./iterations/neb0_image04_iter25_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:24:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.381 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210341110 0.527763030 0.318267480
0.262271650 0.397546970 0.269513240
0.132084350 0.456533060 0.219593140
0.650054670 0.638188380 0.494339970
0.553851710 0.580509090 0.496729650
0.599935240 0.775222750 0.494189220
0.264230880 0.490717000 0.276447780
0.163643950 0.536227050 0.237294360
0.355656330 0.540026090 0.352580220
0.444597930 0.475317200 0.352803450
0.370042480 0.422813690 0.477055690
0.610672700 0.574345570 0.446793890
0.647539540 0.724789930 0.449454550
0.640736600 0.421608330 0.442950780
0.575813210 0.320262020 0.372440690
0.570690050 0.366096340 0.567538450
0.276782460 0.523628910 0.178513430
0.304183200 0.511097970 0.347378080
0.188116900 0.562092760 0.143003690
0.128300790 0.597296600 0.264378840
0.607833280 0.582627110 0.337078270
0.630251230 0.499544590 0.470789020
0.643353940 0.713905100 0.338978030
0.695114660 0.766200020 0.465150630
0.390336740 0.477020700 0.394252600
0.340900330 0.460635640 0.562419160
0.465991990 0.555441340 0.358032370
0.595360520 0.369477670 0.460953980
0.605896050 0.384858570 0.654406050
0.610819550 0.257530070 0.335073070
0.198710510 0.499152920 0.376722850
0.218194100 0.578603320 0.342404160
0.251305890 0.543985020 0.147856700
0.257104460 0.374521120 0.335325480
0.293991880 0.378503840 0.242751620
0.235499510 0.380500840 0.224783110
0.105575930 0.462766260 0.169527370
0.116535410 0.438823580 0.281776230
0.154467580 0.416699790 0.195972500
0.169598230 0.585210840 0.099821340
0.099893700 0.584919060 0.290376640
0.372103180 0.559983260 0.262745500
0.354574600 0.598861150 0.413683170
0.468899940 0.423298380 0.405736870
0.446910920 0.457760320 0.256125380
0.338607690 0.373689390 0.436682420
0.409564910 0.388593810 0.516190010
0.309298480 0.477116730 0.551398000
0.356907400 0.491074960 0.606377820
0.489627040 0.569844460 0.313232280
0.471650230 0.577464240 0.418129240
0.645790950 0.639603350 0.567401510
0.684108560 0.619452250 0.481905990
0.620354290 0.624788060 0.315008730
0.553770280 0.570752230 0.568824510
0.532363840 0.542972870 0.464806730
0.539084420 0.630229580 0.485054380
0.599182760 0.825637650 0.464805320
0.601994130 0.780735470 0.567137830
0.567852890 0.751082080 0.479050100
0.651260880 0.751352900 0.301027170
0.695485530 0.801165670 0.509814000
0.652243610 0.416605510 0.346177130
0.679921950 0.401255170 0.497730120
0.534041500 0.288254030 0.405268460
0.567628430 0.363079650 0.292847690
0.533461200 0.415446810 0.573811120
0.553535200 0.296620120 0.579149520
0.612481620 0.433479040 0.669304640
0.632940360 0.355816700 0.667575070
0.635420890 0.268580040 0.290811350
0.620328930 0.219696940 0.376278290
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)
0.21034111 0.52776303 0.31826748
0.26227165 0.39754697 0.26951324
0.13208435 0.45653306 0.21959314
0.65005467 0.63818838 0.49433997
0.55385171 0.58050909 0.49672965
0.59993524 0.77522275 0.49418922
0.26423088 0.49071700 0.27644778
0.16364395 0.53622705 0.23729436
0.35565633 0.54002609 0.35258022
0.44459793 0.47531720 0.35280345
0.37004248 0.42281369 0.47705569
0.61067270 0.57434557 0.44679389
0.64753954 0.72478993 0.44945455
0.64073660 0.42160833 0.44295078
0.57581321 0.32026202 0.37244069
0.57069005 0.36609634 0.56753845
0.27678246 0.52362891 0.17851343
0.30418320 0.51109797 0.34737808
0.18811690 0.56209276 0.14300369
0.12830079 0.59729660 0.26437884
0.60783328 0.58262711 0.33707827
0.63025123 0.49954459 0.47078902
0.64335394 0.71390510 0.33897803
0.69511466 0.76620002 0.46515063
0.39033674 0.47702070 0.39425260
0.34090033 0.46063564 0.56241916
0.46599199 0.55544134 0.35803237
0.59536052 0.36947767 0.46095398
0.60589605 0.38485857 0.65440605
0.61081955 0.25753007 0.33507307
0.19871051 0.49915292 0.37672285
0.21819410 0.57860332 0.34240416
0.25130589 0.54398502 0.14785670
0.25710446 0.37452112 0.33532548
0.29399188 0.37850384 0.24275162
0.23549951 0.38050084 0.22478311
0.10557593 0.46276626 0.16952737
0.11653541 0.43882358 0.28177623
0.15446758 0.41669979 0.19597250
0.16959823 0.58521084 0.09982134
0.09989370 0.58491906 0.29037664
0.37210318 0.55998326 0.26274550
0.35457460 0.59886115 0.41368317
0.46889994 0.42329838 0.40573687
0.44691092 0.45776032 0.25612538
0.33860769 0.37368939 0.43668242
0.40956491 0.38859381 0.51619001
0.30929848 0.47711673 0.55139800
0.35690740 0.49107496 0.60637782
0.48962704 0.56984446 0.31323228
0.47165023 0.57746424 0.41812924
0.64579095 0.63960335 0.56740151
0.68410856 0.61945225 0.48190599
0.62035429 0.62478806 0.31500873
0.55377028 0.57075223 0.56882451
0.53236384 0.54297287 0.46480673
0.53908442 0.63022958 0.48505438
0.59918276 0.82563765 0.46480532
0.60199413 0.78073547 0.56713783
0.56785289 0.75108208 0.47905010
0.65126088 0.75135290 0.30102717
0.69548553 0.80116567 0.50981400
0.65224361 0.41660551 0.34617713
0.67992195 0.40125517 0.49773012
0.53404150 0.28825403 0.40526846
0.56762843 0.36307965 0.29284769
0.53346120 0.41544681 0.57381112
0.55353520 0.29662012 0.57914952
0.61248162 0.43347904 0.66930464
0.63294036 0.35581670 0.66757507
0.63542089 0.26858004 0.29081135
0.62032893 0.21969694 0.37627829
position of ions in cartesian coordinates (Angst):
6.31023330 10.55526060 4.77401220
7.86814950 7.95093940 4.04269860
3.96253050 9.13066120 3.29389710
19.50164010 12.76376760 7.41509955
16.61555130 11.61018180 7.45094475
17.99805720 15.50445500 7.41283830
7.92692640 9.81434000 4.14671670
4.90931850 10.72454100 3.55941540
10.66968990 10.80052180 5.28870330
13.33793790 9.50634400 5.29205175
11.10127440 8.45627380 7.15583535
18.32018100 11.48691140 6.70190835
19.42618620 14.49579860 6.74181825
19.22209800 8.43216660 6.64426170
17.27439630 6.40524040 5.58661035
17.12070150 7.32192680 8.51307675
8.30347380 10.47257820 2.67770145
9.12549600 10.22195940 5.21067120
5.64350700 11.24185520 2.14505535
3.84902370 11.94593200 3.96568260
18.23499840 11.65254220 5.05617405
18.90753690 9.99089180 7.06183530
19.30061820 14.27810200 5.08467045
20.85343980 15.32400040 6.97725945
11.71010220 9.54041400 5.91378900
10.22700990 9.21271280 8.43628740
13.97975970 11.10882680 5.37048555
17.86081560 7.38955340 6.91430970
18.17688150 7.69717140 9.81609075
