iterations/neb0_image06_iter12_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 01:00:44
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 0.359 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 1.85
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 3 1.86 1 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 1.85 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 1.73 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- 70 1.02 69 1.02 16 1.73
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 0.502 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)
0.358519510 0.535665790 0.423028040
0.371132820 0.426671400 0.569426790
0.462152550 0.521901440 0.412059670
0.583431190 0.347048600 0.308902740
0.520235550 0.387568700 0.463167440
0.506582980 0.247328710 0.267327750
0.339443560 0.502619660 0.534026250
0.413350880 0.578664760 0.418552750
0.234232600 0.486217300 0.556679800
0.178584870 0.403218200 0.680019140
0.230192640 0.337528180 0.524162060
0.578942210 0.380169830 0.426077200
0.567477530 0.257976250 0.290923930
0.645006550 0.500352590 0.459581310
0.636083090 0.609223990 0.596982670
0.605579580 0.635215880 0.407792950
0.342788440 0.562861130 0.609287710
0.286581500 0.480530370 0.526086460
0.415357170 0.622210060 0.514075440
0.413907070 0.629119100 0.330614560
0.607581380 0.331395710 0.494009290
0.601222510 0.455574900 0.430825830
0.582649540 0.219282320 0.385208300
0.597197670 0.221040200 0.211058380
0.214609080 0.407531480 0.588149040
0.231424360 0.349805000 0.410529650
0.131051520 0.451506490 0.672852900
0.629451450 0.581431570 0.486589490
0.616708540 0.615868060 0.297820020
0.688745050 0.628996410 0.633356250
0.358095820 0.495238320 0.372965150
0.333585440 0.572749950 0.400977690
0.366531950 0.595052140 0.596219480
0.367804060 0.385660910 0.520945390
0.358469350 0.408593160 0.633934070
0.406851600 0.437640760 0.577714180
0.494434110 0.547984400 0.411918000
0.460976460 0.490460710 0.351962710
0.462847650 0.488121680 0.469534190
0.440620040 0.651533080 0.524119720
0.442433750 0.637546650 0.302347410
0.228485340 0.531902190 0.634653010
0.208752030 0.512823290 0.478967350
0.165707290 0.331513620 0.688146490
0.201628200 0.427574590 0.761891270
0.276116800 0.315854730 0.549067750
0.197069370 0.284132900 0.544485860
0.257839000 0.373896650 0.382648410
0.202942980 0.360584150 0.376588200
0.130876700 0.499116070 0.696561500
0.108393550 0.445575970 0.623039150
0.564010840 0.378798020 0.262907690
0.618754260 0.352172740 0.289293510
0.605757860 0.284319210 0.476423170
0.501606220 0.419766220 0.417835470
0.518306750 0.410436270 0.529609650
0.502751560 0.339449800 0.465170750
0.497261580 0.194212800 0.262724330
0.497309940 0.271465890 0.203967640
0.486177190 0.270185090 0.320128120
0.585468530 0.170946500 0.382983620
0.583979760 0.216926250 0.152334300
0.667052760 0.471672030 0.540268860
0.676724880 0.500066960 0.382911970
0.608471140 0.671241250 0.603564910
0.619630480 0.556213370 0.658589760
0.555804770 0.634365800 0.415172020
0.622572820 0.704078130 0.425601770
0.600339290 0.577432560 0.267864650
0.648278500 0.619454190 0.273670950
0.710144960 0.591773510 0.651118800
0.705743000 0.668069720 0.606083580
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)
0.35851951 0.53566579 0.42302804
0.37113282 0.42667140 0.56942679
0.46215255 0.52190144 0.41205967
0.58343119 0.34704860 0.30890274
0.52023555 0.38756870 0.46316744
0.50658298 0.24732871 0.26732775
0.33944356 0.50261966 0.53402625
0.41335088 0.57866476 0.41855275
0.23423260 0.48621730 0.55667980
0.17858487 0.40321820 0.68001914
0.23019264 0.33752818 0.52416206
0.57894221 0.38016983 0.42607720
0.56747753 0.25797625 0.29092393
0.64500655 0.50035259 0.45958131
0.63608309 0.60922399 0.59698267
0.60557958 0.63521588 0.40779295
0.34278844 0.56286113 0.60928771
0.28658150 0.48053037 0.52608646
0.41535717 0.62221006 0.51407544
0.41390707 0.62911910 0.33061456
0.60758138 0.33139571 0.49400929
0.60122251 0.45557490 0.43082583
0.58264954 0.21928232 0.38520830
0.59719767 0.22104020 0.21105838
0.21460908 0.40753148 0.58814904
0.23142436 0.34980500 0.41052965
0.13105152 0.45150649 0.67285290
0.62945145 0.58143157 0.48658949
0.61670854 0.61586806 0.29782002
0.68874505 0.62899641 0.63335625
0.35809582 0.49523832 0.37296515
0.33358544 0.57274995 0.40097769
0.36653195 0.59505214 0.59621948
0.36780406 0.38566091 0.52094539
0.35846935 0.40859316 0.63393407
0.40685160 0.43764076 0.57771418
0.49443411 0.54798440 0.41191800
0.46097646 0.49046071 0.35196271
0.46284765 0.48812168 0.46953419
0.44062004 0.65153308 0.52411972
0.44243375 0.63754665 0.30234741
0.22848534 0.53190219 0.63465301
0.20875203 0.51282329 0.47896735
0.16570729 0.33151362 0.68814649
0.20162820 0.42757459 0.76189127
0.27611680 0.31585473 0.54906775
0.19706937 0.28413290 0.54448586
0.25783900 0.37389665 0.38264841
0.20294298 0.36058415 0.37658820
0.13087670 0.49911607 0.69656150
0.10839355 0.44557597 0.62303915
0.56401084 0.37879802 0.26290769
0.61875426 0.35217274 0.28929351
0.60575786 0.28431921 0.47642317
0.50160622 0.41976622 0.41783547
