iterations/neb0_image06_iter16_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:22:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358490790 0.535700370 0.423003800
0.371126950 0.426688750 0.569422380
0.462344330 0.521556000 0.412116410
0.583451230 0.347017800 0.308886110
0.520058690 0.387802270 0.463079900
0.506587740 0.247310050 0.267330210
0.339452000 0.502629680 0.534037520
0.413386330 0.578579330 0.418560190
0.234220500 0.486245700 0.556688180
0.178572890 0.403227480 0.680007090
0.230187520 0.337547990 0.524164730
0.578991860 0.380175290 0.426021770
0.567480310 0.257940330 0.290940920
0.644999520 0.500340820 0.459580780
0.635991700 0.609167700 0.596988330
0.605589040 0.635177200 0.407582520
0.342769260 0.562889890 0.609297560
0.286590310 0.480569620 0.526079280
0.415318870 0.622294550 0.514096590
0.413878920 0.629188110 0.330597860
0.607629100 0.331345170 0.494023740
0.601251640 0.455562430 0.430856820
0.582670810 0.219265540 0.385222240
0.597208030 0.221007740 0.211050140
0.214598010 0.407552730 0.588143470
0.231415140 0.349836450 0.410534500
0.131047040 0.451525870 0.672845410
0.629476480 0.581435310 0.486607430
0.616711030 0.615862640 0.297795410
0.688763240 0.628983830 0.633348080
0.358097160 0.495267340 0.372963530
0.333547190 0.572779580 0.400967750
0.366525090 0.595068100 0.596219460
0.367798400 0.385681420 0.520942080
0.358460730 0.408616300 0.633931120
0.406839460 0.437661480 0.577709280
0.494454360 0.548095200 0.411863800
0.460993320 0.490379960 0.351818810
0.462930130 0.487822730 0.469717170
0.440620290 0.651560430 0.524133270
0.442422430 0.637560910 0.302334490
0.228475670 0.531922830 0.634659240
0.208741170 0.512839490 0.478967620
0.165696910 0.331529650 0.688145220
0.201619400 0.427591030 0.761891370
0.276113530 0.315870760 0.549071530
0.197059400 0.284145290 0.544484310
0.257834360 0.373915380 0.382646290
0.202935690 0.360600280 0.376584830
0.130867240 0.499135000 0.696560940
0.108387470 0.445596180 0.623041320
0.564021630 0.378778770 0.262940090
0.618762610 0.352150580 0.289279700
0.605774760 0.284268380 0.476438530
0.501378990 0.420186660 0.417647530
0.518316770 0.410433540 0.529806230
0.502768720 0.339383050 0.465224750
0.497268410 0.194192420 0.262720540
0.497316980 0.271454850 0.203965680
0.486180360 0.270176640 0.320122820
0.585469010 0.170934520 0.382981590
0.583987130 0.216907310 0.152340340
0.667052580 0.471650160 0.540248120
0.676735560 0.500039090 0.382910360
0.608491160 0.671235460 0.603575240
0.619646460 0.556191500 0.658634630
0.555831800 0.634342220 0.415205030
0.622578350 0.704038970 0.425642700
0.600355230 0.577444330 0.267921820
0.648272700 0.619440170 0.273714110
0.710174460 0.591728710 0.651137880
0.705769640 0.668082990 0.606065810
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)
0.35849079 0.53570037 0.42300380
0.37112695 0.42668875 0.56942238
0.46234433 0.52155600 0.41211641
0.58345123 0.34701780 0.30888611
0.52005869 0.38780227 0.46307990
0.50658774 0.24731005 0.26733021
0.33945200 0.50262968 0.53403752
0.41338633 0.57857933 0.41856019
0.23422050 0.48624570 0.55668818
0.17857289 0.40322748 0.68000709
0.23018752 0.33754799 0.52416473
0.57899186 0.38017529 0.42602177
0.56748031 0.25794033 0.29094092
0.64499952 0.50034082 0.45958078
0.63599170 0.60916770 0.59698833
0.60558904 0.63517720 0.40758252
0.34276926 0.56288989 0.60929756
0.28659031 0.48056962 0.52607928
0.41531887 0.62229455 0.51409659
0.41387892 0.62918811 0.33059786
0.60762910 0.33134517 0.49402374
0.60125164 0.45556243 0.43085682
0.58267081 0.21926554 0.38522224
0.59720803 0.22100774 0.21105014
0.21459801 0.40755273 0.58814347
0.23141514 0.34983645 0.41053450
0.13104704 0.45152587 0.67284541
0.62947648 0.58143531 0.48660743
0.61671103 0.61586264 0.29779541
0.68876324 0.62898383 0.63334808
0.35809716 0.49526734 0.37296353
0.33354719 0.57277958 0.40096775
0.36652509 0.59506810 0.59621946
0.36779840 0.38568142 0.52094208
0.35846073 0.40861630 0.63393112
0.40683946 0.43766148 0.57770928
0.49445436 0.54809520 0.41186380
0.46099332 0.49037996 0.35181881
0.46293013 0.48782273 0.46971717
0.44062029 0.65156043 0.52413327
0.44242243 0.63756091 0.30233449
0.22847567 0.53192283 0.63465924
0.20874117 0.51283949 0.47896762
0.16569691 0.33152965 0.68814522
0.20161940 0.42759103 0.76189137
0.27611353 0.31587076 0.54907153
0.19705940 0.28414529 0.54448431
0.25783436 0.37391538 0.38264629
0.20293569 0.36060028 0.37658483
0.13086724 0.49913500 0.69656094
0.10838747 0.44559618 0.62304132
0.56402163 0.37877877 0.26294009
0.61876261 0.35215058 0.28927970
0.60577476 0.28426838 0.47643853
0.50137899 0.42018666 0.41764753
0.51831677 0.41043354 0.52980623
0.50276872 0.33938305 0.46522475
0.49726841 0.19419242 0.26272054
0.49731698 0.27145485 0.20396568
0.48618036 0.27017664 0.32012282
0.58546901 0.17093452 0.38298159
0.58398713 0.21690731 0.15234034
0.66705258 0.47165016 0.54024812
0.67673556 0.50003909 0.38291036
0.60849116 0.67123546 0.60357524
0.61964646 0.55619150 0.65863463
0.55583180 0.63434222 0.41520503
0.62257835 0.70403897 0.42564270
0.60035523 0.57744433 0.26792182
0.64827270 0.61944017 0.27371411
0.71017446 0.59172871 0.65113788
0.70576964 0.66808299 0.60606581
position of ions in cartesian coordinates (Angst):
10.75472370 10.71400740 6.34505700
11.13380850 8.53377500 8.54133570
13.87032990 10.43112000 6.18174615
17.50353690 6.94035600 4.63329165
15.60176070 7.75604540 6.94619850
15.19763220 4.94620100 4.00995315
10.18356000 10.05259360 8.01056280
12.40158990 11.57158660 6.27840285
7.02661500 9.72491400 8.35032270
5.35718670 8.06454960 10.20010635
6.90562560 6.75095980 7.86247095
17.36975580 7.60350580 6.39032655
17.02440930 5.15880660 4.36411380
19.34998560 10.00681640 6.89371170
19.07975100 12.18335400 8.95482495
18.16767120 12.70354400 6.11373780
10.28307780 11.25779780 9.13946340
8.59770930 9.61139240 7.89118920