18.32458650 5.15060140 5.02609605
5.96131530 9.98305840 5.65084275
6.54582300 11.57206640 5.13606240
7.53917670 10.87970040 2.21785050
7.71313380 7.49042240 5.02988220
8.81975640 7.57007680 3.64127430
7.06498530 7.61001680 3.37174665
3.16727790 9.25532520 2.54291055
3.49606230 8.77647160 4.22664345
4.63402740 8.33399580 2.93958750
5.08794690 11.70421680 1.49732010
2.99681100 11.69838120 4.35564960
11.16309540 11.19966520 3.94118250
10.63723800 11.97722300 6.20524755
14.06699820 8.46596760 6.08605305
13.40732760 9.15520640 3.84188070
10.15823070 7.47378780 6.55023630
12.28694730 7.77187620 7.74285015
9.27895440 9.54233460 8.27097000
10.70722200 9.82149920 9.09566730
14.68881120 11.39688920 4.69848420
14.14950690 11.54928480 6.27193860
19.37372850 12.79206700 8.51102265
20.52325680 12.38904500 7.22858985
18.61062870 12.49576120 4.72513095
16.61310840 11.41504460 8.53236765
15.97091520 10.85945740 6.97210095
16.17253260 12.60459160 7.27581570
17.97548280 16.51275300 6.97207980
18.05982390 15.61470940 8.50706745
17.03558670 15.02164160 7.18575150
19.53782640 15.02705800 4.51540755
20.86456590 16.02331340 7.64721000
19.56730830 8.33211020 5.19265695
20.39765850 8.02510340 7.46595180
16.02124500 5.76508060 6.07902690
17.02885290 7.26159300 4.39271535
16.00383600 8.30893620 8.60716680
16.60605600 5.93240240 8.68724280
18.37444860 8.66958080 10.03956960
18.98821080 7.11633400 10.01362605
19.06262670 5.37160080 4.36217025
18.60986790 4.39393880 5.64417435
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1427 (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) : 0.1449505E+04 (-0.4420132E+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 = 14403.07241434
-Hartree energ DENC = -19920.87404209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94267959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01003351
eigenvalues EBANDS = -1102.49646333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.50457420 eV
energy without entropy = 1449.49454069 energy(sigma->0) = 1449.50122970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224275E+04 (-0.1149506E+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 = 14403.07241434
-Hartree energ DENC = -19920.87404209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94267959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05503737
eigenvalues EBANDS = -2326.81639594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.22964545 eV
energy without entropy = 225.17460808 energy(sigma->0) = 225.21129966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5876450E+03 (-0.5843384E+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 = 14403.07241434
-Hartree energ DENC = -19920.87404209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94267959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02189259
eigenvalues EBANDS = -2914.42822277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.41532616 eV
energy without entropy = -362.43721875 energy(sigma->0) = -362.42262369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7090079E+02 (-0.7064033E+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 = 14403.07241434
-Hartree energ DENC = -19920.87404209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94267959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924169
eigenvalues EBANDS = -2985.34635805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31611234 eV
energy without entropy = -433.35535403 energy(sigma->0) = -433.32919290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587016E+01 (-0.1584584E+01)
number of electron 184.0000081 magnetization
augmentation part 8.2843309 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -19920.87404209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94267959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949401
eigenvalues EBANDS = -2986.93362674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90312871 eV
energy without entropy = -434.94262272 energy(sigma->0) = -434.91629338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587779E+02 (-0.1476113E+02)
number of electron 184.0000066 magnetization
augmentation part 6.3914772 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20349.25083162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22273714
PAW double counting = 10123.92420297 -9978.43175533
entropy T*S EENTRO = 0.04882179
eigenvalues EBANDS = -2532.85263735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02534246 eV
energy without entropy = -389.07416425 energy(sigma->0) = -389.04161639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449857E+01 (-0.1353085E+01)
number of electron 184.0000064 magnetization
augmentation part 6.0995007 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20492.23387567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41948164
PAW double counting = 15021.26527921 -14876.49515407
entropy T*S EENTRO = 0.02884226
eigenvalues EBANDS = -2393.87417880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57548551 eV
energy without entropy = -385.60432777 energy(sigma->0) = -385.58509959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459155E+01 (-0.2297467E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1956620 magnetization
Broyden mixing:
rms(total) = 0.43580E+00 rms(broyden)= 0.43572E+00
rms(prec ) = 0.45510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.2684 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20565.56685112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38547790
PAW double counting = 17234.27824783 -17089.71809837
entropy T*S EENTRO = 0.03452779
eigenvalues EBANDS = -2322.84375473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11633075 eV
energy without entropy = -384.15085854 energy(sigma->0) = -384.12784002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5425186E+00 (-0.1635649E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1685394 magnetization
Broyden mixing:
rms(total) = 0.12948E+00 rms(broyden)= 0.12934E+00
rms(prec ) = 0.14774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
2.2900 1.1052 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20648.05677661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55373987
PAW double counting = 18923.42526195 -18779.17221918
entropy T*S EENTRO = 0.01767968
