iterations/neb0_image04_iter43_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:12:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.557 0.581 0.503- 55 1.10 56 1.10 57 1.10 12 1.85
6 0.600 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.350- 45 1.48 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.65 21 1.66 5 1.85 4 1.86
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.66
21 0.606 0.583 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.96 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.461 0.556 0.350- 51 1.02 50 1.03 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.101- 19 0.97
41 0.100 0.584 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.447 0.455 0.255- 10 1.48
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.516- 11 1.49
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.03
51 0.466 0.578 0.411- 27 1.02
52 0.646 0.640 0.566- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.575- 5 1.10
56 0.538 0.540 0.471- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.02
72 0.619 0.219 0.375- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210834370 0.527814410 0.318502290
0.262621480 0.397195010 0.270604560
0.132512820 0.456478250 0.220396780
0.650945370 0.639020560 0.493509260
0.556619200 0.581376520 0.502880750
0.599536600 0.775557600 0.493120500
0.264492510 0.490304220 0.276988810
0.164226510 0.536054660 0.237767700
0.355878040 0.540382680 0.353553110
0.443336930 0.474182650 0.349853330
0.370376010 0.422579810 0.478077790
0.611796630 0.575228090 0.448177820
0.647366220 0.725252400 0.448272060
0.640579340 0.421710440 0.442831470
0.575413780 0.320562180 0.371617580
0.570208370 0.365985490 0.566870260
0.276666750 0.521437860 0.177866200
0.304424650 0.511500080 0.347512410
0.188472260 0.562255980 0.143537300
0.128887840 0.596530560 0.266248270
0.605723220 0.583492220 0.338577270
0.631125150 0.499977890 0.470564020
0.643903960 0.713700940 0.337818350
0.694589520 0.767378460 0.464076660
0.390101990 0.476876000 0.394959340
0.341023160 0.460209680 0.563361860
0.461460660 0.556474690 0.350001430
0.594899490 0.369997380 0.460636340
0.605495030 0.384879370 0.653895100
0.610168560 0.257781320 0.333802680
0.199206800 0.499207440 0.376922820
0.218958810 0.578620890 0.342394890
0.251729240 0.543873680 0.147864820
0.257330120 0.373756040 0.336007820
0.294261630 0.377853330 0.243977190
0.235855300 0.380490020 0.225699640
0.106051590 0.463090100 0.170282230
0.116837730 0.439092850 0.282703610
0.154693150 0.416359410 0.196862940
0.169742970 0.585442360 0.100616320
0.100323610 0.583965490 0.291648750
0.372444470 0.560201100 0.264248020
0.354947460 0.598843770 0.414720190
0.469238060 0.424758390 0.404807030
0.446515420 0.454682720 0.254670440
0.339063800 0.373400100 0.437318590
0.410129350 0.388382280 0.516443310
0.309528910 0.476820950 0.551875120
0.356893650 0.491160740 0.606956920
0.489256930 0.567759190 0.312448590
0.465716780 0.578288090 0.410581480
0.645937450 0.639821730 0.566342930
0.685086110 0.621037550 0.481248230
0.619414180 0.624245290 0.314544720
0.555586090 0.573151370 0.575368530
0.538092960 0.540255710 0.471206550
0.540010550 0.629050590 0.486974410
0.598735980 0.826059080 0.463722110
0.601612130 0.781141680 0.566160020
0.567309660 0.751678820 0.478366210
0.650970020 0.751434810 0.299733800
0.695070900 0.801710790 0.509260260
0.651881380 0.416970790 0.345899640
0.679805400 0.401343800 0.497743630
0.533649180 0.288762930 0.404278160
0.567107760 0.363345720 0.291957850
0.532782060 0.414940540 0.574125960
0.553452840 0.296132850 0.578378870
0.612002760 0.433764370 0.668264080
0.632685000 0.356110830 0.667323130
0.634662580 0.268650700 0.289398100
0.619410570 0.219466580 0.374578980
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)
0.21083437 0.52781441 0.31850229
0.26262148 0.39719501 0.27060456
0.13251282 0.45647825 0.22039678
0.65094537 0.63902056 0.49350926
0.55661920 0.58137652 0.50288075
0.59953660 0.77555760 0.49312050
0.26449251 0.49030422 0.27698881
0.16422651 0.53605466 0.23776770
0.35587804 0.54038268 0.35355311
0.44333693 0.47418265 0.34985333
0.37037601 0.42257981 0.47807779
0.61179663 0.57522809 0.44817782
0.64736622 0.72525240 0.44827206
0.64057934 0.42171044 0.44283147
0.57541378 0.32056218 0.37161758
0.57020837 0.36598549 0.56687026
0.27666675 0.52143786 0.17786620
0.30442465 0.51150008 0.34751241
0.18847226 0.56225598 0.14353730
0.12888784 0.59653056 0.26624827
0.60572322 0.58349222 0.33857727
0.63112515 0.49997789 0.47056402
0.64390396 0.71370094 0.33781835
0.69458952 0.76737846 0.46407666
0.39010199 0.47687600 0.39495934
0.34102316 0.46020968 0.56336186
0.46146066 0.55647469 0.35000143
0.59489949 0.36999738 0.46063634
0.60549503 0.38487937 0.65389510
0.61016856 0.25778132 0.33380268
0.19920680 0.49920744 0.37692282
0.21895881 0.57862089 0.34239489
0.25172924 0.54387368 0.14786482
0.25733012 0.37375604 0.33600782
0.29426163 0.37785333 0.24397719
0.23585530 0.38049002 0.22569964
0.10605159 0.46309010 0.17028223
0.11683773 0.43909285 0.28270361
0.15469315 0.41635941 0.19686294
0.16974297 0.58544236 0.10061632
0.10032361 0.58396549 0.29164875
0.37244447 0.56020110 0.26424802
0.35494746 0.59884377 0.41472019
0.46923806 0.42475839 0.40480703
0.44651542 0.45468272 0.25467044
0.33906380 0.37340010 0.43731859
0.41012935 0.38838228 0.51644331
0.30952891 0.47682095 0.55187512
0.35689365 0.49116074 0.60695692
0.48925693 0.56775919 0.31244859
0.46571678 0.57828809 0.41058148
0.64593745 0.63982173 0.56634293
0.68508611 0.62103755 0.48124823
0.61941418 0.62424529 0.31454472
0.55558609 0.57315137 0.57536853
0.53809296 0.54025571 0.47120655
0.54001055 0.62905059 0.48697441
0.59873598 0.82605908 0.46372211
0.60161213 0.78114168 0.56616002
0.56730966 0.75167882 0.47836621
0.65097002 0.75143481 0.29973380
0.69507090 0.80171079 0.50926026
0.65188138 0.41697079 0.34589964
0.67980540 0.40134380 0.49774363
0.53364918 0.28876293 0.40427816
0.56710776 0.36334572 0.29195785
0.53278206 0.41494054 0.57412596
0.55345284 0.29613285 0.57837887
0.61200276 0.43376437 0.66826408
0.63268500 0.35611083 0.66732313
0.63466258 0.26865070 0.28939810
0.61941057 0.21946658 0.37457898
position of ions in cartesian coordinates (Angst):
6.32503110 10.55628820 4.77753435
7.87864440 7.94390020 4.05906840
3.97538460 9.12956500 3.30595170
19.52836110 12.78041120 7.40263890
16.69857600 11.62753040 7.54321125
17.98609800 15.51115200 7.39680750
7.93477530 9.80608440 4.15483215
4.92679530 10.72109320 3.56651550
10.67634120 10.80765360 5.30329665