0.51830675 0.41043627 0.52960965
0.50275156 0.33944980 0.46517075
0.49726158 0.19421280 0.26272433
0.49730994 0.27146589 0.20396764
0.48617719 0.27018509 0.32012812
0.58546853 0.17094650 0.38298362
0.58397976 0.21692625 0.15233430
0.66705276 0.47167203 0.54026886
0.67672488 0.50006696 0.38291197
0.60847114 0.67124125 0.60356491
0.61963048 0.55621337 0.65858976
0.55580477 0.63436580 0.41517202
0.62257282 0.70407813 0.42560177
0.60033929 0.57743256 0.26786465
0.64827850 0.61945419 0.27367095
0.71014496 0.59177351 0.65111880
0.70574300 0.66806972 0.60608358
position of ions in cartesian coordinates (Angst):
10.75558530 10.71331580 6.34542060
11.13398460 8.53342800 8.54140185
13.86457650 10.43802880 6.18089505
17.50293570 6.94097200 4.63354110
15.60706650 7.75137400 6.94751160
15.19748940 4.94657420 4.00991625
10.18330680 10.05239320 8.01039375
12.40052640 11.57329520 6.27829125
7.02697800 9.72434600 8.35019700
5.35754610 8.06436400 10.20028710
6.90577920 6.75056360 7.86243090
17.36826630 7.60339660 6.39115800
17.02432590 5.15952500 4.36385895
19.35019650 10.00705180 6.89371965
19.08249270 12.18447980 8.95474005
18.16738740 12.70431760 6.11689425
10.28365320 11.25722260 9.13931565
8.59744500 9.61060740 7.89129690
12.46071510 12.44420120 7.71113160
12.41721210 12.58238200 4.95921840
18.22744140 6.62791420 7.41013935
18.03667530 9.11149800 6.46238745
17.47948620 4.38564640 5.77812450
17.91593010 4.42080400 3.16587570
6.43827240 8.15062960 8.82223560
6.94273080 6.99610000 6.15794475
3.93154560 9.03012980 10.09279350
18.88354350 11.62863140 7.29884235
18.50125620 12.31736120 4.46730030
20.66235150 12.57992820 9.50034375
10.74287460 9.90476640 5.59447725
10.00756320 11.45499900 6.01466535
10.99595850 11.90104280 8.94329220
11.03412180 7.71321820 7.81418085
10.75408050 8.17186320 9.50901105
12.20554800 8.75281520 8.66571270
14.83302330 10.95968800 6.17877000
13.82929380 9.80921420 5.27944065
13.88542950 9.76243360 7.04301285
13.21860120 13.03066160 7.86179580
13.27301250 12.75093300 4.53521115
6.85456020 10.63804380 9.51979515
6.26256090 10.25646580 7.18451025
4.97121870 6.63027240 10.32219735
6.04884600 8.55149180 11.42836905
8.28350400 6.31709460 8.23601625
5.91208110 5.68265800 8.16728790
7.73517000 7.47793300 5.73972615
6.08828940 7.21168300 5.64882300
3.92630100 9.98232140 10.44842250
3.25180650 8.91151940 9.34558725
16.92032520 7.57596040 3.94361535
18.56262780 7.04345480 4.33940265
18.17273580 5.68638420 7.14634755
15.04818660 8.39532440 6.26753205
15.54920250 8.20872540 7.94414475
15.08254680 6.78899600 6.97756125
14.91784740 3.88425600 3.94086495
14.91929820 5.42931780 3.05951460
14.58531570 5.40370180 4.80192180
17.56405590 3.41893000 5.74475430
17.51939280 4.33852500 2.28501450
20.01158280 9.43344060 8.10403290
20.30174640 10.00133920 5.74367955
18.25413420 13.42482500 9.05347365
18.58891440 11.12426740 9.87884640
16.67414310 12.68731600 6.22758030
18.67718460 14.08156260 6.38402655
18.01017870 11.54865120 4.01796975
19.44835500 12.38908380 4.10506425
21.30434880 11.83547020 9.76678200
21.17229000 13.36139440 9.09125370
--------------------------------------------------------------------------------------------------------
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 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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) : 0.1621584E+04 (-0.4228831E+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 = 15290.34203933
-Hartree energ DENC = -20805.97055287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04091243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02021237
eigenvalues EBANDS = -932.69857314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.58399029 eV
energy without entropy = 1621.56377792 energy(sigma->0) = 1621.57725284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320015E+04 (-0.1241444E+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 = 15290.34203933
-Hartree energ DENC = -20805.97055287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04091243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00375648
eigenvalues EBANDS = -2252.68948478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.56910981 eV
energy without entropy = 301.57286629 energy(sigma->0) = 301.57036197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6595360E+03 (-0.6551112E+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 = 15290.34203933
-Hartree energ DENC = -20805.97055287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04091243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01318056
eigenvalues EBANDS = -2912.24246256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.96693093 eV
energy without entropy = -357.98011149 energy(sigma->0) = -357.97132445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7536063E+02 (-0.7508598E+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 = 15290.34203933
-Hartree energ DENC = -20805.97055287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04091243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045226
