iterations/neb0_image06_iter45_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:36:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.641 0.484- 53 1.10 52 1.11 12 1.83 13 1.85
5 0.558 0.585 0.506- 55 1.10 57 1.12 56 1.13 12 1.83
6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.271 0.489 0.287- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.363- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.471 0.352- 45 1.48 44 1.53 25 1.73 27 1.80
11 0.376 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.609 0.578 0.442- 22 1.64 21 1.68 4 1.83 5 1.83
13 0.642 0.727 0.438- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.570 0.321 0.363- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.564 0.367 0.558- 67 1.49 68 1.50 29 1.70 28 1.79
17 0.283 0.521 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.358- 9 1.65 7 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.66
21 0.599 0.585 0.333- 54 0.99 12 1.68
22 0.626 0.501 0.460- 14 1.64 12 1.64
23 0.638 0.715 0.328- 61 0.97 13 1.68
24 0.689 0.769 0.454- 62 0.96 13 1.66
25 0.395 0.474 0.404- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.455 0.560 0.339- 51 1.03 50 1.12 10 1.80
28 0.589 0.370 0.450- 15 1.73 14 1.74 16 1.79
29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.70
30 0.604 0.258 0.324- 72 1.02 71 1.02 15 1.74
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.425- 9 1.49
44 0.475 0.428 0.412- 10 1.53
45 0.451 0.447 0.259- 10 1.48
46 0.345 0.372 0.448- 11 1.49
47 0.416 0.387 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.491 0.564 0.318- 27 1.12
51 0.454 0.580 0.402- 27 1.03
52 0.641 0.641 0.556- 4 1.11
53 0.682 0.624 0.473- 4 1.10
54 0.613 0.625 0.305- 21 0.99
55 0.556 0.579 0.579- 5 1.10
56 0.546 0.536 0.477- 5 1.13
57 0.537 0.627 0.482- 5 1.12
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.753 0.469- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.803 0.500- 24 0.96
63 0.646 0.418 0.335- 14 1.51
64 0.674 0.402 0.487- 14 1.48
65 0.528 0.290 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.417 0.566- 16 1.49
68 0.547 0.297 0.569- 16 1.50
69 0.606 0.434 0.659- 29 1.02
70 0.627 0.357 0.658- 29 1.02
71 0.629 0.270 0.280- 30 1.02
72 0.613 0.220 0.364- 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)
0.216799460 0.526615710 0.328315810
0.268912660 0.396196260 0.280575900
0.138561890 0.455232830 0.229795500
0.648069880 0.641082540 0.483769080
0.557743760 0.584568270 0.506280840
0.593470650 0.776268000 0.483256790
0.270523500 0.489395220 0.286743740
0.170154920 0.534850360 0.247557470
0.361671520 0.539375410 0.362659030
0.445957780 0.471216460 0.351538580
0.375989340 0.421037520 0.488834480
0.609454500 0.577523500 0.442025560
0.641784980 0.726697240 0.438159590
0.634699460 0.422239320 0.433063410
0.569503380 0.321448810 0.362570980
0.564176230 0.367353370 0.558212880
0.282990910 0.520776590 0.187885310
0.310086680 0.511249950 0.357719380
0.194707930 0.561879370 0.154063420
0.134694950 0.595148280 0.275820420
0.598623340 0.585266220 0.332938100
0.626210070 0.500637390 0.459876830
0.637955900 0.714650730 0.327815350
0.688722590 0.769239050 0.454092160
0.394661090 0.474276610 0.403757180
0.346949400 0.459165890 0.574158670
0.455173130 0.559592570 0.339035330
0.588805880 0.370398940 0.449830240
0.599715290 0.386001460 0.642513650
0.603993170 0.258214170 0.323542090
0.205290640 0.498061160 0.386875070
0.224926660 0.577437420 0.352179480
0.257928540 0.542797710 0.157821650
0.263624480 0.372876710 0.346082260
0.300545030 0.376882790 0.253847830
0.242085630 0.379473370 0.235794260
0.112006950 0.461793090 0.179889830
0.122961500 0.437934760 0.292193010
0.160743410 0.415094310 0.206408870
0.175886610 0.584220690 0.110568900
0.106207290 0.582720990 0.301695930
0.378053910 0.558845940 0.273314860
0.361324450 0.597660580 0.424623770
0.475356020 0.428096950 0.411570230
0.451390260 0.447428130 0.258937140
0.344718720 0.371509180 0.448173510
0.416156250 0.387445400 0.526539380
0.315608720 0.476081000 0.562073090
0.362948930 0.490312850 0.617160060
0.490889930 0.564287890 0.317834330
0.454376570 0.580398090 0.402143350
0.640540670 0.640986690 0.555952360
0.682352750 0.623936630 0.472546250
0.612616900 0.624804690 0.305447670
0.556074110 0.579107600 0.579269770
0.545786100 0.535606280 0.477197830
0.536911800 0.627229620 0.482333700
0.592630950 0.826812210 0.453899060
0.595575360 0.782014260 0.556272680
0.561157620 0.752596300 0.468558180
0.644809710 0.752430210 0.289663420
0.688917970 0.803286630 0.499649030
0.645641420 0.417762670 0.335245440