13.30010790 9.48365300 5.24779995
11.11128030 8.45159620 7.17116685
18.35389890 11.50456180 6.72266730
19.42098660 14.50504800 6.72408090
19.21738020 8.43420880 6.64247205
17.26241340 6.41124360 5.57426370
17.10625110 7.31970980 8.50305390
8.30000250 10.42875720 2.66799300
9.13273950 10.23000160 5.21268615
5.65416780 11.24511960 2.15305950
3.86663520 11.93061120 3.99372405
18.17169660 11.66984440 5.07865905
18.93375450 9.99955780 7.05846030
19.31711880 14.27401880 5.06727525
20.83768560 15.34756920 6.96114990
11.70305970 9.53752000 5.92439010
10.23069480 9.20419360 8.45042790
13.84381980 11.12949380 5.25002145
17.84698470 7.39994760 6.90954510
18.16485090 7.69758740 9.80842650
18.30505680 5.15562640 5.00704020
5.97620400 9.98414880 5.65384230
6.56876430 11.57241780 5.13592335
7.55187720 10.87747360 2.21797230
7.71990360 7.47512080 5.04011730
8.82784890 7.55706660 3.65965785
7.07565900 7.60980040 3.38549460
3.18154770 9.26180200 2.55423345
3.50513190 8.78185700 4.24055415
4.64079450 8.32718820 2.95294410
5.09228910 11.70884720 1.50924480
3.00970830 11.67930980 4.37473125
11.17333410 11.20402200 3.96372030
10.64842380 11.97687540 6.22080285
14.07714180 8.49516780 6.07210545
13.39546260 9.09365440 3.82005660
10.17191400 7.46800200 6.55977885
12.30388050 7.76764560 7.74664965
9.28586730 9.53641900 8.27812680
10.70680950 9.82321480 9.10435380
14.67770790 11.35518380 4.68672885
13.97150340 11.56576180 6.15872220
19.37812350 12.79643460 8.49514395
20.55258330 12.42075100 7.21872345
18.58242540 12.48490580 4.71817080
16.66758270 11.46302740 8.63052795
16.14278880 10.80511420 7.06809825
16.20031650 12.58101180 7.30461615
17.96207940 16.52118160 6.95583165
18.04836390 15.62283360 8.49240030
17.01928980 15.03357640 7.17549315
19.52910060 15.02869620 4.49600700
20.85212700 16.03421580 7.63890390
19.55644140 8.33941580 5.18849460
20.39416200 8.02687600 7.46615445
16.00947540 5.77525860 6.06417240
17.01323280 7.26691440 4.37936775
15.98346180 8.29881080 8.61188940
16.60358520 5.92265700 8.67568305
18.36008280 8.67528740 10.02396120
18.98055000 7.12221660 10.00984695
19.03987740 5.37301400 4.34097150
18.58231710 4.38933160 5.61868470
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 1418 (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) : 0.1448766E+04 (-0.4421061E+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 = 14394.75242984
-Hartree energ DENC = -19912.05260681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94760584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00987445
eigenvalues EBANDS = -1103.74104871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.76620680 eV
energy without entropy = 1448.75633235 energy(sigma->0) = 1448.76291532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220770E+04 (-0.1144330E+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 = 14394.75242984
-Hartree energ DENC = -19912.05260681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94760584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04389603
eigenvalues EBANDS = -2324.54493039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.99634670 eV
energy without entropy = 227.95245067 energy(sigma->0) = 227.98171469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930103E+03 (-0.5896685E+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 = 14394.75242984
-Hartree energ DENC = -19912.05260681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94760584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03678339
eigenvalues EBANDS = -2917.54808875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.01392430 eV
energy without entropy = -365.05070769 energy(sigma->0) = -365.02618543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6838357E+02 (-0.6814318E+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 = 14394.75242984
-Hartree energ DENC = -19912.05260681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94760584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03872991
eigenvalues EBANDS = -2985.93360218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39749121 eV
energy without entropy = -433.43622112 energy(sigma->0) = -433.41040118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1527770E+01 (-0.1525159E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2820812 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -19912.05260681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94760584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916136
eigenvalues EBANDS = -2987.46180385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92526143 eV
energy without entropy = -434.96442279 energy(sigma->0) = -434.93831522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594091E+02 (-0.1486998E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3813804 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20341.02235108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24676472
PAW double counting = 10137.76545980 -9992.27984437
entropy T*S EENTRO = 0.04521911
eigenvalues EBANDS = -2532.73373539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98435176 eV
energy without entropy = -389.02957088 energy(sigma->0) = -388.99942480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465681E+01 (-0.1318458E+01)
number of electron 184.0000002 magnetization
augmentation part 6.0939942 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
1.2909 1.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20483.56858033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43345517
PAW double counting = 15037.54623021 -14892.77666040
entropy T*S EENTRO = 0.02868314
eigenvalues EBANDS = -2394.17593410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51867087 eV
energy without entropy = -385.54735401 energy(sigma->0) = -385.52823192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1481854E+01 (-0.1926030E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1866641 magnetization
Broyden mixing:
rms(total) = 0.43093E+00 rms(broyden)= 0.43085E+00
rms(prec ) = 0.45094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
2.2348 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20557.56629796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45528019
PAW double counting = 17283.88569147 -17139.33140608
entropy T*S EENTRO = 0.05418136
eigenvalues EBANDS = -2322.52840082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03681641 eV
energy without entropy = -384.09099776 energy(sigma->0) = -384.05487686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5203342E+00 (-0.1505539E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1649454 magnetization