12.45956610 12.44589100 7.71144885
12.41636760 12.58376220 4.95896790
18.22887300 6.62690340 7.41035610
18.03754920 9.11124860 6.46285230
17.48012430 4.38531080 5.77833360
17.91624090 4.42015480 3.16575210
6.43794030 8.15105460 8.82215205
6.94245420 6.99672900 6.15801750
3.93141120 9.03051740 10.09268115
18.88429440 11.62870620 7.29911145
18.50133090 12.31725280 4.46693115
20.66289720 12.57967660 9.50022120
10.74291480 9.90534680 5.59445295
10.00641570 11.45559160 6.01451625
10.99575270 11.90136200 8.94329190
11.03395200 7.71362840 7.81413120
10.75382190 8.17232600 9.50896680
12.20518380 8.75322960 8.66563920
14.83363080 10.96190400 6.17795700
13.82979960 9.80759920 5.27728215
13.88790390 9.75645460 7.04575755
13.21860870 13.03120860 7.86199905
13.27267290 12.75121820 4.53501735
6.85427010 10.63845660 9.51988860
6.26223510 10.25678980 7.18451430
4.97090730 6.63059300 10.32217830
6.04858200 8.55182060 11.42837055
8.28340590 6.31741520 8.23607295
5.91178200 5.68290580 8.16726465
7.73503080 7.47830760 5.73969435
6.08807070 7.21200560 5.64877245
3.92601720 9.98270000 10.44841410
3.25162410 8.91192360 9.34561980
16.92064890 7.57557540 3.94410135
18.56287830 7.04301160 4.33919550
18.17324280 5.68536760 7.14657795
15.04136970 8.40373320 6.26471295
15.54950310 8.20867080 7.94709345
15.08306160 6.78766100 6.97837125
14.91805230 3.88384840 3.94080810
14.91950940 5.42909700 3.05948520
14.58541080 5.40353280 4.80184230
17.56407030 3.41869040 5.74472385
17.51961390 4.33814620 2.28510510
20.01157740 9.43300320 8.10372180
20.30206680 10.00078180 5.74365540
18.25473480 13.42470920 9.05362860
18.58939380 11.12383000 9.87951945
16.67495400 12.68684440 6.22807545
18.67735050 14.08077940 6.38464050
18.01065690 11.54888660 4.01882730
19.44818100 12.38880340 4.10571165
21.30523380 11.83457420 9.76706820
21.17308920 13.36165980 9.09098715
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2397
Maximum index for augmentation-charges 4248 (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 : 306
total energy-change (2. order) : 0.1621102E+04 (-0.4228485E+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 = 15286.00254255
-Hartree energ DENC = -20802.40574575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00152036
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02101254
eigenvalues EBANDS = -932.36684084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.10244104 eV
energy without entropy = 1621.08142851 energy(sigma->0) = 1621.09543687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319696E+04 (-0.1241284E+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 = 15286.00254255
-Hartree energ DENC = -20802.40574575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00152036
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00401686
eigenvalues EBANDS = -2252.03762555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.40662695 eV
energy without entropy = 301.41064381 energy(sigma->0) = 301.40796590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6593073E+03 (-0.6548733E+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 = 15286.00254255
-Hartree energ DENC = -20802.40574575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00152036
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01313752
eigenvalues EBANDS = -2911.36203696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.90063009 eV
energy without entropy = -357.91376761 energy(sigma->0) = -357.90500927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7536294E+02 (-0.7508826E+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 = 15286.00254255
-Hartree energ DENC = -20802.40574575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00152036
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032049
eigenvalues EBANDS = -2986.74216421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26357437 eV
energy without entropy = -433.29389486 energy(sigma->0) = -433.27368120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1691577E+01 (-0.1689153E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2956110 magnetization
Broyden mixing:
rms(total) = 0.42697E+01 rms(broyden)= 0.42672E+01
rms(prec ) = 0.44298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -20802.40574575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00152036
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052444
eigenvalues EBANDS = -2988.43394560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95515180 eV
energy without entropy = -434.98567625 energy(sigma->0) = -434.96532662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603781E+02 (-0.1506280E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3969385 magnetization
Broyden mixing:
rms(total) = 0.20867E+01 rms(broyden)= 0.20859E+01
rms(prec ) = 0.21245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21229.04312237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33833184
PAW double counting = 10135.95082329 -9990.47217941
entropy T*S EENTRO = 0.04295660
eigenvalues EBANDS = -2535.97840015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91734207 eV
energy without entropy = -388.96029866 energy(sigma->0) = -388.93166093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3490559E+01 (-0.1259663E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1034045 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10430E+01
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21368.98557165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52860762
PAW double counting = 15055.08424443 -14910.32443086
entropy T*S EENTRO = 0.04439894
eigenvalues EBANDS = -2400.01827949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42678287 eV
energy without entropy = -385.47118181 energy(sigma->0) = -385.44158252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427176E+01 (-0.2664633E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1997002 magnetization
