iterations/neb0_image04_iter45_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:36:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.502- 56 1.10 55 1.10 57 1.10 12 1.85
6 0.600 0.775 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.444 0.474 0.350- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.87
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.66
21 0.606 0.583 0.338- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.03 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.424 0.405- 10 1.50
45 0.447 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.516- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.313- 27 1.03
51 0.467 0.578 0.412- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.620 0.624 0.315- 21 0.98
55 0.555 0.573 0.574- 5 1.10
56 0.537 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.375- 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)
0.210747230 0.527800360 0.318459570
0.262556230 0.397246990 0.270410190
0.132436030 0.456488740 0.220247250
0.650799030 0.638873850 0.493665330
0.556091980 0.581195190 0.501737890
0.599608670 0.775493090 0.493310820
0.264445850 0.490370580 0.276874690
0.164117940 0.536092260 0.237688530
0.355835810 0.540322270 0.353373350
0.443582360 0.474423640 0.350370930
0.370310470 0.422614750 0.477896710
0.611590680 0.575070310 0.447953400
0.647407890 0.725178460 0.448487180
0.640607950 0.421691320 0.442854010
0.575480810 0.320512540 0.371771470
0.570303400 0.366007070 0.566996460
0.276695460 0.521846290 0.177971760
0.304372850 0.511431600 0.347498600
0.188400530 0.562226760 0.143441970
0.128776430 0.596678010 0.265904210
0.606108560 0.583333160 0.338330680
0.630972560 0.499897190 0.470600190
0.643799650 0.713737020 0.338027270
0.694689640 0.767168790 0.464268430
0.390155520 0.476893680 0.394802730
0.341000820 0.460289480 0.563198540
0.462312970 0.556312370 0.351490110
0.594986190 0.369903220 0.460688360
0.605571390 0.384880810 0.653988600
0.610285820 0.257737960 0.334040740
0.199115230 0.499202020 0.376893350
0.218815830 0.578614700 0.342397220
0.251650040 0.543888220 0.147869560
0.257285810 0.373894790 0.335899860
0.294213600 0.377976070 0.243746940
0.235788950 0.380491180 0.225527110
0.105963820 0.463028790 0.170145080
0.116782580 0.439045140 0.282532050
0.154651290 0.416415590 0.196698520
0.169716960 0.585400150 0.100471560
0.100247530 0.584135650 0.291414160
0.372382010 0.560163500 0.263956310
0.354876360 0.598849770 0.414538030
0.469176560 0.424486950 0.404976300
0.446572040 0.455213190 0.254917220
0.338974670 0.373440860 0.437204830
0.410023650 0.388423850 0.516400420
0.309483360 0.476871890 0.551784370
0.356897710 0.491146670 0.606857020
0.489320810 0.568119570 0.312531150
0.466786020 0.578152220 0.412018720
0.645916580 0.639786450 0.566537130
0.684928030 0.620757720 0.481372580
0.619581130 0.624342570 0.314633930
0.555277960 0.572731170 0.574161030
0.537001480 0.540743550 0.470040690
0.539840810 0.629254660 0.486637300
0.598819160 0.825981920 0.463923090
0.601685350 0.781068460 0.566331650
0.567406150 0.751567070 0.478488410
0.651024060 0.751420700 0.299969060
0.695145620 0.801616230 0.509367980
0.651949190 0.416900650 0.345950230
0.679825250 0.401322080 0.497739400
0.533722030 0.288670920 0.404462940
0.567204610 0.363302800 0.292117800
0.532909170 0.415025560 0.574068250
0.553468240 0.296224960 0.578521040
0.612087570 0.433706210 0.668453190
0.632726540 0.356058290 0.667363800
0.634803740 0.268635100 0.289653940
0.619579560 0.219507260 0.374884950
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)
0.21074723 0.52780036 0.31845957
0.26255623 0.39724699 0.27041019
0.13243603 0.45648874 0.22024725
0.65079903 0.63887385 0.49366533
0.55609198 0.58119519 0.50173789
0.59960867 0.77549309 0.49331082
0.26444585 0.49037058 0.27687469
0.16411794 0.53609226 0.23768853
0.35583581 0.54032227 0.35337335
0.44358236 0.47442364 0.35037093
0.37031047 0.42261475 0.47789671
0.61159068 0.57507031 0.44795340
0.64740789 0.72517846 0.44848718
0.64060795 0.42169132 0.44285401
0.57548081 0.32051254 0.37177147
0.57030340 0.36600707 0.56699646
0.27669546 0.52184629 0.17797176
0.30437285 0.51143160 0.34749860
0.18840053 0.56222676 0.14344197
0.12877643 0.59667801 0.26590421
0.60610856 0.58333316 0.33833068
0.63097256 0.49989719 0.47060019
0.64379965 0.71373702 0.33802727
0.69468964 0.76716879 0.46426843
0.39015552 0.47689368 0.39480273
0.34100082 0.46028948 0.56319854
0.46231297 0.55631237 0.35149011
0.59498619 0.36990322 0.46068836
0.60557139 0.38488081 0.65398860
0.61028582 0.25773796 0.33404074
0.19911523 0.49920202 0.37689335
0.21881583 0.57861470 0.34239722
0.25165004 0.54388822 0.14786956
0.25728581 0.37389479 0.33589986
0.29421360 0.37797607 0.24374694
0.23578895 0.38049118 0.22552711
0.10596382 0.46302879 0.17014508
0.11678258 0.43904514 0.28253205
0.15465129 0.41641559 0.19669852
0.16971696 0.58540015 0.10047156
0.10024753 0.58413565 0.29141416
0.37238201 0.56016350 0.26395631
0.35487636 0.59884977 0.41453803
0.46917656 0.42448695 0.40497630
0.44657204 0.45521319 0.25491722
0.33897467 0.37344086 0.43720483
0.41002365 0.38842385 0.51640042
0.30948336 0.47687189 0.55178437
0.35689771 0.49114667 0.60685702
0.48932081 0.56811957 0.31253115
0.46678602 0.57815222 0.41201872
0.64591658 0.63978645 0.56653713
0.68492803 0.62075772 0.48137258
0.61958113 0.62434257 0.31463393
0.55527796 0.57273117 0.57416103
0.53700148 0.54074355 0.47004069
0.53984081 0.62925466 0.48663730
0.59881916 0.82598192 0.46392309
0.60168535 0.78106846 0.56633165