Broyden mixing:
rms(total) = 0.11653E+00 rms(broyden)= 0.11635E+00
rms(prec ) = 0.13633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.3334 1.0690 1.0690 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20638.35140157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45095643
PAW double counting = 18905.73743211 -18761.47056370
entropy T*S EENTRO = 0.03093749
eigenvalues EBANDS = -2244.90797840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51648221 eV
energy without entropy = -383.54741970 energy(sigma->0) = -383.52679471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7591152E-01 (-0.1734234E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1530566 magnetization
Broyden mixing:
rms(total) = 0.94836E-01 rms(broyden)= 0.94761E-01
rms(prec ) = 0.11125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
2.3036 1.1423 0.9040 0.7815 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20659.61823772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13710311
PAW double counting = 19058.47414075 -18914.20169204
entropy T*S EENTRO = 0.03781276
eigenvalues EBANDS = -2224.26383298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44057070 eV
energy without entropy = -383.47838346 energy(sigma->0) = -383.45317495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2560943E-01 (-0.1331265E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1477748 magnetization
Broyden mixing:
rms(total) = 0.94222E-01 rms(broyden)= 0.94057E-01
rms(prec ) = 0.11162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
2.2544 1.3339 1.0821 1.0821 0.9111 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20668.09555870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26518922
PAW double counting = 19045.98527335 -18901.67545990
entropy T*S EENTRO = 0.05468892
eigenvalues EBANDS = -2215.94322960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41496127 eV
energy without entropy = -383.46965019 energy(sigma->0) = -383.43319091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1545813E-01 (-0.1382017E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1484360 magnetization
Broyden mixing:
rms(total) = 0.11837E+00 rms(broyden)= 0.11803E+00
rms(prec ) = 0.13372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.0466 1.9382 1.0705 1.0705 0.6388 0.6388 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20680.50449038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45717409
PAW double counting = 19033.53226090 -18889.17186593
entropy T*S EENTRO = 0.05530420
eigenvalues EBANDS = -2203.76202146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39950314 eV
energy without entropy = -383.45480734 energy(sigma->0) = -383.41793787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2604128E-01 (-0.2588200E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1497741 magnetization
Broyden mixing:
rms(total) = 0.51854E-01 rms(broyden)= 0.51391E-01
rms(prec ) = 0.66578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.3352 2.3352 1.0892 1.0892 0.6754 0.6754 0.6235 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20690.57916514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63226037
PAW double counting = 19027.04373176 -18882.65815899
entropy T*S EENTRO = 0.05434635
eigenvalues EBANDS = -2193.86061165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37346186 eV
energy without entropy = -383.42780820 energy(sigma->0) = -383.39157731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1010494E-01 (-0.1917129E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1446583 magnetization
Broyden mixing:
rms(total) = 0.58056E-01 rms(broyden)= 0.57891E-01
rms(prec ) = 0.67849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.4760 2.4760 1.1018 1.1018 0.8673 0.6043 0.6043 0.3544 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20707.28356111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92040759
PAW double counting = 19024.48204165 -18880.06411439
entropy T*S EENTRO = 0.04860589
eigenvalues EBANDS = -2177.46087199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36335692 eV
energy without entropy = -383.41196280 energy(sigma->0) = -383.37955888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1750212E-02 (-0.1836721E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1430475 magnetization
Broyden mixing:
rms(total) = 0.55324E-01 rms(broyden)= 0.55157E-01
rms(prec ) = 0.64438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.8821 2.6242 1.1366 1.1366 1.0448 0.7678 0.7678 0.3526 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20712.62868390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99372033
PAW double counting = 19016.92096107 -18872.49009179
entropy T*S EENTRO = 0.05137227
eigenvalues EBANDS = -2172.20302013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36160671 eV
energy without entropy = -383.41297898 energy(sigma->0) = -383.37873080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3835974E-03 (-0.1043039E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1426775 magnetization
Broyden mixing:
rms(total) = 0.25909E-01 rms(broyden)= 0.25870E-01
rms(prec ) = 0.32064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.0981 2.5612 1.2247 1.2247 1.0033 0.8365 0.8365 0.7255 0.3574 0.3574
0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20725.08058297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15251508
PAW double counting = 18996.46497265 -18852.01436091
entropy T*S EENTRO = 0.04980851
eigenvalues EBANDS = -2159.92771090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36122311 eV
energy without entropy = -383.41103162 energy(sigma->0) = -383.37782595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8497312E-02 (-0.5331880E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1423120 magnetization
Broyden mixing:
rms(total) = 0.11738E-01 rms(broyden)= 0.11674E-01
rms(prec ) = 0.17105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
3.9289 2.4873 1.5585 1.5585 1.0532 1.0532 0.7940 0.7940 0.7603 0.3561
0.3527 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20732.27499604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21492698
PAW double counting = 18985.93784803 -18841.48489480
entropy T*S EENTRO = 0.05002171
eigenvalues EBANDS = -2152.80676174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36972042 eV