Broyden mixing:
rms(total) = 0.43267E+00 rms(broyden)= 0.43259E+00
rms(prec ) = 0.45128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.2466 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21439.60464619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50814070
PAW double counting = 17299.71210954 -17155.16666478
entropy T*S EENTRO = 0.02777195
eigenvalues EBANDS = -2331.72056662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99960726 eV
energy without entropy = -384.02737921 energy(sigma->0) = -384.00886458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5412144E+00 (-0.9985264E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1713053 magnetization
Broyden mixing:
rms(total) = 0.11135E+00 rms(broyden)= 0.11119E+00
rms(prec ) = 0.13080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.3026 1.1201 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21518.91309182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60520836
PAW double counting = 18950.42012365 -18806.17305609
entropy T*S EENTRO = 0.01876832
eigenvalues EBANDS = -2255.66059339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45839282 eV
energy without entropy = -383.47716114 energy(sigma->0) = -383.46464893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7672284E-01 (-0.1614370E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1602759 magnetization
Broyden mixing:
rms(total) = 0.78216E-01 rms(broyden)= 0.78089E-01
rms(prec ) = 0.93879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.2422 1.3721 1.0268 1.0268 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21538.35310923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20379760
PAW double counting = 19060.56919576 -18916.29488645
entropy T*S EENTRO = 0.04068868
eigenvalues EBANDS = -2236.79160449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38166998 eV
energy without entropy = -383.42235867 energy(sigma->0) = -383.39523288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2213363E-01 (-0.3456180E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1569033 magnetization
Broyden mixing:
rms(total) = 0.56840E-01 rms(broyden)= 0.56765E-01
rms(prec ) = 0.72584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.0997 2.0997 1.1689 1.1689 0.9567 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21550.93786607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43911227
PAW double counting = 19043.36526560 -18899.03685932
entropy T*S EENTRO = 0.04165930
eigenvalues EBANDS = -2224.47509628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35953635 eV
energy without entropy = -383.40119565 energy(sigma->0) = -383.37342278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1374499E-01 (-0.1768813E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1574078 magnetization
Broyden mixing:
rms(total) = 0.42721E-01 rms(broyden)= 0.42617E-01
rms(prec ) = 0.53661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.2654 2.2654 1.1756 1.1756 0.9913 0.8031 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21570.94240929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80971731
PAW double counting = 19027.85979740 -18883.46034815
entropy T*S EENTRO = 0.03596974
eigenvalues EBANDS = -2204.89276652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34579136 eV
energy without entropy = -383.38176110 energy(sigma->0) = -383.35778127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6495637E-02 (-0.1071801E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1549922 magnetization
Broyden mixing:
rms(total) = 0.37161E-01 rms(broyden)= 0.37144E-01
rms(prec ) = 0.46264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.5615 2.5615 1.1397 1.1397 0.9767 0.9313 0.9313 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21581.10906517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00322491
PAW double counting = 19029.88113092 -18885.46609469
entropy T*S EENTRO = 0.03881781
eigenvalues EBANDS = -2194.93155766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33929572 eV
energy without entropy = -383.37811353 energy(sigma->0) = -383.35223499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1656023E-02 (-0.1768851E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1521775 magnetization
Broyden mixing:
rms(total) = 0.20425E-01 rms(broyden)= 0.20417E-01
rms(prec ) = 0.28020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.7141 2.7141 1.0946 1.0946 1.1340 1.1340 0.9941 0.7813 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21593.74255089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17919350
PAW double counting = 19004.15467508 -18859.71370156
entropy T*S EENTRO = 0.04059280
eigenvalues EBANDS = -2182.50009679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33763970 eV
energy without entropy = -383.37823250 energy(sigma->0) = -383.35117063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5399764E-02 (-0.5519483E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1515397 magnetization
Broyden mixing:
rms(total) = 0.20259E-01 rms(broyden)= 0.20174E-01
rms(prec ) = 0.25244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
3.1324 2.5363 0.9494 0.9494 1.1079 1.1079 0.9510 0.9314 0.9314 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21599.58808629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24493883
PAW double counting = 18992.36799781 -18847.91830627
entropy T*S EENTRO = 0.03901835
eigenvalues EBANDS = -2176.73285003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34303946 eV
energy without entropy = -383.38205781 energy(sigma->0) = -383.35604558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4675885E-02 (-0.1698148E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1514095 magnetization
Broyden mixing:
rms(total) = 0.16348E-01 rms(broyden)= 0.16279E-01
rms(prec ) = 0.21524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
