iterations/neb0_image06_iter48_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 08:11:09
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 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.642 0.484- 53 1.10 52 1.11 12 1.85 13 1.86
5 0.558 0.583 0.509- 57 1.11 55 1.11 56 1.12 12 1.84
6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.89
7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.363- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.446 0.472 0.349- 45 1.50 44 1.53 25 1.73 27 1.81
11 0.376 0.421 0.489- 47 1.50 46 1.50 26 1.73 25 1.76
12 0.610 0.578 0.444- 22 1.65 21 1.67 5 1.84 4 1.85
13 0.642 0.727 0.437- 24 1.67 23 1.68 4 1.86 6 1.89
14 0.635 0.422 0.432- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.569 0.321 0.362- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.564 0.367 0.557- 67 1.48 68 1.49 29 1.72 28 1.76
17 0.283 0.520 0.188- 33 0.98 7 1.65
18 0.310 0.512 0.358- 7 1.65 9 1.65
19 0.195 0.562 0.155- 40 0.98 8 1.67
20 0.135 0.595 0.276- 41 0.98 8 1.66
21 0.598 0.586 0.335- 54 0.98 12 1.67
22 0.627 0.501 0.460- 14 1.64 12 1.65
23 0.638 0.715 0.327- 61 0.97 13 1.68
24 0.689 0.771 0.453- 62 0.96 13 1.67
25 0.395 0.473 0.402- 10 1.73 9 1.75 11 1.76
26 0.347 0.459 0.575- 48 1.01 49 1.02 11 1.73
27 0.455 0.561 0.334- 50 1.05 51 1.08 10 1.81
28 0.589 0.371 0.450- 14 1.74 15 1.76 16 1.76
29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.72
30 0.604 0.259 0.323- 71 1.01 72 1.02 15 1.72
31 0.206 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.98
41 0.106 0.582 0.302- 20 0.98
42 0.378 0.559 0.273- 9 1.48
43 0.362 0.598 0.425- 9 1.50
44 0.476 0.430 0.410- 10 1.53
45 0.450 0.443 0.257- 10 1.50
46 0.345 0.370 0.449- 11 1.50
47 0.416 0.387 0.527- 11 1.50
48 0.316 0.476 0.563- 26 1.01
49 0.363 0.490 0.618- 26 1.02
50 0.489 0.563 0.315- 27 1.05
51 0.449 0.582 0.399- 27 1.08
52 0.641 0.641 0.556- 4 1.11
53 0.685 0.626 0.473- 4 1.10
54 0.612 0.624 0.306- 21 0.98
55 0.559 0.582 0.583- 5 1.11
56 0.546 0.534 0.482- 5 1.12
57 0.537 0.626 0.485- 5 1.11
58 0.592 0.827 0.453- 6 1.10
59 0.595 0.782 0.556- 6 1.10
60 0.561 0.753 0.468- 6 1.10
61 0.645 0.752 0.289- 23 0.97
62 0.689 0.804 0.499- 24 0.96
63 0.645 0.418 0.335- 14 1.50
64 0.674 0.402 0.487- 14 1.49
65 0.527 0.289 0.395- 15 1.49
66 0.561 0.365 0.282- 15 1.50
67 0.527 0.416 0.566- 16 1.48
68 0.547 0.297 0.569- 16 1.49
69 0.605 0.435 0.659- 29 1.02
70 0.627 0.357 0.657- 29 1.02
71 0.628 0.270 0.279- 30 1.01
72 0.613 0.220 0.363- 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)
0.217006630 0.526523800 0.328615310
0.269184310 0.395911890 0.281232970
0.138915560 0.455232870 0.230137460
0.649891640 0.641538440 0.483582290
0.557880520 0.582681060 0.508520030
0.593224760 0.776170350 0.482541610
0.270723940 0.489203190 0.286877770
0.170388310 0.534967090 0.248048960
0.361589970 0.539238060 0.362848040
0.445657510 0.471902310 0.348726960
0.376099760 0.420814990 0.488788610
0.609737560 0.577938570 0.443676430
0.642029650 0.727207240 0.437485040
0.634608400 0.422051760 0.432404790
0.569152330 0.321288510 0.361794180
0.563774930 0.367174960 0.556991700
0.283274650 0.520237650 0.187748050
0.309654070 0.511746300 0.358486570
0.194928010 0.561974720 0.154725040
0.134948380 0.595163070 0.276451200
0.597744540 0.585879450 0.335483010
0.627346310 0.500852920 0.459569570
0.637967640 0.714840360 0.327260810
0.688838790 0.770719110 0.453223690
0.394608360 0.473492440 0.402382230
0.347082850 0.459051740 0.574835310
0.454979000 0.560629300 0.334391990
0.588559010 0.370935100 0.450420950
0.599626730 0.386111550 0.642985900
0.603576820 0.258628540 0.323166090
0.205596730 0.498074790 0.387362790
0.225234860 0.577328300 0.352389510
0.258181510 0.542705910 0.158097790
0.263881430 0.372704460 0.346856020
0.300859340 0.376780910 0.254385470
0.242387870 0.379400340 0.236288100
0.112319840 0.461737880 0.180340940
0.123252860 0.438007270 0.292482740
0.160909230 0.414841940 0.206781800
0.176065320 0.584318450 0.110942270
0.106358000 0.582178000 0.302489410
0.377916060 0.558759860 0.273248690
0.361673280 0.597711580 0.425361200
0.475631260 0.430241070 0.409843540
0.450162730 0.443049810 0.257068700
0.344532780 0.370467690 0.449339440
0.416407300 0.387378440 0.527243210
0.315912770 0.476027990 0.562771930
0.363062500 0.490410490 0.617799700
0.488535910 0.562805080 0.315292190
0.449499660 0.582451100 0.399049260
0.641381500 0.641425250 0.555504990
0.684801010 0.625837050 0.473129860
0.611639700 0.624406460 0.305555670
0.559388160 0.582432740 0.582559200
0.545657470 0.533956540 0.481907890
0.537460760 0.625517450 0.484910670
0.592401380 0.826782940 0.453329680
0.595412590 0.782055940 0.555550910
0.560809480 0.752593110 0.467987300
0.644528810 0.752416870 0.288807070
0.688654740 0.803864020 0.499403310
0.645381450 0.417535760 0.334792960
0.673845300 0.401799900 0.487143320
0.527222210 0.289442830 0.394818990
0.560899660 0.364706500 0.282041240
0.526864420 0.416188750 0.565915250
0.546735630 0.297481860 0.568516540
0.605270090 0.434877170 0.659111190
0.626614350 0.356748840 0.657352270
0.628204900 0.269544860 0.279196440
0.613122080 0.220199490 0.363435820
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)
0.21700663 0.52652380 0.32861531
0.26918431 0.39591189 0.28123297
0.13891556 0.45523287 0.23013746
0.64989164 0.64153844 0.48358229
0.55788052 0.58268106 0.50852003
0.59322476 0.77617035 0.48254161
0.27072394 0.48920319 0.28687777
0.17038831 0.53496709 0.24804896
0.36158997 0.53923806 0.36284804
0.44565751 0.47190231 0.34872696
0.37609976 0.42081499 0.48878861
0.60973756 0.57793857 0.44367643
0.64202965 0.72720724 0.43748504
0.63460840 0.42205176 0.43240479
0.56915233 0.32128851 0.36179418
0.56377493 0.36717496 0.55699170
0.28327465 0.52023765 0.18774805
0.30965407 0.51174630 0.35848657
0.19492801 0.56197472 0.15472504
0.13494838 0.59516307 0.27645120
0.59774454 0.58587945 0.33548301
0.62734631 0.50085292 0.45956957
0.63796764 0.71484036 0.32726081
0.68883879 0.77071911 0.45322369
0.39460836 0.47349244 0.40238223
0.34708285 0.45905174 0.57483531
0.45497900 0.56062930 0.33439199
0.58855901 0.37093510 0.45042095
0.59962673 0.38611155 0.64298590
0.60357682 0.25862854 0.32316609
0.20559673 0.49807479 0.38736279
0.22523486 0.57732830 0.35238951
0.25818151 0.54270591 0.15809779
0.26388143 0.37270446 0.34685602
0.30085934 0.37678091 0.25438547
0.24238787 0.37940034 0.23628810
0.11231984 0.46173788 0.18034094
0.12325286 0.43800727 0.29248274
0.16090923 0.41484194 0.20678180
0.17606532 0.58431845 0.11094227
0.10635800 0.58217800 0.30248941