0.56740615 0.75156707 0.47848841
0.65102406 0.75142070 0.29996906
0.69514562 0.80161623 0.50936798
0.65194919 0.41690065 0.34595023
0.67982525 0.40132208 0.49773940
0.53372203 0.28867092 0.40446294
0.56720461 0.36330280 0.29211780
0.53290917 0.41502556 0.57406825
0.55346824 0.29622496 0.57852104
0.61208757 0.43370621 0.66845319
0.63272654 0.35605829 0.66736380
0.63480374 0.26863510 0.28965394
0.61957956 0.21950726 0.37488495
position of ions in cartesian coordinates (Angst):
6.32241690 10.55600720 4.77689355
7.87668690 7.94493980 4.05615285
3.97308090 9.12977480 3.30370875
19.52397090 12.77747700 7.40497995
16.68275940 11.62390380 7.52606835
17.98826010 15.50986180 7.39966230
7.93337550 9.80741160 4.15312035
4.92353820 10.72184520 3.56532795
10.67507430 10.80644540 5.30060025
13.30747080 9.48847280 5.25556395
11.10931410 8.45229500 7.16845065
18.34772040 11.50140620 6.71930100
19.42223670 14.50356920 6.72730770
19.21823850 8.43382640 6.64281015
17.26442430 6.41025080 5.57657205
17.10910200 7.32014140 8.50494690
8.30086380 10.43692580 2.66957640
9.13118550 10.22863200 5.21247900
5.65201590 11.24453520 2.15162955
3.86329290 11.93356020 3.98856315
18.18325680 11.66666320 5.07496020
18.92917680 9.99794380 7.05900285
19.31398950 14.27474040 5.07040905
20.84068920 15.34337580 6.96402645
11.70466560 9.53787360 5.92204095
10.23002460 9.20578960 8.44797810
13.86938910 11.12624740 5.27235165
17.84958570 7.39806440 6.91032540
18.16714170 7.69761620 9.80982900
18.30857460 5.15475920 5.01061110
5.97345690 9.98404040 5.65340025
6.56447490 11.57229400 5.13595830
7.54950120 10.87776440 2.21804340
7.71857430 7.47789580 5.03849790
8.82640800 7.55952140 3.65620410
7.07366850 7.60982360 3.38290665
3.17891460 9.26057580 2.55217620
3.50347740 8.78090280 4.23798075
4.63953870 8.32831180 2.95047780
5.09150880 11.70800300 1.50707340
3.00742590 11.68271300 4.37121240
11.17146030 11.20327000 3.95934465
10.64629080 11.97699540 6.21807045
14.07529680 8.48973900 6.07464450
13.39716120 9.10426380 3.82375830
10.16924010 7.46881720 6.55807245
12.30070950 7.76847700 7.74600630
9.28450080 9.53743780 8.27676555
10.70693130 9.82293340 9.10285530
14.67962430 11.36239140 4.68796725
14.00358060 11.56304440 6.18028080
19.37749740 12.79572900 8.49805695
20.54784090 12.41515440 7.22058870
18.58743390 12.48685140 4.71950895
16.65833880 11.45462340 8.61241545
16.11004440 10.81487100 7.05061035
16.19522430 12.58509320 7.29955950
17.96457480 16.51963840 6.95884635
18.05056050 15.62136920 8.49497475
17.02218450 15.03134140 7.17732615
19.53072180 15.02841400 4.49953590
20.85436860 16.03232460 7.64051970
19.55847570 8.33801300 5.18925345
20.39475750 8.02644160 7.46609100
16.01166090 5.77341840 6.06694410
17.01613830 7.26605600 4.38176700
15.98727510 8.30051120 8.61102375
16.60404720 5.92449920 8.67781560
18.36262710 8.67412420 10.02679785
18.98179620 7.12116580 10.01045700
19.04411220 5.37270200 4.34480910
18.58738680 4.39014520 5.62327425
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2399
Maximum index for augmentation-charges 1424 (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) : 0.1448985E+04 (-0.4420927E+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 = 14395.96861215
-Hartree energ DENC = -19913.22802630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94773668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01017320
eigenvalues EBANDS = -1103.56387538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.98457253 eV
energy without entropy = 1448.97439933 energy(sigma->0) = 1448.98118146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220830E+04 (-0.1144647E+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 = 14395.96861215
-Hartree energ DENC = -19913.22802630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94773668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04688261
eigenvalues EBANDS = -2324.43063399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.15452333 eV
energy without entropy = 228.10764072 energy(sigma->0) = 228.13889579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931425E+03 (-0.5898200E+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 = 14395.96861215
-Hartree energ DENC = -19913.22802630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94773668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03569066
eigenvalues EBANDS = -2917.56190901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.98794364 eV
energy without entropy = -365.02363430 energy(sigma->0) = -364.99984053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6842924E+02 (-0.6820028E+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 = 14395.96861215
-Hartree energ DENC = -19913.22802630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94773668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03888012
eigenvalues EBANDS = -2985.99434098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41718615 eV
energy without entropy = -433.45606627 energy(sigma->0) = -433.43014619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1535679E+01 (-0.1532833E+01)
number of electron 184.0000051 magnetization
augmentation part 8.2840198 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -19913.22802630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94773668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926136
eigenvalues EBANDS = -2987.53040097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95286491 eV
