./iterations/neb0_image04_iter26_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:37:30
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 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 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.381 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 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 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210353010 0.527761400 0.318274630
0.262276380 0.397534630 0.269533620
0.132091590 0.456530920 0.219605040
0.650075330 0.638208320 0.494326620
0.553888700 0.580512820 0.496827070
0.599927630 0.775228080 0.494171390
0.264237230 0.490705750 0.276446200
0.163652610 0.536223070 0.237306360
0.355655620 0.540029710 0.352592530
0.444590100 0.475313390 0.352761920
0.370043950 0.422803680 0.477077210
0.610695860 0.574359970 0.446826640
0.647536810 0.724804900 0.449432630
0.640735530 0.421609970 0.442950110
0.575806210 0.320274030 0.372430500
0.570685910 0.366093570 0.567540940
0.276784300 0.523598060 0.178496100
0.304181860 0.511105110 0.347384390
0.188120380 0.562095230 0.143012950
0.128308870 0.597289390 0.264407570
0.607799110 0.582642030 0.337112730
0.630265590 0.499550910 0.470780590
0.643361630 0.713898820 0.338956200
0.695109160 0.766218340 0.465133760
0.390332740 0.477009500 0.394263980
0.340900870 0.460631030 0.562441060
0.465928950 0.555487100 0.357912110
0.595354950 0.369483260 0.460934970
0.605888300 0.384859040 0.654389200
0.610809090 0.257533180 0.335052590
0.198716840 0.499155000 0.376728890
0.218204700 0.578604560 0.342405060
0.251311180 0.543982960 0.147857980
0.257106790 0.374507440 0.335346630
0.293997900 0.378496550 0.242767580
0.235503750 0.380502320 0.224793650
0.105583460 0.462770990 0.169540650
0.116540670 0.438829460 0.281788730
0.154471010 0.416692450 0.195986190
0.169600500 0.585215240 0.099832280
0.099900810 0.584902050 0.290396610
0.372111160 0.559989290 0.262757420
0.354579910 0.598869710 0.413709690
0.468905010 0.423313680 0.405727080
0.446900600 0.457696450 0.256072240
0.338614820 0.373683170 0.436691840
0.409573820 0.388591870 0.516193150
0.309300000 0.477110280 0.551401560
0.356909610 0.491077840 0.606391420
0.489623890 0.569796610 0.313171890
0.471544060 0.577477580 0.418055200
0.645791090 0.639605210 0.567384860
0.684130180 0.619477290 0.481893410
0.620338070 0.624777420 0.315001290
0.553806450 0.570798250 0.568932390
0.532444780 0.542919340 0.464897500
0.539098880 0.630217310 0.485088970
0.599176570 0.825641930 0.464791130
0.601988550 0.780742930 0.567118990
0.567843300 0.751091420 0.479039480
0.651256430 0.751354090 0.301008580
0.695478210 0.801174600 0.509806610
0.652237200 0.416611030 0.346176000
0.679918190 0.401257330 0.497728050
0.534034940 0.288261590 0.405254440
0.567620890 0.363083690 0.292836130
0.533449860 0.415438490 0.573818390
0.553533800 0.296614600 0.579138500
0.612473520 0.433479330 0.669288030
0.632933610 0.355824080 0.667569410
0.635409480 0.268580150 0.290788800
0.620315070 0.219692170 0.376249830
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)
0.21035301 0.52776140 0.31827463
0.26227638 0.39753463 0.26953362
0.13209159 0.45653092 0.21960504
0.65007533 0.63820832 0.49432662
0.55388870 0.58051282 0.49682707
0.59992763 0.77522808 0.49417139
0.26423723 0.49070575 0.27644620
0.16365261 0.53622307 0.23730636
0.35565562 0.54002971 0.35259253
0.44459010 0.47531339 0.35276192
0.37004395 0.42280368 0.47707721
0.61069586 0.57435997 0.44682664
0.64753681 0.72480490 0.44943263
0.64073553 0.42160997 0.44295011
0.57580621 0.32027403 0.37243050
0.57068591 0.36609357 0.56754094
0.27678430 0.52359806 0.17849610
0.30418186 0.51110511 0.34738439
0.18812038 0.56209523 0.14301295
0.12830887 0.59728939 0.26440757
0.60779911 0.58264203 0.33711273
0.63026559 0.49955091 0.47078059
0.64336163 0.71389882 0.33895620
0.69510916 0.76621834 0.46513376
0.39033274 0.47700950 0.39426398
0.34090087 0.46063103 0.56244106
0.46592895 0.55548710 0.35791211
0.59535495 0.36948326 0.46093497
0.60588830 0.38485904 0.65438920
0.61080909 0.25753318 0.33505259
0.19871684 0.49915500 0.37672889
0.21820470 0.57860456 0.34240506
0.25131118 0.54398296 0.14785798
0.25710679 0.37450744 0.33534663
0.29399790 0.37849655 0.24276758
0.23550375 0.38050232 0.22479365
0.10558346 0.46277099 0.16954065
0.11654067 0.43882946 0.28178873
0.15447101 0.41669245 0.19598619
0.16960050 0.58521524 0.09983228
0.09990081 0.58490205 0.29039661
0.37211116 0.55998929 0.26275742
0.35457991 0.59886971 0.41370969
0.46890501 0.42331368 0.40572708
0.44690060 0.45769645 0.25607224
0.33861482 0.37368317 0.43669184
0.40957382 0.38859187 0.51619315
0.30930000 0.47711028 0.55140156
0.35690961 0.49107784 0.60639142
0.48962389 0.56979661 0.31317189
0.47154406 0.57747758 0.41805520
0.64579109 0.63960521 0.56738486
0.68413018 0.61947729 0.48189341
0.62033807 0.62477742 0.31500129
0.55380645 0.57079825 0.56893239
0.53244478 0.54291934 0.46489750
0.53909888 0.63021731 0.48508897
0.59917657 0.82564193 0.46479113
0.60198855 0.78074293 0.56711899
0.56784330 0.75109142 0.47903948
0.65125643 0.75135409 0.30100858
0.69547821 0.80117460 0.50980661
0.65223720 0.41661103 0.34617600
0.67991819 0.40125733 0.49772805
0.53403494 0.28826159 0.40525444
0.56762089 0.36308369 0.29283613
0.53344986 0.41543849 0.57381839
0.55353380 0.29661460 0.57913850
0.61247352 0.43347933 0.66928803
0.63293361 0.35582408 0.66756941
0.63540948 0.26858015 0.29078880
0.62031507 0.21969217 0.37624983
position of ions in cartesian coordinates (Angst):
6.31059030 10.55522800 4.77411945
7.86829140 7.95069260 4.04300430
3.96274770 9.13061840 3.29407560
19.50225990 12.76416640 7.41489930
16.61666100 11.61025640 7.45240605
17.99782890 15.50456160 7.41257085
7.92711690 9.81411500 4.14669300
4.90957830 10.72446140 3.55959540
10.66966860 10.80059420 5.28888795
13.33770300 9.50626780 5.29142880
11.10131850 8.45607360 7.15615815
18.32087580 11.48719940 6.70239960
19.42610430 14.49609800 6.74148945
19.22206590 8.43219940 6.64425165
17.27418630 6.40548060 5.58645750
17.12057730 7.32187140 8.51311410
8.30352900 10.47196120 2.67744150
9.12545580 10.22210220 5.21076585
5.64361140 11.24190460 2.14519425
3.84926610 11.94578780 3.96611355
18.23397330 11.65284060 5.05669095
18.90796770 9.99101820 7.06170885