0.37791606 0.55875986 0.27324869
0.36167328 0.59771158 0.42536120
0.47563126 0.43024107 0.40984354
0.45016273 0.44304981 0.25706870
0.34453278 0.37046769 0.44933944
0.41640730 0.38737844 0.52724321
0.31591277 0.47602799 0.56277193
0.36306250 0.49041049 0.61779970
0.48853591 0.56280508 0.31529219
0.44949966 0.58245110 0.39904926
0.64138150 0.64142525 0.55550499
0.68480101 0.62583705 0.47312986
0.61163970 0.62440646 0.30555567
0.55938816 0.58243274 0.58255920
0.54565747 0.53395654 0.48190789
0.53746076 0.62551745 0.48491067
0.59240138 0.82678294 0.45332968
0.59541259 0.78205594 0.55555091
0.56080948 0.75259311 0.46798730
0.64452881 0.75241687 0.28880707
0.68865474 0.80386402 0.49940331
0.64538145 0.41753576 0.33479296
0.67384530 0.40179990 0.48714332
0.52722221 0.28944283 0.39481899
0.56089966 0.36470650 0.28204124
0.52686442 0.41618875 0.56591525
0.54673563 0.29748186 0.56851654
0.60527009 0.43487717 0.65911119
0.62661435 0.35674884 0.65735227
0.62820490 0.26954486 0.27919644
0.61312208 0.22019949 0.36343582
position of ions in cartesian coordinates (Angst):
6.51019890 10.53047600 4.92922965
8.07552930 7.91823780 4.21849455
4.16746680 9.10465740 3.45206190
19.49674920 12.83076880 7.25373435
16.73641560 11.65362120 7.62780045
17.79674280 15.52340700 7.23812415
8.12171820 9.78406380 4.30316655
5.11164930 10.69934180 3.72073440
10.84769910 10.78476120 5.44272060
13.36972530 9.43804620 5.23090440
11.28299280 8.41629980 7.33182915
18.29212680 11.55877140 6.65514645
19.26088950 14.54414480 6.56227560
19.03825200 8.44103520 6.48607185
17.07456990 6.42577020 5.42691270
16.91324790 7.34349920 8.35487550
8.49823950 10.40475300 2.81622075
9.28962210 10.23492600 5.37729855
5.84784030 11.23949440 2.32087560
4.04845140 11.90326140 4.14676800
17.93233620 11.71758900 5.03224515
18.82038930 10.01705840 6.89354355
19.13902920 14.29680720 4.90891215
20.66516370 15.41438220 6.79835535
11.83825080 9.46984880 6.03573345
10.41248550 9.18103480 8.62252965
13.64937000 11.21258600 5.01587985
17.65677030 7.41870200 6.75631425
17.98880190 7.72223100 9.64478850
18.10730460 5.17257080 4.84749135
6.16790190 9.96149580 5.81044185
6.75704580 11.54656600 5.28584265
7.74544530 10.85411820 2.37146685
7.91644290 7.45408920 5.20284030
9.02578020 7.53561820 3.81578205
7.27163610 7.58800680 3.54432150
3.36959520 9.23475760 2.70511410
3.69758580 8.76014540 4.38724110
4.82727690 8.29683880 3.10172700
5.28195960 11.68636900 1.66413405
3.19074000 11.64356000 4.53734115
11.33748180 11.17519720 4.09873035
10.85019840 11.95423160 6.38041800
14.26893780 8.60482140 6.14765310
13.50488190 8.86099620 3.85603050
10.33598340 7.40935380 6.74009160
12.49221900 7.74756880 7.90864815
9.47738310 9.52055980 8.44157895
10.89187500 9.80820980 9.26699550
14.65607730 11.25610160 4.72938285
13.48498980 11.64902200 5.98573890
19.24144500 12.82850500 8.33257485
20.54403030 12.51674100 7.09694790
18.34919100 12.48812920 4.58333505
16.78164480 11.64865480 8.73838800
16.36972410 10.67913080 7.22861835
16.12382280 12.51034900 7.27366005
17.77204140 16.53565880 6.79994520
17.86237770 15.64111880 8.33326365
16.82428440 15.05186220 7.01980950
19.33586430 15.04833740 4.33210605
20.65964220 16.07728040 7.49104965
19.36144350 8.35071520 5.02189440
20.21535900 8.03599800 7.30714980
15.81666630 5.78885660 5.92228485
16.82698980 7.29413000 4.23061860
15.80593260 8.32377500 8.48872875
16.40206890 5.94963720 8.52774810
18.15810270 8.69754340 9.88666785
18.79843050 7.13497680 9.86028405
18.84614700 5.39089720 4.18794660
18.39366240 4.40398980 5.45153730
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2395
Maximum index for augmentation-charges 1423 (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) : 0.1443043E+04 (-0.4420340E+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 = 14772.29118475
-Hartree energ DENC = -20296.20652399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77071468
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03997388
eigenvalues EBANDS = -1102.70263443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.04266706 eV
energy without entropy = 1443.00269318 energy(sigma->0) = 1443.02934244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1208360E+04 (-0.1132819E+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 = 14772.29118475
-Hartree energ DENC = -20296.20652399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77071468
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05747850
eigenvalues EBANDS = -2311.07980177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.68300435 eV
energy without entropy = 234.62552585 energy(sigma->0) = 234.66384485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6008201E+03 (-0.5973930E+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 = 14772.29118475
-Hartree energ DENC = -20296.20652399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77071468
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03207293
eigenvalues EBANDS = -2911.87450419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.13710364 eV
energy without entropy = -366.16917657 energy(sigma->0) = -366.14779462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6595701E+02 (-0.6571281E+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 = 14772.29118475
-Hartree energ DENC = -20296.20652399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77071468
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02052250
eigenvalues EBANDS = -2977.81996521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.09411510 eV
energy without entropy = -432.11463760 energy(sigma->0) = -432.10095593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1449029E+01 (-0.1446114E+01)
number of electron 183.9999995 magnetization
augmentation part 8.2528766 magnetization
Broyden mixing:
rms(total) = 0.42410E+01 rms(broyden)= 0.42386E+01
rms(prec ) = 0.44009E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -20296.20652399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77071468
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02071451
eigenvalues EBANDS = -2979.26918654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.54314441 eV
energy without entropy = -433.56385892 energy(sigma->0) = -433.55004925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4543555E+02 (-0.1492326E+02)
number of electron 183.9999992 magnetization
augmentation part 6.3435199 magnetization
Broyden mixing:
rms(total) = 0.20709E+01 rms(broyden)= 0.20701E+01
rms(prec ) = 0.21088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