eigenvalues EBANDS = -2987.62036285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32755952 eV
energy without entropy = -433.35801178 energy(sigma->0) = -433.33771027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1690575E+01 (-0.1688149E+01)
number of electron 184.0000014 magnetization
augmentation part 8.2973278 magnetization
Broyden mixing:
rms(total) = 0.42728E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -20805.97055287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04091243
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066909
eigenvalues EBANDS = -2989.31115485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01813470 eV
energy without entropy = -435.04880379 energy(sigma->0) = -435.02835773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4609431E+02 (-0.1506876E+02)
number of electron 184.0000010 magnetization
augmentation part 6.3993902 magnetization
Broyden mixing:
rms(total) = 0.20876E+01 rms(broyden)= 0.20868E+01
rms(prec ) = 0.21254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21232.90135799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38781885
PAW double counting = 10143.12816580 -9997.65545671
entropy T*S EENTRO = 0.04517727
eigenvalues EBANDS = -2536.51191911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92382697 eV
energy without entropy = -388.96900424 energy(sigma->0) = -388.93888606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494143E+01 (-0.1273428E+01)
number of electron 184.0000010 magnetization
augmentation part 6.1050805 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21373.30666213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59399692
PAW double counting = 15071.75733263 -14927.00792876
entropy T*S EENTRO = 0.04710709
eigenvalues EBANDS = -2400.09727484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42968415 eV
energy without entropy = -385.47679124 energy(sigma->0) = -385.44538652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429043E+01 (-0.2698899E+00)
number of electron 184.0000011 magnetization
augmentation part 6.2009377 magnetization
Broyden mixing:
rms(total) = 0.42934E+00 rms(broyden)= 0.42927E+00
rms(prec ) = 0.44767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2597 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21443.80581617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57168760
PAW double counting = 17325.55525720 -17181.02017557
entropy T*S EENTRO = 0.01572341
eigenvalues EBANDS = -2331.90106236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00064098 eV
energy without entropy = -384.01636439 energy(sigma->0) = -384.00588212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5648142E+00 (-0.6087496E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1726816 magnetization
Broyden mixing:
rms(total) = 0.10345E+00 rms(broyden)= 0.10336E+00
rms(prec ) = 0.12275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2680 1.0411 1.0411 1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21523.56271022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71478740
PAW double counting = 18997.83522636 -18853.60004740
entropy T*S EENTRO = 0.03243316
eigenvalues EBANDS = -2255.43926103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43582680 eV
energy without entropy = -383.46825997 energy(sigma->0) = -383.44663786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5640086E-01 (-0.2821683E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1590027 magnetization
Broyden mixing:
rms(total) = 0.10576E+00 rms(broyden)= 0.10553E+00
rms(prec ) = 0.12198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.2739 1.2969 1.0077 1.0077 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21546.71512661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35177781
PAW double counting = 19076.04042385 -18931.75825693
entropy T*S EENTRO = 0.04087611
eigenvalues EBANDS = -2232.92286509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37942594 eV
energy without entropy = -383.42030204 energy(sigma->0) = -383.39305131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1503188E-01 (-0.1924116E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1580552 magnetization
Broyden mixing:
rms(total) = 0.70854E-01 rms(broyden)= 0.70565E-01
rms(prec ) = 0.85016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.2503 1.3994 1.0288 1.0288 0.8091 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21551.25560360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44480844
PAW double counting = 19080.96564081 -18936.66491531
entropy T*S EENTRO = 0.04403702
eigenvalues EBANDS = -2228.48210633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36439406 eV
energy without entropy = -383.40843108 energy(sigma->0) = -383.37907306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1468525E-01 (-0.1975391E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1586133 magnetization
Broyden mixing:
rms(total) = 0.48319E-01 rms(broyden)= 0.48300E-01
rms(prec ) = 0.62867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.3592 2.3592 1.1201 1.1201 0.8045 0.8045 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21561.18769100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62389915