3.2562 2.4128 1.2071 1.2071 1.3948 1.1669 1.1669 0.8189 0.8189 0.7660
0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21603.74748688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29036728
PAW double counting = 18989.20286925 -18844.74823488
entropy T*S EENTRO = 0.04074479
eigenvalues EBANDS = -2172.63022306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34771535 eV
energy without entropy = -383.38846014 energy(sigma->0) = -383.36129694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1276864E-01 (-0.3216094E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1509485 magnetization
Broyden mixing:
rms(total) = 0.12179E-01 rms(broyden)= 0.12098E-01
rms(prec ) = 0.15133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
3.9312 2.4684 1.6149 1.6149 1.0404 1.0404 1.0676 1.0676 0.7976 0.7976
0.5574 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21610.18484840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33965199
PAW double counting = 18990.87225085 -18846.41833094
entropy T*S EENTRO = 0.03929151
eigenvalues EBANDS = -2166.25274714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36048398 eV
energy without entropy = -383.39977550 energy(sigma->0) = -383.37358115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6708493E-02 (-0.3310006E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1508524 magnetization
Broyden mixing:
rms(total) = 0.10057E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.12009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
4.5644 2.5018 1.9489 1.0645 1.0645 1.2334 1.0874 1.0874 0.9733 0.7139
0.7139 0.5096 0.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21614.87670375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36986403
PAW double counting = 18981.56894260 -18837.11108311
entropy T*S EENTRO = 0.03912304
eigenvalues EBANDS = -2161.60158343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36719247 eV
energy without entropy = -383.40631552 energy(sigma->0) = -383.38023349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4170431E-02 (-0.2058561E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1507023 magnetization
Broyden mixing:
rms(total) = 0.86070E-02 rms(broyden)= 0.85935E-02
rms(prec ) = 0.10121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
4.8491 2.4834 2.1187 1.2156 1.2156 1.2373 1.0682 1.0682 0.8923 0.8923
0.7739 0.7739 0.5091 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21617.12109621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37943797
PAW double counting = 18975.86110880 -18831.40153073
entropy T*S EENTRO = 0.03921637
eigenvalues EBANDS = -2159.37274725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37136291 eV
energy without entropy = -383.41057928 energy(sigma->0) = -383.38443503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6538580E-02 (-0.6496091E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1503658 magnetization
Broyden mixing:
rms(total) = 0.43592E-02 rms(broyden)= 0.43440E-02
rms(prec ) = 0.53354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
5.7600 2.7694 2.4580 1.4796 1.4796 1.0814 1.0814 1.0640 1.0640 1.0353
0.8537 0.7246 0.7246 0.5090 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21618.78384599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38135839
PAW double counting = 18977.82642825 -18833.36789605
entropy T*S EENTRO = 0.03941904
eigenvalues EBANDS = -2157.71761327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37790148 eV
energy without entropy = -383.41732053 energy(sigma->0) = -383.39104117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6538362E-02 (-0.3892574E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1504834 magnetization
Broyden mixing:
rms(total) = 0.45518E-02 rms(broyden)= 0.45295E-02
rms(prec ) = 0.52793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
6.4635 3.0230 2.4755 1.5326 1.5326 1.1194 1.1194 1.1062 1.0723 1.0723
0.7858 0.7858 0.7781 0.7781 0.5074 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21620.34457688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37796086
PAW double counting = 18979.96140973 -18835.50314771
entropy T*S EENTRO = 0.03972685
eigenvalues EBANDS = -2156.16006084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38443985 eV
energy without entropy = -383.42416670 energy(sigma->0) = -383.39768213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2748172E-02 (-0.1854773E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1505977 magnetization
Broyden mixing:
rms(total) = 0.20347E-02 rms(broyden)= 0.20153E-02
rms(prec ) = 0.24137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
6.8545 3.1478 2.4298 1.5158 1.5158 1.1237 1.1237 1.1910 1.0896 1.0896
0.7931 0.7931 0.9090 0.9090 0.7977 0.5070 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21620.83009786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37474400
PAW double counting = 18981.12843915 -18836.66964214
entropy T*S EENTRO = 0.03938948
eigenvalues EBANDS = -2155.67426881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38718802 eV
energy without entropy = -383.42657750 energy(sigma->0) = -383.40031785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1629059E-02 (-0.5070985E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1505958 magnetization
Broyden mixing:
rms(total) = 0.13916E-02 rms(broyden)= 0.13905E-02
rms(prec ) = 0.17331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
7.3090 3.3928 2.2859 1.9397 1.5039 1.5039 1.1316 1.1316 1.1874 1.1874
0.9761 0.9761 0.7847 0.7847 0.7822 0.7822 0.5070 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.01067052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37214228
PAW double counting = 18982.06206323 -18837.60275953
entropy T*S EENTRO = 0.03950332
eigenvalues EBANDS = -2155.49334401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38881708 eV