1.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -20722.79927982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.91248702
PAW double counting = 10086.21228856 -9940.67498228
entropy T*S EENTRO = 0.04474649
eigenvalues EBANDS = -2527.33574391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.10759359 eV
energy without entropy = -388.15234009 energy(sigma->0) = -388.12250909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3366771E+01 (-0.1294111E+01)
number of electron 183.9999993 magnetization
augmentation part 6.0645267 magnetization
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
1.2826 1.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -20862.37999641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.88350136
PAW double counting = 14897.32721968 -14752.46008596
entropy T*S EENTRO = 0.02726865
eigenvalues EBANDS = -2391.67162012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.74082247 eV
energy without entropy = -384.76809112 energy(sigma->0) = -384.74991202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1453293E+01 (-0.2372473E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1553768 magnetization
Broyden mixing:
rms(total) = 0.43356E+00 rms(broyden)= 0.43349E+00
rms(prec ) = 0.45276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.2518 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -20936.44596549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.88281668
PAW double counting = 17102.54196629 -16957.88512240
entropy T*S EENTRO = 0.03103024
eigenvalues EBANDS = -2319.94514481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28752916 eV
energy without entropy = -383.31855940 energy(sigma->0) = -383.29787257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5552340E+00 (-0.1196668E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1321006 magnetization
Broyden mixing:
rms(total) = 0.12080E+00 rms(broyden)= 0.12068E+00
rms(prec ) = 0.14074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.2893 1.1188 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21018.35584275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.93815076
PAW double counting = 18748.12944003 -18603.75790917
entropy T*S EENTRO = 0.02970637
eigenvalues EBANDS = -2241.24873073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73229515 eV
energy without entropy = -382.76200152 energy(sigma->0) = -382.74219727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6511677E-01 (-0.3441886E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1201817 magnetization
Broyden mixing:
rms(total) = 0.10565E+00 rms(broyden)= 0.10544E+00
rms(prec ) = 0.12265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.3109 1.1372 0.9469 0.7694 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21038.57578061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49176873
PAW double counting = 18839.25196284 -18694.85341661
entropy T*S EENTRO = 0.04966273
eigenvalues EBANDS = -2221.56426580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66717838 eV
energy without entropy = -382.71684111 energy(sigma->0) = -382.68373262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2602261E-01 (-0.2428717E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1163004 magnetization
Broyden mixing:
rms(total) = 0.97546E-01 rms(broyden)= 0.97292E-01
rms(prec ) = 0.11492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.2565 1.3605 1.1127 1.1127 0.9191 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21046.50660276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67060840
PAW double counting = 18861.76647649 -18717.34643233
entropy T*S EENTRO = 0.05365763
eigenvalues EBANDS = -2213.81175354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64115576 eV
energy without entropy = -382.69481339 energy(sigma->0) = -382.65904164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2037148E-01 (-0.2305052E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1212416 magnetization
Broyden mixing:
rms(total) = 0.95753E-01 rms(broyden)= 0.95466E-01
rms(prec ) = 0.10871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.0941 1.8787 1.0805 1.0805 0.6763 0.6763 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21061.77452064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89429149
PAW double counting = 18845.33988089 -18700.86087199
entropy T*S EENTRO = 0.05235848
eigenvalues EBANDS = -2198.80481284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62078428 eV
energy without entropy = -382.67314276 energy(sigma->0) = -382.63823711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1928279E-01 (-0.3130314E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1191694 magnetization
Broyden mixing:
rms(total) = 0.61355E-01 rms(broyden)= 0.61203E-01
rms(prec ) = 0.73896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.2372 2.2372 1.0961 1.0961 0.7465 0.7465 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21071.43091266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06005991
PAW double counting = 18840.22443898 -18695.72233887
entropy T*S EENTRO = 0.05686163
eigenvalues EBANDS = -2189.32250082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60150150 eV
energy without entropy = -382.65836313 energy(sigma->0) = -382.62045538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7568205E-02 (-0.4289069E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1142791 magnetization
Broyden mixing:
rms(total) = 0.69801E-01 rms(broyden)= 0.69698E-01
rms(prec ) = 0.79780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.4235 2.4235 1.0678 1.0678 0.9013 0.9013 0.4274 0.4274 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21084.57535138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27323854
PAW double counting = 18829.67403235 -18685.14525624
entropy T*S EENTRO = 0.05170812
eigenvalues EBANDS = -2176.40519502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59393329 eV
energy without entropy = -382.64564141 energy(sigma->0) = -382.61116933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4864320E-02 (-0.5302181E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1139227 magnetization
Broyden mixing:
rms(total) = 0.39212E-01 rms(broyden)= 0.38968E-01
rms(prec ) = 0.47947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
2.7102 2.7102 1.1313 1.1313 0.9148 0.8826 0.8826 0.3984 0.3241 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21093.85220852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40971201
PAW double counting = 18819.05137880 -18674.50765637
entropy T*S EENTRO = 0.05509186