19.30084890 14.27797640 5.08434300
20.85327480 15.32436680 6.97700640
11.70998220 9.54019000 5.91395970
10.22702610 9.21262060 8.43661590
13.97786850 11.10974200 5.36868165
17.86064850 7.38966520 6.91402455
18.17664900 7.69718080 9.81583800
18.32427270 5.15066360 5.02578885
5.96150520 9.98310000 5.65093335
6.54614100 11.57209120 5.13607590
7.53933540 10.87965920 2.21786970
7.71320370 7.49014880 5.03019945
8.81993700 7.56993100 3.64151370
7.06511250 7.61004640 3.37190475
3.16750380 9.25541980 2.54310975
3.49622010 8.77658920 4.22683095
4.63413030 8.33384900 2.93979285
5.08801500 11.70430480 1.49748420
2.99702430 11.69804100 4.35594915
11.16333480 11.19978580 3.94136130
10.63739730 11.97739420 6.20564535
14.06715030 8.46627360 6.08590620
13.40701800 9.15392900 3.84108360
10.15844460 7.47366340 6.55037760
12.28721460 7.77183740 7.74289725
9.27900000 9.54220560 8.27102340
10.70728830 9.82155680 9.09587130
14.68871670 11.39593220 4.69757835
14.14632180 11.54955160 6.27082800
19.37373270 12.79210420 8.51077290
20.52390540 12.38954580 7.22840115
18.61014210 12.49554840 4.72501935
16.61419350 11.41596500 8.53398585
15.97334340 10.85838680 6.97346250
16.17296640 12.60434620 7.27633455
17.97529710 16.51283860 6.97186695
18.05965650 15.61485860 8.50678485
17.03529900 15.02182840 7.18559220
19.53769290 15.02708180 4.51512870
20.86434630 16.02349200 7.64709915
19.56711600 8.33222060 5.19264000
20.39754570 8.02514660 7.46592075
16.02104820 5.76523180 6.07881660
17.02862670 7.26167380 4.39254195
16.00349580 8.30876980 8.60727585
16.60601400 5.93229200 8.68707750
18.37420560 8.66958660 10.03932045
18.98800830 7.11648160 10.01354115
19.06228440 5.37160300 4.36183200
18.60945210 4.39384340 5.64374745
--------------------------------------------------------------------------------------------------------
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 2383
Maximum index for augmentation-charges 1428 (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) : 0.1449460E+04 (-0.4420115E+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 = 14402.53016368
-Hartree energ DENC = -19920.37981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93905330
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01002158
eigenvalues EBANDS = -1102.48907059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.46030704 eV
energy without entropy = 1449.45028546 energy(sigma->0) = 1449.45696651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224267E+04 (-0.1149477E+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 = 14402.53016368
-Hartree energ DENC = -19920.37981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93905330
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05500763
eigenvalues EBANDS = -2326.80070776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.19365591 eV
energy without entropy = 225.13864829 energy(sigma->0) = 225.17532004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876161E+03 (-0.5843126E+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 = 14402.53016368
-Hartree energ DENC = -19920.37981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93905330
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02190944
eigenvalues EBANDS = -2914.38373811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42247262 eV
energy without entropy = -362.44438206 energy(sigma->0) = -362.42977577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7089195E+02 (-0.7063158E+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 = 14402.53016368
-Hartree energ DENC = -19920.37981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93905330
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924385
eigenvalues EBANDS = -2985.29301903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31441913 eV
energy without entropy = -433.35366298 energy(sigma->0) = -433.32750041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586915E+01 (-0.1584482E+01)
number of electron 184.0000080 magnetization
augmentation part 8.2841344 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -19920.37981312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93905330
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949289
eigenvalues EBANDS = -2986.88018267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90133373 eV
energy without entropy = -434.94082662 energy(sigma->0) = -434.91449803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587537E+02 (-0.1476045E+02)
number of electron 184.0000066 magnetization
augmentation part 6.3912629 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20348.73957213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21858464
PAW double counting = 10123.61076937 -9978.11801559
entropy T*S EENTRO = 0.04860953
eigenvalues EBANDS = -2532.81821141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02596632 eV
energy without entropy = -389.07457585 energy(sigma->0) = -389.04216950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449465E+01 (-0.1353678E+01)
number of electron 184.0000064 magnetization
augmentation part 6.0993161 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20491.71078630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41478097
PAW double counting = 15020.35207377 -14875.58144322
entropy T*S EENTRO = 0.02867531
eigenvalues EBANDS = -2393.85167122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57650142 eV
energy without entropy = -385.60517673 energy(sigma->0) = -385.58605986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459526E+01 (-0.2299339E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1955683 magnetization
Broyden mixing:
rms(total) = 0.43592E+00 rms(broyden)= 0.43585E+00
rms(prec ) = 0.45523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.2678 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20565.04064952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38038255
PAW double counting = 17232.95782817 -17088.39703739
entropy T*S EENTRO = 0.03445111
eigenvalues EBANDS = -2322.82381964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11697545 eV
energy without entropy = -384.15142655 energy(sigma->0) = -384.12845915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5425038E+00 (-0.1634899E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1684599 magnetization