energy without entropy = -383.42832040 energy(sigma->0) = -383.40198485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1853915E-02 (-0.8619275E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1504886 magnetization
Broyden mixing:
rms(total) = 0.84399E-03 rms(broyden)= 0.84175E-03
rms(prec ) = 0.10592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
7.8087 3.9906 2.3657 2.3657 1.4136 1.4136 1.0994 1.0994 1.2019 1.2019
1.0449 1.0449 0.7901 0.7901 0.8819 0.8819 0.7911 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.13757054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36845236
PAW double counting = 18982.75877265 -18838.29912717
entropy T*S EENTRO = 0.03945138
eigenvalues EBANDS = -2155.36489783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39067099 eV
energy without entropy = -383.43012237 energy(sigma->0) = -383.40382145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1036892E-02 (-0.5377890E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1504578 magnetization
Broyden mixing:
rms(total) = 0.58838E-03 rms(broyden)= 0.58672E-03
rms(prec ) = 0.69866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
8.1155 4.3153 2.4655 2.4655 1.4551 1.4551 1.3860 1.3860 1.1233 1.1233
1.0677 1.0677 0.7831 0.7831 1.0385 0.8041 0.8041 0.7785 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.19089133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36605315
PAW double counting = 18983.21427254 -18838.75463854
entropy T*S EENTRO = 0.03946779
eigenvalues EBANDS = -2155.31021965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39170788 eV
energy without entropy = -383.43117568 energy(sigma->0) = -383.40486382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3802107E-03 (-0.1406043E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1504922 magnetization
Broyden mixing:
rms(total) = 0.37875E-03 rms(broyden)= 0.37823E-03
rms(prec ) = 0.45304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
8.3405 4.6694 2.5928 2.5928 1.7048 1.7048 1.2974 1.2974 1.1114 1.1114
1.1024 1.1024 1.1502 0.7873 0.7873 0.8935 0.8935 0.8025 0.8025 0.5069
0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.19874067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36516269
PAW double counting = 18982.80274744 -18838.34314227
entropy T*S EENTRO = 0.03947501
eigenvalues EBANDS = -2155.30183844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39208810 eV
energy without entropy = -383.43156311 energy(sigma->0) = -383.40524643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2292520E-03 (-0.1091417E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1504948 magnetization
Broyden mixing:
rms(total) = 0.35364E-03 rms(broyden)= 0.35344E-03
rms(prec ) = 0.39954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
8.5426 5.1696 2.6829 2.6829 1.7391 1.7391 1.3576 1.3576 1.1231 1.1231
1.1300 1.1300 1.1546 0.7831 0.7831 1.0103 1.0103 0.8017 0.8017 0.7918
0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20349397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36505400
PAW double counting = 18982.45822475 -18837.99865503
entropy T*S EENTRO = 0.03946527
eigenvalues EBANDS = -2155.29716051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39231735 eV
energy without entropy = -383.43178261 energy(sigma->0) = -383.40547244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9953854E-04 (-0.3563007E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1504763 magnetization
Broyden mixing:
rms(total) = 0.30307E-03 rms(broyden)= 0.30271E-03
rms(prec ) = 0.35217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
8.7347 5.5047 3.0572 2.4831 1.7373 1.7373 1.2892 1.2892 1.1470 1.1470
1.4265 1.1468 1.1468 1.1472 1.1472 0.7854 0.7854 0.8391 0.8391 0.8307
0.8307 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20428577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36504368
PAW double counting = 18982.35644255 -18837.89690066
entropy T*S EENTRO = 0.03945835
eigenvalues EBANDS = -2155.29642318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39241689 eV
energy without entropy = -383.43187523 energy(sigma->0) = -383.40556967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5983684E-04 (-0.2643567E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1504727 magnetization
Broyden mixing:
rms(total) = 0.16866E-03 rms(broyden)= 0.16643E-03
rms(prec ) = 0.19470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
8.7682 5.6306 3.1920 2.4696 1.9089 1.9089 1.3170 1.3170 1.1421 1.1421
1.3205 1.3205 1.3938 1.0734 1.0734 0.7847 0.7847 0.9580 0.9580 0.8298
0.8298 0.7749 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20414616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36507975
PAW double counting = 18982.27408086 -18837.81454064
entropy T*S EENTRO = 0.03948384
eigenvalues EBANDS = -2155.29668252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39247672 eV
energy without entropy = -383.43196056 energy(sigma->0) = -383.40563800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3372971E-04 (-0.1206862E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1504675 magnetization
Broyden mixing:
rms(total) = 0.10140E-03 rms(broyden)= 0.10136E-03
rms(prec ) = 0.11982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
8.8740 6.0483 3.6624 2.6188 2.4996 1.8146 1.8146 1.3111 1.3111 1.1469
1.1469 1.2816 1.2174 1.2174 1.1177 1.1177 0.7853 0.7853 0.8955 0.8955
0.8421 0.8421 0.7776 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20316506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36510588
PAW double counting = 18982.24042183 -18837.78089465
entropy T*S EENTRO = 0.03947642
eigenvalues EBANDS = -2155.29770301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39251045 eV
energy without entropy = -383.43198687 energy(sigma->0) = -383.40566926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2455137E-04 (-0.1037748E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1504634 magnetization