eigenvalues EBANDS = -2167.27827709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58906897 eV
energy without entropy = -382.64416083 energy(sigma->0) = -382.60743293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1405627E-02 (-0.1183532E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1111381 magnetization
Broyden mixing:
rms(total) = 0.22285E-01 rms(broyden)= 0.22167E-01
rms(prec ) = 0.28291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.1376 2.5323 1.1472 1.1472 0.9039 0.9039 1.0470 0.8113 0.4383 0.3036
0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21105.51707345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55889092
PAW double counting = 18805.88883574 -18661.32763621
entropy T*S EENTRO = 0.05159704
eigenvalues EBANDS = -2155.77797898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59047460 eV
energy without entropy = -382.64207164 energy(sigma->0) = -382.60767362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7198913E-02 (-0.5763490E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1109261 magnetization
Broyden mixing:
rms(total) = 0.19489E-01 rms(broyden)= 0.19438E-01
rms(prec ) = 0.23958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
3.4945 2.5173 1.3199 1.3199 1.0349 1.0349 0.9253 0.9253 0.7068 0.4346
0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21112.63094058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62034504
PAW double counting = 18793.86575637 -18649.29901518
entropy T*S EENTRO = 0.05100793
eigenvalues EBANDS = -2148.73771744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59767351 eV
energy without entropy = -382.64868145 energy(sigma->0) = -382.61467616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9921280E-02 (-0.2515715E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1109571 magnetization
Broyden mixing:
rms(total) = 0.76934E-02 rms(broyden)= 0.76691E-02
rms(prec ) = 0.11364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
4.4672 2.4492 2.2091 1.0860 1.0860 1.0611 1.0611 0.9042 0.9042 0.7290
0.4349 0.3034 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21120.03251361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66398151
PAW double counting = 18780.81333282 -18636.24144561
entropy T*S EENTRO = 0.05163001
eigenvalues EBANDS = -2141.39547026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60759479 eV
energy without entropy = -382.65922480 energy(sigma->0) = -382.62480480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1016209E-01 (-0.2294993E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1108667 magnetization
Broyden mixing:
rms(total) = 0.53303E-02 rms(broyden)= 0.53111E-02
rms(prec ) = 0.70582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
5.3444 2.5089 2.5089 1.1875 1.1875 0.9224 0.9224 1.0684 1.0684 0.9887
0.7290 0.4349 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21127.40488724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70713302
PAW double counting = 18773.67651383 -18629.10311069
entropy T*S EENTRO = 0.05157186
eigenvalues EBANDS = -2134.07786800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61775688 eV
energy without entropy = -382.66932875 energy(sigma->0) = -382.63494750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8367386E-02 (-0.1175763E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1109244 magnetization
Broyden mixing:
rms(total) = 0.42817E-02 rms(broyden)= 0.42772E-02
rms(prec ) = 0.52014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
5.7769 2.5552 2.5552 1.4275 1.4275 0.8983 0.8983 1.0081 1.0081 0.9880
0.7365 0.7365 0.4346 0.3034 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21130.39567425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71406268
PAW double counting = 18774.69463136 -18630.12134869
entropy T*S EENTRO = 0.05176659
eigenvalues EBANDS = -2131.10245230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62612427 eV
energy without entropy = -382.67789086 energy(sigma->0) = -382.64337980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4866674E-02 (-0.1969630E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1105281 magnetization
Broyden mixing:
rms(total) = 0.34144E-02 rms(broyden)= 0.34134E-02
rms(prec ) = 0.40995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
6.4747 2.8145 2.4606 1.5055 1.5055 1.2657 0.9935 0.9935 0.9061 0.9061
0.9542 0.9542 0.7441 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21131.36785273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71280545
PAW double counting = 18779.58670479 -18635.01330632
entropy T*S EENTRO = 0.05181125
eigenvalues EBANDS = -2130.13404373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63099094 eV
energy without entropy = -382.68280219 energy(sigma->0) = -382.64826136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4412458E-02 (-0.2341679E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1106660 magnetization
Broyden mixing:
rms(total) = 0.18060E-02 rms(broyden)= 0.17990E-02
rms(prec ) = 0.23204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.0663 3.2634 2.3879 1.8549 1.3842 1.3842 1.1115 1.1115 0.8980 0.8980
0.8865 0.8865 0.9216 0.7470 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.13032415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70577189
PAW double counting = 18782.90493326 -18638.33030446
entropy T*S EENTRO = 0.05169433
eigenvalues EBANDS = -2129.37006461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63540340 eV
energy without entropy = -382.68709774 energy(sigma->0) = -382.65263485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3017067E-02 (-0.1534794E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1105881 magnetization
Broyden mixing:
rms(total) = 0.15998E-02 rms(broyden)= 0.15989E-02
rms(prec ) = 0.18666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
7.3506 3.5228 2.2682 2.2682 1.4627 1.4627 1.1212 1.1212 1.0000 1.0000
0.9070 0.9070 0.8817 0.8817 0.7583 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.44416667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69968846
PAW double counting = 18785.49849653 -18640.92383954
entropy T*S EENTRO = 0.05164466
eigenvalues EBANDS = -2129.05313426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63842047 eV
energy without entropy = -382.69006513 energy(sigma->0) = -382.65563536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1353146E-02 (-0.5212068E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1105196 magnetization
Broyden mixing:
rms(total) = 0.81460E-03 rms(broyden)= 0.81200E-03
rms(prec ) = 0.10199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5961