PAW double counting = 19074.97185841 -18930.63106118
entropy T*S EENTRO = 0.04358856
eigenvalues EBANDS = -2218.75404766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34970881 eV
energy without entropy = -383.39329736 energy(sigma->0) = -383.36423833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1306109E-01 (-0.1022559E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1584576 magnetization
Broyden mixing:
rms(total) = 0.60427E-01 rms(broyden)= 0.60188E-01
rms(prec ) = 0.69330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.3604 2.3604 1.1451 1.1451 0.9730 0.7390 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21584.28907534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02656619
PAW double counting = 19049.08570825 -18904.67170291
entropy T*S EENTRO = 0.04336444
eigenvalues EBANDS = -2196.11525326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33664772 eV
energy without entropy = -383.38001216 energy(sigma->0) = -383.35110253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4487420E-02 (-0.4045479E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1566015 magnetization
Broyden mixing:
rms(total) = 0.30871E-01 rms(broyden)= 0.30720E-01
rms(prec ) = 0.39984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.6614 2.6614 1.0804 1.0804 1.0470 1.0470 0.4913 0.4913 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21588.00148988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09730488
PAW double counting = 19052.78857493 -18908.37393560
entropy T*S EENTRO = 0.04297964
eigenvalues EBANDS = -2192.46933920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33216030 eV
energy without entropy = -383.37513994 energy(sigma->0) = -383.34648684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3392209E-02 (-0.6580770E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1551225 magnetization
Broyden mixing:
rms(total) = 0.20817E-01 rms(broyden)= 0.20703E-01
rms(prec ) = 0.27489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.0869 2.5525 1.1588 1.1588 1.1299 1.1299 0.9972 0.4757 0.4757 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21599.39752381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26886440
PAW double counting = 19037.29306459 -18892.85809136
entropy T*S EENTRO = 0.04340158
eigenvalues EBANDS = -2181.26901283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33555250 eV
energy without entropy = -383.37895408 energy(sigma->0) = -383.35001970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8695687E-02 (-0.4095746E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1532397 magnetization
Broyden mixing:
rms(total) = 0.12688E-01 rms(broyden)= 0.12679E-01
rms(prec ) = 0.18055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
3.5221 2.5273 1.4780 1.4780 1.0779 1.0779 0.9997 0.9997 0.4826 0.4826
0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21606.82542318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34390806
PAW double counting = 19024.31384729 -18879.87207674
entropy T*S EENTRO = 0.04294104
eigenvalues EBANDS = -2173.93118958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34424819 eV
energy without entropy = -383.38718923 energy(sigma->0) = -383.35856187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1447472E-01 (-0.4192449E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1528537 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.14446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
4.4106 2.5088 2.1754 1.1121 1.1121 1.1960 1.1960 0.9340 0.9340 0.4773
0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21615.62252709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40969563
PAW double counting = 19008.71117019 -18864.26590410
entropy T*S EENTRO = 0.04315348
eigenvalues EBANDS = -2165.21805595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35872291 eV
energy without entropy = -383.40187639 energy(sigma->0) = -383.37310740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9182428E-02 (-0.2495098E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1524888 magnetization
Broyden mixing:
rms(total) = 0.72883E-02 rms(broyden)= 0.72624E-02
rms(prec ) = 0.87604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
4.6459 2.4381 2.3384 1.2021 1.2021 1.1596 1.1596 1.0059 0.7954 0.7954
0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21621.12799063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44471293
PAW double counting = 19001.48005403 -18857.03412495
entropy T*S EENTRO = 0.04259601
eigenvalues EBANDS = -2159.75689764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36790534 eV
energy without entropy = -383.41050134 energy(sigma->0) = -383.38210401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6091588E-02 (-0.5160165E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1524633 magnetization
Broyden mixing:
rms(total) = 0.61364E-02 rms(broyden)= 0.61332E-02
rms(prec ) = 0.72722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
5.1653 2.4892 2.4892 1.4180 1.4180 0.9251 0.9251 1.0740 1.0740 1.0609