energy without entropy = -434.99212626 energy(sigma->0) = -434.96595203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594090E+02 (-0.1487008E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3832248 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20342.17130793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24947344
PAW double counting = 10136.19914089 -9990.71382844
entropy T*S EENTRO = 0.04581814
eigenvalues EBANDS = -2532.83157908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01196525 eV
energy without entropy = -389.05778339 energy(sigma->0) = -389.02723796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464311E+01 (-0.1319115E+01)
number of electron 184.0000043 magnetization
augmentation part 6.0960911 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
1.2903 1.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20484.68272515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43279679
PAW double counting = 15033.84232809 -14889.07326703
entropy T*S EENTRO = 0.02875264
eigenvalues EBANDS = -2394.30585783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54765474 eV
energy without entropy = -385.57640738 energy(sigma->0) = -385.55723895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1482597E+01 (-0.1972733E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1885988 magnetization
Broyden mixing:
rms(total) = 0.42847E+00 rms(broyden)= 0.42840E+00
rms(prec ) = 0.44783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.2494 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20558.76869176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45634370
PAW double counting = 17278.54011152 -17133.98723854
entropy T*S EENTRO = 0.05079123
eigenvalues EBANDS = -2322.56669125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06505735 eV
energy without entropy = -384.11584858 energy(sigma->0) = -384.08198776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5333824E+00 (-0.8615345E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1653311 magnetization
Broyden mixing:
rms(total) = 0.11013E+00 rms(broyden)= 0.10996E+00
rms(prec ) = 0.13041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.3332 1.0647 1.0647 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20640.33027632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50981928
PAW double counting = 18921.75814378 -18777.49603523
entropy T*S EENTRO = 0.03461410
eigenvalues EBANDS = -2244.21825835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53167500 eV
energy without entropy = -383.56628910 energy(sigma->0) = -383.54321303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7479221E-01 (-0.1709147E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1554840 magnetization
Broyden mixing:
rms(total) = 0.98558E-01 rms(broyden)= 0.98449E-01
rms(prec ) = 0.11597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.3130 1.1157 0.9208 0.7768 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20660.91841264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14725652
PAW double counting = 19052.19865554 -18907.92538588
entropy T*S EENTRO = 0.05410743
eigenvalues EBANDS = -2224.22342149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45688279 eV
energy without entropy = -383.51099022 energy(sigma->0) = -383.47491860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2386580E-01 (-0.7519306E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1485309 magnetization
Broyden mixing:
rms(total) = 0.71045E-01 rms(broyden)= 0.70909E-01
rms(prec ) = 0.87069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.1899 1.5988 1.0674 1.0674 0.6956 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20667.52249048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25591750
PAW double counting = 19044.52926317 -18900.22804092
entropy T*S EENTRO = 0.05029550
eigenvalues EBANDS = -2217.72827949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43301698 eV
energy without entropy = -383.48331248 energy(sigma->0) = -383.44978215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2425518E-01 (-0.1973629E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1510624 magnetization
Broyden mixing:
rms(total) = 0.53999E-01 rms(broyden)= 0.53961E-01
rms(prec ) = 0.68930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.2360 2.2360 1.0850 1.0850 0.7192 0.7192 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20684.05087053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50294076
PAW double counting = 19017.65365657 -18873.28357487
entropy T*S EENTRO = 0.04916746
eigenvalues EBANDS = -2201.49039895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40876180 eV
energy without entropy = -383.45792926 energy(sigma->0) = -383.42515095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1373700E-01 (-0.6652933E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1478904 magnetization
Broyden mixing:
rms(total) = 0.56618E-01 rms(broyden)= 0.56407E-01
rms(prec ) = 0.68720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.5419 2.5419 1.1045 1.1045 0.9380 0.5512 0.5512 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20701.48715222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81240035
PAW double counting = 19015.24545266 -18870.83926765
entropy T*S EENTRO = 0.05347056
eigenvalues EBANDS = -2184.39024624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39502480 eV
energy without entropy = -383.44849536 energy(sigma->0) = -383.41284832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6808262E-02 (-0.8773012E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1456087 magnetization