7.6447 4.1700 2.4113 2.4113 1.4856 1.4856 1.1564 1.1564 0.9080 0.9080
1.0218 1.0218 0.9546 0.8974 0.8974 0.7532 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.55676385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69701147
PAW double counting = 18785.71446631 -18641.13977212
entropy T*S EENTRO = 0.05169884
eigenvalues EBANDS = -2128.93930460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63977362 eV
energy without entropy = -382.69147245 energy(sigma->0) = -382.65700656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8593059E-03 (-0.3527707E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1104289 magnetization
Broyden mixing:
rms(total) = 0.68418E-03 rms(broyden)= 0.68364E-03
rms(prec ) = 0.80778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
7.9215 4.3812 2.5031 2.5031 1.5599 1.5599 1.1511 1.1511 1.1437 0.9026
0.9026 1.0300 1.0300 0.9477 0.9477 0.8184 0.7608 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.62862390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69549176
PAW double counting = 18785.91941863 -18641.34495948
entropy T*S EENTRO = 0.05169223
eigenvalues EBANDS = -2128.86654250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64063292 eV
energy without entropy = -382.69232515 energy(sigma->0) = -382.65786367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4132513E-03 (-0.8375018E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1104167 magnetization
Broyden mixing:
rms(total) = 0.43877E-03 rms(broyden)= 0.43817E-03
rms(prec ) = 0.53843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
8.2165 5.0180 2.6474 2.6474 1.6105 1.6105 1.3193 1.3193 1.3100 0.9050
0.9050 1.0544 1.0544 0.9526 0.9526 0.9007 0.9007 0.7553 0.4348 0.3035
0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.67782097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69528088
PAW double counting = 18785.21623020 -18640.64167491
entropy T*S EENTRO = 0.05165725
eigenvalues EBANDS = -2128.81760896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64104617 eV
energy without entropy = -382.69270343 energy(sigma->0) = -382.65826526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3571393E-03 (-0.1997604E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1104855 magnetization
Broyden mixing:
rms(total) = 0.35426E-03 rms(broyden)= 0.35328E-03
rms(prec ) = 0.39961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
8.3016 5.2351 2.6683 2.6280 1.8258 1.8258 1.1918 1.1918 1.2010 1.2010
1.2013 0.9031 0.9031 0.9646 0.9646 0.9771 0.8240 0.8240 0.7507 0.4348
0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.71559151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69483865
PAW double counting = 18784.36904142 -18639.79445362
entropy T*S EENTRO = 0.05166291
eigenvalues EBANDS = -2128.77979150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64140331 eV
energy without entropy = -382.69306622 energy(sigma->0) = -382.65862428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7076702E-04 (-0.1966293E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1104857 magnetization
Broyden mixing:
rms(total) = 0.20330E-03 rms(broyden)= 0.20313E-03
rms(prec ) = 0.24362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.4479 5.4340 2.9905 2.5543 1.8654 1.8654 1.2651 1.2651 1.2641 1.2641
0.9056 0.9056 0.9906 0.9906 1.0118 1.0118 0.9269 0.9269 0.9187 0.7544
0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.73463308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69520503
PAW double counting = 18784.41323658 -18639.83875387
entropy T*S EENTRO = 0.05167797
eigenvalues EBANDS = -2128.76109703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64147408 eV
energy without entropy = -382.69315205 energy(sigma->0) = -382.65870007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6150679E-04 (-0.2664652E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1104644 magnetization
Broyden mixing:
rms(total) = 0.14811E-03 rms(broyden)= 0.14793E-03
rms(prec ) = 0.17642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
8.5709 5.8267 3.2135 2.4165 2.1568 1.7242 1.7242 1.1597 1.1597 1.1457
1.1457 0.9064 0.9064 1.0035 1.0035 1.0119 1.0119 0.9620 0.8859 0.8859
0.7531 0.4348 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.74390632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69521726
PAW double counting = 18784.40673241 -18639.83227898
entropy T*S EENTRO = 0.05167823
eigenvalues EBANDS = -2128.75186853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64153559 eV
energy without entropy = -382.69321381 energy(sigma->0) = -382.65876166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3081112E-04 (-0.8376588E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1104573 magnetization
Broyden mixing:
rms(total) = 0.90642E-04 rms(broyden)= 0.90513E-04
rms(prec ) = 0.11383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
8.7196 6.0747 3.5622 2.3874 2.3874 1.8336 1.8336 1.2157 1.2157 1.2736
1.2736 0.3035 0.3035 0.4348 0.9062 0.9062 1.0010 1.0010 1.0190 1.0190
1.1009 0.7532 0.8828 0.8828 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.74572237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69515606
PAW double counting = 18784.46859187 -18639.89411731
entropy T*S EENTRO = 0.05167451
eigenvalues EBANDS = -2128.75003951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64156640 eV
energy without entropy = -382.69324090 energy(sigma->0) = -382.65879123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3616280E-04 (-0.1309656E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1104685 magnetization
Broyden mixing:
rms(total) = 0.82728E-04 rms(broyden)= 0.82653E-04
rms(prec ) = 0.93229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
8.7830 6.4412 4.0833 2.5381 2.4479 2.0385 1.6026 1.6026 1.1474 1.1474
1.2495 1.2495 0.3035 0.3035 0.4348 0.9058 0.9058 1.0580 1.0580 1.0284
1.0284 0.9288 0.9288 0.8546 0.8546 0.7537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.75375827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69514258
PAW double counting = 18784.50805752 -18639.93355259
entropy T*S EENTRO = 0.05167467
eigenvalues EBANDS = -2128.74205681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64160256 eV
energy without entropy = -382.69327723 energy(sigma->0) = -382.65882745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1346829E-04 (-0.5295050E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1104680 magnetization
Broyden mixing:
rms(total) = 0.56667E-04 rms(broyden)= 0.56560E-04
rms(prec ) = 0.63274E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
