prec ) = 0.21321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
8.6327 6.1867 3.7293 2.6661 2.4906 1.6331 1.6331 1.4713 1.4713 1.2384
1.2384 1.0080 1.0080 0.3097 0.3097 1.0555 1.0555 0.9078 0.9078 0.5746
0.5746 0.9131 0.9131 0.7511 0.7511 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.66888333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42069021
PAW double counting = 18970.63906686 -18826.18931045
entropy T*S EENTRO = 0.04950660
eigenvalues EBANDS = -2133.69966373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40410463 eV
energy without entropy = -383.45361122 energy(sigma->0) = -383.42060683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2217889E-04 (-0.1354111E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1496935 magnetization
Broyden mixing:
rms(total) = 0.14314E-03 rms(broyden)= 0.14274E-03
rms(prec ) = 0.15046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
8.7710 6.4235 4.1156 2.6359 2.6359 1.8921 1.8921 1.2380 1.2380 1.0213
1.0213 1.1727 1.1727 1.1620 1.1620 0.3097 0.3097 0.9039 0.9039 0.5746
0.5746 0.9712 0.7559 0.7559 0.8175 0.8175 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.67213976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42052076
PAW double counting = 18970.63932024 -18826.18954887
entropy T*S EENTRO = 0.04949881
eigenvalues EBANDS = -2133.69626721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40412681 eV
energy without entropy = -383.45362562 energy(sigma->0) = -383.42062641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6147588E-05 (-0.3910237E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1496935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14629.80278363
-Hartree energ DENC = -20986.67759821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42065404
PAW double counting = 18970.70450893 -18826.25475973
entropy T*S EENTRO = 0.04949800
eigenvalues EBANDS = -2133.69092520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40413295 eV
energy without entropy = -383.45363096 energy(sigma->0) = -383.42063229
--------------------------------------------------------------------------------------------------------
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 -57.5763 2 -57.4130 3 -57.9591 4 -57.6513 5 -57.5573
6 -58.0331 7 -93.0570 8 -93.5116 9 -93.0408 10 -92.7651
11 -92.7603 12 -93.1819 13 -93.5894 14 -93.1314 15 -92.8244
16 -92.7954 17 -79.3591 18 -79.7019 19 -80.4274 20 -80.2380
21 -79.5311 22 -79.8153 23 -80.5061 24 -80.3130 25 -71.9730
26 -72.2045 27 -72.2389 28 -71.9369 29 -72.1585 30 -72.3065
31 -41.6961 32 -41.6025 33 -43.4080 34 -41.2106 35 -41.1653
36 -41.2726 37 -41.7560 38 -41.7911 39 -41.7256 40 -44.7504
41 -44.6840 42 -39.7422 43 -39.7311 44 -39.6918 45 -39.7789
46 -39.7004 47 -39.7825 48 -42.9127 49 -42.9274 50 -42.9038
51 -42.9860 52 -41.7780 53 -41.6969 54 -43.5409 55 -41.4621
56 -41.4202 57 -41.5213 58 -41.8282 59 -41.8558 60 -41.8022
61 -44.8244 62 -44.7611 63 -39.9261 64 -39.8083 65 -39.8446
66 -39.8073 67 -39.7588 68 -39.8097 69 -42.9001 70 -42.9103
71 -43.0273 72 -43.0383