Broyden mixing:
rms(total) = 0.64790E-04 rms(broyden)= 0.64656E-04
rms(prec ) = 0.72114E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
8.9377 6.2862 4.2352 2.7058 2.5352 1.8397 1.8397 1.3174 1.3174 1.3328
1.3328 1.1363 1.1363 1.2713 1.0828 1.0828 0.7851 0.7851 1.0149 1.0149
0.8288 0.8288 0.8719 0.7817 0.5069 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20105401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36507449
PAW double counting = 18982.26101619 -18837.80150637
entropy T*S EENTRO = 0.03947041
eigenvalues EBANDS = -2155.29978387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39253500 eV
energy without entropy = -383.43200541 energy(sigma->0) = -383.40569181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5494445E-05 (-0.3250234E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1504634 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.00254255
-Hartree energ DENC = -21621.20007360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36506261
PAW double counting = 18982.24131485 -18837.78178640
entropy T*S EENTRO = 0.03947169
eigenvalues EBANDS = -2155.30077780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39254050 eV
energy without entropy = -383.43201219 energy(sigma->0) = -383.40569773
--------------------------------------------------------------------------------------------------------
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 -57.6113 2 -57.5308 3 -57.8730 4 -57.7111 5 -57.5397
6 -58.0397 7 -93.1770 8 -93.4399 9 -93.2954 10 -93.0102
11 -92.9620 12 -93.2229 13 -93.6061 14 -93.3053 15 -93.0334
16 -93.1990 17 -79.4783 18 -79.9208 19 -80.4021 20 -80.1425
21 -79.5521 22 -79.9469 23 -80.5185 24 -80.2976 25 -72.1758
26 -72.3553 27 -72.5004 28 -72.1650 29 -72.6640 30 -72.3951
31 -41.7204 32 -41.6474 33 -43.5334 34 -41.3439 35 -41.2884
36 -41.3730 37 -41.7354 38 -41.8073 39 -41.7220 40 -44.7483
41 -44.5650 42 -40.0537 43 -39.9549 44 -40.0144 45 -40.0084
46 -39.9177 47 -39.9957 48 -43.0651 49 -43.0806 50 -43.1955
51 -43.2089 52 -41.8451 53 -41.7461 54 -43.6376 55 -41.4881
56 -41.4176 57 -41.4626 58 -41.8224 59 -41.8767 60 -41.8107
61 -44.8262 62 -44.7298 63 -40.0726 64 -40.0258 65 -40.1026
66 -40.0748 67 -40.1686 68 -40.1726 69 -43.3821 70 -43.3571
71 -43.1022 72 -43.1139
E-fermi : -5.3488 XC(G=0): -1.0333 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0783 2.00000
2 -24.9141 2.00000
3 -24.5150 2.00000
4 -24.4085 2.00000
5 -24.2756 2.00000
6 -24.2116 2.00000
7 -23.7493 2.00000
8 -23.6868 2.00000
9 -20.8530 2.00000
10 -20.6849 2.00000
11 -20.5508 2.00000
12 -20.4990 2.00000
13 -19.8098 2.00000
14 -19.7359 2.00000
15 -17.3696 2.00000
16 -17.2744 2.00000
17 -16.8963 2.00000
18 -16.7340 2.00000
19 -16.4421 2.00000
20 -16.3287 2.00000
21 -13.7549 2.00000
22 -13.7348 2.00000
23 -13.4730 2.00000
24 -13.3256 2.00000
25 -13.0329 2.00000
26 -12.9744 2.00000
27 -12.5498 2.00000
28 -12.4196 2.00000
29 -12.4040 2.00000
30 -12.3366 2.00000
31 -11.8331 2.00000
32 -11.7625 2.00000
33 -11.7587 2.00000
34 -11.6099 2.00000
35 -11.5179 2.00000
36 -11.4728 2.00000
37 -10.7366 2.00000
38 -10.6446 2.00000
39 -10.3393 2.00000
40 -10.3112 2.00000
41 -10.0857 2.00000
42 -10.0137 2.00000
43 -9.8958 2.00000
44 -9.8378 2.00000
45 -9.8161 2.00000
46 -9.8044 2.00000
47 -9.7351 2.00000
48 -9.6635 2.00000
49 -9.5317 2.00000
50 -9.5028 2.00000
51 -9.4019 2.00000
52 -9.3581 2.00000
53 -9.2392 2.00000
54 -9.1837 2.00000
55 -9.1364 2.00000
56 -9.1133 2.00000
57 -8.8565 2.00000
58 -8.8131 2.00000
59 -8.7665 2.00000
60 -8.6813 2.00000
61 -8.6460 2.00000
62 -8.4783 2.00000
63 -8.3361 2.00000
64 -8.2608 2.00000
65 -8.2387 2.00000
66 -8.1516 2.00000
67 -8.0474 2.00000
68 -8.0019 2.00000
69 -7.8628 2.00000
70 -7.7930 2.00000
71 -7.7482 2.00000
72 -7.5672 2.00000
73 -7.4917 2.00000
74 -7.4093 2.00000
75 -7.3342 2.00000
76 -7.2579 2.00000
77 -7.2126 2.00000
78 -7.1571 2.00000
79 -7.0703 2.00000
80 -7.0256 2.00000
81 -6.8807 2.00000
82 -6.8408 2.00000
83 -6.7361 2.00000
84 -6.6141 2.00000
85 -6.2810 2.00000
86 -6.2635 2.00000
87 -6.0428 2.00001
88 -6.0190 2.00002
89 -5.8387 2.00290
90 -5.5752 2.06792
91 -5.5341 2.03135
92 -5.4828 1.89780
93 -0.9503 -0.00000
94 -0.7074 -0.00000
95 -0.5728 -0.00000
96 -0.4709 -0.00000
97 -0.2976 -0.00000
98 -0.2781 -0.00000
99 -0.1151 -0.00000
100 -0.0306 -0.00000
101 0.0394 0.00000
102 0.1830 0.00000
103 0.2123 0.00000
104 0.2390 0.00000
105 0.2897 0.00000
106 0.3475 0.00000
107 0.4088 0.00000
108 0.4254 0.00000
109 0.4818 0.00000
110 0.5042 0.00000
111 0.5318 0.00000
112 0.5740 0.00000
113 0.6190 0.00000
114 0.6663 0.00000
115 0.7073 0.00000
116 0.7192 0.00000
117 0.7455 0.00000
118 0.7740 0.00000
119 0.8209 0.00000
120 0.8470 0.00000
121 0.8607 0.00000
122 0.8860 0.00000
123 0.9124 0.00000
124 0.9303 0.00000
125 0.9909 0.00000
126 1.0217 0.00000
127 1.0587 0.00000
128 1.0718 0.00000
129 1.0928 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.271 -3.083 0.021 -0.195 -0.113 0.003 -0.030 -0.017
-3.083 1.333 -0.015 0.157 0.083 -0.001 0.017 0.010
0.021 -0.015 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.129 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.129
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ 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 3085.46497 5675.70727 6524.81799 1116.14562 1085.18856 -960.56405
Hartree 5150.42255 7703.26026 8767.50887 892.91427 921.00184 -916.31193
E(xc) -724.25885 -723.74380 -724.32163 0.64594 0.40400 0.01529
Local -10216.30778-15341.65965-17297.11122 -1966.51443 -1992.71554 1889.41224
n-local -63.40694 -63.71491 -66.29291 0.47818 0.50642 1.06662
augment 10.04356 9.32184 11.88939 -2.15641 -0.59380 -0.50273
Kinetic 2735.13545 2718.48628 2759.48057 -42.58513 -13.80894 -12.78273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1442927 -9.5799753 -11.2661845 -1.0719597 -0.0174520 0.3327297