Broyden mixing:
rms(total) = 0.12947E+00 rms(broyden)= 0.12933E+00
rms(prec ) = 0.14772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
2.2895 1.1071 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20647.49050226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54652882
PAW double counting = 18921.58370727 -18777.33000968
entropy T*S EENTRO = 0.01768707
eigenvalues EBANDS = -2243.67375215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57447165 eV
energy without entropy = -383.59215872 energy(sigma->0) = -383.58036734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7992493E-01 (-0.1625452E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1591312 magnetization
Broyden mixing:
rms(total) = 0.91459E-01 rms(broyden)= 0.91416E-01
rms(prec ) = 0.10821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.2808 1.1989 0.9653 1.0019 1.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20665.03206706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00648446
PAW double counting = 18990.19062785 -18845.90815053
entropy T*S EENTRO = 0.03589498
eigenvalues EBANDS = -2226.55920570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49454672 eV
energy without entropy = -383.53044171 energy(sigma->0) = -383.50651172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3259975E-01 (-0.1006340E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1582002 magnetization
Broyden mixing:
rms(total) = 0.78790E-01 rms(broyden)= 0.78616E-01
rms(prec ) = 0.93654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2312 1.4840 1.0282 1.0282 0.7841 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20680.02149265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28745952
PAW double counting = 19002.63019457 -18858.29717643
entropy T*S EENTRO = 0.04502376
eigenvalues EBANDS = -2211.87782502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46194698 eV
energy without entropy = -383.50697073 energy(sigma->0) = -383.47695490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1313863E-01 (-0.1589042E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1525137 magnetization
Broyden mixing:
rms(total) = 0.55423E-01 rms(broyden)= 0.55226E-01
rms(prec ) = 0.70116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.1298 2.1298 1.1178 1.1178 0.8245 0.7067 0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20690.44656081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48767574
PAW double counting = 18997.08755064 -18852.72866338
entropy T*S EENTRO = 0.04144751
eigenvalues EBANDS = -2201.66212733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44880835 eV
energy without entropy = -383.49025586 energy(sigma->0) = -383.46262419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2103759E-01 (-0.1896839E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1522635 magnetization
Broyden mixing:
rms(total) = 0.26875E-01 rms(broyden)= 0.26830E-01
rms(prec ) = 0.40101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.4783 2.4783 1.1543 1.1543 1.0827 0.6760 0.6760 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20708.83929469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77939505
PAW double counting = 18981.99657381 -18837.58696159
entropy T*S EENTRO = 0.04434427
eigenvalues EBANDS = -2183.59369688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42777076 eV
energy without entropy = -383.47211503 energy(sigma->0) = -383.44255218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2438274E-03 (-0.4738404E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1506801 magnetization
Broyden mixing:
rms(total) = 0.47400E-01 rms(broyden)= 0.47275E-01
rms(prec ) = 0.54460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.9357 2.5638 1.0512 1.0512 0.9109 0.9109 0.7223 0.7223 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20725.33194208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03140421
PAW double counting = 18970.60376525 -18826.16648217
entropy T*S EENTRO = 0.04579438
eigenvalues EBANDS = -2167.38193580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42752693 eV
energy without entropy = -383.47332130 energy(sigma->0) = -383.44279172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1971962E-02 (-0.1568353E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1509407 magnetization
Broyden mixing:
rms(total) = 0.42639E-01 rms(broyden)= 0.42578E-01
rms(prec ) = 0.48458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
3.1568 2.5234 0.9491 0.9491 0.9972 1.0886 1.0886 0.5046 0.5046 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20732.70547786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11846446
PAW double counting = 18953.67950498 -18809.22644180
entropy T*S EENTRO = 0.04711908
eigenvalues EBANDS = -2160.11059310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42555497 eV
energy without entropy = -383.47267405 energy(sigma->0) = -383.44126133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3846956E-02 (-0.6281337E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1487897 magnetization
Broyden mixing:
rms(total) = 0.15476E-01 rms(broyden)= 0.15290E-01
rms(prec ) = 0.20850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.6526 2.4837 1.1686 1.1686 1.1482 0.9795 0.9795 0.8121 0.5611 0.5611
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20738.56036165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17063238
PAW double counting = 18941.51066955 -18797.05296325
entropy T*S EENTRO = 0.04758235
eigenvalues EBANDS = -2154.31683058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42940192 eV
energy without entropy = -383.47698427 energy(sigma->0) = -383.44526271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9692061E-02 (-0.4583820E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1478791 magnetization
Broyden mixing:
rms(total) = 0.14715E-01 rms(broyden)= 0.14663E-01
rms(prec ) = 0.17879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.8845 2.4852 1.6435 1.1519 1.1519 0.9299 0.9299 0.8640 0.8640 0.5391
0.5391 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20747.24885105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23739488
PAW double counting = 18926.46838866 -18782.00665962
entropy T*S EENTRO = 0.04959074