0.8593 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21622.65445471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44544228
PAW double counting = 19004.02105606 -18859.57504744
entropy T*S EENTRO = 0.04246813
eigenvalues EBANDS = -2158.23720617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37399693 eV
energy without entropy = -383.41646506 energy(sigma->0) = -383.38815297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5466724E-02 (-0.3023401E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1524637 magnetization
Broyden mixing:
rms(total) = 0.33883E-02 rms(broyden)= 0.33863E-02
rms(prec ) = 0.42759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
6.3928 2.7885 2.3980 1.4753 1.4753 1.3619 1.1171 1.1171 0.9445 0.9445
0.8629 0.8629 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21624.16097778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44655585
PAW double counting = 19007.34098313 -18862.89395432
entropy T*S EENTRO = 0.04241857
eigenvalues EBANDS = -2156.73823402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37946365 eV
energy without entropy = -383.42188222 energy(sigma->0) = -383.39360317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5194827E-02 (-0.2770835E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1525138 magnetization
Broyden mixing:
rms(total) = 0.22643E-02 rms(broyden)= 0.22583E-02
rms(prec ) = 0.28037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
6.9832 3.1271 2.3960 1.5253 1.4415 1.4415 1.2113 1.2113 0.9442 0.9442
1.0039 1.0039 0.8935 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.31860849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44169508
PAW double counting = 19008.72616127 -18864.27771144
entropy T*S EENTRO = 0.04222621
eigenvalues EBANDS = -2155.58216603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38465848 eV
energy without entropy = -383.42688469 energy(sigma->0) = -383.39873388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3303067E-02 (-0.1758832E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1525206 magnetization
Broyden mixing:
rms(total) = 0.15721E-02 rms(broyden)= 0.15647E-02
rms(prec ) = 0.18928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
7.2404 3.3507 2.1901 2.1901 1.5074 1.5074 1.1704 1.1704 1.0510 1.0510
0.9168 0.9168 0.8559 0.8559 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.64246619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43633805
PAW double counting = 19010.07001282 -18865.62137916
entropy T*S EENTRO = 0.04208663
eigenvalues EBANDS = -2155.25629862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38796154 eV
energy without entropy = -383.43004818 energy(sigma->0) = -383.40199042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1685172E-02 (-0.8561113E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1523801 magnetization
Broyden mixing:
rms(total) = 0.13463E-02 rms(broyden)= 0.13437E-02
rms(prec ) = 0.16066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
7.7207 3.9129 2.3309 2.3309 1.5019 1.5019 1.1299 1.1299 1.1917 1.1917
0.9134 0.9134 0.9038 0.9038 0.9182 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.73414056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43298355
PAW double counting = 19010.73089016 -18866.28214383
entropy T*S EENTRO = 0.04186492
eigenvalues EBANDS = -2155.16284588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38964672 eV
energy without entropy = -383.43151163 energy(sigma->0) = -383.40360169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1004887E-02 (-0.4801620E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1523609 magnetization
Broyden mixing:
rms(total) = 0.63410E-03 rms(broyden)= 0.63166E-03
rms(prec ) = 0.80892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
8.1351 4.3671 2.4684 2.4684 1.6107 1.6107 1.2196 1.2196 1.0466 1.0466
0.9560 0.9560 0.9653 0.9653 0.8922 0.8922 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.78503351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43066621
PAW double counting = 19011.27608121 -18866.82731529
entropy T*S EENTRO = 0.04177417
eigenvalues EBANDS = -2155.11056931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39065160 eV
energy without entropy = -383.43242577 energy(sigma->0) = -383.40457632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4673395E-03 (-0.1760220E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1523634 magnetization
Broyden mixing:
rms(total) = 0.50575E-03 rms(broyden)= 0.50514E-03
rms(prec ) = 0.64050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.4152 4.8327 2.6517 2.6517 1.7579 1.7579 1.3453 1.3453 1.0669 1.0669
0.9139 0.9139 1.0935 0.9670 0.9670 0.9111 0.9111 0.4773 0.4773 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.79274879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42980190
PAW double counting = 19011.21961504 -18866.77076840
entropy T*S EENTRO = 0.04165670
eigenvalues EBANDS = -2155.10242032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39111894 eV