8.7909 6.8058 4.4311 2.7279 2.5154 1.8586 1.7726 1.7726 1.1611 1.1611
0.3035 0.3035 0.4348 1.2402 1.2402 0.9060 0.9060 1.1451 1.1451 1.0130
1.0130 0.9146 0.9146 0.7531 0.8696 0.8696 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.75868537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69514456
PAW double counting = 18784.49932459 -18639.92483970
entropy T*S EENTRO = 0.05167357
eigenvalues EBANDS = -2128.73712402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64161603 eV
energy without entropy = -382.69328960 energy(sigma->0) = -382.65884055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6239710E-05 (-0.3472010E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1104680 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.29118475
-Hartree energ DENC = -21132.76019259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69515807
PAW double counting = 18784.52378745 -18639.94932089
entropy T*S EENTRO = 0.05167461
eigenvalues EBANDS = -2128.73561926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64162227 eV
energy without entropy = -382.69329688 energy(sigma->0) = -382.65884714
--------------------------------------------------------------------------------------------------------
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 -57.4833 2 -57.3688 3 -57.9200 4 -57.6819 5 -57.5668
6 -58.0957 7 -92.9690 8 -93.4284 9 -92.9836 10 -92.8965
11 -92.8608 12 -93.1221 13 -93.6424 14 -93.1649 15 -92.8798
16 -92.8634 17 -79.3000 18 -79.5862 19 -80.3968 20 -80.1967
21 -79.5376 22 -79.7924 23 -80.4982 24 -80.2639 25 -71.9726
26 -72.3242 27 -72.1557 28 -72.0212 29 -72.2700 30 -72.3794
31 -41.6300 32 -41.5287 33 -43.3240 34 -41.1665 35 -41.1260
36 -41.2336 37 -41.7247 38 -41.7600 39 -41.6874 40 -44.6609
41 -44.5510 42 -39.6265 43 -39.8222 44 -39.6615 45 -39.9141
46 -39.6386 47 -39.8433 48 -43.0477 49 -42.9906 50 -42.5101
51 -42.3786 52 -41.8393 53 -41.7117 54 -43.5459 55 -41.3990
56 -41.3882 57 -41.3429 58 -41.8434 59 -41.8606 60 -41.7883
61 -44.8518 62 -44.8407 63 -39.8821 64 -39.8247 65 -39.8749
66 -39.8017 67 -39.8433 68 -39.8556 69 -42.9860 70 -42.9503
71 -43.1107 72 -43.0859
E-fermi : -5.2634 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -24.9524 2.00000
3 -24.5410 2.00000
4 -24.3794 2.00000
5 -24.1362 2.00000
6 -23.9652 2.00000
7 -23.6126 2.00000
8 -23.4372 2.00000
9 -20.5756 2.00000
10 -20.5308 2.00000
11 -20.3869 2.00000
12 -20.2326 2.00000
13 -19.5954 2.00000
14 -19.3994 2.00000
15 -17.3466 2.00000
16 -17.1712 2.00000
17 -16.8834 2.00000
18 -16.6433 2.00000
19 -16.3814 2.00000
20 -16.2187 2.00000
21 -13.7165 2.00000
22 -13.5257 2.00000
23 -13.4021 2.00000
24 -13.1528 2.00000
25 -12.8155 2.00000
26 -12.7753 2.00000
27 -12.5421 2.00000
28 -12.4446 2.00000
29 -12.2972 2.00000
30 -12.0021 2.00000
31 -11.7449 2.00000
32 -11.4778 2.00000
33 -11.4528 2.00000
34 -11.4161 2.00000
35 -11.3804 2.00000
36 -11.1052 2.00000
37 -10.5529 2.00000
38 -10.4132 2.00000
39 -10.3572 2.00000
40 -10.1265 2.00000
41 -10.0680 2.00000
42 -9.8854 2.00000
43 -9.8806 2.00000
44 -9.7716 2.00000
45 -9.7350 2.00000
46 -9.6330 2.00000
47 -9.5586 2.00000
48 -9.5128 2.00000
49 -9.5006 2.00000
50 -9.3447 2.00000
51 -9.2210 2.00000
52 -9.1604 2.00000
53 -9.0511 2.00000
54 -9.0226 2.00000
55 -8.9705 2.00000
56 -8.8741 2.00000
57 -8.8077 2.00000
58 -8.6543 2.00000
59 -8.6343 2.00000
60 -8.5532 2.00000
61 -8.4811 2.00000
62 -8.2375 2.00000
63 -8.1898 2.00000
64 -8.1413 2.00000
65 -8.0717 2.00000
66 -8.0185 2.00000
67 -7.8951 2.00000
68 -7.8416 2.00000
69 -7.8141 2.00000
70 -7.7470 2.00000
71 -7.5454 2.00000
72 -7.4992 2.00000
73 -7.4211 2.00000
74 -7.3306 2.00000
75 -7.2090 2.00000
76 -7.1611 2.00000
77 -7.0843 2.00000
78 -6.9563 2.00000
79 -6.8790 2.00000
80 -6.8142 2.00000
81 -6.7877 2.00000
82 -6.6650 2.00000
83 -6.5708 2.00000
84 -6.4747 2.00000
85 -6.1405 2.00000
86 -5.9901 2.00000
87 -5.8673 2.00017
88 -5.7480 2.00324
89 -5.5016 2.07055
90 -5.4527 2.03735
91 -5.4296 1.99522
92 -5.3962 1.89347
93 -0.8325 -0.00000
94 -0.7468 -0.00000
95 -0.4373 -0.00000
96 -0.3426 -0.00000
97 -0.2372 -0.00000
98 -0.1241 -0.00000
99 -0.0850 -0.00000
100 -0.0289 -0.00000
101 0.1390 0.00000
102 0.1745 0.00000
103 0.2379 0.00000
104 0.3052 0.00000
105 0.3792 0.00000
106 0.3831 0.00000
107 0.4933 0.00000
108 0.5074 0.00000
109 0.5253 0.00000
110 0.5904 0.00000
111 0.5986 0.00000
112 0.6685 0.00000
113 0.6919 0.00000
114 0.7046 0.00000
115 0.7564 0.00000
116 0.7827 0.00000
117 0.7897 0.00000
118 0.8206 0.00000
119 0.8421 0.00000
120 0.8729 0.00000
121 0.8998 0.00000
122 0.9178 0.00000
123 0.9716 0.00000
124 1.0157 0.00000
125 1.0519 0.00000
126 1.0765 0.00000
127 1.0952 0.00000
128 1.1043 0.00000
129 1.1403 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.431 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.014 -0.003 8.431 -0.002 0.005 -18.632 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.277 -3.087 0.100 0.198 -0.034 0.015 0.031 -0.006
-3.087 1.337 -0.075 -0.157 0.033 -0.008 -0.017 0.003
0.100 -0.075 1.590 -0.002 -0.006 0.137 -0.003 0.006
0.198 -0.157 -0.002 1.588 0.005 -0.003 0.131 -0.001
-0.034 0.033 -0.006 0.005 1.609 0.006 -0.002 0.125
0.015 -0.008 0.137 -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 0.003 0.006 -0.001 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 4743.84488 4324.01840 5704.41535 605.85466 -488.93916 1199.38781
Hartree 6724.81896 6448.03669 7959.90531 552.55525 -423.88357 1187.78161
E(xc) -723.07140 -723.47794 -723.38936 0.08650 -0.31695 -0.18051
Local -13453.05853-12763.66041-15638.49472 -1160.36271 893.67636 -2393.03644
n-local -64.18109 -60.98992 -61.58218 -1.57019 1.17836 -2.53948
augment 10.69802 10.16432 9.80707 -0.13154 1.32014 0.06979
Kinetic 2741.17342 2738.90150 2720.52620 5.84697 16.63920 10.00298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0129846 -14.2446098 -16.0495858 2.2789368 -0.3256239 1.4857489
in kB -1.2484494 -2.5358212 -2.8571425 0.4056956 -0.0579675 0.2644926
external PRESSURE = -2.2138044 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.309E+02 -.106E+03 -.102E+03 0.296E+02 0.103E+03 -.110E+01 0.132E+01 0.327E+01 -.249E-04 -.240E-04 0.239E-04
0.609E+02 0.185E+03 0.257E+02 -.606E+02 -.182E+03 -.253E+02 -.366E+00 -.300E+01 -.368E+00 0.133E-04 -.272E-04 -.538E-05
0.156E+03 0.113E+03 0.263E+02 -.155E+03 -.110E+03 -.261E+02 -.183E+01 -.260E+01 -.220E+00 -.128E-04 0.201E-04 0.806E-05
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0.751E+02 -.643E+02 -.123E+03 -.728E+02 0.652E+02 0.123E+03 -.272E+01 -.954E+00 0.283E-01 0.818E-05 0.163E-04 0.191E-04