eigenvalues EBANDS = -2145.71082688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43909398 eV
energy without entropy = -383.48868472 energy(sigma->0) = -383.45562423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8635364E-02 (-0.3754648E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1468330 magnetization
Broyden mixing:
rms(total) = 0.28829E-01 rms(broyden)= 0.28796E-01
rms(prec ) = 0.31884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
4.1144 2.4992 2.0212 1.0334 1.0334 1.0410 1.0410 1.0817 0.7522 0.7522
0.5554 0.5554 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20751.43487782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25771450
PAW double counting = 18922.64516510 -18778.18543423
entropy T*S EENTRO = 0.05131569
eigenvalues EBANDS = -2141.55348186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44772935 eV
energy without entropy = -383.49904503 energy(sigma->0) = -383.46483458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5475554E-02 (-0.1962477E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1474250 magnetization
Broyden mixing:
rms(total) = 0.14518E-01 rms(broyden)= 0.14493E-01
rms(prec ) = 0.16108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
4.6877 2.5701 2.2803 1.0313 1.0313 1.0345 1.0345 0.8335 0.8335 0.8609
0.8609 0.5331 0.5331 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20753.89986801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25635302
PAW double counting = 18923.53663660 -18779.07567976
entropy T*S EENTRO = 0.05032552
eigenvalues EBANDS = -2139.09284155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45320490 eV
energy without entropy = -383.50353042 energy(sigma->0) = -383.46998007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2649333E-02 (-0.7134152E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1473866 magnetization
Broyden mixing:
rms(total) = 0.18169E-01 rms(broyden)= 0.18166E-01
rms(prec ) = 0.19986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
5.2137 2.6705 2.3846 0.9936 0.9936 1.2052 1.0815 1.0815 0.8427 0.8427
0.7115 0.7115 0.5490 0.5490 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20755.66810437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26737541
PAW double counting = 18921.77344094 -18777.31198475
entropy T*S EENTRO = 0.05067009
eigenvalues EBANDS = -2137.33912083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45585423 eV
energy without entropy = -383.50652432 energy(sigma->0) = -383.47274426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4505649E-02 (-0.4662032E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1473240 magnetization
Broyden mixing:
rms(total) = 0.90027E-02 rms(broyden)= 0.89848E-02
rms(prec ) = 0.10024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
6.0045 2.9339 2.3937 1.4665 1.1945 1.1945 0.8680 0.8680 1.0078 1.0078
0.8339 0.8339 0.7237 0.5465 0.5465 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20757.22251237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26942955
PAW double counting = 18924.19215963 -18779.73033546
entropy T*S EENTRO = 0.05052338
eigenvalues EBANDS = -2135.79149389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46035988 eV
energy without entropy = -383.51088326 energy(sigma->0) = -383.47720101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6135744E-02 (-0.7081825E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1476469 magnetization
Broyden mixing:
rms(total) = 0.42385E-02 rms(broyden)= 0.41814E-02
rms(prec ) = 0.48496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
6.1067 3.0758 2.4113 1.6756 0.9963 0.9963 1.1088 1.1088 1.0540 1.0540
0.7621 0.7621 0.7587 0.7587 0.5461 0.5461 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20758.44624242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26169570
PAW double counting = 18927.58335375 -18783.12001372
entropy T*S EENTRO = 0.05024766
eigenvalues EBANDS = -2134.56740587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46649563 eV
energy without entropy = -383.51674328 energy(sigma->0) = -383.48324485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2632764E-02 (-0.3138333E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1476844 magnetization
Broyden mixing:
rms(total) = 0.42134E-02 rms(broyden)= 0.42003E-02
rms(prec ) = 0.47299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
6.2818 3.1720 2.4247 1.4398 1.4398 1.1630 1.1630 1.0937 1.0153 1.0153
0.7997 0.7997 0.7812 0.7812 0.5466 0.5466 0.3717 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20758.84388824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26051356
PAW double counting = 18929.87390667 -18785.41063142
entropy T*S EENTRO = 0.05030178
eigenvalues EBANDS = -2134.17120001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46912839 eV
energy without entropy = -383.51943017 energy(sigma->0) = -383.48589565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1982082E-02 (-0.7177982E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1476843 magnetization
Broyden mixing:
rms(total) = 0.41132E-02 rms(broyden)= 0.41107E-02
rms(prec ) = 0.46201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
7.1200 3.5787 2.3293 2.3293 1.5317 1.1974 1.1974 0.8387 0.8387 1.0394
1.0394 0.8252 0.8252 0.7986 0.6842 0.6842 0.5465 0.5465 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.18860312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25889720
PAW double counting = 18930.91502559 -18786.45144290
entropy T*S EENTRO = 0.05035001
eigenvalues EBANDS = -2133.82720653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47111047 eV
energy without entropy = -383.52146048 energy(sigma->0) = -383.48789381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2331193E-02 (-0.1344537E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1476719 magnetization
Broyden mixing:
rms(total) = 0.24121E-02 rms(broyden)= 0.24096E-02
rms(prec ) = 0.26931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.3628 3.5637 2.3671 2.3671 1.4177 1.2915 1.2915 1.0336 1.0336 0.8676
0.8676 0.8182 0.8182 0.5468 0.5468 0.7897 0.7897 0.7125 0.7125 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.58439045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25486438
PAW double counting = 18931.46652339 -18787.00212626