E-fermi : -5.1788 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0711 2.00000
2 -25.0043 2.00000
3 -24.5306 2.00000
4 -24.4452 2.00000
5 -24.1646 2.00000
6 -24.0542 2.00000
7 -23.6546 2.00000
8 -23.5215 2.00000
9 -20.5499 2.00000
10 -20.5132 2.00000
11 -20.3364 2.00000
12 -20.3063 2.00000
13 -19.5620 2.00000
14 -19.5563 2.00000
15 -17.3181 2.00000
16 -17.2208 2.00000
17 -16.8540 2.00000
18 -16.6923 2.00000
19 -16.4502 2.00000
20 -16.2682 2.00000
21 -13.7240 2.00000
22 -13.5924 2.00000
23 -13.3802 2.00000
24 -13.2277 2.00000
25 -12.8222 2.00000
26 -12.7616 2.00000
27 -12.5748 2.00000
28 -12.5101 2.00000
29 -12.2728 2.00000
30 -12.1367 2.00000
31 -11.7034 2.00000
32 -11.6223 2.00000
33 -11.4337 2.00000
34 -11.3355 2.00000
35 -11.2991 2.00000
36 -11.2760 2.00000
37 -10.5667 2.00000
38 -10.5206 2.00000
39 -10.2582 2.00000
40 -10.1712 2.00000
41 -10.0357 2.00000
42 -9.9163 2.00000
43 -9.8676 2.00000
44 -9.7775 2.00000
45 -9.6688 2.00000
46 -9.6567 2.00000
47 -9.5592 2.00000
48 -9.5416 2.00000
49 -9.4468 2.00000
50 -9.3958 2.00000
51 -9.3092 2.00000
52 -9.2179 2.00000
53 -9.1583 2.00000
54 -9.0962 2.00000
55 -9.0729 2.00000
56 -8.9336 2.00000
57 -8.8211 2.00000
58 -8.7073 2.00000
59 -8.6368 2.00000
60 -8.6332 2.00000
61 -8.4806 2.00000
62 -8.4464 2.00000
63 -8.2211 2.00000
64 -8.1732 2.00000
65 -8.1193 2.00000
66 -8.0649 2.00000
67 -7.9291 2.00000
68 -7.9195 2.00000
69 -7.8658 2.00000
70 -7.7830 2.00000
71 -7.5503 2.00000
72 -7.4590 2.00000
73 -7.4453 2.00000
74 -7.3444 2.00000
75 -7.2010 2.00000
76 -7.1189 2.00000
77 -7.0568 2.00000
78 -7.0279 2.00000
79 -6.8826 2.00000
80 -6.8451 2.00000
81 -6.7859 2.00000
82 -6.7217 2.00000
83 -6.7174 2.00000
84 -6.5554 2.00000
85 -6.1123 2.00000
86 -6.0536 2.00000
87 -5.9418 2.00000
88 -5.8864 2.00001
89 -5.3877 2.05826
90 -5.3681 2.03731
91 -5.3482 2.00212
92 -5.3140 1.90230
93 -0.8349 -0.00000
94 -0.7576 -0.00000
95 -0.3781 -0.00000
96 -0.3003 -0.00000
97 -0.1923 -0.00000
98 -0.1080 -0.00000
99 -0.0428 -0.00000
100 -0.0013 -0.00000
101 0.1545 0.00000
102 0.2563 0.00000
103 0.2865 0.00000
104 0.3478 0.00000
105 0.3896 0.00000
106 0.4095 0.00000
107 0.5236 0.00000
108 0.5432 0.00000
109 0.5700 0.00000
110 0.6213 0.00000
111 0.6593 0.00000
112 0.6745 0.00000
113 0.6812 0.00000
114 0.7095 0.00000
115 0.7538 0.00000
116 0.7859 0.00000
117 0.8094 0.00000
118 0.8232 0.00000
119 0.8452 0.00000
120 0.8610 0.00000
121 0.9127 0.00000
122 0.9220 0.00000
123 0.9441 0.00000
124 1.0571 0.00000
125 1.0743 0.00000
126 1.0854 0.00000
127 1.0964 0.00000
128 1.1215 0.00000
129 1.1679 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.071 1.328 -0.075 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4971.10977 4138.74466 5519.93554 665.45320 -458.63044 1327.50372
Hartree 6938.26836 6274.06100 7774.35326 566.13261 -386.98306 1280.62920
E(xc) -723.98601 -724.32407 -724.11126 0.28091 -0.29997 -0.00589
Local -13900.12320-12402.08217-15262.29284 -1223.92136 823.94446 -2610.48982
n-local -65.19330 -62.91819 -64.73001 -0.33997 -0.28446 -2.15116
augment 10.91753 10.19732 10.07277 -0.34351 1.45342 0.00223