energy without entropy = -383.41974213 energy(sigma->0) = -383.38639432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1430883E-01 (-0.4448077E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1421466 magnetization
Broyden mixing:
rms(total) = 0.91349E-02 rms(broyden)= 0.90906E-02
rms(prec ) = 0.11381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
4.6905 2.4455 2.4455 1.1514 1.1514 0.9327 0.9327 0.9533 0.7681 0.7681
0.3549 0.3528 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20743.68913163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29255741
PAW double counting = 18967.84017354 -18823.38038972
entropy T*S EENTRO = 0.04977758
eigenvalues EBANDS = -2141.49115186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38402925 eV
energy without entropy = -383.43380683 energy(sigma->0) = -383.40062178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7999642E-02 (-0.2330792E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1420545 magnetization
Broyden mixing:
rms(total) = 0.11668E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.12987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
4.9822 2.4895 2.4895 1.1474 1.1474 1.0491 1.0491 1.0189 0.7298 0.7298
0.5563 0.3532 0.3532 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20747.97309900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31515287
PAW double counting = 18965.37129051 -18820.91226575
entropy T*S EENTRO = 0.04990304
eigenvalues EBANDS = -2137.23714600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39202889 eV
energy without entropy = -383.44193193 energy(sigma->0) = -383.40866324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4541164E-02 (-0.3774726E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1419825 magnetization
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14704E-01
rms(prec ) = 0.16226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
5.6783 2.6455 2.4927 1.4976 1.2172 1.2172 0.8865 0.8865 0.9795 0.8036
0.8036 0.7990 0.3553 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20749.14669301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31590971
PAW double counting = 18968.47900322 -18824.01967054
entropy T*S EENTRO = 0.04998418
eigenvalues EBANDS = -2136.06923906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39657006 eV
energy without entropy = -383.44655423 energy(sigma->0) = -383.41323145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7822661E-02 (-0.1520100E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1417166 magnetization
Broyden mixing:
rms(total) = 0.78601E-02 rms(broyden)= 0.78048E-02
rms(prec ) = 0.90071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
6.3262 2.8145 2.3432 2.3432 1.1655 1.1655 0.9326 0.9326 0.9924 0.7636
0.7636 0.7232 0.7232 0.3553 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20750.91320414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30642652
PAW double counting = 18974.06365745 -18829.60203817
entropy T*S EENTRO = 0.04943654
eigenvalues EBANDS = -2134.30280635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40439272 eV
energy without entropy = -383.45382926 energy(sigma->0) = -383.42087157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4070649E-02 (-0.4245018E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1416732 magnetization
Broyden mixing:
rms(total) = 0.56220E-02 rms(broyden)= 0.56104E-02
rms(prec ) = 0.63640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
6.5835 3.0968 2.1289 2.1289 1.2553 1.2553 1.1867 1.1867 0.9033 0.7692
0.7692 0.7995 0.7995 0.7477 0.3553 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20751.46644064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29964808
PAW double counting = 18977.01016813 -18832.54742193
entropy T*S EENTRO = 0.04970616
eigenvalues EBANDS = -2133.74825861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40846337 eV
energy without entropy = -383.45816953 energy(sigma->0) = -383.42503209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1612928E-02 (-0.1689123E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1417319 magnetization
Broyden mixing:
rms(total) = 0.25256E-02 rms(broyden)= 0.25070E-02
rms(prec ) = 0.28236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
6.9606 3.2214 2.2662 1.6076 1.6076 1.2843 1.2843 1.1720 0.9715 0.8185
0.8185 0.7592 0.7592 0.7697 0.7697 0.3553 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20751.70836779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29696888
PAW double counting = 18976.64905210 -18832.18667639
entropy T*S EENTRO = 0.04994983
eigenvalues EBANDS = -2133.50513837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41007630 eV
energy without entropy = -383.46002613 energy(sigma->0) = -383.42672624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1342917E-02 (-0.4588861E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1415753 magnetization
Broyden mixing:
rms(total) = 0.23924E-02 rms(broyden)= 0.23898E-02
rms(prec ) = 0.26793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
7.2715 3.6610 2.3586 2.0559 1.4032 1.4032 1.3969 1.3969 1.0328 1.0328
0.7662 0.7662 0.8157 0.8157 0.8669 0.7581 0.3553 0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20751.90842291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29645227
PAW double counting = 18976.55924131 -18832.09725415
entropy T*S EENTRO = 0.05000188
eigenvalues EBANDS = -2133.30557305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41141921 eV
energy without entropy = -383.46142109 energy(sigma->0) = -383.42808651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1902809E-02 (-0.1006409E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1415776 magnetization
Broyden mixing:
rms(total) = 0.15852E-02 rms(broyden)= 0.15803E-02
rms(prec ) = 0.18415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
7.8956 4.0461 2.4312 2.4312 1.4059 1.4059 1.5053 1.5053 0.9701 0.9701
0.9368 0.9368 0.7655 0.7655 0.8179 0.8179 0.7634 0.3530 0.3530 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.10911830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29398300
PAW double counting = 18977.83071572 -18833.36886520
entropy T*S EENTRO = 0.04995657
eigenvalues EBANDS = -2133.10412926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41332202 eV
energy without entropy = -383.46327860 energy(sigma->0) = -383.42997421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7322818E-03 (-0.3926378E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1415552 magnetization
Broyden mixing:
rms(total) = 0.75114E-03 rms(broyden)= 0.74548E-03
rms(prec ) = 0.85524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