0.537E+02 -.148E+03 -.594E+02 -.517E+02 0.147E+03 0.582E+02 -.196E+01 0.170E+01 0.125E+01 -.552E-05 -.595E-04 0.557E-04
0.882E+02 0.571E+02 0.775E+00 -.903E+02 -.587E+02 -.191E+01 0.209E+01 0.164E+01 0.115E+01 0.877E-04 0.180E-04 0.274E-04
0.120E+03 0.244E+02 -.189E+02 -.120E+03 -.271E+02 0.208E+02 0.129E-01 0.261E+01 -.181E+01 0.316E-04 -.491E-04 0.104E-04
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-.382E+02 -.924E+02 -.513E+02 0.372E+02 0.918E+02 0.538E+02 0.114E+01 0.563E+00 -.250E+01 -.399E-04 -.847E-04 0.168E-04
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0.482E+02 0.102E+03 0.882E+02 -.501E+02 -.102E+03 -.900E+02 0.173E+01 0.651E+00 0.172E+01 -.107E-03 0.142E-03 0.771E-04
0.700E+02 0.114E+03 -.101E+03 -.715E+02 -.114E+03 0.103E+03 0.166E+01 -.704E-01 -.214E+01 0.146E-03 0.373E-04 0.157E-03
-.767E+02 -.539E+02 0.268E+03 0.112E+03 0.487E+02 -.279E+03 -.354E+02 0.527E+01 0.115E+02 0.904E-04 -.181E-04 -.363E-04
0.882E+02 -.649E+02 -.112E+03 -.954E+02 0.634E+02 0.130E+03 0.724E+01 0.157E+01 -.179E+02 0.222E-04 0.116E-04 0.291E-04
0.693E+02 -.118E+03 0.243E+03 -.353E+02 0.111E+03 -.241E+03 -.342E+02 0.744E+01 -.202E+01 -.173E-05 -.692E-04 -.302E-04
0.241E+03 -.228E+03 -.552E+02 -.227E+03 0.261E+03 0.476E+02 -.154E+02 -.333E+02 0.774E+01 -.488E-04 -.827E-04 0.112E-03
0.317E+00 0.771E+01 0.277E+03 -.222E+02 -.339E+02 -.289E+03 0.220E+02 0.263E+02 0.129E+02 0.346E-04 0.245E-04 -.881E-04
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-.307E+03 -.183E+03 -.210E+02 0.333E+03 0.170E+03 -.401E+01 -.266E+02 0.126E+02 0.245E+02 -.535E-04 -.964E-04 0.554E-04
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-.435E+02 0.128E+03 0.277E+01 0.422E+02 -.128E+03 -.245E+01 0.125E+01 0.518E+00 -.269E+00 0.774E-05 0.109E-03 0.238E-03
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-.741E+02 0.183E+03 0.102E+03 0.601E+02 -.185E+03 -.108E+03 0.141E+02 0.100E+01 0.603E+01 0.717E-04 0.902E-04 0.976E-04
0.448E+02 0.277E+02 -.723E+02 -.464E+02 -.304E+02 0.765E+02 0.160E+01 0.268E+01 -.423E+01 -.103E-04 0.788E-06 0.143E-04
0.987E+01 -.742E+02 -.424E+02 -.869E+01 0.790E+02 0.442E+02 -.119E+01 -.484E+01 -.175E+01 -.178E-05 -.137E-05 0.138E-04
0.452E+02 -.497E+02 0.765E+02 -.511E+02 0.533E+02 -.802E+02 0.596E+01 -.367E+01 0.377E+01 0.307E-04 -.190E-04 0.755E-05
0.276E+02 0.636E+02 -.496E+02 -.284E+02 -.659E+02 0.544E+02 0.738E+00 0.232E+01 -.481E+01 0.653E-05 -.713E-05 -.403E-05
-.350E+02 0.606E+02 0.337E+02 0.396E+02 -.625E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 0.276E-05 -.115E-04 0.119E-05
0.505E+02 0.583E+02 0.413E+02 -.544E+02 -.600E+02 -.446E+02 0.388E+01 0.166E+01 0.330E+01 0.101E-04 -.741E-05 0.143E-06
0.726E+02 0.141E+02 0.469E+02 -.765E+02 -.135E+02 -.506E+02 0.390E+01 -.583E+00 0.365E+01 -.970E-05 0.289E-05 -.102E-04
0.576E+02 0.403E+02 -.476E+02 -.599E+02 -.421E+02 0.521E+02 0.229E+01 0.174E+01 -.450E+01 -.982E-05 0.296E-05 0.222E-04
0.415E+01 0.681E+02 0.276E+02 -.937E+00 -.721E+02 -.294E+02 -.320E+01 0.399E+01 0.173E+01 0.661E-05 -.634E-05 -.658E-05
0.655E+02 -.587E+02 0.933E+02 -.699E+02 0.624E+02 -.988E+02 0.456E+01 -.380E+01 0.560E+01 0.543E-05 -.134E-04 -.653E-05
0.113E+03 0.123E+01 -.446E+02 -.120E+03 -.302E+01 0.476E+02 0.713E+01 0.189E+01 -.324E+01 -.460E-04 -.226E-04 0.399E-04
-.590E+01 -.348E+02 0.506E+02 0.679E+01 0.357E+02 -.535E+02 -.115E+01 -.897E+00 0.291E+01 0.237E-04 0.140E-04 0.632E-05
0.999E+01 -.627E+02 -.298E+02 -.997E+01 0.650E+02 0.317E+02 0.268E-01 -.239E+01 -.189E+01 0.112E-04 0.124E-04 -.429E-05
-.132E+02 0.326E+02 -.103E+02 0.147E+02 -.338E+02 0.117E+02 -.163E+01 0.156E+01 -.173E+01 0.498E-05 0.818E-05 -.100E-04
-.674E+01 0.295E+02 0.539E+02 0.685E+01 -.307E+02 -.567E+02 -.312E+00 0.117E+01 0.282E+01 0.897E-05 0.154E-04 0.639E-05
0.271E+02 0.602E+02 -.315E+01 -.289E+02 -.622E+02 0.211E+01 0.189E+01 0.202E+01 0.121E+01 0.329E-06 -.176E-04 -.595E-05
-.162E+02 0.427E+02 -.324E+02 0.185E+02 -.440E+02 0.335E+02 -.248E+01 0.140E+01 -.119E+01 0.853E-05 -.645E-05 -.788E-05
0.866E+02 -.201E+02 -.257E+02 -.938E+02 0.226E+02 0.243E+02 0.684E+01 -.238E+01 0.127E+01 0.465E-05 0.557E-05 0.910E-05
-.184E+02 -.445E+02 -.780E+02 0.218E+02 0.487E+02 0.826E+02 -.335E+01 -.432E+01 -.461E+01 -.649E-05 0.680E-05 -.235E-05
-.574E+02 -.219E+02 0.429E+02 0.630E+02 0.230E+02 -.445E+02 -.620E+01 -.268E+00 0.196E+01 -.465E-04 0.667E-05 -.325E-06
0.101E+02 -.594E+02 -.556E+02 -.103E+02 0.614E+02 0.593E+02 0.110E+01 -.249E+01 -.529E+01 0.820E-05 -.537E-05 -.478E-04
-.193E+02 -.113E+02 -.848E+02 0.185E+02 0.115E+02 0.898E+02 0.122E+01 0.424E-01 -.505E+01 -.503E-05 0.795E-06 0.672E-05
-.963E+02 0.140E+02 -.736E+01 0.101E+03 -.155E+02 0.674E+01 -.503E+01 0.154E+01 0.746E+00 -.857E-05 -.690E-05 -.369E-05
-.377E+02 -.573E+02 0.834E+02 0.408E+02 0.633E+02 -.869E+02 -.326E+01 -.616E+01 0.379E+01 0.499E-05 -.373E-06 -.167E-04
0.822E+01 -.138E+02 -.844E+02 -.800E+01 0.136E+02 0.891E+02 -.146E+00 0.344E-02 -.523E+01 -.513E-06 0.357E-05 0.130E-04
0.352E+02 0.330E+02 -.394E+01 -.377E+02 -.371E+02 0.264E+01 0.166E+01 0.457E+01 0.183E+01 0.361E-05 -.530E-05 -.300E-06
0.471E+02 -.582E+02 -.540E+01 -.501E+02 0.617E+02 0.391E+01 0.286E+01 -.403E+01 0.167E+01 -.510E-05 0.185E-05 0.355E-05
0.113E+02 -.819E+02 0.142E+02 -.115E+02 0.868E+02 -.163E+02 0.187E+00 -.491E+01 0.210E+01 -.308E-05 -.256E-04 0.139E-04
0.396E+01 -.363E+02 -.729E+02 -.369E+01 0.368E+02 0.782E+02 -.241E+00 -.591E+00 -.530E+01 -.167E-05 -.124E-04 0.267E-04
0.621E+02 -.154E+02 0.145E+00 -.667E+02 0.131E+02 -.122E+01 0.477E+01 0.225E+01 0.105E+01 -.298E-05 -.151E-04 0.921E-05
-.320E+02 -.892E+02 0.882E+02 0.337E+02 0.956E+02 -.935E+02 -.170E+01 -.637E+01 0.517E+01 0.253E-05 -.114E-04 -.288E-04
-.361E+02 -.894E+02 -.746E+02 0.363E+02 0.959E+02 0.812E+02 -.198E+00 -.601E+01 -.618E+01 -.101E-04 0.166E-05 0.424E-04
-.465E+02 0.148E+02 0.523E+02 0.472E+02 -.150E+02 -.551E+02 -.665E+00 0.112E+00 0.296E+01 0.189E-04 0.171E-04 -.333E-05
-.723E+02 0.268E+02 -.189E+02 0.747E+02 -.277E+02 0.206E+02 -.244E+01 0.797E+00 -.171E+01 0.305E-05 -.349E-06 0.196E-04
0.359E+02 0.452E+02 0.387E+00 -.384E+02 -.465E+02 0.579E+00 0.262E+01 0.132E+01 -.975E+00 -.331E-04 0.953E-05 0.221E-04
0.530E+01 0.157E+01 0.530E+02 -.582E+01 0.116E+00 -.553E+02 0.530E+00 -.177E+01 0.244E+01 -.138E-04 0.340E-04 -.296E-05
0.344E+02 -.223E+01 -.295E+02 -.368E+02 0.435E+01 0.297E+02 0.236E+01 -.204E+01 -.301E+00 0.313E-04 -.432E-05 0.855E-05
0.169E+02 0.583E+02 -.252E+02 -.179E+02 -.611E+02 0.256E+02 0.108E+01 0.285E+01 -.383E+00 0.221E-04 0.219E-04 0.368E-05