Kinetic 2746.83122 2743.02348 2723.49486 -6.90497 21.03509 4.56127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4128706 -10.5352258 -10.5149549 0.3569066 0.2350379 0.0495446
in kB -1.6756764 -1.8754778 -1.8718691 0.0635364 0.0418414 0.0088199
external PRESSURE = -1.8076745 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.225E-04 -.484E-04 0.254E-04
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.307E+00 -.305E+01 -.255E+00 0.545E-04 0.844E-05 0.505E-05
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.252E+00 0.718E-04 0.303E-04 0.257E-04
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0.650E+02 -.650E+02 -.993E+02 -.622E+02 0.645E+02 0.981E+02 -.290E+01 0.663E+00 0.117E+01 0.606E-04 0.186E-04 0.142E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.222E+01 0.165E+01 0.125E+01 -.276E-05 -.141E-03 0.940E-04
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0.117E+03 0.232E+02 -.217E+02 -.118E+03 -.261E+02 0.233E+02 0.159E+00 0.283E+01 -.162E+01 0.925E-04 -.739E-04 0.568E-04
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0.507E+02 0.102E+03 0.884E+02 -.525E+02 -.103E+03 -.902E+02 0.176E+01 0.767E+00 0.186E+01 -.326E-03 0.278E-03 0.146E-03
0.719E+02 0.113E+03 -.104E+03 -.733E+02 -.113E+03 0.106E+03 0.163E+01 0.245E+00 -.124E+01 0.401E-03 0.141E-03 0.805E-03
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0.783E+02 -.558E+02 -.103E+03 -.851E+02 0.530E+02 0.121E+03 0.687E+01 0.284E+01 -.176E+02 0.203E-03 -.112E-03 0.178E-04
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.869E+01 -.169E+01 0.515E-04 -.149E-03 0.260E-04
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-.428E+00 0.507E+02 -.758E+01 0.157E+00 -.522E+02 0.822E+01 0.142E+00 0.155E+01 -.601E+00 -.241E-03 -.719E-04 0.277E-03
0.995E+02 0.415E+02 -.204E+03 -.984E+02 -.568E+02 0.207E+03 -.109E+01 0.153E+02 -.317E+01 0.207E-04 -.959E-04 -.139E-05
0.239E+02 -.121E+03 0.751E+02 -.382E+02 0.121E+03 -.804E+02 0.142E+02 -.355E+00 0.516E+01 -.808E-04 -.113E-03 0.802E-04
-.441E+02 0.132E+03 0.612E+00 0.432E+02 -.133E+03 -.500E+00 0.905E+00 0.703E+00 -.386E+00 -.992E-05 0.269E-03 0.590E-03
-.700E+02 0.802E+02 -.212E+03 0.565E+02 -.856E+02 0.217E+03 0.133E+02 0.532E+01 -.572E+01 -.198E-03 -.417E-04 0.342E-03
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0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.503E-05 0.629E-05 0.761E-05
0.936E+01 -.738E+02 -.428E+02 -.822E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.436E-05 -.305E-04 0.123E-04
0.456E+02 -.464E+02 0.776E+02 -.518E+02 0.498E+02 -.815E+02 0.614E+01 -.336E+01 0.395E+01 0.530E-04 -.388E-04 0.190E-04
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 0.185E-04 0.395E-05 -.763E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 -.224E-05 -.105E-05 0.104E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.276E-04 0.147E-05 0.687E-05
0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.122E-04 0.699E-05 -.229E-04
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.422E-05 0.609E-06 0.431E-04
0.313E+01 0.677E+02 0.277E+02 0.125E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.335E-04 -.132E-04 -.951E-05