Broyden mixing:
rms(total) = 0.49485E-01 rms(broyden)= 0.49229E-01
rms(prec ) = 0.58687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.6045 2.6045 1.0979 1.0979 0.9015 0.9015 0.5034 0.5034 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20714.30320165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01549967
PAW double counting = 19008.68471113 -18864.25114236
entropy T*S EENTRO = 0.05083249
eigenvalues EBANDS = -2171.79523356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38821654 eV
energy without entropy = -383.43904903 energy(sigma->0) = -383.40516070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1734658E-02 (-0.4778622E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1452666 magnetization
Broyden mixing:
rms(total) = 0.25520E-01 rms(broyden)= 0.25334E-01
rms(prec ) = 0.32673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
3.1006 2.5267 1.1664 1.1664 1.0749 0.7089 0.7089 0.5480 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20721.82060551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10543299
PAW double counting = 18997.80546977 -18853.36742818
entropy T*S EENTRO = 0.05017901
eigenvalues EBANDS = -2164.37331704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38995120 eV
energy without entropy = -383.44013021 energy(sigma->0) = -383.40667754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4026054E-02 (-0.4995801E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1443606 magnetization
Broyden mixing:
rms(total) = 0.12672E-01 rms(broyden)= 0.12649E-01
rms(prec ) = 0.18730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
3.4732 2.4972 1.2567 1.2567 1.1744 0.8578 0.8578 0.7605 0.5241 0.3879
0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20730.93369898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20612854
PAW double counting = 18982.84068473 -18838.39022591
entropy T*S EENTRO = 0.04990749
eigenvalues EBANDS = -2155.37709088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39397725 eV
energy without entropy = -383.44388474 energy(sigma->0) = -383.41061308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1101144E-01 (-0.3975758E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1440523 magnetization
Broyden mixing:
rms(total) = 0.93027E-02 rms(broyden)= 0.92898E-02
rms(prec ) = 0.13182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
4.6834 2.5081 2.1713 1.1297 1.0740 1.0740 0.8129 0.7684 0.7684 0.5602
0.3877 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20739.74059887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27004683
PAW double counting = 18967.85417415 -18823.39856976
entropy T*S EENTRO = 0.05006773
eigenvalues EBANDS = -2146.65042652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40498869 eV
energy without entropy = -383.45505642 energy(sigma->0) = -383.42167793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1071414E-01 (-0.3069844E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1437378 magnetization
Broyden mixing:
rms(total) = 0.92967E-02 rms(broyden)= 0.92779E-02
rms(prec ) = 0.10962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
5.0803 2.5106 2.3294 1.1822 1.0995 1.0995 0.8726 0.8726 0.8270 0.5574
0.5574 0.3862 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20748.10077901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31395255
PAW double counting = 18954.08591312 -18809.62533060
entropy T*S EENTRO = 0.04962455
eigenvalues EBANDS = -2138.34940120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41570283 eV
energy without entropy = -383.46532738 energy(sigma->0) = -383.43224435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6127273E-02 (-0.1265845E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1442471 magnetization
Broyden mixing:
rms(total) = 0.60496E-02 rms(broyden)= 0.60372E-02
rms(prec ) = 0.72743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
5.3716 2.5003 2.5003 1.1035 1.1113 1.1113 1.0371 1.0371 0.7136 0.7136
0.5477 0.5477 0.3860 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20749.88664134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31692141
PAW double counting = 18956.91375036 -18812.45352567
entropy T*S EENTRO = 0.04995981
eigenvalues EBANDS = -2136.57261241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42183010 eV
energy without entropy = -383.47178991 energy(sigma->0) = -383.43848337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5191547E-02 (-0.6636709E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1436212 magnetization
Broyden mixing:
rms(total) = 0.77605E-02 rms(broyden)= 0.77374E-02
rms(prec ) = 0.90502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
6.0201 2.8652 2.4531 1.4045 1.2447 1.2447 0.8401 0.8401 0.8811 0.8811
0.6849 0.6096 0.6096 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20751.03697112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31959508
PAW double counting = 18963.34194611 -18818.88332559
entropy T*S EENTRO = 0.05032771
eigenvalues EBANDS = -2135.42891159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42702165 eV
energy without entropy = -383.47734936 energy(sigma->0) = -383.44379755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5946290E-02 (-0.3761731E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1435979 magnetization
Broyden mixing:
rms(total) = 0.31546E-02 rms(broyden)= 0.31467E-02
rms(prec ) = 0.38464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
6.5573 3.1721 2.4426 1.8585 1.1911 1.1911 0.9224 0.9224 1.0612 0.7453