8.0470 4.6934 2.5347 2.5347 1.3843 1.3843 1.3949 1.3949 1.0274 1.0274
1.0586 1.0586 0.7598 0.7598 0.8209 0.8209 0.8230 0.7556 0.3530 0.3530
0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.18275455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29212069
PAW double counting = 18976.77299068 -18832.31097421
entropy T*S EENTRO = 0.04991065
eigenvalues EBANDS = -2133.02948301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41405430 eV
energy without entropy = -383.46396496 energy(sigma->0) = -383.43069119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3071668E-03 (-0.1206179E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1415446 magnetization
Broyden mixing:
rms(total) = 0.79547E-03 rms(broyden)= 0.79450E-03
rms(prec ) = 0.93283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
8.2174 4.8490 2.5981 2.5981 1.8701 1.8701 1.3389 1.3389 1.2076 1.2076
0.7651 0.7651 0.8241 0.8241 0.9605 0.9605 0.8803 0.7783 0.7783 0.3530
0.3530 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.20795123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29190545
PAW double counting = 18977.04500521 -18832.58314183
entropy T*S EENTRO = 0.04994364
eigenvalues EBANDS = -2133.00425816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41436147 eV
energy without entropy = -383.46430511 energy(sigma->0) = -383.43100935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2318299E-03 (-0.9578756E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1414999 magnetization
Broyden mixing:
rms(total) = 0.54203E-03 rms(broyden)= 0.54149E-03
rms(prec ) = 0.59533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
8.3712 5.2660 2.7323 2.7323 1.7239 1.7239 1.4262 1.4262 1.1378 1.1378
1.0754 1.0754 1.0075 0.7634 0.7634 0.8173 0.8173 0.8256 0.8256 0.7475
0.3530 0.3530 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.23697064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29207570
PAW double counting = 18976.84725789 -18832.38543103
entropy T*S EENTRO = 0.04990698
eigenvalues EBANDS = -2132.97556764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41459330 eV
energy without entropy = -383.46450028 energy(sigma->0) = -383.43122896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1126584E-03 (-0.4895881E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1415123 magnetization
Broyden mixing:
rms(total) = 0.36270E-03 rms(broyden)= 0.36015E-03
rms(prec ) = 0.39895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
8.4853 5.4561 3.0039 2.5745 2.1013 1.5472 1.5472 1.3549 1.3549 1.2181
1.2181 1.0252 1.0252 0.3530 0.3530 0.3553 0.7647 0.7647 0.8236 0.8236
0.9138 0.7880 0.7880 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.24697312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29181260
PAW double counting = 18976.42283330 -18831.96099335
entropy T*S EENTRO = 0.04986833
eigenvalues EBANDS = -2132.96538916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41470596 eV
energy without entropy = -383.46457429 energy(sigma->0) = -383.43132874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3438634E-04 (-0.4059787E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1415546 magnetization
Broyden mixing:
rms(total) = 0.37591E-03 rms(broyden)= 0.37570E-03
rms(prec ) = 0.40949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
8.5464 5.7595 3.1911 2.5759 2.2108 1.4667 1.4667 1.1273 1.1273 1.3872
1.3872 0.3530 0.3530 0.3553 0.7639 0.7639 1.0541 1.0541 0.8210 0.8210
1.0154 1.0154 0.8228 0.8228 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.24962823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29166149
PAW double counting = 18976.29167703 -18831.82976667
entropy T*S EENTRO = 0.04987131
eigenvalues EBANDS = -2132.96269072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41474035 eV
energy without entropy = -383.46461166 energy(sigma->0) = -383.43136412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3766080E-04 (-0.1383487E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1415519 magnetization
Broyden mixing:
rms(total) = 0.31528E-03 rms(broyden)= 0.31525E-03
rms(prec ) = 0.34932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
8.6640 6.0486 3.5480 2.4698 2.4698 1.5462 1.5462 1.5966 1.1480 1.1480
1.1531 1.1531 1.1542 1.1542 0.3530 0.3530 0.3553 0.7644 0.7644 0.8222
0.8222 1.0320 0.8322 0.8322 0.7702 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.25725306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29175563
PAW double counting = 18976.37606037 -18831.91420854
entropy T*S EENTRO = 0.04986941
eigenvalues EBANDS = -2132.95513726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41477801 eV
energy without entropy = -383.46464742 energy(sigma->0) = -383.43140114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2343330E-04 (-0.1006821E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1415403 magnetization
Broyden mixing:
rms(total) = 0.15315E-03 rms(broyden)= 0.15296E-03
rms(prec ) = 0.17566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
8.6758 6.3162 3.7465 2.5052 2.5052 1.6969 1.6969 1.6993 1.1730 1.1730
1.2907 1.2907 0.3530 0.3530 0.3553 0.7646 0.7646 1.0673 1.0673 0.8228
0.8228 1.0020 0.8617 0.8617 0.8156 0.8156 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.26398790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29183632
PAW double counting = 18976.43386258 -18831.97204516
entropy T*S EENTRO = 0.04987730
eigenvalues EBANDS = -2132.94848002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41480144 eV
energy without entropy = -383.46467874 energy(sigma->0) = -383.43142721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1459604E-04 (-0.6273445E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1415384 magnetization
Broyden mixing:
rms(total) = 0.63865E-04 rms(broyden)= 0.63242E-04
rms(prec ) = 0.71543E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
8.7396 6.5361 4.1442 2.6230 2.4295 2.0480 1.6455 1.6455 1.1411 1.1411
1.2411 1.2411 0.3530 0.3530 0.3553 0.7645 0.7645 1.1540 1.0079 1.0079
1.0335 1.0335 0.8233 0.8233 0.8699 0.7923 0.7923 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.26691953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29180219
PAW double counting = 18976.47188725 -18832.01006819
entropy T*S EENTRO = 0.04988567
eigenvalues EBANDS = -2132.94553886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41481604 eV
energy without entropy = -383.46470170 energy(sigma->0) = -383.43144459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6888251E-05 (-0.2914525E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1415384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14394.75242984