0.644E+02 -.601E+02 0.933E+02 -.690E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.190E-06 -.115E-04 -.231E-04
0.113E+03 0.172E+00 -.450E+02 -.121E+03 -.204E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.442E-04 -.307E-04 0.506E-04
-.113E+02 -.345E+02 0.490E+02 0.124E+02 0.354E+02 -.519E+02 -.102E+01 -.870E+00 0.287E+01 -.772E-05 -.214E-04 0.162E-04
0.901E+01 -.629E+02 -.272E+02 -.908E+01 0.654E+02 0.292E+02 0.621E-01 -.246E+01 -.190E+01 0.395E-05 -.392E-04 0.237E-04
-.108E+02 0.411E+02 -.872E+01 0.123E+02 -.431E+02 0.103E+02 -.149E+01 0.209E+01 -.159E+01 -.512E-04 -.244E-04 0.225E-04
-.554E+01 0.231E+02 0.576E+02 0.567E+01 -.239E+02 -.608E+02 -.163E+00 0.724E+00 0.304E+01 -.405E-04 -.204E-04 -.141E-04
0.267E+02 0.601E+02 -.172E+01 -.286E+02 -.621E+02 0.480E+00 0.194E+01 0.205E+01 0.125E+01 0.213E-04 0.390E-04 0.267E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.334E+02 -.246E+01 0.146E+01 -.123E+01 -.526E-04 0.413E-04 -.595E-05
0.867E+02 -.192E+02 -.264E+02 -.935E+02 0.215E+02 0.252E+02 0.676E+01 -.225E+01 0.112E+01 0.119E-03 -.413E-04 0.255E-04
-.180E+02 -.432E+02 -.791E+02 0.214E+02 0.475E+02 0.838E+02 -.338E+01 -.421E+01 -.474E+01 -.531E-04 -.692E-04 -.822E-04
-.397E+02 -.384E+02 0.696E+02 0.447E+02 0.405E+02 -.744E+02 -.501E+01 -.216E+01 0.472E+01 0.612E-04 0.346E-04 -.775E-04
0.420E+01 -.548E+02 -.591E+02 -.316E+01 0.580E+02 0.655E+02 -.121E+01 -.324E+01 -.636E+01 -.856E-05 0.366E-04 0.103E-03
-.214E+02 -.108E+02 -.860E+02 0.208E+02 0.109E+02 0.912E+02 0.555E+00 -.101E+00 -.522E+01 -.139E-04 -.493E-05 0.253E-04
-.946E+02 0.159E+02 -.781E+01 0.996E+02 -.177E+02 0.697E+01 -.491E+01 0.182E+01 0.842E+00 -.104E-04 -.810E-05 -.414E-06
-.375E+02 -.628E+02 0.750E+02 0.405E+02 0.696E+02 -.778E+02 -.300E+01 -.682E+01 0.287E+01 -.440E-04 -.123E-03 0.171E-04
0.131E+02 -.486E+01 -.832E+02 -.131E+02 0.384E+01 0.887E+02 0.120E+00 0.105E+01 -.536E+01 0.302E-05 -.264E-06 0.211E-04
0.358E+02 0.249E+02 0.242E+01 -.390E+02 -.289E+02 -.481E+01 0.320E+01 0.380E+01 0.240E+01 0.442E-04 0.265E-04 0.619E-04
0.387E+02 -.675E+02 -.109E+02 -.408E+02 0.722E+02 0.101E+02 0.217E+01 -.475E+01 0.846E+00 0.218E-04 -.211E-04 0.386E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.423E-05 -.105E-06 0.450E-05
0.377E+01 -.358E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.226E+00 -.556E+00 -.532E+01 -.206E-05 -.215E-04 0.813E-04
0.615E+02 -.157E+02 -.401E+00 -.663E+02 0.133E+02 -.701E+00 0.474E+01 0.232E+01 0.110E+01 -.342E-04 -.432E-04 0.127E-04
-.362E+02 -.892E+02 0.868E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 0.129E-05 -.216E-04 -.339E-04
-.377E+02 -.905E+02 -.711E+02 0.381E+02 0.966E+02 0.768E+02 -.340E+00 -.606E+01 -.570E+01 -.179E-04 0.389E-04 0.914E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.735E+00 0.155E+00 0.298E+01 0.417E-04 0.353E-04 0.118E-05
-.721E+02 0.257E+02 -.192E+02 0.745E+02 -.265E+02 0.209E+02 -.242E+01 0.834E+00 -.170E+01 -.170E-06 -.732E-05 0.566E-04
0.366E+02 0.451E+02 0.309E+00 -.392E+02 -.464E+02 0.681E+00 0.264E+01 0.133E+01 -.980E+00 -.772E-04 0.431E-05 0.434E-04