0.7453 0.6858 0.6173 0.6173 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20752.20777306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30960370
PAW double counting = 18966.67388269 -18822.21451710
entropy T*S EENTRO = 0.04997491
eigenvalues EBANDS = -2134.25445683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43296794 eV
energy without entropy = -383.48294284 energy(sigma->0) = -383.44962624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4658015E-02 (-0.2997207E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1436256 magnetization
Broyden mixing:
rms(total) = 0.17514E-02 rms(broyden)= 0.17388E-02
rms(prec ) = 0.21911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
7.0084 3.4101 2.3167 2.3167 1.1202 1.1202 1.1061 1.1061 0.8456 0.8456
0.7421 0.7421 0.7448 0.6192 0.6192 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20752.79883853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30217870
PAW double counting = 18970.74837007 -18826.28848170
entropy T*S EENTRO = 0.05000648
eigenvalues EBANDS = -2133.66117872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43762595 eV
energy without entropy = -383.48763244 energy(sigma->0) = -383.45429478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2206738E-02 (-0.9162613E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1434630 magnetization
Broyden mixing:
rms(total) = 0.12545E-02 rms(broyden)= 0.12527E-02
rms(prec ) = 0.15601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
7.4944 3.8108 2.4150 2.4150 1.2349 1.2349 1.1071 1.1071 0.9371 0.9371
0.7581 0.7581 0.8232 0.7345 0.6192 0.6192 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.08118050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29947884
PAW double counting = 18971.40676454 -18826.94655594
entropy T*S EENTRO = 0.05000100
eigenvalues EBANDS = -2133.37865838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43983269 eV
energy without entropy = -383.48983369 energy(sigma->0) = -383.45649969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1627610E-02 (-0.6495414E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1434167 magnetization
Broyden mixing:
rms(total) = 0.63920E-03 rms(broyden)= 0.63795E-03
rms(prec ) = 0.86310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
7.8724 4.3983 2.5113 2.5113 1.4283 1.4283 1.1336 1.1336 1.1611 0.8944
0.8944 0.7633 0.7633 0.7872 0.7130 0.6191 0.6191 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.23813048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29618938
PAW double counting = 18971.19693024 -18826.73669148
entropy T*S EENTRO = 0.05000506
eigenvalues EBANDS = -2133.22008077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44146030 eV
energy without entropy = -383.49146536 energy(sigma->0) = -383.45812865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9409386E-03 (-0.4197131E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1433834 magnetization
Broyden mixing:
rms(total) = 0.55536E-03 rms(broyden)= 0.55493E-03
rms(prec ) = 0.66665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
8.1664 4.9538 2.6033 2.6033 1.8221 1.5045 1.1582 0.9824 0.9824 0.9950
0.9950 0.9054 0.9054 0.7809 0.7809 0.6980 0.6188 0.6188 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.32830380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29573642
PAW double counting = 18970.90539729 -18826.44529750
entropy T*S EENTRO = 0.05000408
eigenvalues EBANDS = -2133.13025547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44240124 eV
energy without entropy = -383.49240532 energy(sigma->0) = -383.45906927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3919227E-03 (-0.1001029E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1433840 magnetization
Broyden mixing:
rms(total) = 0.32502E-03 rms(broyden)= 0.32488E-03
rms(prec ) = 0.40512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
8.3636 5.3058 2.9782 2.4186 2.2648 1.2598 1.2598 1.2850 1.0531 1.0531
0.9028 0.9028 0.9741 0.9741 0.7797 0.7797 0.6984 0.6187 0.6187 0.3863
0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.35634616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29517929
PAW double counting = 18970.11033987 -18825.65025540
entropy T*S EENTRO = 0.05000053
eigenvalues EBANDS = -2133.10202904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44279316 eV
energy without entropy = -383.49279370 energy(sigma->0) = -383.45946001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1928386E-03 (-0.9600813E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1434339 magnetization
Broyden mixing:
rms(total) = 0.29946E-03 rms(broyden)= 0.29871E-03
rms(prec ) = 0.34145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
8.4259 5.4473 2.9907 2.4627 2.0229 1.5406 1.5406 1.1912 1.1912 1.0550
1.0550 0.9037 0.9037 0.7793 0.7793 0.8801 0.8801 0.6893 0.6180 0.6180
0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.37781076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29503106
PAW double counting = 18969.73597769 -18825.27583417
entropy T*S EENTRO = 0.04998325
eigenvalues EBANDS = -2133.08065082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44298600 eV
energy without entropy = -383.49296925 energy(sigma->0) = -383.45964709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6957654E-04 (-0.3017266E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1434302 magnetization
Broyden mixing:
rms(total) = 0.30854E-03 rms(broyden)= 0.30809E-03
rms(prec ) = 0.35136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