energy without entropy = -383.43277564 energy(sigma->0) = -383.40500451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3017823E-03 (-0.1803733E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1523761 magnetization
Broyden mixing:
rms(total) = 0.50478E-03 rms(broyden)= 0.50230E-03
rms(prec ) = 0.59478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7677
8.7028 5.2713 2.9182 2.4998 2.0537 2.0537 1.2684 1.2684 1.0650 1.0650
1.1072 1.1072 1.0815 0.8938 0.8938 0.9096 0.8518 0.8518 0.4773 0.4773
0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.77557537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42957180
PAW double counting = 19010.68436186 -18866.23546253
entropy T*S EENTRO = 0.04153579
eigenvalues EBANDS = -2155.11959719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39142072 eV
energy without entropy = -383.43295651 energy(sigma->0) = -383.40526599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1240592E-03 (-0.7314656E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1523638 magnetization
Broyden mixing:
rms(total) = 0.31052E-03 rms(broyden)= 0.31017E-03
rms(prec ) = 0.38609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
8.8870 5.6451 3.2934 2.3507 2.1068 2.1068 1.3042 1.3042 1.2764 1.2764
1.1272 1.1272 0.3037 0.4773 0.4773 0.9185 0.9185 1.0547 0.9291 0.9291
0.8516 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.76474412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42964047
PAW double counting = 19010.55653469 -18866.10772477
entropy T*S EENTRO = 0.04141916
eigenvalues EBANDS = -2155.13041514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39154478 eV
energy without entropy = -383.43296394 energy(sigma->0) = -383.40535117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6887614E-04 (-0.7525446E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1523570 magnetization
Broyden mixing:
rms(total) = 0.23334E-03 rms(broyden)= 0.23276E-03
rms(prec ) = 0.29130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
9.1063 6.3415 3.7859 2.4388 2.4388 1.6593 1.6593 1.3422 1.3422 1.3159
1.1058 1.1058 0.3037 0.4773 0.4773 0.9688 0.9688 1.0122 1.0122 0.8788
0.8788 0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.74693058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42971317
PAW double counting = 19010.31421374 -18865.86544586
entropy T*S EENTRO = 0.04130412
eigenvalues EBANDS = -2155.14821317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39161366 eV
energy without entropy = -383.43291778 energy(sigma->0) = -383.40538170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2557884E-04 (-0.6528965E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1523689 magnetization
Broyden mixing:
rms(total) = 0.21160E-03 rms(broyden)= 0.21122E-03
rms(prec ) = 0.25297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
9.2955 6.5442 3.9240 2.6359 2.6359 1.9820 1.3974 1.3974 1.1115 1.1115
1.2293 1.2293 0.3037 0.4773 0.4773 0.9945 0.9945 1.0425 1.0425 0.8835
0.8835 0.8394 0.8394 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.72545193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42971170
PAW double counting = 19010.22157015 -18865.77281358
entropy T*S EENTRO = 0.04118909
eigenvalues EBANDS = -2155.16958959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39163924 eV
energy without entropy = -383.43282832 energy(sigma->0) = -383.40536893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7783361E-05 (-0.3788300E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1523689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.34203933
-Hartree energ DENC = -21625.71844972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42981612
PAW double counting = 19010.34826699 -18865.89954270
entropy T*S EENTRO = 0.04113927
eigenvalues EBANDS = -2155.17662190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39164702 eV
energy without entropy = -383.43278629 energy(sigma->0) = -383.40536011
--------------------------------------------------------------------------------------------------------
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 -57.6102 2 -57.5315 3 -57.8543 4 -57.7014 5 -57.5279
6 -58.0338 7 -93.1810 8 -93.4246 9 -93.3045 10 -93.0230
11 -92.9736 12 -93.2071 13 -93.5978 14 -93.2963 15 -93.0292
16 -93.1770 17 -79.4825 18 -79.9309 19 -80.4030 20 -80.1397
21 -79.5416 22 -79.9303 23 -80.5102 24 -80.2925 25 -72.1909
26 -72.3687 27 -72.5155 28 -72.1522 29 -72.6149 30 -72.4145
31 -41.7197 32 -41.6498 33 -43.5389 34 -41.3441 35 -41.2890
36 -41.3712 37 -41.7232 38 -41.7918 39 -41.7177 40 -44.7520
41 -44.5662 42 -40.0623 43 -39.9641 44 -40.0249 45 -40.0225
46 -39.9287 47 -40.0080 48 -43.0774 49 -43.0923 50 -43.2089
51 -43.2214 52 -41.8342 53 -41.7338 54 -43.6302 55 -41.5170
56 -41.4315 57 -41.4860 58 -41.8168 59 -41.8718 60 -41.8063
61 -44.8169 62 -44.7229 63 -40.0666 64 -40.0163 65 -40.0916
66 -40.0572 67 -40.1477 68 -40.1588 69 -43.3268 70 -43.3062
71 -43.1290 72 -43.1379
E-fermi : -5.3630 XC(G=0): -1.0325 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -24.9205 2.00000
3 -24.5084 2.00000
4 -24.4127 2.00000
5 -24.2631 2.00000
6 -24.2200 2.00000