0.600E+01 0.216E+01 0.531E+02 -.653E+01 -.405E+00 -.555E+02 0.543E+00 -.178E+01 0.247E+01 -.332E-04 0.577E-04 -.221E-04
0.351E+02 -.186E+01 -.295E+02 -.375E+02 0.393E+01 0.297E+02 0.232E+01 -.204E+01 -.228E+00 0.599E-04 -.153E-04 0.879E-04
0.175E+02 0.580E+02 -.256E+02 -.186E+02 -.609E+02 0.260E+02 0.108E+01 0.287E+01 -.423E+00 0.412E-04 0.608E-04 0.674E-04
-.290E+02 -.577E+02 -.556E+02 0.304E+02 0.646E+02 0.573E+02 -.130E+01 -.687E+01 -.167E+01 -.895E-04 -.399E-03 -.651E-04
-.764E+02 0.576E+02 -.451E+02 0.821E+02 -.618E+02 0.466E+02 -.567E+01 0.417E+01 -.149E+01 -.336E-03 0.245E-03 -.684E-04
-.709E+02 0.120E+02 0.649E+02 0.761E+02 -.104E+02 -.697E+02 -.516E+01 -.153E+01 0.477E+01 0.193E-03 0.839E-04 -.140E-03
-.357E+02 0.836E+02 -.329E+02 0.376E+02 -.889E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 0.712E-04 -.154E-03 0.182E-03
-----------------------------------------------------------------------------------------------
0.384E+02 -.590E+02 -.326E+02 0.227E-12 0.995E-13 -.249E-12 -.384E+02 0.590E+02 0.326E+02 -.198E-03 -.139E-02 0.374E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38656 10.54604 4.83715 0.019121 -0.007917 -0.009720
7.94577 7.94272 4.10440 0.009125 -0.011670 0.009569
4.03997 9.12082 3.35636 0.005109 -0.003482 -0.001294
19.42046 12.77110 7.35150 0.069587 0.061855 0.026668
16.54478 11.62261 7.39094 -0.022331 0.108957 -0.032279
17.92123 15.51336 7.35104 -0.008618 -0.006735 0.001907
8.00460 9.80618 4.21094 -0.000614 -0.004774 -0.017426
4.98658 10.71500 3.62192 -0.007998 -0.018985 0.015208
10.74928 10.78965 5.35165 -0.039640 0.004072 -0.017839
13.40985 9.49529 5.35285 0.120001 -0.055022 0.043243
11.17846 8.44917 7.21950 0.018099 -0.059241 -0.032152
18.24068 11.49663 6.63991 0.102668 0.003732 -0.075668
19.34907 14.50462 6.68047 -0.029734 -0.020903 -0.039075
19.14134 8.44130 6.57888 0.105549 0.048480 0.076748
17.19997 6.40874 5.52408 -0.056062 0.182209 0.051716
17.03633 7.33121 8.43769 0.225476 0.046167 0.416377
8.38244 10.46683 2.74332 0.011424 -0.012185 -0.003950
9.20415 10.21185 5.27406 0.010265 0.006944 0.013478
5.72023 11.23253 2.20860 0.005560 0.010173 -0.021863
3.92618 11.93618 4.02652 -0.010455 0.011585 0.008844
18.15973 11.66055 4.99102 -0.012877 0.046126 0.088164
18.82541 9.99967 6.99857 0.015418 -0.012889 -0.012756
19.21799 14.28828 5.02229 0.008042 0.013896 0.021431
20.77664 15.33130 6.91488 0.024756 -0.007430 -0.021977
11.79010 9.53162 5.97603 -0.128417 -0.029061 0.041867
10.30543 9.20349 8.49857 0.001316 0.008259 0.024331
14.04875 11.09542 5.42883 -0.034140 0.125714 -0.055984
17.78549 7.40033 6.85780 -0.049148 -0.124413 -0.273804
18.10281 7.70732 9.75358 -0.228038 -0.045943 -0.213396
18.24554 5.16013 4.96343 0.067600 -0.095627 -0.011487
6.03901 9.97322 5.71382 -0.006251 -0.000717 0.006914
6.62281 11.56222 5.19948 -0.000179 0.009207 0.000065
7.61776 10.86996 2.28155 -0.007497 0.003152 -0.006617
7.79151 7.48229 5.09161 -0.005528 -0.005362 0.008537
8.89746 7.56110 3.70368 -0.004751 0.003947 -0.000766
7.14275 7.60015 3.43453 -0.008363 0.001564 -0.007720