in kB -1.8058840 -1.7054244 -2.0056028 -0.1908299 -0.0031068 0.0592324
external PRESSURE = -1.8389704 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
-----------------------------------------------------------------------------------------------
0.952E+02 -.170E+02 0.116E+03 -.938E+02 0.167E+02 -.112E+03 -.138E+01 0.250E+00 -.341E+01 -.995E-04 -.487E-04 0.178E-04
-.207E+02 0.128E+03 -.809E+02 0.190E+02 -.125E+03 0.802E+02 0.174E+01 -.247E+01 0.783E+00 -.164E-03 -.455E-04 0.896E-04
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0.690E+02 0.556E+02 -.694E+02 -.661E+02 -.558E+02 0.685E+02 -.297E+01 0.578E-01 0.846E+00 -.139E-03 -.646E-04 0.451E-04
0.115E+03 0.939E+02 0.755E+02 -.112E+03 -.936E+02 -.747E+02 -.294E+01 -.206E+00 -.840E+00 -.825E-04 0.339E-04 0.388E-04
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0.177E+03 -.127E+03 -.128E+02 -.180E+03 0.129E+03 0.134E+02 0.237E+01 -.204E+01 -.618E+00 -.161E-03 -.557E-03 0.147E-03
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0.970E+01 0.550E+02 0.787E+02 -.122E+02 -.530E+02 -.796E+02 0.247E+01 -.197E+01 0.934E+00 -.110E-03 0.451E-04 0.374E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.250E+02 0.153E+01 -.286E+02 -.181E-03 -.180E-03 0.959E-04
0.150E+03 -.281E+01 0.468E+02 -.149E+03 -.723E+01 -.577E+02 -.996E+00 0.100E+02 0.110E+02 -.462E-03 -.371E-03 0.151E-03
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0.902E+02 -.238E+03 0.244E+03 -.126E+03 0.250E+03 -.252E+03 0.354E+02 -.119E+02 0.756E+01 -.135E-03 -.131E-03 0.216E-04
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0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.654E+02 0.553E+02 -.262E+00 0.156E+01 -.633E+00 -.110E-03 0.155E-04 -.158E-03
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.239E+01 0.154E+02 -.258E+01 -.465E-04 0.179E-03 0.339E-03
0.211E+03 -.303E+02 -.702E+02 -.211E+03 0.207E+02 0.795E+02 -.304E+00 0.962E+01 -.933E+01 0.323E-03 -.288E-04 -.252E-03
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0.216E+02 0.431E+02 0.691E+02 -.217E+02 -.469E+02 -.727E+02 0.110E+00 0.384E+01 0.360E+01 -.216E-04 -.230E-04 -.129E-04
0.667E+02 -.539E+02 0.447E+02 -.703E+02 0.575E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 -.231E-04 -.937E-05 0.409E-05
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0.386E+01 0.725E+02 0.262E+02 -.435E+01 -.765E+02 -.297E+02 0.483E+00 0.404E+01 0.350E+01 -.405E-04 -.166E-04 0.100E-04
0.133E+02 0.442E+02 -.727E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.474E+01 -.443E-04 -.150E-04 0.358E-04
-.513E+02 0.158E+02 -.321E+02 0.565E+02 -.148E+02 0.328E+02 -.522E+01 -.102E+01 -.654E+00 -.622E-05 -.584E-05 0.286E-04
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0.417E+01 0.313E+02 0.669E+02 -.440E+01 -.344E+02 -.714E+02 0.179E+00 0.305E+01 0.442E+01 -.358E-04 -.720E-05 -.249E-04
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-.712E+02 -.922E+02 -.364E+02 0.776E+02 0.973E+02 0.379E+02 -.639E+01 -.508E+01 -.148E+01 -.196E-04 -.734E-05 0.347E-05
-.714E+02 -.484E+02 0.716E+02 0.786E+02 0.500E+02 -.754E+02 -.718E+01 -.157E+01 0.380E+01 -.180E-04 -.255E-04 0.545E-05
0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.404E+02 0.311E+00 -.192E+01 -.241E+01 -.140E-04 -.105E-03 -.231E-04
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.435E-05 -.955E-04 0.629E-04
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0.280E+01 -.327E+01 -.555E+02 -.136E+01 0.426E+01 0.580E+02 -.144E+01 -.991E+00 -.255E+01 0.174E-04 -.864E-05 -.944E-04
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.628E+00 0.422E-04 0.123E-03 0.122E-04
-.342E+02 -.108E+02 0.612E+02 0.398E+02 0.141E+02 -.641E+02 -.564E+01 -.331E+01 0.299E+01 -.378E-04 0.933E-05 0.653E-04
0.840E+02 0.121E+01 0.623E+02 -.900E+02 0.202E+00 -.659E+02 0.602E+01 -.142E+01 0.364E+01 0.250E-04 0.222E-04 0.724E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.397E+02 0.671E-01 -.673E+01 -.262E+01 0.426E-04 -.972E-04 -.698E-04
0.840E+02 0.414E+01 0.468E+02 -.889E+02 -.502E+01 -.521E+02 0.487E+01 0.884E+00 0.523E+01 0.108E-03 0.120E-04 0.281E-04
0.179E+02 -.342E+02 0.685E+02 -.206E+02 0.373E+02 -.718E+02 0.273E+01 -.305E+01 0.328E+01 -.211E-04 -.424E-05 0.531E-05
-.839E+02 -.453E+01 0.442E+02 0.890E+02 0.504E+01 -.457E+02 -.507E+01 -.514E+00 0.143E+01 -.434E-04 -.340E-05 0.658E-05
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0.345E+02 -.125E+02 0.312E+02 -.372E+02 0.157E+02 -.346E+02 0.284E+01 -.327E+01 0.337E+01 -.396E-04 -.215E-05 -.484E-05
0.105E+02 -.814E+01 -.756E+02 -.107E+02 0.103E+02 0.805E+02 0.259E+00 -.221E+01 -.491E+01 -.394E-04 -.155E-04 0.323E-04
0.434E+02 0.637E+02 -.200E+02 -.459E+02 -.685E+02 0.203E+02 0.258E+01 0.471E+01 -.200E+00 -.331E-04 -.200E-04 0.216E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.336E+00 -.596E-05 0.385E-04 0.149E-04
0.357E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.459E+01 -.165E-04 0.995E-05 0.207E-04
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.241E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 -.132E-04 0.510E-05 0.398E-05
-.224E+02 0.127E+03 -.136E+02 0.233E+02 -.135E+03 0.135E+02 -.805E+00 0.825E+01 0.885E-01 -.162E-04 -.149E-04 0.218E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.315E+02 -.119E+03 0.318E+01 0.824E+00 0.763E+01 -.297E-04 0.475E-05 -.129E-04
-.577E+02 0.212E+02 -.400E+02 0.590E+02 -.225E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.982E-05 -.881E-04 -.148E-04
-.702E+02 0.174E+01 0.335E+02 0.722E+02 -.176E+01 -.358E+02 -.197E+01 0.154E-01 0.236E+01 0.209E-05 -.299E-04 -.431E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.168E+01 -.255E+01 -.270E+00 -.134E-03 0.456E-04 -.199E-04
0.797E+00 0.136E+02 -.523E+02 -.184E+01 -.158E+02 0.542E+02 0.103E+01 0.219E+01 -.195E+01 -.120E-03 -.768E-04 0.271E-04