8.5885 5.8875 3.3686 2.4921 2.1151 2.1151 1.2283 1.2283 1.2912 1.2912
1.0276 1.0276 0.8896 0.8896 0.7811 0.7811 0.8590 0.8590 0.6976 0.6187
0.6187 0.3863 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.38775551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29503781
PAW double counting = 18969.97096710 -18825.51088692
entropy T*S EENTRO = 0.04997437
eigenvalues EBANDS = -2133.07071018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44305558 eV
energy without entropy = -383.49302995 energy(sigma->0) = -383.45971370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6386050E-04 (-0.3169688E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1434209 magnetization
Broyden mixing:
rms(total) = 0.14034E-03 rms(broyden)= 0.13995E-03
rms(prec ) = 0.15866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
8.6218 6.0438 3.4942 2.4397 2.4397 1.8036 1.3692 1.3692 1.2794 1.2794
1.0492 1.0492 0.9034 0.9034 0.9618 0.9618 0.7811 0.7811 0.3863 0.3863
0.6186 0.6186 0.8055 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.40124023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29509010
PAW double counting = 18969.99011929 -18825.53007928
entropy T*S EENTRO = 0.04998713
eigenvalues EBANDS = -2133.05731418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44311944 eV
energy without entropy = -383.49310657 energy(sigma->0) = -383.45978181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1641217E-04 (-0.1092455E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1434181 magnetization
Broyden mixing:
rms(total) = 0.10303E-03 rms(broyden)= 0.10253E-03
rms(prec ) = 0.12125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
8.6725 6.4127 3.9621 2.5538 2.5538 1.7590 1.5296 1.5296 1.5131 1.1998
1.1998 1.0696 1.0696 0.8968 0.8968 0.3863 0.3863 0.7806 0.7806 0.6186
0.6186 0.9243 0.8451 0.8451 0.6955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.40632686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29509742
PAW double counting = 18969.94218140 -18825.48213712
entropy T*S EENTRO = 0.04999412
eigenvalues EBANDS = -2133.05226256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44313585 eV
energy without entropy = -383.49312997 energy(sigma->0) = -383.45980056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2148918E-04 (-0.1026281E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1434187 magnetization
Broyden mixing:
rms(total) = 0.76139E-04 rms(broyden)= 0.76083E-04
rms(prec ) = 0.84421E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
8.7083 6.7425 4.3526 2.7720 2.4217 2.0227 1.2835 1.2835 1.4307 1.4307
1.0883 1.0883 1.1423 1.1423 0.8955 0.8955 0.3863 0.3863 0.7804 0.7804
0.6186 0.6186 0.6977 0.8629 0.8629 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.41267414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29511606
PAW double counting = 18969.95023371 -18825.49018089
entropy T*S EENTRO = 0.04999300
eigenvalues EBANDS = -2133.04596282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44315734 eV
energy without entropy = -383.49315034 energy(sigma->0) = -383.45982167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5588867E-05 (-0.3304769E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1434187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14395.96861215
-Hartree energ DENC = -20753.41560605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29515075
PAW double counting = 18969.98541322 -18825.52537235
entropy T*S EENTRO = 0.04999219
eigenvalues EBANDS = -2133.04305843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44316293 eV
energy without entropy = -383.49315512 energy(sigma->0) = -383.45982699
--------------------------------------------------------------------------------------------------------
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 -57.5563 2 -57.3922 3 -57.9516 4 -57.6449 5 -57.5466
6 -58.0436 7 -93.0323 8 -93.4903 9 -93.0120 10 -92.7456
11 -92.7801 12 -93.1598 13 -93.5915 14 -93.1566 15 -92.8497
16 -92.8153 17 -79.3384 18 -79.6742 19 -80.4274 20 -80.2267
21 -79.5573 22 -79.8276 23 -80.5073 24 -80.2882 25 -71.9704
26 -72.2476 27 -72.1749 28 -71.9687 29 -72.1856 30 -72.3549
31 -41.6910 32 -41.5933 33 -43.3808 34 -41.1980 35 -41.1550
36 -41.2580 37 -41.7502 38 -41.7824 39 -41.7141 40 -44.7321
41 -44.6599 42 -39.7164 43 -39.7581 44 -39.6659 45 -39.7906
46 -39.7027 47 -39.8189 48 -42.9476 49 -42.9442 50 -42.7409
51 -42.8896 52 -41.8079 53 -41.7195 54 -43.5834 55 -41.4062
56 -41.3573 57 -41.4673 58 -41.8200 59 -41.8503 60 -41.7937
61 -44.8308 62 -44.7746 63 -39.9254 64 -39.8494 65 -39.8719
66 -39.8416 67 -39.7552 68 -39.8057 69 -42.9097 70 -42.9313
71 -43.0734 72 -43.0638
E-fermi : -5.2135 XC(G=0): -1.0323 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0727 2.00000
2 -24.9949 2.00000
3 -24.5250 2.00000
4 -24.4355 2.00000
5 -24.1774 2.00000
6 -24.0223 2.00000
7 -23.6734 2.00000
8 -23.4966 2.00000
9 -20.5341 2.00000
10 -20.5293 2.00000
11 -20.3486 2.00000
12 -20.3257 2.00000
13 -19.5641 2.00000
14 -19.5297 2.00000
15 -17.3251 2.00000
16 -17.2134 2.00000
17 -16.8466 2.00000
18 -16.6848 2.00000
19 -16.4279 2.00000
20 -16.2617 2.00000
21 -13.7318 2.00000
22 -13.5812 2.00000
23 -13.3909 2.00000
24 -13.2115 2.00000
25 -12.8083 2.00000
26 -12.7772 2.00000
27 -12.5693 2.00000
28 -12.5042 2.00000
29 -12.2843 2.00000
30 -12.1053 2.00000
31 -11.7314 2.00000
32 -11.5884 2.00000
33 -11.4753 2.00000
34 -11.3383 2.00000
35 -11.3168 2.00000
36 -11.1321 2.00000
37 -10.5712 2.00000
38 -10.5266 2.00000