7 -23.7365 2.00000
8 -23.6947 2.00000
9 -20.8066 2.00000
10 -20.6985 2.00000
11 -20.5687 2.00000
12 -20.5122 2.00000
13 -19.8013 2.00000
14 -19.7498 2.00000
15 -17.3693 2.00000
16 -17.2741 2.00000
17 -16.9034 2.00000
18 -16.7341 2.00000
19 -16.4490 2.00000
20 -16.3345 2.00000
21 -13.7492 2.00000
22 -13.7396 2.00000
23 -13.4640 2.00000
24 -13.3341 2.00000
25 -13.0159 2.00000
26 -12.9871 2.00000
27 -12.5441 2.00000
28 -12.4167 2.00000
29 -12.4110 2.00000
30 -12.3469 2.00000
31 -11.8228 2.00000
32 -11.7723 2.00000
33 -11.7053 2.00000
34 -11.6226 2.00000
35 -11.5403 2.00000
36 -11.4846 2.00000
37 -10.7256 2.00000
38 -10.6538 2.00000
39 -10.3335 2.00000
40 -10.3083 2.00000
41 -10.0804 2.00000
42 -10.0063 2.00000
43 -9.8897 2.00000
44 -9.8365 2.00000
45 -9.8139 2.00000
46 -9.8084 2.00000
47 -9.7332 2.00000
48 -9.6527 2.00000
49 -9.5223 2.00000
50 -9.4974 2.00000
51 -9.4043 2.00000
52 -9.3593 2.00000
53 -9.2449 2.00000
54 -9.1881 2.00000
55 -9.1373 2.00000
56 -9.1164 2.00000
57 -8.8505 2.00000
58 -8.8194 2.00000
59 -8.7583 2.00000
60 -8.6819 2.00000
61 -8.6391 2.00000
62 -8.4869 2.00000
63 -8.3221 2.00000
64 -8.2702 2.00000
65 -8.2333 2.00000
66 -8.1574 2.00000
67 -8.0414 2.00000
68 -7.9959 2.00000
69 -7.8557 2.00000
70 -7.7918 2.00000
71 -7.7426 2.00000
72 -7.5766 2.00000
73 -7.4825 2.00000
74 -7.3994 2.00000
75 -7.3246 2.00000
76 -7.2693 2.00000
77 -7.2165 2.00000
78 -7.1527 2.00000
79 -7.0727 2.00000
80 -7.0340 2.00000
81 -6.8808 2.00000
82 -6.8391 2.00000
83 -6.7405 2.00000
84 -6.6108 2.00000
85 -6.2768 2.00000
86 -6.2678 2.00000
87 -6.0450 2.00002
88 -6.0193 2.00004
89 -5.8000 2.00841
90 -5.5889 2.06773
91 -5.5467 2.02896
92 -5.4962 1.89485
93 -0.9438 -0.00000
94 -0.7025 -0.00000
95 -0.5648 -0.00000
96 -0.4772 -0.00000
97 -0.3027 -0.00000
98 -0.2738 -0.00000
99 -0.1103 -0.00000
100 -0.0297 0.00000
101 0.0447 0.00000
102 0.1870 0.00000
103 0.2132 0.00000
104 0.2407 0.00000
105 0.2874 0.00000
106 0.3495 0.00000
107 0.4078 0.00000
108 0.4268 0.00000
109 0.4842 0.00000
110 0.5083 0.00000
111 0.5301 0.00000
112 0.5727 0.00000
113 0.6176 0.00000
114 0.6697 0.00000
115 0.7062 0.00000
116 0.7186 0.00000
117 0.7438 0.00000
118 0.7802 0.00000
119 0.8234 0.00000
120 0.8489 0.00000
121 0.8618 0.00000
122 0.8861 0.00000
123 0.9132 0.00000
124 0.9313 0.00000
125 0.9924 0.00000
126 1.0272 0.00000
127 1.0610 0.00000
128 1.0697 0.00000
129 1.0927 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
7.274 -3.085 0.022 -0.194 -0.113 0.003 -0.030 -0.018
-3.085 1.334 -0.016 0.157 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.113 0.083 0.004 -0.006 1.596 -0.006 0.002 0.129
0.003 -0.002 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
-0.018 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 3087.33847 5676.19220 6526.79907 1117.48942 1085.14169 -960.89155
Hartree 5150.63490 7704.80946 8770.21174 894.25948 920.93171 -916.73981
E(xc) -724.33923 -723.82113 -724.39402 0.64993 0.40738 0.01481
Local -10218.24508-15343.75379-17301.89456 -1969.29414 -1992.59571 1890.20966
n-local -63.26877 -63.79049 -66.37658 0.47337 0.50113 1.05706
augment 10.04304 9.32782 11.88966 -2.16127 -0.59398 -0.50276
Kinetic 2735.38360 2718.97547 2759.93552 -42.66020 -13.99155 -12.74131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6903330 -9.2977131 -11.0664353 -1.2434033 -0.1993327 0.4060934
in kB -1.7250702 -1.6551761 -1.9700435 -0.2213503 -0.0354851 0.0722926
external PRESSURE = -1.7834300 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
-----------------------------------------------------------------------------------------------
0.953E+02 -.167E+02 0.116E+03 -.939E+02 0.165E+02 -.112E+03 -.142E+01 0.263E+00 -.341E+01 0.116E-02 0.381E-03 -.266E-03
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0.692E+02 0.558E+02 -.701E+02 -.661E+02 -.560E+02 0.693E+02 -.310E+01 0.151E+00 0.807E+00 0.663E-03 0.442E-03 -.284E-03
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0.112E+02 -.520E+02 -.265E+02 -.129E+02 0.545E+02 0.268E+02 0.169E+01 -.254E+01 -.269E+00 -.112E-03 -.109E-03 -.498E-03
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0.186E+02 0.323E+02 0.663E+02 -.221E+02 -.376E+02 -.696E+02 0.353E+01 0.538E+01 0.324E+01 0.145E-03 0.342E-03 0.563E-04
-.898E+02 -.253E+02 0.534E+02 0.965E+02 0.259E+02 -.561E+02 -.670E+01 -.595E+00 0.263E+01 -.387E-03 0.337E-04 0.225E-04
-.788E+02 0.415E+02 -.379E+02 0.833E+02 -.466E+02 0.399E+02 -.449E+01 0.521E+01 -.198E+01 -.573E-03 0.300E-03 -.390E-03
-.676E+02 -.729E+02 0.137E+02 0.712E+02 0.784E+02 -.164E+02 -.356E+01 -.554E+01 0.278E+01 -.545E-03 -.451E-03 -.137E-03
-----------------------------------------------------------------------------------------------
-.424E+02 0.211E+02 0.931E+02 -.284E-13 -.412E-12 -.131E-12 0.424E+02 -.211E+02 -.931E+02 0.199E-01 0.137E-01 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75559 10.71332 6.34542 -0.037187 0.018600 -0.007158
11.13398 8.53343 8.54140 0.001668 -0.001815 -0.000711
13.86458 10.43803 6.18090 0.082132 -0.037991 0.006214
17.50294 6.94097 4.63354 0.023357 -0.010260 -0.012697