entropy T*S EENTRO = 0.05040313
eigenvalues EBANDS = -2133.43058514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47344166 eV
energy without entropy = -383.52384479 energy(sigma->0) = -383.49024271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4684345E-03 (-0.1886024E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1476539 magnetization
Broyden mixing:
rms(total) = 0.24715E-02 rms(broyden)= 0.24704E-02
rms(prec ) = 0.27316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
7.5372 3.9996 2.4312 2.4312 1.6311 1.6311 0.9928 0.9928 1.1288 1.1288
0.8239 0.8239 0.9468 0.9468 0.8066 0.8066 0.5465 0.5465 0.6842 0.6842
0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.65617958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25440318
PAW double counting = 18931.11192831 -18786.64745160
entropy T*S EENTRO = 0.05039098
eigenvalues EBANDS = -2133.35887066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47391010 eV
energy without entropy = -383.52430108 energy(sigma->0) = -383.49070709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7899114E-03 (-0.3486921E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1475927 magnetization
Broyden mixing:
rms(total) = 0.16138E-02 rms(broyden)= 0.16125E-02
rms(prec ) = 0.17684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
7.8508 4.7985 2.5372 2.5372 1.6995 1.3997 1.3997 1.3231 1.0775 1.0775
0.8282 0.8282 1.0715 0.8455 0.8455 0.5466 0.5466 0.8143 0.8143 0.6768
0.6768 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.69344918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25251509
PAW double counting = 18931.56890627 -18787.10460578
entropy T*S EENTRO = 0.05032156
eigenvalues EBANDS = -2133.32025723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47470001 eV
energy without entropy = -383.52502157 energy(sigma->0) = -383.49147386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4467854E-03 (-0.2341997E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1475188 magnetization
Broyden mixing:
rms(total) = 0.68019E-03 rms(broyden)= 0.66996E-03
rms(prec ) = 0.76434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
8.0470 4.8725 2.5741 2.5741 1.5801 1.5801 1.5044 1.5044 1.0332 1.0332
0.8293 0.8293 1.0666 0.5466 0.5466 0.9121 0.9121 0.8426 0.8148 0.8148
0.6964 0.6964 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.73750939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25196524
PAW double counting = 18931.27271492 -18786.80853609
entropy T*S EENTRO = 0.05030568
eigenvalues EBANDS = -2133.27595643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47514680 eV
energy without entropy = -383.52545247 energy(sigma->0) = -383.49191536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1155417E-03 (-0.6164608E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1475016 magnetization
Broyden mixing:
rms(total) = 0.71444E-03 rms(broyden)= 0.71255E-03
rms(prec ) = 0.77926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
8.2543 4.9034 2.5891 2.5891 2.0119 2.0119 1.1323 1.1323 1.1946 1.1946
0.8293 0.8293 1.0215 1.0215 1.0056 0.8001 0.8001 0.5466 0.5466 0.8816
0.7798 0.6950 0.6950 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.76270661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25199583
PAW double counting = 18930.98419919 -18786.52003366
entropy T*S EENTRO = 0.05033980
eigenvalues EBANDS = -2133.25092617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47526234 eV
energy without entropy = -383.52560214 energy(sigma->0) = -383.49204227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6251012E-04 (-0.1893401E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1475106 magnetization
Broyden mixing:
rms(total) = 0.61164E-03 rms(broyden)= 0.61152E-03
rms(prec ) = 0.67322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
8.3054 5.3656 2.7831 2.6677 2.1197 2.1197 1.1534 1.1534 1.2661 1.2661
1.2579 0.8289 0.8289 0.5466 0.5466 0.3717 0.8076 0.8076 0.8990 0.8990
0.9033 0.8576 0.8576 0.7043 0.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.78153700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25182418
PAW double counting = 18930.84765810 -18786.38346985
entropy T*S EENTRO = 0.05032093
eigenvalues EBANDS = -2133.23199049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47532485 eV
energy without entropy = -383.52564578 energy(sigma->0) = -383.49209849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1040054E-03 (-0.3779995E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1475087 magnetization
Broyden mixing:
rms(total) = 0.34836E-03 rms(broyden)= 0.34776E-03
rms(prec ) = 0.37815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
8.4271 5.5812 2.7762 2.6232 2.1699 2.1699 1.6626 1.6626 1.1435 1.1435
0.8289 0.8289 1.0867 1.0867 1.0227 1.0227 0.5466 0.5466 0.3717 0.8087
0.8087 0.8328 0.8328 0.6952 0.6952 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.79580087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25200803
PAW double counting = 18930.65365473 -18786.18953109
entropy T*S EENTRO = 0.05033688
eigenvalues EBANDS = -2133.21796581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47542885 eV
energy without entropy = -383.52576573 energy(sigma->0) = -383.49220781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3615331E-04 (-0.1343068E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1475084 magnetization
Broyden mixing:
rms(total) = 0.19907E-03 rms(broyden)= 0.19736E-03
rms(prec ) = 0.21803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
8.5777 5.8354 3.5882 2.6103 2.4037 2.4037 2.1717 1.2803 1.2803 1.3924
1.0744 1.0744 0.8296 0.8296 1.0268 1.0268 0.5466 0.5466 0.3717 0.8146
0.8146 0.8832 0.8832 0.6941 0.6941 0.7157 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.81089062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25210476
PAW double counting = 18930.65437739 -18786.19028215
entropy T*S EENTRO = 0.05032351
eigenvalues EBANDS = -2133.20296717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47546501 eV
energy without entropy = -383.52578851 energy(sigma->0) = -383.49223951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3638796E-04 (-0.1481848E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1475186 magnetization
Broyden mixing:
rms(total) = 0.15451E-03 rms(broyden)= 0.15418E-03
rms(prec ) = 0.16619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
8.7402 6.4130 3.9130 2.6077 2.5052 2.0145 2.0145 1.1985 1.1985 1.3161
1.3161 0.8296 0.8296 1.1405 1.1405 1.0222 1.0222 0.5466 0.5466 0.3717
0.8143 0.8143 0.9036 0.9036 0.6939 0.6939 0.7092 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.82341148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25211187
PAW double counting = 18930.52088688 -18786.05678108
entropy T*S EENTRO = 0.05033882
eigenvalues EBANDS = -2133.19051566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47550139 eV
energy without entropy = -383.52584021 energy(sigma->0) = -383.49228100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4992897E-05 (-0.5130876E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1475186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14402.53016368
-Hartree energ DENC = -20759.82400407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25205976
PAW double counting = 18930.54587025 -18786.08177106
entropy T*S EENTRO = 0.05033329
eigenvalues EBANDS = -2133.18986382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47550639 eV
energy without entropy = -383.52583967 energy(sigma->0) = -383.49228415
--------------------------------------------------------------------------------------------------------
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 -57.5803 2 -57.4200 3 -57.9645 4 -57.6532 5 -57.5617
6 -58.0317 7 -93.0620 8 -93.5179 9 -93.0468 10 -92.7823
11 -92.7671 12 -93.1801 13 -93.5844 14 -93.1356 15 -92.8185
16 -92.7877 17 -79.3654 18 -79.7082 19 -80.4296 20 -80.2422
21 -79.5277 22 -79.8203 23 -80.5083 24 -80.3006 25 -71.9723
26 -72.2197 27 -72.2335 28 -71.9352 29 -72.1509 30 -72.3269
31 -41.6984 32 -41.6030 33 -43.4068 34 -41.2163 35 -41.1719
36 -41.2770 37 -41.7616 38 -41.7990 39 -41.7312 40 -44.7488
41 -44.6835 42 -39.7447 43 -39.7282 44 -39.7041 45 -39.7521
46 -39.7184 47 -39.7995 48 -42.9181 49 -42.9304 50 -42.8885
51 -42.9528 52 -41.7777 53 -41.6924 54 -43.5586 55 -41.4011
56 -41.3463 57 -41.4790 58 -41.8285 59 -41.8543 60 -41.8021
61 -44.8300 62 -44.7502 63 -39.9140 64 -39.8474 65 -39.8381
66 -39.8258 67 -39.7318 68 -39.7917 69 -42.9069 70 -42.9142
71 -43.0352 72 -43.0474
E-fermi : -5.1802 XC(G=0): -1.0318 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0711 2.00000
2 -25.0033 2.00000
3 -24.5229 2.00000
4 -24.4467 2.00000
5 -24.1707 2.00000
6 -24.0584 2.00000
7 -23.6620 2.00000
8 -23.5271 2.00000
9 -20.5137 2.00000
10 -20.5124 2.00000
11 -20.3305 2.00000
12 -20.3202 2.00000
13 -19.5444 2.00000
14 -19.5318 2.00000
15 -17.3087 2.00000
16 -17.2256 2.00000
17 -16.8231 2.00000
18 -16.6973 2.00000
19 -16.4164 2.00000
20 -16.2726 2.00000
21 -13.7226 2.00000
22 -13.5902 2.00000
23 -13.3787 2.00000
24 -13.2252 2.00000
25 -12.8027 2.00000
26 -12.7577 2.00000
27 -12.5701 2.00000
28 -12.5092 2.00000
29 -12.2685 2.00000
30 -12.1286 2.00000
31 -11.7112 2.00000
32 -11.6165 2.00000
33 -11.4419 2.00000
34 -11.3460 2.00000
35 -11.3068 2.00000
36 -11.2951 2.00000
37 -10.5652 2.00000
38 -10.5151 2.00000
39 -10.2557 2.00000
40 -10.1730 2.00000
41 -10.0213 2.00000
42 -9.9219 2.00000
43 -9.8623 2.00000
44 -9.7825 2.00000
45 -9.6589 2.00000
46 -9.6418 2.00000
47 -9.5512 2.00000
48 -9.5089 2.00000
49 -9.4449 2.00000
50 -9.3859 2.00000
51 -9.2945 2.00000
52 -9.1992 2.00000
53 -9.1573 2.00000
54 -9.0966 2.00000
55 -9.0771 2.00000
56 -8.9346 2.00000
57 -8.8157 2.00000
58 -8.7100 2.00000
59 -8.6378 2.00000
60 -8.6369 2.00000
61 -8.4784 2.00000
62 -8.4414 2.00000
63 -8.2224 2.00000
64 -8.1810 2.00000
65 -8.1108 2.00000
66 -8.0675 2.00000
67 -7.9215 2.00000
68 -7.9199 2.00000
69 -7.8638 2.00000
70 -7.7876 2.00000
71 -7.5300 2.00000
72 -7.4645 2.00000
73 -7.4390 2.00000
74 -7.3487 2.00000
75 -7.1985 2.00000
76 -7.1101 2.00000
77 -7.0647 2.00000
78 -7.0329 2.00000
79 -6.8829 2.00000
80 -6.8479 2.00000
81 -6.7796 2.00000
82 -6.7256 2.00000
83 -6.7119 2.00000
84 -6.5605 2.00000
85 -6.1015 2.00000
86 -6.0515 2.00000
87 -5.9448 2.00000
88 -5.8871 2.00001
89 -5.3912 2.05986
90 -5.3901 2.05901
91 -5.3400 1.97961
92 -5.3152 1.90152
93 -0.8334 -0.00000
94 -0.7628 -0.00000
95 -0.3729 -0.00000
96 -0.3122 -0.00000
97 -0.1968 -0.00000
98 -0.1076 -0.00000
99 -0.0475 -0.00000
100 -0.0151 -0.00000
101 0.1504 0.00000
102 0.2510 0.00000
103 0.2861 0.00000
104 0.3416 0.00000
105 0.3856 0.00000
106 0.4076 0.00000
107 0.5236 0.00000
108 0.5358 0.00000
109 0.5605 0.00000
110 0.6136 0.00000
111 0.6516 0.00000
112 0.6687 0.00000
113 0.6764 0.00000
114 0.7040 0.00000
115 0.7519 0.00000
116 0.7784 0.00000
117 0.8063 0.00000
118 0.8207 0.00000
119 0.8394 0.00000
120 0.8562 0.00000
121 0.9104 0.00000
122 0.9222 0.00000
123 0.9370 0.00000
124 1.0520 0.00000
125 1.0658 0.00000
126 1.0821 0.00000
127 1.0958 0.00000
128 1.1180 0.00000
129 1.1620 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -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 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.600 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 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4990.95241 3986.04272 5425.52226 644.40498 -455.93809 1347.17108
Hartree 6968.83422 6119.22446 7671.76129 545.67972 -384.41363 1298.30639
E(xc) -723.84906 -724.14677 -723.94041 0.26699 -0.29977 -0.07215
Local -13951.05993-12094.37614-15064.89121 -1182.51098 818.80489 -2647.54055
n-local -65.30618 -62.85519 -64.64962 -0.04110 -0.18756 -1.28504
augment 10.94324 10.19563 10.07545 -0.35594 1.45646 -0.05240
Kinetic 2746.28204 2742.16234 2722.18861 -7.02308 20.62580 3.92956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4405178 -10.9901966 -11.1708976 0.4205987 0.0481068 0.4568832
in kB -1.8586179 -1.9564715 -1.9886399 0.0748749 0.0085640 0.0813342
external PRESSURE = -1.9345764 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 0.135E-03 0.116E-05 -.133E-05
0.567E+02 0.183E+03 0.276E+02 -.564E+02 -.180E+03 -.273E+02 -.313E+00 -.303E+01 -.276E+00 0.189E-03 0.571E-04 -.378E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.250E+00 0.106E-03 0.355E-04 0.831E-05
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.305E+02 0.102E+03 0.265E+01 -.216E+00 0.258E+01 -.203E-03 0.137E-04 -.941E-04