eigenvalues EBANDS = -2243.65561782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57381218 eV
energy without entropy = -383.59149185 energy(sigma->0) = -383.57970540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7986205E-01 (-0.1628077E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1593756 magnetization
Broyden mixing:
rms(total) = 0.92000E-01 rms(broyden)= 0.91957E-01
rms(prec ) = 0.10873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.2798 1.2004 0.9630 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20665.53842746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01158355
PAW double counting = 18990.81403928 -18846.53239210
entropy T*S EENTRO = 0.03608561
eigenvalues EBANDS = -2226.59895893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49395013 eV
energy without entropy = -383.53003573 energy(sigma->0) = -383.50597866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3208969E-01 (-0.1049520E-01)
number of electron 184.0000065 magnetization
augmentation part 6.1586475 magnetization
Broyden mixing:
rms(total) = 0.80952E-01 rms(broyden)= 0.80770E-01
rms(prec ) = 0.95791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.2346 1.4736 1.0261 1.0261 0.7725 0.7725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20680.52796312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29045418
PAW double counting = 19003.08658423 -18858.75399185
entropy T*S EENTRO = 0.04534145
eigenvalues EBANDS = -2211.91640526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46186044 eV
energy without entropy = -383.50720189 energy(sigma->0) = -383.47697425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1386294E-01 (-0.1627995E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1529639 magnetization
Broyden mixing:
rms(total) = 0.55114E-01 rms(broyden)= 0.54903E-01
rms(prec ) = 0.69821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.0893 2.0893 1.1255 1.1255 0.8437 0.6921 0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20690.67368302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48784093
PAW double counting = 18998.61629098 -18854.25912990
entropy T*S EENTRO = 0.04191205
eigenvalues EBANDS = -2201.97534847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44799750 eV
energy without entropy = -383.48990954 energy(sigma->0) = -383.46196818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2066445E-01 (-0.1407598E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1524842 magnetization
Broyden mixing:
rms(total) = 0.23589E-01 rms(broyden)= 0.23568E-01
rms(prec ) = 0.37658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.6698 2.6698 1.1005 1.1005 1.0255 0.8219 0.6840 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20708.62504916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77502159
PAW double counting = 18985.68627794 -18841.28047972
entropy T*S EENTRO = 0.04443849
eigenvalues EBANDS = -2184.34166212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42733305 eV
energy without entropy = -383.47177154 energy(sigma->0) = -383.44214588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2759512E-02 (-0.2353197E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1508316 magnetization
Broyden mixing:
rms(total) = 0.51015E-01 rms(broyden)= 0.50883E-01
rms(prec ) = 0.57402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.9152 2.5857 1.0643 1.0643 0.8848 0.8848 0.8127 0.5382 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20730.10437426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09484662
PAW double counting = 18963.25663923 -18818.80981053
entropy T*S EENTRO = 0.04754612
eigenvalues EBANDS = -2163.22354064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42457354 eV
energy without entropy = -383.47211966 energy(sigma->0) = -383.44042224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6208489E-03 (-0.7748893E-03)
number of electron 184.0000065 magnetization
augmentation part 6.1507111 magnetization
Broyden mixing:
rms(total) = 0.30044E-01 rms(broyden)= 0.30000E-01
rms(prec ) = 0.36089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
3.1808 2.5234 0.9572 0.9572 1.0786 1.0786 0.9924 0.5172 0.5172 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20733.18021367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12019484
PAW double counting = 18952.79681383 -18808.34477619
entropy T*S EENTRO = 0.04767903
eigenvalues EBANDS = -2160.17777047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42395269 eV
energy without entropy = -383.47163172 energy(sigma->0) = -383.43984570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5718619E-02 (-0.4569943E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1487968 magnetization
Broyden mixing:
rms(total) = 0.16114E-01 rms(broyden)= 0.15956E-01
rms(prec ) = 0.21196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
3.5147 2.4929 1.1219 1.1219 1.0293 1.0293 1.0057 0.7655 0.5591 0.5591
0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20739.79011344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18228244
PAW double counting = 18941.69034001 -18797.23372786
entropy T*S EENTRO = 0.04883658
eigenvalues EBANDS = -2153.64140896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42967131 eV
energy without entropy = -383.47850789 energy(sigma->0) = -383.44595017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7783675E-02 (-0.2769515E-03)
number of electron 184.0000065 magnetization
augmentation part 6.1478742 magnetization
Broyden mixing:
rms(total) = 0.14499E-01 rms(broyden)= 0.14483E-01
rms(prec ) = 0.18218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
3.9184 2.5134 1.7812 1.2112 0.9496 0.9496 0.9284 0.8412 0.8412 0.5443
0.5443 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20746.70784515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23478839
PAW double counting = 18931.33359477 -18786.87367833
entropy T*S EENTRO = 0.05072904
eigenvalues EBANDS = -2146.78916365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43745498 eV
energy without entropy = -383.48818403 energy(sigma->0) = -383.45436466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9201193E-02 (-0.9531943E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1470512 magnetization
Broyden mixing:
rms(total) = 0.31968E-01 rms(broyden)= 0.31920E-01