15.60707 7.75137 6.94751 -0.073999 -0.036714 -0.015976
15.19749 4.94657 4.00992 -0.001085 -0.001163 -0.001593
10.18331 10.05239 8.01039 0.023577 -0.001335 0.014739
12.40053 11.57330 6.27829 -0.016191 0.040875 -0.030021
7.02698 9.72435 8.35020 0.014676 -0.002790 -0.002919
5.35755 8.06436 10.20029 -0.001950 -0.001966 0.000268
6.90578 6.75056 7.86243 -0.000324 0.000128 0.000047
17.36827 7.60340 6.39116 0.105286 -0.035584 -0.011663
17.02433 5.15952 4.36386 -0.006113 -0.008200 0.001311
19.35020 10.00705 6.89372 -0.007528 -0.000649 0.008905
19.08249 12.18448 8.95474 -0.106058 -0.023730 -0.000443
18.16739 12.70432 6.11689 0.004419 -0.026752 -0.096778
10.28365 11.25722 9.13932 -0.013470 -0.010142 0.004508
8.59744 9.61061 7.89130 -0.017695 -0.003614 0.000618
12.46072 12.44420 7.71113 -0.049866 0.070904 0.037604
12.41721 12.58238 4.95922 -0.079817 0.125160 -0.053705
18.22744 6.62791 7.41014 0.143500 -0.066199 0.022028
18.03668 9.11150 6.46239 0.004817 -0.011890 0.008744
17.47949 4.38565 5.77812 -0.003336 -0.009040 0.005991
17.91593 4.42080 3.16588 0.001423 0.002540 -0.026153
6.43827 8.15063 8.82224 -0.003569 0.001280 -0.002357
6.94273 6.99610 6.15794 -0.009051 -0.002557 -0.004304
3.93155 9.03013 10.09279 -0.001294 -0.003136 -0.002057
18.88354 11.62863 7.29884 0.002188 0.006523 -0.005384
18.50126 12.31736 4.46730 -0.051745 0.014109 0.105395
20.66235 12.57993 9.50034 0.146686 0.044856 0.022820
10.74287 9.90477 5.59448 0.014299 0.014146 0.001504
10.00756 11.45500 6.01467 -0.054580 0.001134 -0.006748
10.99596 11.90104 8.94329 0.008041 0.004166 -0.002773
11.03412 7.71322 7.81418 -0.000341 -0.001646 0.000683
10.75408 8.17186 9.50901 0.000031 0.000600 -0.000886
12.20555 8.75282 8.66571 -0.005819 0.000055 -0.002932
14.83302 10.95969 6.17877 0.007012 0.123846 -0.017671
13.82929 9.80921 5.27944 -0.071699 0.030841 -0.074164
13.88543 9.76243 7.04301 -0.101287 0.027008 0.091131
13.21860 13.03066 7.86180 0.004370 0.014041 0.004187
13.27301 12.75093 4.53521 -0.009688 0.010006 0.006869
6.85456 10.63804 9.51980 0.001501 0.002269 -0.000197
6.26256 10.25647 7.18451 0.000104 0.000589 -0.005001
4.97122 6.63027 10.32220 0.003448 -0.000579 0.004380
6.04885 8.55149 11.42837 0.004110 0.004854 0.001317
8.28350 6.31709 8.23602 0.001991 -0.000835 -0.000957
5.91208 5.68266 8.16729 -0.004688 -0.003066 0.001343
7.73517 7.47793 5.73973 0.000814 -0.000115 -0.000467
6.08829 7.21168 5.64882 0.002286 -0.000617 0.002443
3.92630 9.98232 10.44842 0.000939 0.001159 -0.001226
3.25181 8.91152 9.34559 0.006804 -0.000473 0.006716
16.92033 7.57596 3.94362 0.005279 0.003432 0.017547
18.56263 7.04345 4.33940 0.005331 -0.002024 -0.014891
18.17274 5.68638 7.14635 0.024684 -0.030844 0.014641
15.04819 8.39532 6.26753 -0.005844 0.007242 -0.136239
15.54920 8.20873 7.94414 0.034341 -0.035798 0.097852
15.08255 6.78900 6.97756 0.060023 -0.183009 0.074603
14.91785 3.88426 3.94086 0.007002 -0.002326 0.000864
14.91930 5.42932 3.05951 -0.007285 0.000294 -0.001851
14.58532 5.40370 4.80192 0.001430 -0.001128 0.002485
17.56406 3.41893 5.74475 0.004181 0.012186 -0.005402
17.51939 4.33853 2.28501 0.006090 0.001822 0.012185
20.01158 9.43344 8.10403 -0.006568 -0.000423 -0.009311
20.30175 10.00134 5.74368 -0.004597 -0.005084 0.000354
18.25413 13.42483 9.05347 0.010040 -0.005156 -0.013243
18.58891 11.12427 9.87885 0.006843 -0.000932 -0.009369
16.67414 12.68732 6.22758 0.002444 0.007041 0.003970
18.67718 14.08156 6.38403 -0.003618 -0.006293 -0.001474
18.01018 11.54865 4.01797 -0.021719 -0.014025 -0.011679
19.44836 12.38908 4.10506 0.051046 0.004236 -0.013717
21.30435 11.83547 9.76678 -0.026666 0.031466 -0.009629
21.17229 13.36139 9.09125 -0.023537 -0.037510 0.029480
-----------------------------------------------------------------------------------
total drift: -0.012757 -0.014318 0.033694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3916470221 eV
energy without entropy= -383.4327862872 energy(sigma->0) = -383.40536011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.180
2 0.672 1.504 0.017 2.193
3 0.674 1.514 0.017 2.206
4 0.672 1.492 0.013 2.177
5 0.675 1.519 0.018 2.211
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.968 0.323 1.964
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.668 0.966 0.338 1.972
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.893
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.973 0.005 4.213
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 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.214
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 0.164
39 0.163 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 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
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 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.98
total amount of memory used by VASP MPI-rank0 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 302.771
User time (sec): 298.540
System time (sec): 4.231
Elapsed time (sec): 302.843
Maximum memory used (kb): 2872864.
Average memory used (kb): N/A
Minor page faults: 234024
Major page faults: 0
Voluntary context switches: 3404