0.250E+02 -.360E+02 0.151E+01 -.280E+02 0.360E+02 -.127E+01 0.298E+01 0.100E-01 -.239E+00 -.677E-04 0.162E-04 -.240E-04
-.230E+02 -.649E+02 0.721E+00 0.240E+02 0.678E+02 -.191E+00 -.102E+01 -.285E+01 -.544E+00 -.448E-04 0.375E-04 -.454E-04
0.186E+02 0.324E+02 0.663E+02 -.222E+02 -.378E+02 -.696E+02 0.355E+01 0.540E+01 0.324E+01 -.587E-04 -.481E-04 -.582E-04
-.898E+02 -.253E+02 0.534E+02 0.966E+02 0.259E+02 -.561E+02 -.671E+01 -.595E+00 0.263E+01 0.311E-04 0.151E-05 -.505E-04
-.788E+02 0.414E+02 -.379E+02 0.832E+02 -.466E+02 0.398E+02 -.448E+01 0.520E+01 -.198E+01 0.172E-03 -.220E-03 0.574E-04
-.676E+02 -.728E+02 0.137E+02 0.711E+02 0.783E+02 -.164E+02 -.355E+01 -.553E+01 0.277E+01 0.129E-03 0.207E-03 -.131E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.213E+02 0.929E+02 -.142E-12 -.284E-13 0.341E-12 0.428E+02 -.213E+02 -.929E+02 -.472E-02 -.194E-02 -.801E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75472 10.71401 6.34506 -0.017068 0.017041 -0.000794
11.13381 8.53377 8.54134 0.002005 -0.004120 0.000801
13.87033 10.43112 6.18175 -0.067525 0.091564 0.028945
17.50354 6.94036 4.63329 0.019813 -0.011104 -0.006135
15.60176 7.75605 6.94620 -0.012891 -0.064222 -0.058629
15.19763 4.94620 4.00995 -0.000819 0.000251 -0.003262
10.18356 10.05259 8.01056 0.005699 0.008913 0.012681
12.40159 11.57159 6.27840 0.018917 0.034457 -0.026728
7.02661 9.72491 8.35032 0.027142 -0.013082 -0.007225
5.35719 8.06455 10.20011 0.002501 0.004664 0.002895
6.90563 6.75096 7.86247 -0.003963 0.002237 -0.001171
17.36976 7.60351 6.39033 0.001955 -0.045296 0.035830
17.02441 5.15881 4.36411 0.000476 -0.006525 -0.008608
19.34999 10.00682 6.89371 0.025851 0.009500 0.021361
19.07975 12.18335 8.95482 0.017832 0.014697 0.020809
18.16767 12.70354 6.11374 0.005699 -0.007533 0.039369
10.28308 11.25780 9.13946 -0.003791 -0.010917 -0.000888
8.59771 9.61139 7.89119 -0.033487 -0.004920 0.004674
12.45957 12.44589 7.71145 -0.033392 0.042444 0.001714
12.41637 12.58376 4.95897 -0.053187 0.080991 -0.016751
18.22887 6.62690 7.41036 0.114540 -0.038971 0.001077
18.03755 9.11125 6.46285 -0.003683 -0.012900 -0.001964
17.48012 4.38531 5.77833 -0.005474 -0.002805 0.004538
17.91624 4.42015 3.16575 -0.000615 0.007637 -0.009340
6.43794 8.15105 8.82215 -0.000635 0.001869 -0.003026
6.94245 6.99673 6.15802 -0.004320 -0.004598 -0.003683
3.93141 9.03052 10.09268 -0.001563 -0.001608 0.001343
18.88429 11.62871 7.29911 -0.028379 0.006988 -0.065143
18.50133 12.31725 4.46693 -0.037405 0.020129 0.076601
20.66290 12.57968 9.50022 0.101880 0.021485 0.010237
10.74291 9.90535 5.59445 0.008940 0.009426 -0.001978
10.00642 11.45559 6.01452 -0.046790 0.000137 -0.005944
10.99575 11.90136 8.94329 0.003858 0.002284 -0.000518
11.03395 7.71363 7.81413 -0.000776 -0.002523 -0.000159
10.75382 8.17233 9.50897 0.000148 0.000872 -0.001477
12.20518 8.75323 8.66564 0.000221 -0.000490 -0.001421
14.83363 10.96190 6.17796 0.022095 0.089475 -0.010538
13.82980 9.80760 5.27728 -0.053097 0.015477 -0.068001
13.88790 9.75645 7.04576 -0.086139 0.054828 0.050283
13.21861 13.03121 7.86200 -0.001883 0.010090 0.003513
13.27267 12.75122 4.53502 -0.016784 0.011323 0.007494
6.85427 10.63846 9.51989 0.001902 0.004176 0.000670
6.26224 10.25679 7.18451 0.001303 0.001948 -0.005269
4.97091 6.63059 10.32218 0.003024 -0.003077 0.004179
6.04858 8.55182 11.42837 0.002075 0.003281 -0.000689
8.28341 6.31742 8.23607 0.001397 -0.000978 -0.001684
5.91178 5.68291 8.16726 -0.002387 -0.001236 0.001300
7.73503 7.47831 5.73969 -0.001528 -0.000445 0.000504
6.08807 7.21201 5.64877 0.001325 0.000133 0.002159
3.92602 9.98270 10.44841 0.001733 -0.000272 -0.001336
3.25162 8.91192 9.34562 0.004493 -0.000917 0.004135
16.92065 7.57558 3.94410 0.002452 0.005529 0.013568
18.56288 7.04301 4.33920 0.015097 -0.003306 -0.020358
18.17324 5.68537 7.14658 0.023179 -0.029287 0.012797
15.04137 8.40373 6.26471 0.067781 -0.099264 -0.038005
15.54950 8.20867 7.94709 0.021632 -0.040492 0.040905
15.08306 6.78766 6.97837 0.071866 -0.096768 0.056636
14.91805 3.88385 3.94081 0.006152 -0.001035 0.001063
14.91951 5.42910 3.05949 -0.005550 -0.001654 0.000656
14.58541 5.40353 4.80184 0.001987 -0.002290 0.002421
17.56407 3.41869 5.74472 0.005371 0.004094 -0.003889
17.51961 4.33815 2.28511 0.002116 0.000857 0.003790
20.01158 9.43300 8.10372 -0.006358 -0.000373 -0.008847
20.30207 10.00078 5.74366 -0.009083 -0.002244 0.002063
18.25473 13.42471 9.05363 -0.006398 0.002934 -0.012533
18.58939 11.12383 9.87952 -0.006750 -0.014973 -0.002303
16.67495 12.68684 6.22808 -0.001298 0.004807 -0.005523
18.67735 14.08078 6.38464 -0.006594 -0.014036 -0.013987
18.01066 11.54889 4.01883 -0.042186 -0.045603 -0.038792
19.44818 12.38880 4.10571 0.075338 0.006513 -0.029039
21.30523 11.83457 9.76707 -0.049106 0.056957 -0.022197
21.17309 13.36166 9.09099 -0.038895 -0.060145 0.036826
-----------------------------------------------------------------------------------
total drift: -0.008856 -0.020722 0.031656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3925404981 eV
energy without entropy= -383.4320121915 energy(sigma->0) = -383.40569773
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.512 0.017 2.204
4 0.672 1.492 0.013 2.177
5 0.674 1.514 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.965 0.320 1.957
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.337 1.968
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.982 0.239 1.899
16 0.679 0.978 0.238 1.894
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.163
38 0.162 0.002 0.000 0.165
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
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 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 313.178
User time (sec): 308.496
System time (sec): 4.682
Elapsed time (sec): 313.337
Maximum memory used (kb): 2889208.
Average memory used (kb): N/A
Minor page faults: 246362
Major page faults: 0
Voluntary context switches: 3974