39 -10.2764 2.00000
40 -10.1684 2.00000
41 -10.0238 2.00000
42 -9.9148 2.00000
43 -9.8620 2.00000
44 -9.7720 2.00000
45 -9.6789 2.00000
46 -9.6399 2.00000
47 -9.5404 2.00000
48 -9.5085 2.00000
49 -9.4108 2.00000
50 -9.3792 2.00000
51 -9.3213 2.00000
52 -9.2233 2.00000
53 -9.1247 2.00000
54 -9.0783 2.00000
55 -9.0661 2.00000
56 -8.9202 2.00000
57 -8.8243 2.00000
58 -8.6960 2.00000
59 -8.6461 2.00000
60 -8.6249 2.00000
61 -8.5012 2.00000
62 -8.4449 2.00000
63 -8.2154 2.00000
64 -8.1822 2.00000
65 -8.1193 2.00000
66 -8.0587 2.00000
67 -7.9093 2.00000
68 -7.9008 2.00000
69 -7.8511 2.00000
70 -7.7786 2.00000
71 -7.5431 2.00000
72 -7.4767 2.00000
73 -7.4555 2.00000
74 -7.3419 2.00000
75 -7.2157 2.00000
76 -7.1246 2.00000
77 -7.0877 2.00000
78 -6.9954 2.00000
79 -6.8912 2.00000
80 -6.8243 2.00000
81 -6.8030 2.00000
82 -6.7079 2.00000
83 -6.6936 2.00000
84 -6.5345 2.00000
85 -6.1173 2.00000
86 -6.0593 2.00000
87 -5.9164 2.00001
88 -5.8708 2.00003
89 -5.4261 2.06101
90 -5.4145 2.05131
91 -5.3747 1.98319
92 -5.3492 1.90445
93 -0.8315 -0.00000
94 -0.7570 -0.00000
95 -0.3857 -0.00000
96 -0.3218 -0.00000
97 -0.2046 -0.00000
98 -0.1076 -0.00000
99 -0.0425 -0.00000
100 -0.0213 -0.00000
101 0.1546 0.00000
102 0.2443 0.00000
103 0.2743 0.00000
104 0.3370 0.00000
105 0.3883 0.00000
106 0.3996 0.00000
107 0.5151 0.00000
108 0.5253 0.00000
109 0.5503 0.00000
110 0.6161 0.00000
111 0.6323 0.00000
112 0.6684 0.00000
113 0.6829 0.00000
114 0.7047 0.00000
115 0.7575 0.00000
116 0.7841 0.00000
117 0.8032 0.00000
118 0.8209 0.00000
119 0.8399 0.00000
120 0.8595 0.00000
121 0.9054 0.00000
122 0.9206 0.00000
123 0.9425 0.00000
124 1.0482 0.00000
125 1.0732 0.00000
126 1.0820 0.00000
127 1.0943 0.00000
128 1.1152 0.00000
129 1.1571 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.004 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.276 -3.086 0.098 0.198 -0.036 0.014 0.031 -0.006
-3.086 1.337 -0.074 -0.157 0.034 -0.008 -0.017 0.004
0.098 -0.074 1.592 -0.001 -0.005 0.138 -0.003 0.006
0.198 -0.157 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.036 0.034 -0.005 0.002 1.605 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4950.82309 3998.71962 5446.41307 633.71212 -457.15856 1314.23478
Hartree 6934.48761 6125.69599 7693.23351 543.74697 -388.71191 1277.85355
E(xc) -723.91822 -724.19655 -724.04758 0.23515 -0.30553 -0.11030
Local -13875.34370-12113.53605-15109.06214 -1171.57245 825.19656 -2595.55444
n-local -65.22413 -62.40970 -63.85797 -0.38404 0.13818 -1.87857
augment 10.89638 10.16908 10.02523 -0.31043 1.41555 -0.00516
Kinetic 2746.39444 2742.08768 2723.17252 -4.71529 19.66616 5.80005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1217801 -10.7071771 -11.3606215 0.7120307 0.2404467 0.3399057
in kB -1.6238566 -1.9060885 -2.0224145 0.1267555 0.0428043 0.0605099
external PRESSURE = -1.8507865 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
-----------------------------------------------------------------------------------------------
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0.568E+02 0.183E+03 0.262E+02 -.565E+02 -.180E+03 -.259E+02 -.351E+00 -.309E+01 -.303E+00 0.337E-04 -.307E-04 0.778E-05
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0.861E+02 -.193E+02 -.258E+02 -.929E+02 0.215E+02 0.247E+02 0.675E+01 -.227E+01 0.117E+01 -.694E-04 0.393E-04 -.137E-04
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-.385E+02 -.609E+02 0.767E+02 0.417E+02 0.676E+02 -.798E+02 -.324E+01 -.665E+01 0.310E+01 -.133E-04 -.502E-04 -.121E-04
0.143E+02 -.591E+01 -.824E+02 -.144E+02 0.509E+01 0.877E+02 0.188E+00 0.856E+00 -.532E+01 -.430E-05 0.148E-04 0.114E-04
0.399E+02 0.279E+02 0.419E+01 -.430E+02 -.319E+02 -.645E+01 0.281E+01 0.401E+01 0.233E+01 -.165E-05 -.109E-05 -.889E-05
0.423E+02 -.641E+02 -.855E+01 -.447E+02 0.686E+02 0.749E+01 0.238E+01 -.464E+01 0.109E+01 -.290E-05 0.359E-05 0.531E-05
0.111E+02 -.819E+02 0.141E+02 -.112E+02 0.868E+02 -.162E+02 0.175E+00 -.492E+01 0.212E+01 0.854E-06 -.224E-04 0.130E-04
0.411E+01 -.356E+02 -.733E+02 -.386E+01 0.362E+02 0.786E+02 -.226E+00 -.560E+00 -.531E+01 0.226E-05 -.137E-04 0.464E-04
0.620E+02 -.151E+02 -.330E+00 -.667E+02 0.128E+02 -.756E+00 0.476E+01 0.230E+01 0.108E+01 -.818E-05 -.222E-04 0.997E-05
-.337E+02 -.893E+02 0.871E+02 0.355E+02 0.956E+02 -.922E+02 -.185E+01 -.633E+01 0.506E+01 0.188E-05 -.242E-04 -.316E-04
-.376E+02 -.900E+02 -.722E+02 0.380E+02 0.961E+02 0.782E+02 -.368E+00 -.605E+01 -.584E+01 -.160E-04 0.150E-04 0.619E-04
-.466E+02 0.150E+02 0.514E+02 0.474E+02 -.152E+02 -.544E+02 -.710E+00 0.142E+00 0.298E+01 0.764E-05 -.173E-04 -.577E-05
-.715E+02 0.259E+02 -.192E+02 0.739E+02 -.268E+02 0.209E+02 -.243E+01 0.828E+00 -.171E+01 0.811E-05 -.173E-04 -.318E-04
0.369E+02 0.442E+02 0.469E-01 -.396E+02 -.455E+02 0.960E+00 0.264E+01 0.134E+01 -.980E+00 0.221E-04 -.941E-05 -.101E-04
0.646E+01 0.149E+01 0.525E+02 -.699E+01 0.295E+00 -.550E+02 0.548E+00 -.178E+01 0.249E+01 0.247E-04 -.202E-04 0.957E-05
0.365E+02 -.229E+01 -.283E+02 -.388E+02 0.427E+01 0.285E+02 0.233E+01 -.200E+01 -.224E+00 -.127E-04 0.429E-05 -.339E-04
0.177E+02 0.575E+02 -.250E+02 -.188E+02 -.604E+02 0.253E+02 0.107E+01 0.286E+01 -.383E+00 0.176E-05 -.221E-04 -.559E-04
-.285E+02 -.577E+02 -.548E+02 0.297E+02 0.644E+02 0.564E+02 -.130E+01 -.683E+01 -.160E+01 0.273E-04 0.956E-04 -.535E-05
-.762E+02 0.569E+02 -.451E+02 0.818E+02 -.610E+02 0.466E+02 -.568E+01 0.409E+01 -.150E+01 0.906E-04 -.556E-04 -.248E-04
-.703E+02 0.118E+02 0.651E+02 0.755E+02 -.103E+02 -.700E+02 -.516E+01 -.152E+01 0.482E+01 -.741E-04 0.224E-05 0.890E-04