rms(prec ) = 0.35563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.6538 2.5936 2.2999 0.9616 0.9616 1.0714 1.0578 1.0578 0.5736 0.5736
0.6609 0.5216 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20751.85874511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25804482
PAW double counting = 18923.85509830 -18779.39560456
entropy T*S EENTRO = 0.05089662
eigenvalues EBANDS = -2141.67046617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44665617 eV
energy without entropy = -383.49755279 energy(sigma->0) = -383.46362171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4835784E-02 (-0.2805772E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1475030 magnetization
Broyden mixing:
rms(total) = 0.22461E-01 rms(broyden)= 0.22449E-01
rms(prec ) = 0.24754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.7322 2.5700 2.3211 1.1624 1.0282 1.0282 0.7454 0.7454 0.8045 0.8045
0.7755 0.5116 0.5116 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20755.25859500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27137958
PAW double counting = 18921.44518395 -18776.98446656
entropy T*S EENTRO = 0.04987608
eigenvalues EBANDS = -2138.28898995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45149196 eV
energy without entropy = -383.50136804 energy(sigma->0) = -383.46811732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1133968E-02 (-0.5679073E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1476592 magnetization
Broyden mixing:
rms(total) = 0.20703E-01 rms(broyden)= 0.20698E-01
rms(prec ) = 0.22993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
5.2924 2.7355 2.3933 1.2424 1.0982 1.0982 1.0042 1.0042 0.7703 0.7703
0.6112 0.6112 0.5452 0.5452 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20755.72306136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27391010
PAW double counting = 18922.56137194 -18778.10065378
entropy T*S EENTRO = 0.05065998
eigenvalues EBANDS = -2137.82897274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45262593 eV
energy without entropy = -383.50328591 energy(sigma->0) = -383.46951259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7489974E-02 (-0.2006869E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1476276 magnetization
Broyden mixing:
rms(total) = 0.39851E-02 rms(broyden)= 0.38072E-02
rms(prec ) = 0.48391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
5.9477 2.8865 2.3819 1.4028 1.2322 1.2322 0.9015 0.9015 0.7291 0.7291
0.8350 0.6929 0.6929 0.5401 0.5401 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20757.89726029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27333716
PAW double counting = 18928.18844389 -18783.72718933
entropy T*S EENTRO = 0.05041891
eigenvalues EBANDS = -2135.66198617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46011590 eV
energy without entropy = -383.51053481 energy(sigma->0) = -383.47692220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4569013E-02 (-0.5535899E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1480963 magnetization
Broyden mixing:
rms(total) = 0.69010E-02 rms(broyden)= 0.68703E-02
rms(prec ) = 0.76273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
6.0017 2.9079 2.3956 1.3135 1.3135 1.2540 0.9638 0.9638 0.7142 0.7142
0.8782 0.8164 0.7054 0.7054 0.5437 0.5437 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20758.86680565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26889842
PAW double counting = 18929.84258997 -18785.37980665
entropy T*S EENTRO = 0.05032695
eigenvalues EBANDS = -2134.69400789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46468491 eV
energy without entropy = -383.51501187 energy(sigma->0) = -383.48146057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2762973E-02 (-0.1829453E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1479879 magnetization
Broyden mixing:
rms(total) = 0.65340E-02 rms(broyden)= 0.65315E-02
rms(prec ) = 0.72328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
6.4161 3.1535 2.3391 1.8763 1.1470 1.1470 1.1999 1.1999 0.9634 0.8559
0.8559 0.7085 0.7085 0.6473 0.6473 0.5382 0.5382 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20759.20190167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26653333
PAW double counting = 18931.23024909 -18786.76732090
entropy T*S EENTRO = 0.05026381
eigenvalues EBANDS = -2134.35939149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46744789 eV
energy without entropy = -383.51771169 energy(sigma->0) = -383.48420249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3027483E-02 (-0.1575480E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1478679 magnetization
Broyden mixing:
rms(total) = 0.29203E-02 rms(broyden)= 0.29144E-02
rms(prec ) = 0.33210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
7.0478 3.4805 2.2732 2.2732 1.2427 1.2427 1.0827 1.0827 0.9911 0.9911
0.7141 0.7141 0.8380 0.8380 0.6866 0.6866 0.5398 0.5398 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20759.69330184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26244866
PAW double counting = 18932.58391781 -18788.12075538
entropy T*S EENTRO = 0.05031857
eigenvalues EBANDS = -2133.86722311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47047537 eV
energy without entropy = -383.52079394 energy(sigma->0) = -383.48724823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1917735E-02 (-0.9535157E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1476769 magnetization
Broyden mixing:
rms(total) = 0.16013E-02 rms(broyden)= 0.15911E-02
rms(prec ) = 0.18421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
7.4493 3.9541 2.4212 2.4212 1.3065 1.3065 1.0703 1.0703 0.9974 0.9974
1.0755 1.0755 0.7145 0.7145 0.5397 0.5397 0.7023 0.6822 0.6822 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.05064610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26092709
PAW double counting = 18932.93951740 -18788.47621865
entropy T*S EENTRO = 0.05025801
eigenvalues EBANDS = -2133.51035078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47239310 eV
energy without entropy = -383.52265111 energy(sigma->0) = -383.48914577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1188577E-02 (-0.5571013E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1476576 magnetization
Broyden mixing:
rms(total) = 0.13443E-02 rms(broyden)= 0.13389E-02