-Hartree energ DENC = -20752.27078965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29185326
PAW double counting = 18976.46564585 -18832.00381937
entropy T*S EENTRO = 0.04988839
eigenvalues EBANDS = -2132.94173685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41482292 eV
energy without entropy = -383.46471131 energy(sigma->0) = -383.43145239
--------------------------------------------------------------------------------------------------------
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 -57.5506 2 -57.3846 3 -57.9488 4 -57.6426 5 -57.5446
6 -58.0458 7 -93.0245 8 -93.4840 9 -93.0029 10 -92.7403
11 -92.7826 12 -93.1576 13 -93.5927 14 -93.1633 15 -92.8572
16 -92.8230 17 -79.3311 18 -79.6666 19 -80.4270 20 -80.2226
21 -79.5647 22 -79.8309 23 -80.5072 24 -80.2829 25 -71.9711
26 -72.2545 27 -72.1604 28 -71.9776 29 -72.1954 30 -72.3619
31 -41.6895 32 -41.5911 33 -43.3713 34 -41.1932 35 -41.1502
36 -41.2528 37 -41.7481 38 -41.7791 39 -41.7107 40 -44.7266
41 -44.6522 42 -39.7091 43 -39.7643 44 -39.6624 45 -39.8012
46 -39.6988 47 -39.8238 48 -42.9563 49 -42.9475 50 -42.6776
51 -42.8752 52 -41.8139 53 -41.7258 54 -43.5872 55 -41.4073
56 -41.3549 57 -41.4577 58 -41.8179 59 -41.8490 60 -41.7915
61 -44.8309 62 -44.7793 63 -39.9302 64 -39.8517 65 -39.8788
66 -39.8459 67 -39.7618 68 -39.8104 69 -42.9085 70 -42.9345
71 -43.0848 72 -43.0679
E-fermi : -5.2221 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0722 2.00000
2 -24.9920 2.00000
3 -24.5238 2.00000
4 -24.4317 2.00000
5 -24.1788 2.00000
6 -24.0136 2.00000
7 -23.6764 2.00000
8 -23.4889 2.00000
9 -20.5401 2.00000
10 -20.5313 2.00000
11 -20.3529 2.00000
12 -20.3234 2.00000
13 -19.5692 2.00000
14 -19.5287 2.00000
15 -17.3295 2.00000
16 -17.2109 2.00000
17 -16.8509 2.00000
18 -16.6820 2.00000
19 -16.4287 2.00000
20 -16.2589 2.00000
21 -13.7338 2.00000
22 -13.5787 2.00000
23 -13.3939 2.00000
24 -13.2092 2.00000
25 -12.8096 2.00000
26 -12.7825 2.00000
27 -12.5678 2.00000
28 -12.5024 2.00000
29 -12.2873 2.00000
30 -12.1003 2.00000
31 -11.7354 2.00000
32 -11.5829 2.00000
33 -11.4849 2.00000
34 -11.3397 2.00000
35 -11.3177 2.00000
36 -11.0747 2.00000
37 -10.5738 2.00000
38 -10.5296 2.00000
39 -10.2811 2.00000
40 -10.1676 2.00000
41 -10.0238 2.00000
42 -9.9133 2.00000
43 -9.8618 2.00000
44 -9.7701 2.00000
45 -9.6864 2.00000
46 -9.6380 2.00000
47 -9.5381 2.00000
48 -9.5128 2.00000
49 -9.4022 2.00000
50 -9.3891 2.00000
51 -9.3139 2.00000
52 -9.2271 2.00000
53 -9.1171 2.00000
54 -9.0738 2.00000
55 -9.0616 2.00000
56 -8.9158 2.00000
57 -8.8262 2.00000
58 -8.6920 2.00000
59 -8.6487 2.00000
60 -8.6230 2.00000
61 -8.5054 2.00000
62 -8.4446 2.00000
63 -8.2133 2.00000
64 -8.1815 2.00000
65 -8.1207 2.00000
66 -8.0567 2.00000
67 -7.9050 2.00000
68 -7.8958 2.00000
69 -7.8469 2.00000
70 -7.7760 2.00000
71 -7.5450 2.00000
72 -7.4814 2.00000
73 -7.4587 2.00000
74 -7.3397 2.00000
75 -7.2206 2.00000
76 -7.1285 2.00000
77 -7.0930 2.00000
78 -6.9858 2.00000
79 -6.8937 2.00000
80 -6.8194 2.00000
81 -6.8082 2.00000
82 -6.7038 2.00000
83 -6.6889 2.00000
84 -6.5280 2.00000
85 -6.1213 2.00000
86 -6.0609 2.00000
87 -5.9103 2.00001
88 -5.8651 2.00005
89 -5.4347 2.06101
90 -5.4209 2.04908
91 -5.3837 1.98421
92 -5.3581 1.90563
93 -0.8306 -0.00000
94 -0.7557 -0.00000
95 -0.3890 -0.00000
96 -0.3243 -0.00000
97 -0.2067 -0.00000
98 -0.1071 -0.00000
99 -0.0419 -0.00000
100 -0.0228 -0.00000
101 0.1559 0.00000
102 0.2422 0.00000
103 0.2707 0.00000
104 0.3364 0.00000
105 0.3887 0.00000
106 0.3983 0.00000
107 0.5126 0.00000
108 0.5228 0.00000
109 0.5481 0.00000
110 0.6165 0.00000
111 0.6290 0.00000
112 0.6679 0.00000
113 0.6839 0.00000
114 0.7050 0.00000
115 0.7585 0.00000
116 0.7849 0.00000
117 0.8026 0.00000
118 0.8211 0.00000
119 0.8403 0.00000
120 0.8607 0.00000
121 0.9043 0.00000
122 0.9205 0.00000
123 0.9443 0.00000
124 1.0467 0.00000
125 1.0737 0.00000
126 1.0810 0.00000
127 1.0954 0.00000
128 1.1139 0.00000
129 1.1563 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.442 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.003 0.004 0.005 -0.002 8.431 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.282 -3.090 0.097 0.197 -0.035 0.014 0.031 -0.006
-3.090 1.339 -0.073 -0.157 0.034 -0.008 -0.017 0.004
0.097 -0.073 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.197 -0.157 -0.001 1.589 0.003 -0.003 0.131 -0.002
-0.035 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4941.64193 4001.46791 5451.62972 630.75402 -457.72237 1307.11620
Hartree 6926.49536 6127.17488 7698.60152 543.15361 -389.77394 1273.15598
E(xc) -723.91424 -724.19302 -724.05799 0.22780 -0.30717 -0.11547
Local -13857.90270-12117.79198-15120.11018 -1168.48409 826.99226 -2583.92347
n-local -65.17484 -62.26610 -63.62982 -0.47439 0.20017 -2.02113
augment 10.88221 10.15824 10.00951 -0.29698 1.40702 0.00343
Kinetic 2746.32051 2741.96958 2723.34706 -4.09927 19.49952 6.12898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8890108 -10.7177452 -11.4474408 0.7807156 0.2954988 0.3445250
in kB -1.5824191 -1.9079698 -2.0378700 0.1389828 0.0526046 0.0613322
external PRESSURE = -1.8427530 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
-----------------------------------------------------------------------------------------------
0.975E+02 -.322E+02 -.107E+03 -.964E+02 0.309E+02 0.103E+03 -.107E+01 0.130E+01 0.329E+01 0.135E-04 -.452E-04 0.871E-04
0.568E+02 0.183E+03 0.260E+02 -.565E+02 -.180E+03 -.256E+02 -.358E+00 -.311E+01 -.306E+00 0.768E-04 -.236E-04 0.428E-04
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.110E+03 -.247E+02 -.171E+01 -.256E+01 -.272E+00 0.214E-04 0.295E-04 0.280E-04
-.134E+03 -.309E+02 -.103E+03 0.132E+03 0.312E+02 0.999E+02 0.256E+01 -.254E+00 0.259E+01 -.268E-04 0.310E-04 0.122E-04
0.762E+02 -.617E+02 -.104E+03 -.732E+02 0.618E+02 0.103E+03 -.328E+01 -.202E+00 0.479E+00 -.808E-04 0.518E-04 0.396E-04
0.536E+02 -.149E+03 -.616E+02 -.514E+02 0.148E+03 0.603E+02 -.219E+01 0.167E+01 0.125E+01 -.153E-04 -.632E-04 0.839E-04
0.826E+02 0.542E+02 -.261E+01 -.849E+02 -.561E+02 0.105E+01 0.236E+01 0.185E+01 0.153E+01 0.181E-03 -.837E-05 0.156E-03
0.116E+03 0.231E+02 -.194E+02 -.116E+03 -.259E+02 0.213E+02 0.139E+00 0.275E+01 -.183E+01 0.706E-04 -.880E-04 0.398E-04
-.205E+02 -.161E+03 0.232E+02 0.221E+02 0.163E+03 -.247E+02 -.170E+01 -.244E+01 0.146E+01 -.731E-06 -.201E-03 0.126E-03