-.346E+02 0.837E+02 -.324E+02 0.365E+02 -.890E+02 0.367E+02 -.188E+01 0.543E+01 -.426E+01 -.315E-04 0.115E-03 -.577E-04
-----------------------------------------------------------------------------------------------
0.350E+02 -.563E+02 -.327E+02 -.711E-13 0.384E-12 0.377E-12 -.350E+02 0.563E+02 0.328E+02 0.390E-03 -.124E-02 -.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32242 10.55601 4.77689 0.026770 -0.020042 0.007666
7.87669 7.94494 4.05615 -0.009019 -0.026944 0.011146
3.97308 9.12977 3.30371 -0.000707 -0.008212 -0.006999
19.52397 12.77748 7.40498 0.091832 0.043371 0.012765
16.68276 11.62390 7.52607 -0.193116 -0.103358 -0.123483
17.98826 15.50986 7.39966 -0.006474 -0.011097 -0.013795
7.93338 9.80741 4.15312 0.050394 -0.007006 -0.014263
4.92354 10.72185 3.56533 -0.019729 -0.057631 0.037089
10.67507 10.80645 5.30060 -0.060241 -0.074237 -0.057293
13.30747 9.48847 5.25556 0.171969 0.068541 0.172375
11.10931 8.45230 7.16845 -0.036735 -0.018961 -0.060582
18.34772 11.50141 6.71930 0.012394 -0.029226 -0.050454
19.42224 14.50357 6.72731 0.019753 0.050727 0.010695
19.21824 8.43383 6.64281 0.040953 0.022007 -0.004986
17.26442 6.41025 5.57657 0.020308 0.083769 0.014249
17.10910 7.32014 8.50495 0.019290 -0.043292 0.078030
8.30086 10.43693 2.66958 -0.008580 0.052799 -0.038914
9.13119 10.22863 5.21248 -0.040893 0.020462 0.011243
5.65202 11.24454 2.15163 -0.055279 0.059906 -0.078350
3.86329 11.93356 3.98856 -0.125454 0.060560 0.029785
18.18326 11.66666 5.07496 0.038850 -0.005598 0.138847
18.92918 9.99794 7.05900 0.027968 -0.002551 -0.013187
19.31399 14.27474 5.07041 -0.028442 -0.002646 0.032985
20.84069 15.34338 6.96403 0.038972 -0.064688 -0.114287
11.70467 9.53787 5.92204 -0.069259 -0.067516 -0.003556
10.23002 9.20579 8.44798 0.080774 0.017278 0.027467
13.86939 11.12625 5.27235 0.439743 0.064895 -0.138973
17.84959 7.39806 6.91033 0.013538 -0.021071 -0.108653
18.16714 7.69762 9.80983 0.026924 0.088279 0.011985
18.30857 5.15476 5.01061 -0.030764 -0.040675 0.090087
5.97346 9.98404 5.65340 -0.005779 0.014152 0.021135
6.56447 11.57229 5.13596 -0.014441 -0.006102 0.003147
7.54950 10.87776 2.21804 0.033179 -0.053077 0.043378
7.71857 7.47790 5.03850 -0.015280 0.002602 0.043178
8.82641 7.55952 3.65620 0.011997 0.010418 -0.018907
7.07367 7.60982 3.38291 -0.012728 -0.015785 -0.018082
3.17891 9.26058 2.55218 0.000155 -0.014201 0.004962
3.50348 8.78090 4.23798 0.011072 0.011009 -0.024775
4.63954 8.32831 2.95048 -0.011494 -0.001707 0.000026
5.09151 11.70800 1.50707 0.043420 -0.032985 0.044997
3.00743 11.68271 4.37121 0.074122 0.007701 -0.036303
11.17146 11.20327 3.95934 -0.010761 0.022500 -0.072813
10.64629 11.97700 6.21807 -0.013238 0.048041 0.054617
14.07530 8.48974 6.07464 -0.019209 0.038363 -0.057815
13.39716 9.10426 3.82376 -0.090303 -0.123889 -0.140101
10.16924 7.46882 6.55807 -0.007280 -0.018512 0.027950
12.30071 7.76848 7.74601 -0.017979 0.017474 0.014556
9.28450 9.53744 8.27677 -0.056429 -0.000581 -0.019442
10.70693 9.82293 9.10286 -0.004086 -0.020947 -0.009761
14.67962 11.36239 4.68797 -0.231288 -0.067164 0.022433
14.00358 11.56304 6.18028 -0.046191 0.086958 0.168738
19.37750 12.79573 8.49806 0.071786 0.037995 0.019313
20.54784 12.41515 7.22059 0.105516 0.029274 0.020514
18.58743 12.48685 4.71951 -0.039483 -0.014539 0.030939
16.65834 11.45462 8.61242 0.126732 0.030686 -0.040545
16.11004 10.81487 7.05061 -0.308973 0.017924 0.065490
16.19522 12.58509 7.29956 -0.034663 -0.058019 0.025016
17.96457 16.51964 6.95885 0.012168 -0.028952 0.010435
18.05056 15.62137 8.49497 0.020920 -0.003692 -0.041061
17.02218 15.03134 7.17733 0.017052 -0.009175 -0.011458
19.53072 15.02841 4.49954 0.006549 0.013043 -0.011765
20.85437 16.03232 7.64052 -0.001949 0.125024 0.117474
19.55848 8.33801 5.18925 0.005458 -0.021662 0.011140
20.39476 8.02644 7.46609 -0.024694 -0.033422 -0.020731
16.01166 5.77342 6.06694 -0.027864 -0.014713 0.025780
17.01614 7.26606 4.38177 0.012523 0.010723 0.018970
15.98728 8.30051 8.61102 0.007180 -0.012956 -0.012825
16.60405 5.92450 8.67782 0.012073 0.037314 -0.004723
18.36263 8.67412 10.02680 -0.021060 -0.091726 -0.011996
18.98180 7.12117 10.01046 -0.031750 0.012147 -0.019765
19.04411 5.37270 4.34481 0.047828 0.008734 -0.040434
18.58739 4.39015 5.62327 -0.008554 0.033883 -0.039524
-----------------------------------------------------------------------------------
total drift: 0.032694 -0.036724 0.022542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4431629292 eV
energy without entropy= -383.4931551173 energy(sigma->0) = -383.45982699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.673 0.961 0.320 1.954
9 0.678 0.964 0.267 1.909
10 0.681 0.988 0.239 1.908
11 0.679 0.981 0.235 1.895
12 0.667 0.968 0.339 1.974
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.912
15 0.679 0.980 0.235 1.893
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.945 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 2.947 0.011 4.203
25 0.974 2.198 0.006 3.178
26 0.964 2.233 0.014 3.211
27 0.971 2.220 0.015 3.206
28 0.975 2.193 0.006 3.173
29 0.962 2.238 0.014 3.213
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
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 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 681.625
User time (sec): 606.275
System time (sec): 75.350
Elapsed time (sec): 682.500
Maximum memory used (kb): 1304508.
Average memory used (kb): N/A
Minor page faults: 416774
Major page faults: 0
Voluntary context switches: 12263