rms(prec ) = 0.14841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
7.7250 4.0917 2.5110 2.5110 1.2690 1.2690 1.3375 1.3375 0.9988 0.9988
0.7118 0.7118 0.9994 0.9994 0.5396 0.5396 0.7784 0.7784 0.6997 0.6997
0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.16811130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25847848
PAW double counting = 18932.62327696 -18788.15987762
entropy T*S EENTRO = 0.05028643
eigenvalues EBANDS = -2133.39175457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47358168 eV
energy without entropy = -383.52386812 energy(sigma->0) = -383.49034383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4198704E-03 (-0.1075139E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1476743 magnetization
Broyden mixing:
rms(total) = 0.13166E-02 rms(broyden)= 0.13161E-02
rms(prec ) = 0.14583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
7.9096 4.6137 2.6694 2.6694 1.5876 1.5021 1.5021 0.7132 0.7132 0.9978
0.9978 1.0988 1.0988 1.0376 1.0376 0.5396 0.5396 0.8567 0.6830 0.6830
0.7090 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.23676638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25775123
PAW double counting = 18932.27149508 -18787.80789915
entropy T*S EENTRO = 0.05027424
eigenvalues EBANDS = -2133.32297652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47400155 eV
energy without entropy = -383.52427580 energy(sigma->0) = -383.49075963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4918086E-03 (-0.3186313E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1477175 magnetization
Broyden mixing:
rms(total) = 0.82695E-03 rms(broyden)= 0.82159E-03
rms(prec ) = 0.91732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
8.2206 4.9686 2.6486 2.6486 1.6119 1.6119 1.4089 1.1352 1.1352 1.0728
1.0728 1.0806 1.0806 0.7127 0.7127 0.5396 0.5396 0.7452 0.7452 0.7045
0.7045 0.6679 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.27138796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25717915
PAW double counting = 18931.98717213 -18787.52361289
entropy T*S EENTRO = 0.05035631
eigenvalues EBANDS = -2133.28832003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47449336 eV
energy without entropy = -383.52484967 energy(sigma->0) = -383.49127880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8930487E-04 (-0.4243557E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1477179 magnetization
Broyden mixing:
rms(total) = 0.79440E-03 rms(broyden)= 0.79359E-03
rms(prec ) = 0.87376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
8.3050 5.1556 2.7055 2.7055 1.6577 1.6577 1.5948 1.5948 1.0318 1.0318
0.7133 0.7133 1.0782 1.0782 0.9331 0.9331 0.9884 0.5396 0.5396 0.6845
0.6845 0.7094 0.7094 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.29663171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25694199
PAW double counting = 18932.01825209 -18787.55476237
entropy T*S EENTRO = 0.05032836
eigenvalues EBANDS = -2133.26283096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47458267 eV
energy without entropy = -383.52491102 energy(sigma->0) = -383.49135878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8264085E-04 (-0.3512400E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1476958 magnetization
Broyden mixing:
rms(total) = 0.22444E-03 rms(broyden)= 0.22081E-03
rms(prec ) = 0.25676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
8.3630 5.3999 2.7231 2.7231 1.6112 1.6112 1.5843 1.5843 1.2276 1.2276
0.9971 0.9971 0.7133 0.7133 1.0857 0.9113 0.9113 0.9248 0.5396 0.5396
0.8073 0.6847 0.6847 0.6952 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.31317398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25696959
PAW double counting = 18931.92097346 -18787.45754023
entropy T*S EENTRO = 0.05029473
eigenvalues EBANDS = -2133.24630880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47466531 eV
energy without entropy = -383.52496004 energy(sigma->0) = -383.49143022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5395821E-04 (-0.1977720E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1476856 magnetization
Broyden mixing:
rms(total) = 0.25049E-03 rms(broyden)= 0.24952E-03
rms(prec ) = 0.28761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
8.5253 5.8679 3.0593 2.5499 2.5499 1.5997 1.5997 1.4287 1.4287 1.0485
1.0485 0.7134 0.7134 1.1529 0.9741 0.9741 0.9903 0.9903 0.5396 0.5396
0.6863 0.6863 0.8053 0.8053 0.7264 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.32291279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25697226
PAW double counting = 18931.90638201 -18787.44298741
entropy T*S EENTRO = 0.05028958
eigenvalues EBANDS = -2133.23658286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47471927 eV
energy without entropy = -383.52500885 energy(sigma->0) = -383.49148246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4557728E-04 (-0.1611630E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1476981 magnetization
Broyden mixing:
rms(total) = 0.24636E-03 rms(broyden)= 0.24557E-03
rms(prec ) = 0.26832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
8.6720 5.9798 3.4915 2.5084 2.5084 1.6646 1.6646 1.4148 1.4148 1.0151
1.0151 1.1498 1.1498 1.1673 0.7134 0.7134 0.9323 0.9323 0.5396 0.5396
0.9714 0.9045 0.6864 0.6864 0.7433 0.7131 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.33158599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25695662
PAW double counting = 18931.93121126 -18787.46779690
entropy T*S EENTRO = 0.05029132
eigenvalues EBANDS = -2133.22796109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47476484 eV
energy without entropy = -383.52505617 energy(sigma->0) = -383.49152862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1742483E-04 (-0.7520249E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1476994 magnetization
Broyden mixing:
rms(total) = 0.14831E-03 rms(broyden)= 0.14819E-03
rms(prec ) = 0.16296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
8.7417 6.1460 3.8365 2.5055 2.4349 1.9500 1.9500 1.3232 1.3232 1.0866
1.0866 0.7134 0.7134 1.0322 1.0322 1.1425 1.0479 1.0479 0.8859 0.8859
0.5396 0.5396 0.8661 0.6865 0.6865 0.7218 0.7218 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.33882408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25699591
PAW double counting = 18931.92909151 -18787.46565922