-.276E+02 -.569E+02 -.567E+02 0.287E+02 0.636E+02 0.585E+02 -.111E+01 -.684E+01 -.176E+01 -.112E-04 -.887E-04 -.313E-04
-.761E+02 0.576E+02 -.459E+02 0.814E+02 -.615E+02 0.474E+02 -.553E+01 0.409E+01 -.156E+01 -.705E-04 0.587E-04 -.345E-04
-.712E+02 0.119E+02 0.652E+02 0.765E+02 -.103E+02 -.701E+02 -.523E+01 -.153E+01 0.481E+01 0.614E-04 0.366E-04 -.322E-04
-.355E+02 0.842E+02 -.316E+02 0.374E+02 -.896E+02 0.358E+02 -.195E+01 0.546E+01 -.419E+01 0.227E-04 -.291E-04 0.574E-04
-----------------------------------------------------------------------------------------------
0.313E+02 -.508E+02 -.371E+02 0.412E-12 0.369E-12 0.355E-13 -.313E+02 0.508E+02 0.371E+02 0.445E-03 0.191E-03 0.765E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51020 10.53048 4.92923 -0.013985 -0.027128 -0.024068
8.07553 7.91824 4.21849 0.005733 0.031181 0.001746
4.16747 9.10466 3.45206 -0.031037 -0.006726 -0.013835
19.49675 12.83077 7.25373 -0.100484 0.005749 0.111759
16.73642 11.65362 7.62780 -0.402827 -0.036644 -0.220061
17.79674 15.52341 7.23812 0.059886 -0.073829 -0.005975
8.12172 9.78406 4.30317 -0.043400 0.011900 0.014645
5.11165 10.69934 3.72073 0.046602 -0.127832 0.093397
10.84770 10.78476 5.44272 -0.518579 -0.176219 -0.143887
13.36973 9.43805 5.23090 0.406215 0.733531 0.491559
11.28299 8.41630 7.33183 -0.141616 -0.141904 -0.170569
18.29213 11.55877 6.65515 0.176632 -0.138612 -0.535913
19.26089 14.54414 6.56228 0.189195 0.027190 0.044685
19.03825 8.44104 6.48607 0.178624 0.102455 -0.114517
17.07457 6.42577 5.42691 -0.179511 0.208190 -0.104809
16.91325 7.34350 8.35488 0.181880 -0.134410 0.015722
8.49824 10.40475 2.81622 -0.124647 0.070247 -0.039878
9.28962 10.23493 5.37730 0.051759 0.088034 0.111474
5.84784 11.23949 2.32088 -0.141786 0.145564 -0.282936
4.04845 11.90326 4.14677 -0.511342 0.025347 0.194090
17.93234 11.71759 5.03225 0.147059 0.124161 0.159706
18.82039 10.01706 6.89354 0.109407 0.013462 0.071919
19.13903 14.29681 4.90891 -0.001341 -0.042342 0.145835
20.66516 15.41438 6.79836 -0.097570 -0.231626 -0.434227
11.83825 9.46985 6.03573 -0.282656 -0.038310 -0.004426
10.41249 9.18103 8.62253 0.432166 -0.084597 -0.128815
13.64937 11.21259 5.01588 0.857252 -1.153904 1.445909
17.65677 7.41870 6.75631 0.014106 0.076575 0.048363
17.98880 7.72223 9.64479 0.155154 -0.088094 0.058358
18.10730 5.17257 4.84749 0.033413 -0.144906 0.133758
6.16790 9.96150 5.81044 -0.004987 0.005144 0.006215
6.75705 11.54657 5.28584 -0.007852 -0.012018 -0.003482
7.74545 10.85412 2.37147 0.100597 -0.082724 0.062341
7.91644 7.45409 5.20284 -0.007018 0.015122 0.010767
9.02578 7.53562 3.81578 -0.006415 0.003526 -0.003843
7.27164 7.58801 3.54432 -0.014985 -0.051818 -0.019196
3.36960 9.23476 2.70511 -0.006905 -0.012673 -0.019895
3.69759 8.76015 4.38724 0.003384 0.002008 0.000803
4.82728 8.29684 3.10173 0.009542 0.016079 -0.008149
5.28196 11.68637 1.66413 0.147464 -0.105664 0.153045
3.19074 11.64356 4.53734 0.372935 0.102742 -0.171083
11.33748 11.17520 4.09873 -0.263366 0.002600 -0.042248
10.85020 11.95423 6.38042 0.044508 -0.083734 -0.032163
14.26894 8.60482 6.14765 -0.088994 0.354342 -0.343065
13.50488 8.86100 3.85603 -0.205103 -0.025143 0.035364
10.33598 7.40935 6.74009 0.110102 0.099273 0.167434
12.49222 7.74757 7.90865 -0.093945 0.086704 -0.048568
9.47738 9.52056 8.44158 -0.309326 0.076818 -0.062485
10.89187 9.80821 9.26700 0.021228 -0.050716 -0.025811
14.65608 11.25610 4.72938 -0.640118 0.775826 0.362478
13.48499 11.64902 5.98574 0.863434 -0.479548 -1.605089
19.24145 12.82850 8.33257 0.460646 0.154152 -0.038340
20.54403 12.51674 7.09695 -0.090435 0.132700 0.124965
18.34919 12.48813 4.58334 -0.150610 -0.152969 0.249565
16.78164 11.64865 8.73839 0.069910 -0.141899 -0.535270
16.36972 10.67913 7.22862 -0.794955 0.419451 0.534774
16.12382 12.51035 7.27366 -0.046002 -0.482900 0.177227
17.77204 16.53566 6.79995 0.031967 -0.063667 -0.003992
17.86238 15.64112 8.33326 0.021824 -0.022663 -0.050997
16.82428 15.05186 7.01981 0.115618 -0.032631 -0.020297
19.33586 15.04834 4.33211 0.020892 0.117102 -0.095128
20.65964 16.07728 7.49105 0.029025 0.413750 0.374472
19.36144 8.35072 5.02189 -0.010811 -0.072270 0.108929
20.21536 8.03600 7.30715 -0.015125 -0.146310 -0.038100
15.81667 5.78886 5.92228 0.061294 0.024075 -0.009704
16.82699 7.29413 4.23062 0.016266 -0.081722 0.120699
15.80593 8.32378 8.48873 -0.090644 0.078353 -0.051579
16.40207 5.94964 8.52775 0.025473 0.042211 -0.008308
18.15810 8.69754 9.88667 0.032039 -0.135625 0.008154
18.79843 7.13498 9.86028 -0.198171 0.212447 -0.060720
18.84615 5.39090 4.18795 0.083336 0.068280 -0.116224
18.39366 4.40399 5.45154 -0.050020 0.017485 -0.002505
-----------------------------------------------------------------------------------
total drift: -0.005266 -0.001933 0.002337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6416222676 eV
energy without entropy= -382.6932968818 energy(sigma->0) = -382.65884714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.499 0.013 2.184
5 0.669 1.503 0.017 2.189
6 0.670 1.497 0.017 2.184
7 0.668 0.962 0.335 1.965
8 0.673 0.965 0.323 1.961
9 0.680 0.962 0.266 1.908
10 0.683 0.960 0.217 1.859
11 0.677 0.970 0.229 1.876
12 0.670 0.973 0.343 1.985
13 0.671 0.953 0.314 1.938
14 0.672 0.961 0.274 1.908
15 0.678 0.978 0.235 1.891
16 0.680 0.979 0.235 1.894
17 1.244 2.947 0.010 4.201
18 1.237 2.971 0.005 4.213
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.197
21 1.243 2.942 0.010 4.194
22 1.233 2.981 0.004 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.949 0.011 4.205
25 0.973 2.199 0.006 3.179
26 0.965 2.230 0.014 3.209
27 0.988 2.132 0.015 3.134
28 0.975 2.190 0.006 3.170
29 0.960 2.237 0.014 3.210
30 0.965 2.234 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.152 0.006 0.000 0.158
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.147 0.001 0.000 0.148
45 0.150 0.001 0.000 0.151
46 0.151 0.001 0.000 0.151
47 0.150 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.154 0.004 0.000 0.158
51 0.149 0.003 0.000 0.152
52 0.158 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.153
55 0.158 0.002 0.000 0.161
56 0.158 0.002 0.000 0.160
57 0.159 0.002 0.000 0.162
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 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.63 3.01 91.73
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 692.761
User time (sec): 621.345
System time (sec): 71.416
Elapsed time (sec): 694.998
Maximum memory used (kb): 1303108.
Average memory used (kb): N/A
Minor page faults: 413676
Major page faults: 0
Voluntary context switches: 12318