0.720E+02 -.607E+02 -.956E+02 -.691E+02 0.602E+02 0.944E+02 -.284E+01 0.598E+00 0.118E+01 -.542E-03 0.745E-04 -.398E-03
0.531E+02 -.150E+03 -.631E+02 -.509E+02 0.149E+03 0.618E+02 -.220E+01 0.166E+01 0.124E+01 -.122E-03 -.214E-03 0.463E-04
0.832E+02 0.548E+02 -.121E+01 -.854E+02 -.566E+02 -.357E+00 0.219E+01 0.181E+01 0.157E+01 0.250E-03 0.345E-04 -.231E-04
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.259E+02 0.232E+02 0.158E+00 0.287E+01 -.165E+01 0.131E-03 -.304E-04 0.248E-04
-.235E+02 -.159E+03 0.262E+02 0.251E+02 0.162E+03 -.274E+02 -.162E+01 -.243E+01 0.124E+01 0.557E-03 0.120E-03 -.195E-03
-.475E+02 0.967E+02 0.765E+02 0.491E+02 -.975E+02 -.774E+02 -.159E+01 0.815E+00 0.842E+00 0.632E-03 0.104E-02 -.185E-04
0.166E+02 0.163E+03 -.764E+02 -.168E+02 -.165E+03 0.778E+02 0.203E+00 0.216E+01 -.132E+01 0.459E-03 -.375E-04 -.549E-03
-.363E+02 -.505E+02 -.466E+02 0.345E+02 0.533E+02 0.472E+02 0.175E+01 -.280E+01 -.634E+00 -.313E-03 0.151E-03 -.128E-03
-.412E+02 -.893E+02 -.560E+02 0.391E+02 0.889E+02 0.586E+02 0.201E+01 0.404E+00 -.264E+01 -.208E-03 -.178E-03 0.220E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.197E+01 0.224E+01 0.150E+01 0.227E-03 0.319E-03 -.486E-03
0.530E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.184E+01 0.340E+00 0.158E+01 -.303E-03 -.135E-03 -.434E-03
0.747E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.138E+01 0.185E+00 -.204E+01 -.725E-03 -.274E-04 -.630E-03
-.864E+02 -.641E+02 0.261E+03 0.122E+03 0.611E+02 -.272E+03 -.359E+02 0.295E+01 0.105E+02 0.365E-03 -.878E-04 0.683E-04
0.751E+02 -.561E+02 -.103E+03 -.820E+02 0.533E+02 0.121E+03 0.693E+01 0.285E+01 -.176E+02 0.519E-03 0.558E-04 -.211E-03
0.640E+02 -.111E+03 0.243E+03 -.303E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.218E-03 -.142E-03 0.517E-04
0.233E+03 -.228E+03 -.521E+02 -.217E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.847E+01 0.166E-03 -.956E-04 0.966E-04
-.321E+02 0.211E+02 0.293E+03 0.164E+02 -.497E+02 -.311E+03 0.157E+02 0.286E+02 0.184E+02 -.547E-03 0.431E-04 -.310E-04
-.207E+03 0.462E+02 -.833E+02 0.213E+03 -.445E+02 0.980E+02 -.533E+01 -.166E+01 -.147E+02 -.873E-04 0.677E-03 -.582E-03
-.861E+02 -.119E+03 0.250E+03 0.756E+02 0.858E+02 -.256E+03 0.105E+02 0.329E+02 0.559E+01 -.242E-03 -.217E-03 -.182E-05
-.309E+03 -.172E+03 -.278E+02 0.335E+03 0.158E+03 0.440E+01 -.263E+02 0.139E+02 0.234E+02 -.367E-03 -.221E-03 0.225E-04
-.564E+01 0.500E+02 -.688E+01 0.548E+01 -.516E+02 0.735E+01 0.164E+00 0.157E+01 -.494E+00 0.106E-02 0.494E-03 -.438E-03
0.970E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.112E+01 0.152E+02 -.315E+01 0.310E-03 0.163E-03 -.461E-03
0.132E+02 -.122E+03 0.712E+02 -.274E+02 0.123E+03 -.764E+02 0.142E+02 -.683E+00 0.519E+01 -.670E-03 0.253E-03 -.384E-03
-.395E+02 0.129E+03 -.655E-01 0.383E+02 -.130E+03 0.532E+00 0.112E+01 0.645E+00 -.437E+00 -.227E-03 0.128E-03 -.824E-03
-.678E+02 0.790E+02 -.211E+03 0.545E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.604E+01 0.638E-04 0.219E-03 -.357E-03
-.728E+02 0.183E+03 0.100E+03 0.589E+02 -.184E+03 -.106E+03 0.139E+02 0.116E+01 0.591E+01 -.647E-04 -.784E-04 -.192E-03
0.439E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 0.199E-04 0.177E-04 0.195E-05
0.899E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.230E-04 -.223E-04 0.583E-05
0.451E+02 -.468E+02 0.773E+02 -.512E+02 0.501E+02 -.812E+02 0.612E+01 -.339E+01 0.393E+01 0.774E-04 -.289E-04 0.131E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.431E-04 0.146E-04 -.326E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.285E-04 0.178E-04 0.474E-05
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.574E-04 0.737E-05 0.108E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.495E-05 0.725E-05 -.163E-04
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 0.588E-05 0.718E-05 0.284E-04
0.286E+01 0.677E+02 0.277E+02 0.391E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.309E-04 0.389E-06 -.115E-04
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.988E+02 0.457E+01 -.401E+01 0.565E+01 0.222E-04 -.101E-04 -.206E-04
0.113E+03 0.341E+00 -.449E+02 -.120E+03 -.221E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 -.306E-04 -.140E-04 0.462E-04
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 0.154E-03 -.165E-04 0.860E-04
0.830E+01 -.627E+02 -.272E+02 -.836E+01 0.652E+02 0.290E+02 0.559E-01 -.245E+01 -.189E+01 0.136E-03 -.373E-04 -.711E-04
-.124E+02 0.410E+02 -.863E+01 0.139E+02 -.431E+02 0.102E+02 -.149E+01 0.211E+01 -.160E+01 -.841E-04 0.209E-03 -.139E-03
-.637E+01 0.230E+02 0.567E+02 0.649E+01 -.238E+02 -.597E+02 -.135E+00 0.733E+00 0.299E+01 0.428E-04 0.165E-03 0.188E-03
0.262E+02 0.600E+02 -.162E+01 -.281E+02 -.620E+02 0.368E+00 0.194E+01 0.205E+01 0.125E+01 0.681E-04 0.164E-04 -.704E-04
-.165E+02 0.440E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.146E+01 -.123E+01 0.639E-04 0.593E-04 -.133E-03
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.250E+02 0.675E+01 -.225E+01 0.113E+01 -.196E-03 0.100E-03 -.810E-04
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.475E+02 0.834E+02 -.338E+01 -.421E+01 -.472E+01 0.161E-03 0.183E-03 0.996E-04
-.414E+02 -.377E+02 0.689E+02 0.464E+02 0.397E+02 -.737E+02 -.495E+01 -.207E+01 0.479E+01 -.493E-03 -.181E-03 0.403E-03
0.169E+01 -.543E+02 -.595E+02 -.621E+00 0.575E+02 0.658E+02 -.112E+01 -.317E+01 -.636E+01 -.127E-03 -.278E-03 -.597E-03
-.207E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.574E+00 -.890E-01 -.523E+01 -.458E-04 0.222E-04 -.232E-04
-.941E+02 0.160E+02 -.776E+01 0.990E+02 -.178E+02 0.692E+01 -.490E+01 0.182E+01 0.847E+00 -.541E-04 0.103E-04 -.215E-04
-.371E+02 -.626E+02 0.750E+02 0.401E+02 0.694E+02 -.779E+02 -.303E+01 -.684E+01 0.292E+01 -.545E-04 0.557E-05 -.218E-04
0.137E+02 -.472E+01 -.821E+02 -.137E+02 0.375E+01 0.875E+02 0.655E-01 0.984E+00 -.531E+01 -.962E-04 0.738E-04 -.947E-04
0.388E+02 0.251E+02 0.393E+01 -.420E+02 -.289E+02 -.626E+01 0.317E+01 0.374E+01 0.237E+01 -.206E-03 0.840E-04 -.157E-03
0.397E+02 -.661E+02 -.105E+02 -.418E+02 0.708E+02 0.966E+01 0.216E+01 -.477E+01 0.831E+00 -.102E-03 -.772E-04 -.731E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.261E-04 -.220E-04 0.130E-05
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 -.271E-04 -.297E-04 0.603E-04