entropy T*S EENTRO = 0.05029815
eigenvalues EBANDS = -2133.22080447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47478227 eV
energy without entropy = -383.52508042 energy(sigma->0) = -383.49154832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1041242E-04 (-0.5852999E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1476908 magnetization
Broyden mixing:
rms(total) = 0.18598E-03 rms(broyden)= 0.18509E-03
rms(prec ) = 0.20209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
8.7318 6.3439 3.8038 2.4645 2.4645 1.9445 1.9445 1.4876 1.4876 1.2363
1.2363 1.1977 1.0002 1.0002 0.7134 0.7134 1.0536 1.0536 0.9425 0.9425
0.3170 0.5396 0.5396 0.6869 0.6869 0.7876 0.7876 0.7785 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.34236432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25707444
PAW double counting = 18931.91591047 -18787.45248952
entropy T*S EENTRO = 0.05030352
eigenvalues EBANDS = -2133.21734720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47479268 eV
energy without entropy = -383.52509620 energy(sigma->0) = -383.49156052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4774101E-05 (-0.3262875E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1476908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14403.07241434
-Hartree energ DENC = -20760.34166416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25707246
PAW double counting = 18931.92878318 -18787.46537414
entropy T*S EENTRO = 0.05030477
eigenvalues EBANDS = -2133.21803949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47479745 eV
energy without entropy = -383.52510222 energy(sigma->0) = -383.49156571
--------------------------------------------------------------------------------------------------------
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 -57.5806 2 -57.4198 3 -57.9646 4 -57.6533 5 -57.5623
6 -58.0312 7 -93.0622 8 -93.5182 9 -93.0468 10 -92.7821
11 -92.7669 12 -93.1810 13 -93.5841 14 -93.1356 15 -92.8185
16 -92.7873 17 -79.3653 18 -79.7083 19 -80.4299 20 -80.2426
21 -79.5278 22 -79.8198 23 -80.5083 24 -80.3005 25 -71.9722
26 -72.2185 27 -72.2349 28 -71.9347 29 -72.1507 30 -72.3262
31 -41.6986 32 -41.6034 33 -43.4070 34 -41.2164 35 -41.1719
36 -41.2769 37 -41.7615 38 -41.7988 39 -41.7312 40 -44.7493
41 -44.6840 42 -39.7457 43 -39.7290 44 -39.7051 45 -39.7540
46 -39.7177 47 -39.7991 48 -42.9174 49 -42.9299 50 -42.8909
51 -42.9554 52 -41.7774 53 -41.6922 54 -43.5585 55 -41.4017
56 -41.3476 57 -41.4814 58 -41.8277 59 -41.8538 60 -41.8019
61 -44.8300 62 -44.7497 63 -39.9142 64 -39.8468 65 -39.8383
66 -39.8256 67 -39.7319 68 -39.7914 69 -42.9063 70 -42.9135
71 -43.0348 72 -43.0473
E-fermi : -5.1799 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0710 2.00000
2 -25.0038 2.00000
3 -24.5226 2.00000
4 -24.4472 2.00000
5 -24.1707 2.00000
6 -24.0587 2.00000
7 -23.6618 2.00000
8 -23.5272 2.00000
9 -20.5147 2.00000
10 -20.5121 2.00000
11 -20.3297 2.00000
12 -20.3206 2.00000
13 -19.5442 2.00000
14 -19.5332 2.00000
15 -17.3084 2.00000
16 -17.2257 2.00000
17 -16.8232 2.00000
18 -16.6974 2.00000
19 -16.4172 2.00000
20 -16.2727 2.00000
21 -13.7226 2.00000
22 -13.5907 2.00000
23 -13.3786 2.00000
24 -13.2260 2.00000
25 -12.8040 2.00000
26 -12.7575 2.00000
27 -12.5704 2.00000
28 -12.5098 2.00000
29 -12.2685 2.00000
30 -12.1300 2.00000
31 -11.7108 2.00000
32 -11.6176 2.00000
33 -11.4417 2.00000
34 -11.3453 2.00000
35 -11.3064 2.00000
36 -11.2945 2.00000
37 -10.5651 2.00000
38 -10.5155 2.00000
39 -10.2551 2.00000
40 -10.1732 2.00000
41 -10.0213 2.00000
42 -9.9218 2.00000
43 -9.8620 2.00000
44 -9.7826 2.00000
45 -9.6589 2.00000
46 -9.6418 2.00000
47 -9.5512 2.00000
48 -9.5104 2.00000
49 -9.4456 2.00000
50 -9.3867 2.00000
51 -9.2939 2.00000
52 -9.1995 2.00000
53 -9.1578 2.00000
54 -9.0970 2.00000
55 -9.0770 2.00000
56 -8.9351 2.00000
57 -8.8154 2.00000
58 -8.7106 2.00000
59 -8.6379 2.00000
60 -8.6369 2.00000
61 -8.4783 2.00000
62 -8.4419 2.00000
63 -8.2225 2.00000
64 -8.1809 2.00000
65 -8.1106 2.00000
66 -8.0680 2.00000
67 -7.9220 2.00000
68 -7.9203 2.00000
69 -7.8638 2.00000
70 -7.7877 2.00000
71 -7.5301 2.00000
72 -7.4648 2.00000
73 -7.4388 2.00000
74 -7.3489 2.00000
75 -7.1985 2.00000
76 -7.1105 2.00000
77 -7.0646 2.00000
78 -7.0331 2.00000
79 -6.8828 2.00000
80 -6.8484 2.00000
81 -6.7795 2.00000
82 -6.7261 2.00000
83 -6.7123 2.00000
84 -6.5608 2.00000
85 -6.1016 2.00000
86 -6.0516 2.00000
87 -5.9454 2.00000
88 -5.8875 2.00001
89 -5.3905 2.05963
90 -5.3895 2.05886
91 -5.3397 1.97962
92 -5.3149 1.90189
93 -0.8333 -0.00000
94 -0.7628 -0.00000
95 -0.3729 -0.00000
96 -0.3120 -0.00000
97 -0.1967 -0.00000
98 -0.1075 -0.00000
99 -0.0475 -0.00000
100 -0.0151 -0.00000
101 0.1504 0.00000
102 0.2515 0.00000
103 0.2863 0.00000
104 0.3418 0.00000
105 0.3858 0.00000
106 0.4079 0.00000
107 0.5237 0.00000
108 0.5358 0.00000
109 0.5605 0.00000
110 0.6138 0.00000
111 0.6516 0.00000
112 0.6691 0.00000
113 0.6772 0.00000
114 0.7044 0.00000
115 0.7523 0.00000
116 0.7794 0.00000
117 0.8065 0.00000
118 0.8209 0.00000
119 0.8396 0.00000
120 0.8565 0.00000
121 0.9110 0.00000
122 0.9225 0.00000
123 0.9369 0.00000
124 1.0521 0.00000
125 1.0659 0.00000
126 1.0826 0.00000
127 1.0959 0.00000
128 1.1176 0.00000
129 1.1624 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4992.08937 3985.82072 5425.14955 644.56523 -455.98493 1347.75852
Hartree 6969.79328 6119.11093 7671.44872 545.72709 -384.36189 1298.74269
E(xc) -723.85412 -724.15198 -723.94621 0.26826 -0.29975 -0.07010
Local -13953.17595-12094.03003-15064.19314 -1182.68277 818.77899 -2648.53548
n-local -65.30036 -62.86835 -64.65015 -0.04526 -0.19546 -1.29602
augment 10.94354 10.19632 10.07556 -0.35619 1.45737 -0.05227
Kinetic 2746.30216 2742.18466 2722.22878 -7.06888 20.65908 3.88609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4393217 -10.9749781 -11.1241408 0.4074851 0.0533926 0.4334303
in kB -1.8584050 -1.9537623 -1.9803163 0.0725404 0.0095049 0.0771591
external PRESSURE = -1.9308279 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 -.689E-04 -.590E-04 0.112E-03
0.567E+02 0.183E+03 0.276E+02 -.564E+02 -.180E+03 -.273E+02 -.313E+00 -.303E+01 -.274E+00 -.189E-04 -.121E-03 0.365E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.250E+00 -.294E-04 0.225E-05 0.158E-04