3.24463 9.24518 2.60538 0.001044 0.000650 0.001097
3.57385 8.76611 4.28929 0.000863 0.003388 -0.004005
4.71229 8.32485 3.00192 -0.005317 -0.004306 0.000194
5.16580 11.69417 1.55989 -0.004347 0.000935 0.002084
3.07443 11.69049 4.41768 -0.000528 -0.009503 0.003760
11.23991 11.18933 4.00420 0.002748 0.002342 -0.011954
10.71485 11.96586 6.26598 0.000761 0.017021 0.020968
14.14525 8.45675 6.14998 -0.027647 0.047896 -0.042078
13.48832 9.15141 3.90990 -0.030707 -0.086385 -0.132212
10.23571 7.46465 6.61306 0.006345 0.009606 0.005532
12.36408 7.76243 7.80595 -0.008507 0.010149 -0.004721
9.35791 9.53346 8.33428 -0.033996 0.006809 -0.008320
10.78541 9.81155 9.15780 0.005835 0.011459 0.014623
14.76474 11.39184 4.76900 -0.004364 -0.057348 -0.129743
14.22715 11.53911 6.32562 -0.174863 0.015706 0.029984
19.29526 12.80141 8.44800 0.005681 -0.001878 -0.012243
20.44170 12.39649 7.16587 0.050233 0.010321 -0.004271
18.53476 12.50672 4.66229 -0.033020 -0.051408 0.025677
16.53269 11.42122 8.46634 0.079525 0.030834 0.200360
15.90516 10.87303 6.91307 0.015400 -0.118283 0.002758
16.09517 12.61379 7.21119 0.048492 -0.036152 0.047038
17.89784 16.52157 6.90962 0.003387 0.004968 0.000830
17.98229 15.62346 8.44531 0.001736 0.005203 -0.003203
16.95873 15.03030 7.12301 0.011310 0.004187 0.002306
19.45999 15.03635 4.45332 -0.001190 -0.008483 0.000729
20.78725 16.03158 7.58381 0.003706 0.027440 0.021870
19.48997 8.34128 5.12874 -0.012766 -0.004017 -0.007172
20.31953 8.03514 7.40274 -0.025846 0.012897 -0.027953
15.94415 5.77455 6.01705 0.005631 -0.002738 0.010951
16.95170 7.27116 4.33077 0.013507 -0.024535 0.044856
15.92810 8.31939 8.54533 -0.058519 0.031019 -0.000761
16.52810 5.94240 8.62607 -0.017259 -0.012525 -0.016734
18.29692 8.67978 9.97843 0.008424 -0.005119 -0.000365
18.91164 7.12440 9.95153 0.025931 -0.006728 -0.001893
18.98506 5.38123 4.30111 0.000346 0.006633 -0.013609
18.53288 4.40474 5.58214 -0.010504 -0.003736 -0.013675
-----------------------------------------------------------------------------------
total drift: -0.025605 -0.008919 0.024307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4041329534 eV
energy without entropy= -383.4536309575 energy(sigma->0) = -383.42063229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.674 1.514 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.906
10 0.679 0.990 0.242 1.911
11 0.679 0.982 0.235 1.896
12 0.666 0.964 0.337 1.967
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.235 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.198 0.006 3.177
26 0.964 2.236 0.014 3.214
27 0.967 2.236 0.014 3.217
28 0.975 2.198 0.006 3.179
29 0.961 2.235 0.014 3.210
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
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 0.152 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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 715.899
User time (sec): 638.701
System time (sec): 77.198
Elapsed time (sec): 718.723
Maximum memory used (kb): 1306868.
Average memory used (kb): N/A
Minor page faults: 373518
Major page faults: 0
Voluntary context switches: 13369