-.548E+02 0.101E+03 0.770E+02 0.564E+02 -.102E+03 -.776E+02 -.139E+01 0.231E+00 0.805E+00 -.218E-03 0.972E-04 0.418E-04
0.151E+02 0.163E+03 -.785E+02 -.154E+02 -.165E+03 0.796E+02 0.240E+00 0.214E+01 -.111E+01 -.116E-03 0.256E-03 0.758E-04
-.428E+02 -.488E+02 -.439E+02 0.409E+02 0.521E+02 0.455E+02 0.191E+01 -.329E+01 -.164E+01 0.636E-05 -.841E-04 -.689E-04
-.383E+02 -.900E+02 -.543E+02 0.366E+02 0.895E+02 0.570E+02 0.170E+01 0.506E+00 -.264E+01 -.566E-04 -.891E-04 0.545E-05
-.207E+03 0.103E+03 0.504E+02 0.209E+03 -.106E+03 -.520E+02 -.207E+01 0.211E+01 0.155E+01 0.225E-03 0.268E-03 -.277E-04
0.518E+02 0.991E+02 0.872E+02 -.538E+02 -.996E+02 -.890E+02 0.207E+01 0.630E+00 0.184E+01 -.240E-03 0.297E-04 -.992E-04
0.751E+02 0.112E+03 -.100E+03 -.764E+02 -.112E+03 0.102E+03 0.135E+01 0.169E+00 -.181E+01 -.198E-03 -.117E-04 0.101E-03
-.845E+02 -.555E+02 0.265E+03 0.120E+03 0.502E+02 -.276E+03 -.351E+02 0.535E+01 0.113E+02 0.169E-03 -.697E-04 -.490E-04
0.760E+02 -.589E+02 -.102E+03 -.828E+02 0.563E+02 0.120E+03 0.680E+01 0.264E+01 -.172E+02 0.199E-03 -.130E-03 0.268E-03
0.650E+02 -.114E+03 0.243E+03 -.311E+02 0.105E+03 -.242E+03 -.339E+02 0.864E+01 -.136E+01 0.191E-04 -.103E-03 -.663E-04
0.234E+03 -.228E+03 -.550E+02 -.218E+03 0.261E+03 0.476E+02 -.159E+02 -.332E+02 0.752E+01 -.558E-04 -.215E-03 0.177E-03
-.168E+02 0.179E+02 0.288E+03 -.197E+01 -.455E+02 -.304E+03 0.188E+02 0.276E+02 0.171E+02 -.633E-04 -.622E-04 -.244E-03
-.212E+03 0.478E+02 -.791E+02 0.217E+03 -.462E+02 0.934E+02 -.578E+01 -.162E+01 -.143E+02 0.926E-04 0.906E-04 0.160E-04
-.897E+02 -.114E+03 0.252E+03 0.807E+02 0.809E+02 -.258E+03 0.898E+01 0.335E+02 0.558E+01 0.468E-05 -.504E-04 -.144E-03
-.307E+03 -.175E+03 -.267E+02 0.333E+03 0.162E+03 0.262E+01 -.261E+02 0.134E+02 0.239E+02 -.140E-03 -.586E-04 0.106E-03
-.536E+01 0.522E+02 -.128E+02 0.504E+01 -.534E+02 0.139E+02 0.253E+00 0.115E+01 -.113E+01 -.571E-04 0.356E-04 0.143E-03
0.964E+02 0.424E+02 -.203E+03 -.953E+02 -.579E+02 0.207E+03 -.103E+01 0.155E+02 -.346E+01 0.192E-04 -.482E-04 -.456E-04
0.421E+01 -.131E+03 0.818E+02 -.207E+02 0.134E+03 -.910E+02 0.171E+02 -.266E+01 0.897E+01 -.289E-03 -.176E-04 -.681E-04
-.383E+02 0.127E+03 0.151E+01 0.372E+02 -.128E+03 -.130E+01 0.121E+01 0.523E+00 -.348E+00 -.740E-04 0.861E-04 -.124E-04
-.673E+02 0.797E+02 -.211E+03 0.539E+02 -.850E+02 0.217E+03 0.134E+02 0.545E+01 -.608E+01 0.103E-03 0.610E-04 -.296E-04
-.727E+02 0.182E+03 0.999E+02 0.590E+02 -.183E+03 -.106E+03 0.137E+02 0.952E+00 0.583E+01 0.525E-04 0.512E-04 0.442E-04
0.439E+02 0.277E+02 -.720E+02 -.455E+02 -.304E+02 0.763E+02 0.163E+01 0.270E+01 -.421E+01 -.282E-06 -.454E-05 0.318E-04
0.861E+01 -.741E+02 -.424E+02 -.746E+01 0.789E+02 0.442E+02 -.117E+01 -.485E+01 -.176E+01 0.780E-05 -.871E-05 0.297E-04
0.438E+02 -.500E+02 0.765E+02 -.497E+02 0.536E+02 -.803E+02 0.596E+01 -.369E+01 0.384E+01 0.183E-04 -.117E-04 -.101E-04
0.266E+02 0.635E+02 -.495E+02 -.274E+02 -.659E+02 0.543E+02 0.738E+00 0.235E+01 -.481E+01 0.209E-04 -.298E-05 0.134E-04
-.362E+02 0.604E+02 0.335E+02 0.409E+02 -.623E+02 -.354E+02 -.465E+01 0.193E+01 0.196E+01 0.197E-04 -.104E-04 0.989E-05
0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.387E+01 0.168E+01 0.329E+01 0.148E-04 -.112E-04 -.110E-05
0.718E+02 0.140E+02 0.470E+02 -.756E+02 -.134E+02 -.506E+02 0.387E+01 -.592E+00 0.367E+01 -.191E-04 0.798E-05 -.242E-04
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.420E+02 0.520E+02 0.228E+01 0.175E+01 -.450E+01 -.114E-04 -.346E-06 0.486E-04
0.326E+01 0.679E+02 0.276E+02 -.486E-01 -.719E+02 -.293E+02 -.323E+01 0.396E+01 0.174E+01 0.304E-04 -.216E-04 -.114E-04
0.647E+02 -.604E+02 0.926E+02 -.693E+02 0.643E+02 -.981E+02 0.459E+01 -.399E+01 0.557E+01 0.826E-06 -.111E-04 -.245E-04
0.113E+03 0.649E+00 -.442E+02 -.120E+03 -.252E+01 0.474E+02 0.734E+01 0.188E+01 -.326E+01 -.733E-04 -.417E-04 0.619E-04
-.110E+02 -.348E+02 0.491E+02 0.121E+02 0.358E+02 -.521E+02 -.108E+01 -.883E+00 0.289E+01 0.189E-04 -.190E-04 0.247E-04
0.854E+01 -.628E+02 -.278E+02 -.860E+01 0.654E+02 0.298E+02 0.469E-01 -.247E+01 -.192E+01 0.113E-04 -.372E-04 0.167E-04
-.137E+02 0.391E+02 -.915E+01 0.152E+02 -.411E+02 0.107E+02 -.156E+01 0.197E+01 -.165E+01 -.573E-04 0.118E-04 -.723E-05
-.713E+01 0.247E+02 0.562E+02 0.724E+01 -.256E+02 -.594E+02 -.218E+00 0.807E+00 0.302E+01 -.255E-04 0.139E-04 0.144E-04
0.261E+02 0.600E+02 -.167E+01 -.280E+02 -.621E+02 0.432E+00 0.193E+01 0.204E+01 0.127E+01 0.124E-04 0.339E-04 0.928E-05
-.168E+02 0.437E+02 -.316E+02 0.193E+02 -.451E+02 0.328E+02 -.249E+01 0.146E+01 -.120E+01 -.399E-04 0.376E-04 -.188E-04
0.861E+02 -.193E+02 -.258E+02 -.930E+02 0.216E+02 0.246E+02 0.676E+01 -.228E+01 0.118E+01 0.173E-03 -.575E-04 0.278E-04
-.183E+02 -.439E+02 -.783E+02 0.216E+02 0.481E+02 0.830E+02 -.334E+01 -.427E+01 -.468E+01 -.858E-04 -.106E-03 -.126E-03
-.488E+02 -.330E+02 0.606E+02 0.539E+02 0.345E+02 -.643E+02 -.551E+01 -.159E+01 0.381E+01 -.786E-04 -.916E-05 0.123E-04
-.210E+00 -.559E+02 -.601E+02 0.986E+00 0.592E+02 0.668E+02 -.834E+00 -.318E+01 -.641E+01 -.504E-04 -.325E-04 -.582E-04
-.205E+02 -.105E+02 -.859E+02 0.199E+02 0.106E+02 0.911E+02 0.689E+00 -.356E-01 -.523E+01 -.103E-04 0.112E-04 0.181E-04
-.947E+02 0.156E+02 -.737E+01 0.998E+02 -.174E+02 0.654E+01 -.496E+01 0.177E+01 0.851E+00 -.471E-05 -.220E-05 -.546E-05
-.388E+02 -.605E+02 0.770E+02 0.421E+02 0.671E+02 -.801E+02 -.328E+01 -.660E+01 0.314E+01 -.343E-04 -.672E-04 -.121E-04
0.145E+02 -.615E+01 -.824E+02 -.146E+02 0.535E+01 0.877E+02 0.224E+00 0.831E+00 -.532E+01 -.214E-04 0.181E-04 0.228E-05
0.400E+02 0.284E+02 0.413E+01 -.430E+02 -.324E+02 -.636E+01 0.271E+01 0.406E+01 0.231E+01 -.178E-04 0.248E-04 0.978E-05
0.429E+02 -.635E+02 -.811E+01 -.453E+02 0.680E+02 0.700E+01 0.243E+01 -.460E+01 0.114E+01 -.139E-04 -.144E-04 0.154E-04
0.111E+02 -.818E+02 0.141E+02 -.113E+02 0.867E+02 -.162E+02 0.177E+00 -.491E+01 0.212E+01 -.657E-05 -.747E-05 0.105E-04
0.413E+01 -.356E+02 -.733E+02 -.388E+01 0.362E+02 0.785E+02 -.225E+00 -.561E+00 -.530E+01 -.418E-05 -.968E-05 0.605E-04
0.621E+02 -.151E+02 -.308E+00 -.668E+02 0.128E+02 -.775E+00 0.476E+01 0.229E+01 0.107E+01 -.299E-04 -.241E-04 0.107E-04
-.332E+02 -.893E+02 0.871E+02 0.351E+02 0.957E+02 -.922E+02 -.182E+01 -.634E+01 0.507E+01 0.419E-06 -.161E-04 -.381E-04
-.376E+02 -.899E+02 -.724E+02 0.380E+02 0.961E+02 0.784E+02 -.375E+00 -.605E+01 -.587E+01 -.135E-04 0.237E-04 0.672E-04
-.466E+02 0.150E+02 0.515E+02 0.473E+02 -.151E+02 -.544E+02 -.708E+00 0.138E+00 0.298E+01 0.322E-04 0.246E-04 -.235E-04
-.714E+02 0.259E+02 -.192E+02 0.738E+02 -.268E+02 0.208E+02 -.243E+01 0.825E+00 -.171E+01 0.319E-04 0.381E-05 -.145E-05