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.266E+01 -.210E+00 0.258E+01 0.208E-03 -.931E-04 0.516E-05
0.719E+02 -.608E+02 -.955E+02 -.690E+02 0.602E+02 0.943E+02 -.284E+01 0.605E+00 0.119E+01 0.701E-03 -.600E-04 0.441E-03
0.531E+02 -.150E+03 -.631E+02 -.509E+02 0.149E+03 0.619E+02 -.220E+01 0.166E+01 0.124E+01 0.145E-03 0.917E-04 0.136E-03
0.832E+02 0.548E+02 -.124E+01 -.854E+02 -.566E+02 -.334E+00 0.219E+01 0.181E+01 0.157E+01 -.424E-04 -.920E-04 0.129E-03
0.116E+03 0.230E+02 -.216E+02 -.116E+03 -.259E+02 0.232E+02 0.159E+00 0.286E+01 -.165E+01 -.204E-04 -.733E-04 0.646E-04
-.235E+02 -.159E+03 0.262E+02 0.252E+02 0.162E+03 -.275E+02 -.162E+01 -.244E+01 0.123E+01 -.822E-03 -.450E-03 0.334E-03
-.474E+02 0.967E+02 0.765E+02 0.490E+02 -.975E+02 -.774E+02 -.159E+01 0.823E+00 0.857E+00 -.105E-02 -.198E-02 -.295E-04
0.166E+02 0.163E+03 -.764E+02 -.168E+02 -.165E+03 0.777E+02 0.203E+00 0.216E+01 -.133E+01 -.564E-03 0.843E-04 0.593E-03
-.362E+02 -.505E+02 -.465E+02 0.344E+02 0.533E+02 0.472E+02 0.175E+01 -.280E+01 -.625E+00 0.565E-03 -.459E-03 -.409E-05
-.412E+02 -.893E+02 -.561E+02 0.392E+02 0.889E+02 0.587E+02 0.201E+01 0.404E+00 -.264E+01 0.118E-03 -.439E-04 0.422E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.197E+01 0.224E+01 0.149E+01 -.650E-03 -.103E-02 -.353E-03
0.530E+02 0.101E+03 0.884E+02 -.549E+02 -.101E+03 -.900E+02 0.184E+01 0.347E+00 0.159E+01 0.165E-02 -.100E-02 0.140E-03
0.747E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.138E+01 0.185E+00 -.203E+01 -.387E-04 -.446E-03 -.216E-02
-.865E+02 -.642E+02 0.261E+03 0.122E+03 0.613E+02 -.272E+03 -.359E+02 0.292E+01 0.105E+02 -.197E-03 -.169E-03 -.121E-03
0.750E+02 -.561E+02 -.103E+03 -.820E+02 0.532E+02 0.121E+03 0.693E+01 0.285E+01 -.176E+02 -.361E-03 -.305E-03 0.412E-03
0.640E+02 -.111E+03 0.243E+03 -.302E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 -.911E-04 -.108E-03 -.701E-04
0.233E+03 -.228E+03 -.521E+02 -.217E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.848E+01 -.943E-04 -.117E-03 0.143E-03
-.323E+02 0.212E+02 0.293E+03 0.167E+02 -.498E+02 -.311E+03 0.156E+02 0.286E+02 0.184E+02 0.838E-03 -.433E-03 -.112E-03
-.207E+03 0.461E+02 -.834E+02 0.213E+03 -.445E+02 0.981E+02 -.533E+01 -.167E+01 -.147E+02 0.205E-03 -.113E-02 -.466E-03
-.860E+02 -.119E+03 0.250E+03 0.755E+02 0.859E+02 -.256E+03 0.105E+02 0.328E+02 0.559E+01 0.318E-03 -.151E-04 -.907E-04
-.309E+03 -.172E+03 -.279E+02 0.335E+03 0.158E+03 0.443E+01 -.263E+02 0.139E+02 0.234E+02 -.104E-04 -.348E-04 0.677E-04
-.563E+01 0.499E+02 -.682E+01 0.546E+01 -.515E+02 0.729E+01 0.163E+00 0.157E+01 -.489E+00 -.147E-02 -.897E-03 0.700E-03
0.970E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.112E+01 0.152E+02 -.314E+01 -.320E-03 -.269E-03 0.344E-03
0.133E+02 -.122E+03 0.711E+02 -.275E+02 0.122E+03 -.762E+02 0.141E+02 -.618E+00 0.514E+01 0.102E-02 -.724E-03 0.492E-03
-.395E+02 0.129E+03 -.665E-01 0.384E+02 -.130E+03 0.527E+00 0.112E+01 0.647E+00 -.437E+00 0.600E-03 -.126E-02 -.134E-02
-.678E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.604E+01 0.274E-03 -.168E-03 -.140E-02
-.728E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.116E+01 0.592E+01 -.232E-03 0.868E-04 0.161E-05
0.439E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.131E-04 -.514E-05 0.413E-04
0.899E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.244E-04 -.202E-04 0.367E-04
0.451E+02 -.467E+02 0.773E+02 -.512E+02 0.501E+02 -.812E+02 0.612E+01 -.339E+01 0.393E+01 -.729E-05 -.221E-04 -.266E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.452E-05 -.222E-04 0.208E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 -.132E-04 -.441E-04 0.472E-05
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.762E-05 -.286E-04 -.288E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.322E-04 0.340E-05 -.280E-04
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.263E-04 -.608E-05 0.496E-04
0.285E+01 0.677E+02 0.277E+02 0.398E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.136E-04 -.266E-04 -.165E-04
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.988E+02 0.457E+01 -.401E+01 0.565E+01 -.326E-04 0.566E-05 -.543E-04
0.113E+03 0.323E+00 -.449E+02 -.120E+03 -.219E+01 0.482E+02 0.736E+01 0.187E+01 -.335E+01 -.790E-04 -.266E-04 0.594E-04
-.121E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.866E+00 0.286E+01 -.212E-03 -.368E-04 -.918E-04
0.829E+01 -.627E+02 -.272E+02 -.835E+01 0.652E+02 0.290E+02 0.564E-01 -.245E+01 -.189E+01 -.183E-03 -.248E-04 0.108E-03
-.124E+02 0.410E+02 -.862E+01 0.139E+02 -.431E+02 0.102E+02 -.149E+01 0.211E+01 -.160E+01 0.912E-04 -.374E-03 0.129E-03
-.637E+01 0.230E+02 0.568E+02 0.649E+01 -.238E+02 -.597E+02 -.136E+00 0.731E+00 0.299E+01 -.701E-04 -.297E-03 -.226E-03
0.262E+02 0.600E+02 -.162E+01 -.281E+02 -.620E+02 0.371E+00 0.194E+01 0.205E+01 0.125E+01 -.259E-04 0.471E-05 0.838E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.146E+01 -.123E+01 -.116E-03 -.484E-04 0.805E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.250E+02 0.675E+01 -.225E+01 0.113E+01 0.290E-03 -.140E-03 0.103E-03
-.184E+02 -.432E+02 -.787E+02 0.218E+02 0.474E+02 0.834E+02 -.338E+01 -.421E+01 -.473E+01 -.225E-03 -.243E-03 -.180E-03
-.413E+02 -.378E+02 0.690E+02 0.462E+02 0.399E+02 -.738E+02 -.494E+01 -.208E+01 0.480E+01 0.825E-03 0.270E-03 -.712E-03
0.168E+01 -.543E+02 -.594E+02 -.609E+00 0.575E+02 0.658E+02 -.113E+01 -.318E+01 -.636E+01 0.207E-03 0.433E-03 0.100E-02
-.207E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.571E+00 -.907E-01 -.523E+01 0.363E-04 -.204E-05 0.175E-04
-.941E+02 0.160E+02 -.777E+01 0.990E+02 -.178E+02 0.693E+01 -.490E+01 0.182E+01 0.846E+00 0.213E-04 -.402E-04 -.135E-04
-.370E+02 -.626E+02 0.750E+02 0.401E+02 0.695E+02 -.779E+02 -.302E+01 -.684E+01 0.291E+01 0.880E-04 -.563E-04 -.214E-04
0.137E+02 -.468E+01 -.821E+02 -.137E+02 0.371E+01 0.875E+02 0.654E-01 0.988E+00 -.531E+01 0.784E-04 -.166E-04 0.122E-03
0.388E+02 0.251E+02 0.391E+01 -.420E+02 -.288E+02 -.625E+01 0.318E+01 0.374E+01 0.237E+01 0.288E-03 -.124E-03 0.197E-03
0.396E+02 -.662E+02 -.105E+02 -.417E+02 0.709E+02 0.969E+01 0.215E+01 -.477E+01 0.826E+00 0.129E-03 0.109E-03 0.123E-03
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.261E-04 0.487E-04 0.112E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.229E+00 -.557E+00 -.532E+01 0.283E-04 0.245E-04 0.826E-04