0.618E+02 -.152E+02 -.419E+00 -.666E+02 0.128E+02 -.683E+00 0.474E+01 0.232E+01 0.110E+01 -.647E-04 -.715E-04 -.405E-05
-.355E+02 -.891E+02 0.868E+02 0.375E+02 0.954E+02 -.919E+02 -.202E+01 -.628E+01 0.504E+01 -.190E-04 0.583E-05 -.560E-04
-.375E+02 -.903E+02 -.712E+02 0.378E+02 0.964E+02 0.770E+02 -.343E+00 -.605E+01 -.571E+01 -.349E-04 0.301E-04 0.777E-04
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.543E+02 -.721E+00 0.155E+00 0.298E+01 0.269E-04 0.338E-04 -.569E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 0.993E-04 0.276E-04 -.108E-03
0.369E+02 0.444E+02 0.112E-01 -.396E+02 -.457E+02 0.972E+00 0.263E+01 0.134E+01 -.982E+00 -.871E-04 -.315E-05 -.935E-04
0.650E+01 0.173E+01 0.527E+02 -.704E+01 0.586E-01 -.552E+02 0.541E+00 -.179E+01 0.249E+01 -.798E-04 0.250E-04 -.322E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.428E+01 0.286E+02 0.232E+01 -.201E+01 -.195E+00 -.196E-03 0.115E-03 -.113E-03
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.286E+01 -.387E+00 -.114E-03 -.904E-04 -.876E-04
-.287E+02 -.578E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 0.555E-04 0.418E-03 0.686E-04
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.465E+02 -.567E+01 0.413E+01 -.148E+01 0.313E-03 -.202E-03 0.475E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 0.935E-05 0.960E-05 -.118E-04
-.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.539E+01 -.431E+01 -.482E-05 -.128E-04 -.252E-04
-----------------------------------------------------------------------------------------------
0.386E+02 -.583E+02 -.316E+02 -.639E-13 0.711E-13 0.568E-13 -.386E+02 0.583E+02 0.316E+02 0.705E-04 0.298E-02 -.715E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31059 10.55523 4.77412 -0.005761 -0.000025 -0.011320
7.86829 7.95069 4.04300 0.002180 -0.007163 0.002927
3.96275 9.13062 3.29408 0.001600 0.002037 -0.003140
19.50226 12.76417 7.41490 0.023586 0.005575 0.008545
16.61666 11.61026 7.45241 0.011690 0.028962 -0.010171
17.99783 15.50456 7.41257 0.000863 -0.009372 -0.001342
7.92712 9.81411 4.14669 -0.001876 -0.002231 0.002870
4.90958 10.72446 3.55960 0.003244 0.000500 0.005185
10.66967 10.80059 5.28889 0.009668 0.001366 0.003563
13.33770 9.50627 5.29143 -0.006240 0.006973 -0.036763
11.10132 8.45607 7.15616 0.003126 0.005598 -0.000151
18.32088 11.48720 6.70240 -0.008148 0.018581 -0.004354
19.42610 14.49610 6.74149 0.005970 -0.006002 -0.009085
19.22207 8.43220 6.64425 0.001020 0.003399 -0.006585
17.27419 6.40548 5.58646 -0.002315 -0.006797 -0.012069
17.12058 7.32187 8.51311 -0.006657 -0.005727 -0.030247
8.30353 10.47196 2.67744 -0.007050 -0.005792 -0.013102
9.12546 10.22210 5.21077 -0.005175 0.005240 -0.000944
5.64361 11.24190 2.14519 -0.012535 0.010396 -0.013660
3.84927 11.94579 3.96611 -0.017753 -0.002518 0.010398
18.23397 11.65284 5.05669 -0.012785 -0.001581 0.035229
18.90797 9.99102 7.06171 0.025674 -0.012839 0.006492
19.30085 14.27798 5.08434 0.006316 0.000950 0.009494
20.85327 15.32437 6.97701 0.003977 -0.005262 -0.022065
11.70998 9.54019 5.91396 -0.002925 0.007251 -0.016801
10.22703 9.21262 8.43662 0.014210 -0.003975 0.005182
13.97787 11.10974 5.36868 -0.036811 -0.018578 -0.023919
17.86065 7.38967 6.91402 -0.004727 0.009235 0.028635
18.17665 7.69718 9.81584 0.024550 0.022927 0.026539
18.32427 5.15066 5.02579 -0.015301 -0.000719 0.018026
5.96151 9.98310 5.65093 0.001274 0.001975 0.002564
6.54614 11.57209 5.13608 0.001574 -0.002171 -0.002767
7.53934 10.87966 2.21787 0.005382 -0.008109 0.003681
7.71320 7.49015 5.03020 -0.003858 -0.002059 0.000279
8.81994 7.56993 3.64151 -0.005778 -0.002268 0.001970
7.06511 7.61005 3.37190 -0.001127 -0.002978 0.000255
3.16750 9.25542 2.54311 -0.000712 0.000565 -0.000096
3.49622 8.77659 4.22683 -0.002536 0.001045 0.002441
4.63413 8.33385 2.93979 -0.003418 -0.003390 0.000467
5.08802 11.70430 1.49748 0.006285 -0.005784 0.011430
2.99702 11.69804 4.35595 0.014700 -0.002777 -0.004518
11.16333 11.19979 3.94136 -0.006138 0.000816 0.003192
10.63740 11.97739 6.20565 -0.003888 -0.006581 -0.001958
14.06715 8.46627 6.08591 -0.001763 0.017172 -0.014201
13.40702 9.15393 3.84108 -0.020962 -0.025949 0.007699
10.15844 7.47366 6.55038 -0.009576 -0.011901 0.000897
12.28721 7.77184 7.74290 -0.002591 -0.000465 0.001863
9.27900 9.54221 8.27102 -0.012472 0.001940 -0.001337
10.70729 9.82156 9.09587 -0.010008 -0.003322 -0.005036
14.68872 11.39593 4.69758 -0.007312 -0.007159 -0.009216
14.14632 11.54955 6.27083 -0.046938 0.021335 -0.032692
19.37373 12.79210 8.51077 0.017749 0.006785 -0.004050
20.52391 12.38955 7.22840 0.029625 0.016879 0.005171
18.61014 12.49555 4.72502 -0.007734 -0.001294 0.004196
16.61419 11.41597 8.53399 0.035316 0.014107 0.040715
15.97334 10.85839 6.97346 0.001176 -0.017713 0.038065
16.17297 12.60435 7.27633 0.019811 -0.045068 0.020344
17.97530 16.51284 6.97187 0.000097 0.010792 -0.004349
18.05966 15.61486 8.50678 0.004179 0.002045 -0.002995
17.03530 15.02183 7.18559 -0.000023 0.001652 -0.001662
19.53769 15.02708 4.51513 0.002970 0.003431 -0.007141
20.86435 16.02349 7.64710 0.001094 0.026476 0.022487
19.56712 8.33222 5.19264 0.004167 -0.000401 0.002294
20.39755 8.02515 7.46592 0.005499 -0.006054 0.006018
16.02105 5.76523 6.07882 0.000607 0.002446 0.001084
17.02863 7.26167 4.39254 -0.000087 0.005594 -0.004038
16.00350 8.30877 8.60728 0.004754 -0.010235 0.001766
16.60601 5.93229 8.68708 0.004867 -0.000696 -0.000853
18.37421 8.66959 10.03932 -0.007199 -0.012754 -0.005431
18.98801 7.11648 10.01354 -0.003058 -0.001449 -0.001040
19.06228 5.37160 4.36183 0.009223 0.001477 -0.012358
18.60945 4.39384 5.64375 -0.004785 0.003634 -0.010506
-----------------------------------------------------------------------------------
total drift: -0.000530 -0.010994 -0.007187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4755063873 eV
energy without entropy= -383.5258396732 energy(sigma->0) = -383.49228415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.233 0.014 3.213
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
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): 712.641
User time (sec): 637.903
System time (sec): 74.737
Elapsed time (sec): 714.819
Maximum memory used (kb): 1303100.
Average memory used (kb): N/A
Minor page faults: 376266
Major page faults: 0
Voluntary context switches: 13657