0.369E+02 0.441E+02 0.583E-01 -.396E+02 -.455E+02 0.952E+00 0.265E+01 0.134E+01 -.979E+00 -.621E-04 0.947E-06 0.738E-05
0.646E+01 0.144E+01 0.525E+02 -.699E+01 0.351E+00 -.549E+02 0.550E+00 -.178E+01 0.249E+01 -.325E-04 0.346E-04 -.260E-04
0.365E+02 -.229E+01 -.282E+02 -.388E+02 0.427E+01 0.284E+02 0.233E+01 -.199E+01 -.231E+00 -.407E-04 0.135E-04 0.372E-05
0.177E+02 0.576E+02 -.249E+02 -.187E+02 -.604E+02 0.253E+02 0.106E+01 0.286E+01 -.382E+00 -.244E-04 -.102E-04 -.786E-05
-.284E+02 -.576E+02 -.547E+02 0.297E+02 0.643E+02 0.563E+02 -.129E+01 -.682E+01 -.159E+01 0.182E-04 0.910E-04 0.121E-04
-.762E+02 0.568E+02 -.451E+02 0.818E+02 -.609E+02 0.466E+02 -.568E+01 0.408E+01 -.151E+01 0.763E-04 -.383E-04 -.674E-06
-.703E+02 0.118E+02 0.652E+02 0.755E+02 -.103E+02 -.701E+02 -.517E+01 -.152E+01 0.484E+01 0.651E-04 0.366E-04 -.468E-04
-.344E+02 0.837E+02 -.323E+02 0.363E+02 -.891E+02 0.365E+02 -.187E+01 0.543E+01 -.425E+01 0.195E-04 -.415E-04 0.549E-04
-----------------------------------------------------------------------------------------------
0.342E+02 -.559E+02 -.330E+02 -.277E-12 0.284E-13 -.163E-12 -.342E+02 0.559E+02 0.330E+02 -.564E-03 -.510E-03 0.867E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32503 10.55629 4.77753 0.038035 -0.025928 0.012690
7.87864 7.94390 4.05907 -0.008931 -0.036031 0.014578
3.97538 9.12957 3.30595 -0.001467 -0.010790 -0.008950
19.52836 12.78041 7.40264 0.115265 0.050988 0.016437
16.69858 11.62753 7.54321 -0.269968 -0.133271 -0.161032
17.98610 15.51115 7.39681 -0.010497 -0.011440 -0.015773
7.93478 9.80608 4.15483 0.060620 -0.009807 -0.026768
4.92680 10.72109 3.56652 -0.028110 -0.064424 0.046347
10.67634 10.80765 5.30330 -0.078156 -0.082249 -0.069228
13.30011 9.48365 5.24780 0.213220 0.106841 0.219863
11.11128 8.45160 7.17117 -0.050120 -0.029993 -0.069081
18.35390 11.50456 6.72267 0.010213 -0.036698 -0.065099
19.42099 14.50505 6.72408 0.029826 0.067215 0.014533
19.21738 8.43421 6.64247 0.045453 0.032123 -0.000737
17.26241 6.41124 5.57426 0.017945 0.104001 0.021333
17.10625 7.31971 8.50305 0.023928 -0.047608 0.102066
8.30000 10.42876 2.66799 -0.015780 0.074982 -0.052796
9.13274 10.23000 5.21269 -0.054253 0.023006 0.016936
5.65417 11.24512 2.15306 -0.070401 0.073763 -0.096918
3.86664 11.93061 3.99372 -0.156232 0.073423 0.036435
18.17170 11.66984 5.07866 0.057069 -0.002189 0.174488
18.93375 9.99956 7.05846 0.030577 -0.004032 -0.020410
19.31712 14.27402 5.06728 -0.037478 -0.004423 0.036342
20.83769 15.34757 6.96115 0.041923 -0.084800 -0.141243
11.70306 9.53752 5.92439 -0.072785 -0.087771 -0.008417
10.23069 9.20419 8.45043 0.100523 0.023775 0.037280
13.84382 11.12949 5.25002 0.644624 0.088002 -0.224823
17.84698 7.39995 6.90955 0.021626 -0.026335 -0.140735
18.16485 7.69759 9.80843 0.037234 0.110984 0.014291
18.30506 5.15563 5.00704 -0.040281 -0.051966 0.113094
5.97620 9.98415 5.65384 -0.007852 0.017406 0.026692
6.56876 11.57242 5.13592 -0.019318 -0.007789 0.004774
7.55188 10.87747 2.21797 0.048061 -0.069090 0.058270
7.71990 7.47512 5.04012 -0.018446 0.003185 0.056121
8.82785 7.55707 3.65966 0.017033 0.014610 -0.024829
7.07566 7.60980 3.38549 -0.015417 -0.017942 -0.023292
3.18155 9.26180 2.55423 0.000305 -0.017997 0.006235
3.50513 8.78186 4.24055 0.014230 0.012990 -0.030497
4.64079 8.32719 2.95294 -0.012547 -0.003525 -0.000718
5.09229 11.70885 1.50924 0.056272 -0.042502 0.056640
3.00971 11.67931 4.37473 0.095158 0.011279 -0.046753
11.17333 11.20402 3.96372 -0.011777 0.027098 -0.093187
10.64842 11.97688 6.22080 -0.015200 0.060624 0.068264
14.07714 8.49517 6.07211 -0.023111 0.041928 -0.065887
13.39546 9.09365 3.82006 -0.107663 -0.150856 -0.173242
10.17191 7.46800 6.55978 -0.007941 -0.022819 0.033391
12.30388 7.76765 7.74665 -0.021854 0.022305 0.017065
9.28587 9.53642 8.27813 -0.071057 -0.000997 -0.025244
10.70681 9.82321 9.10435 -0.002439 -0.026344 -0.011072
14.67771 11.35518 4.68673 -0.376584 -0.101651 0.074851
13.97150 11.56576 6.15872 -0.058513 0.104109 0.220978
19.37812 12.79643 8.49514 0.082492 0.043811 0.021420
20.55258 12.42075 7.21872 0.127026 0.033052 0.023219
18.58243 12.48491 4.71817 -0.050263 -0.023296 0.039114
16.66758 11.46303 8.63053 0.152048 0.037833 -0.064674
16.14279 10.80511 7.06810 -0.360744 0.044621 0.086128
16.20032 12.58101 7.30462 -0.034115 -0.087790 0.034172
17.96208 16.52118 6.95583 0.015801 -0.037498 0.014206
18.04836 15.62283 8.49240 0.025583 -0.004862 -0.050323
17.01929 15.03358 7.17549 0.019161 -0.012355 -0.013782
19.52910 15.02870 4.49601 0.007512 0.014769 -0.012368
20.85213 16.03422 7.63890 -0.002900 0.150682 0.143650
19.55644 8.33942 5.18849 0.006123 -0.026801 0.012788
20.39416 8.02688 7.46615 -0.031515 -0.039721 -0.026881
16.00948 5.77526 6.06417 -0.031372 -0.018016 0.030767
17.01323 7.26691 4.37937 0.016185 0.012592 0.023097
15.98346 8.29881 8.61189 0.008881 -0.015059 -0.016186
16.60359 5.92266 8.67568 0.013060 0.045523 -0.005479
18.36008 8.67529 10.02396 -0.027223 -0.121477 -0.016326
18.98055 7.12222 10.00985 -0.045297 0.018474 -0.026518
19.03988 5.37301 4.34097 0.063113 0.010698 -0.051639
18.58232 4.38933 5.61868 -0.008512 0.041453 -0.047652
-----------------------------------------------------------------------------------
total drift: 0.020178 -0.024539 0.026850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4148229241 eV
energy without entropy= -383.4647113116 energy(sigma->0) = -383.43145239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.180
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.673 1.502 0.013 2.188
5 0.673 1.511 0.017 2.201
6 0.671 1.501 0.017 2.189
7 0.667 0.961 0.335 1.963
8 0.673 0.962 0.321 1.955
9 0.679 0.964 0.268 1.911
10 0.681 0.989 0.239 1.909
11 0.679 0.981 0.235 1.895
12 0.667 0.969 0.339 1.975
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.911
15 0.679 0.979 0.234 1.892
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.244 2.945 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.948 0.011 4.203
25 0.974 2.199 0.006 3.179
26 0.964 2.233 0.014 3.211
27 0.973 2.215 0.015 3.203
28 0.975 2.192 0.006 3.173
29 0.962 2.237 0.014 3.212
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.163
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 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 692.372
User time (sec): 612.048
System time (sec): 80.325
Elapsed time (sec): 694.924
Maximum memory used (kb): 1305396.
Average memory used (kb): N/A
Minor page faults: 364632
Major page faults: 0
Voluntary context switches: 12608