0.618E+02 -.152E+02 -.420E+00 -.665E+02 0.128E+02 -.682E+00 0.474E+01 0.232E+01 0.110E+01 0.209E-04 0.290E-04 0.338E-04
-.355E+02 -.891E+02 0.868E+02 0.375E+02 0.954E+02 -.919E+02 -.202E+01 -.628E+01 0.505E+01 0.441E-04 0.268E-04 -.533E-04
-.375E+02 -.903E+02 -.712E+02 0.378E+02 0.964E+02 0.769E+02 -.344E+00 -.605E+01 -.570E+01 0.401E-05 0.508E-04 0.721E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.722E+00 0.155E+00 0.298E+01 -.836E-04 -.238E-03 0.836E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 -.883E-04 -.111E-03 -.194E-03
0.369E+02 0.444E+02 0.108E-01 -.396E+02 -.457E+02 0.972E+00 0.263E+01 0.134E+01 -.982E+00 0.382E-03 -.571E-04 -.989E-04
0.650E+01 0.174E+01 0.527E+02 -.704E+01 0.537E-01 -.552E+02 0.540E+00 -.179E+01 0.249E+01 0.263E-03 -.330E-03 0.192E-03
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.428E+01 0.286E+02 0.232E+01 -.201E+01 -.195E+00 0.514E-04 -.107E-03 -.151E-03
0.181E+02 0.575E+02 -.251E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.286E+01 -.388E+00 0.506E-04 -.630E-04 -.292E-03
-.287E+02 -.578E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 0.128E-03 0.505E-03 -.763E-05
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 0.466E-03 -.359E-03 -.740E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.624E-03 -.158E-03 0.612E-03
-.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.539E+01 -.431E+01 -.247E-03 0.694E-03 -.508E-03
-----------------------------------------------------------------------------------------------
0.386E+02 -.583E+02 -.316E+02 -.853E-13 -.156E-12 -.213E-13 -.386E+02 0.583E+02 0.316E+02 0.200E-02 -.121E-01 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31023 10.55526 4.77401 -0.003745 -0.000783 -0.009551
7.86815 7.95094 4.04270 0.002194 -0.008340 0.003065
3.96253 9.13066 3.29390 0.001723 0.001566 -0.002771
19.50164 12.76377 7.41510 0.023382 0.006915 0.008396
16.61555 11.61018 7.45094 0.013183 0.026596 -0.005092
17.99806 15.50445 7.41284 0.000432 -0.008316 -0.000830
7.92693 9.81434 4.14672 -0.002233 -0.002799 0.000298
4.90932 10.72454 3.55942 0.003412 -0.000555 0.005250
10.66969 10.80052 5.28870 0.006819 0.001016 0.002930
13.33794 9.50634 5.29205 -0.002438 0.007707 -0.031304
11.10127 8.45627 7.15584 0.001556 0.002577 0.001535
18.32018 11.48691 6.70191 -0.004385 0.016783 -0.002584
19.42619 14.49580 6.74182 0.004856 -0.003284 -0.009679
19.22210 8.43217 6.64426 0.001985 0.003667 -0.005070
17.27440 6.40524 5.58661 -0.003198 -0.002606 -0.010552
17.12070 7.32193 8.51308 -0.003582 -0.005470 -0.022020
8.30347 10.47258 2.67770 -0.005941 -0.005895 -0.013719
9.12550 10.22196 5.21067 -0.006154 0.005044 -0.000680
5.64351 11.24186 2.14506 -0.012177 0.009936 -0.013108
3.84902 11.94593 3.96568 -0.016959 -0.001766 0.010039
18.23500 11.65254 5.05617 -0.013846 -0.000752 0.034271
18.90754 9.99089 7.06184 0.024307 -0.011929 0.005192
19.30062 14.27810 5.08467 0.006528 -0.000263 0.007913
20.85344 15.32400 6.97726 0.004215 -0.005280 -0.020617
11.71010 9.54041 5.91379 -0.004073 0.004623 -0.014280
10.22701 9.21271 8.43629 0.012594 -0.003337 0.006000
13.97976 11.10883 5.37049 -0.036662 -0.008932 -0.024996
17.86082 7.38955 6.91431 -0.004036 0.007273 0.021795
18.17688 7.69717 9.81609 0.020828 0.020999 0.022236
18.32459 5.15060 5.02610 -0.014131 -0.001624 0.016441
5.96132 9.98306 5.65084 0.000615 0.001984 0.002339
6.54582 11.57207 5.13606 0.001343 -0.001443 -0.002732
7.53918 10.87970 2.21785 0.004579 -0.007242 0.003047
7.71313 7.49042 5.02988 -0.004008 -0.002649 0.001598
8.81976 7.57008 3.64127 -0.004896 -0.001774 0.001530
7.06499 7.61002 3.37175 -0.001623 -0.002144 -0.000365
3.16728 9.25533 2.54291 -0.000589 0.000795 0.000097
3.49606 8.77647 4.22664 -0.002327 0.001534 0.001894
4.63403 8.33400 2.93959 -0.003350 -0.003441 0.000425
5.08795 11.70422 1.49732 0.005765 -0.005181 0.010480
2.99681 11.69838 4.35565 0.013878 -0.003166 -0.004152
11.16310 11.19967 3.94118 -0.004632 0.001476 0.001495
10.63724 11.97722 6.20525 -0.003582 -0.003771 0.000030
14.06700 8.46597 6.08605 -0.001990 0.014721 -0.012780
13.40733 9.15521 3.84188 -0.020332 -0.027853 0.000721
10.15823 7.47379 6.55024 -0.008267 -0.010680 0.000453
12.28695 7.77188 7.74285 -0.002147 -0.000186 0.001050
9.27895 9.54233 8.27097 -0.012933 0.001547 -0.002145
10.70722 9.82150 9.09567 -0.008665 -0.002532 -0.003952
14.68881 11.39689 4.69848 -0.006293 -0.011006 -0.016145
14.14951 11.54928 6.27194 -0.052525 0.018843 -0.027482
19.37373 12.79207 8.51102 0.015384 0.005564 -0.003947
20.52326 12.38905 7.22859 0.029254 0.015749 0.004103
18.61063 12.49576 4.72513 -0.007473 -0.001679 0.003595
16.61311 11.41504 8.53237 0.035429 0.015407 0.042149
15.97092 10.85946 6.97210 0.006455 -0.020287 0.035581
16.17253 12.60459 7.27582 0.019535 -0.040017 0.020134
17.97548 16.51275 6.97208 0.000370 0.009532 -0.003706
18.05982 15.61471 8.50707 0.003828 0.002307 -0.003298
17.03559 15.02164 7.18575 -0.000244 0.001971 -0.001336
19.53783 15.02706 4.51541 0.002973 0.003337 -0.006537
20.86457 16.02331 7.64721 0.000846 0.024899 0.021204
19.56731 8.33211 5.19266 0.003501 -0.000072 0.002834
20.39766 8.02510 7.46595 0.004691 -0.005015 0.005297
16.02125 5.76508 6.07903 0.000558 0.002243 0.000872
17.02885 7.26159 4.39272 0.000082 0.004754 -0.003152
16.00384 8.30894 8.60717 0.003426 -0.009242 0.002242
16.60606 5.93240 8.68724 0.004597 -0.000651 -0.000929
18.37445 8.66958 10.03957 -0.006668 -0.013266 -0.005534
18.98821 7.11633 10.01363 -0.003606 -0.000237 -0.001112
19.06263 5.37160 4.36217 0.009053 0.001423 -0.012373
18.60987 4.39394 5.64417 -0.004467 0.002677 -0.009999
-----------------------------------------------------------------------------------
total drift: -0.001775 -0.011797 -0.004016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4747974536 eV
energy without entropy= -383.5251022226 energy(sigma->0) = -383.49156571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.238 1.901
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.234 0.014 3.213
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 743.403
User time (sec): 664.035
System time (sec): 79.368
Elapsed time (sec): 742.746
Maximum memory used (kb): 1304540.
Average memory used (kb): N/A
Minor page faults: 398348
Major page faults: 0
Voluntary context switches: 11941