0.673843980 0.402358630 0.487469240
0.527658790 0.289610210 0.395131130
0.561192430 0.364471960 0.282827970
0.526899680 0.416559240 0.566064520
0.546970950 0.297341560 0.569067990
0.605593000 0.434455440 0.659302470
0.626614700 0.356944070 0.657639590
0.628630820 0.269705110 0.279669610
0.613463480 0.220325930 0.364465410
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)
0.21679946 0.52661571 0.32831581
0.26891266 0.39619626 0.28057590
0.13856189 0.45523283 0.22979550
0.64806988 0.64108254 0.48376908
0.55774376 0.58456827 0.50628084
0.59347065 0.77626800 0.48325679
0.27052350 0.48939522 0.28674374
0.17015492 0.53485036 0.24755747
0.36167152 0.53937541 0.36265903
0.44595778 0.47121646 0.35153858
0.37598934 0.42103752 0.48883448
0.60945450 0.57752350 0.44202556
0.64178498 0.72669724 0.43815959
0.63469946 0.42223932 0.43306341
0.56950338 0.32144881 0.36257098
0.56417623 0.36735337 0.55821288
0.28299091 0.52077659 0.18788531
0.31008668 0.51124995 0.35771938
0.19470793 0.56187937 0.15406342
0.13469495 0.59514828 0.27582042
0.59862334 0.58526622 0.33293810
0.62621007 0.50063739 0.45987683
0.63795590 0.71465073 0.32781535
0.68872259 0.76923905 0.45409216
0.39466109 0.47427661 0.40375718
0.34694940 0.45916589 0.57415867
0.45517313 0.55959257 0.33903533
0.58880588 0.37039894 0.44983024
0.59971529 0.38600146 0.64251365
0.60399317 0.25821417 0.32354209
0.20529064 0.49806116 0.38687507
0.22492666 0.57743742 0.35217948
0.25792854 0.54279771 0.15782165
0.26362448 0.37287671 0.34608226
0.30054503 0.37688279 0.25384783
0.24208563 0.37947337 0.23579426
0.11200695 0.46179309 0.17988983
0.12296150 0.43793476 0.29219301
0.16074341 0.41509431 0.20640887
0.17588661 0.58422069 0.11056890
0.10620729 0.58272099 0.30169593
0.37805391 0.55884594 0.27331486
0.36132445 0.59766058 0.42462377
0.47535602 0.42809695 0.41157023
0.45139026 0.44742813 0.25893714
0.34471872 0.37150918 0.44817351
0.41615625 0.38744540 0.52653938
0.31560872 0.47608100 0.56207309
0.36294893 0.49031285 0.61716006
0.49088993 0.56428789 0.31783433
0.45437657 0.58039809 0.40214335
0.64054067 0.64098669 0.55595236
0.68235275 0.62393663 0.47254625
0.61261690 0.62480469 0.30544767
0.55607411 0.57910760 0.57926977
0.54578610 0.53560628 0.47719783
0.53691180 0.62722962 0.48233370
0.59263095 0.82681221 0.45389906
0.59557536 0.78201426 0.55627268
0.56115762 0.75259630 0.46855818
0.64480971 0.75243021 0.28966342
0.68891797 0.80328663 0.49964903
0.64564142 0.41776267 0.33524544
0.67384398 0.40235863 0.48746924
0.52765879 0.28961021 0.39513113
0.56119243 0.36447196 0.28282797
0.52689968 0.41655924 0.56606452
0.54697095 0.29734156 0.56906799
0.60559300 0.43445544 0.65930247
0.62661470 0.35694407 0.65763959
0.62863082 0.26970511 0.27966961
0.61346348 0.22032593 0.36446541
position of ions in cartesian coordinates (Angst):
6.50398380 10.53231420 4.92473715
8.06737980 7.92392520 4.20863850
4.15685670 9.10465660 3.44693250
19.44209640 12.82165080 7.25653620
16.73231280 11.69136540 7.59421260
17.80411950 15.52536000 7.24885185
8.11570500 9.78790440 4.30115610
5.10464760 10.69700720 3.71336205
10.85014560 10.78750820 5.43988545
13.37873340 9.42432920 5.27307870
11.27968020 8.42075040 7.33251720
18.28363500 11.55047000 6.63038340
19.25354940 14.53394480 6.57239385
19.04098380 8.44478640 6.49595115
17.08510140 6.42897620 5.43856470
16.92528690 7.34706740 8.37319320
8.48972730 10.41553180 2.81827965
9.30260040 10.22499900 5.36579070
5.84123790 11.23758740 2.31095130
4.04084850 11.90296560 4.13730630
17.95870020 11.70532440 4.99407150
18.78630210 10.01274780 6.89815245
19.13867700 14.29301460 4.91723025
20.66167770 15.38478100 6.81138240
11.83983270 9.48553220 6.05635770
10.40848200 9.18331780 8.61238005
13.65519390 11.19185140 5.08552995
17.66417640 7.40797880 6.74745360
17.99145870 7.72002920 9.63770475
18.11979510 5.16428340 4.85313135
6.15871920 9.96122320 5.80312605
6.74779980 11.54874840 5.28269220
7.73785620 10.85595420 2.36732475
7.90873440 7.45753420 5.19123390
9.01635090 7.53765580 3.80771745
7.26256890 7.58946740 3.53691390
3.36020850 9.23586180 2.69834745
3.68884500 8.75869520 4.38289515
4.82230230 8.30188620 3.09613305
5.27659830 11.68441380 1.65853350
3.18621870 11.65441980 4.52543895
11.34161730 11.17691880 4.09972290
10.83973350 11.95321160 6.36935655
14.26068060 8.56193900 6.17355345
13.54170780 8.94856260 3.88405710
10.34156160 7.43018360 6.72260265
12.48468750 7.74890800 7.89809070
9.46826160 9.52162000 8.43109635
10.88846790 9.80625700 9.25740090
14.72669790 11.28575780 4.76751495
13.63129710 11.60796180 6.03215025
19.21622010 12.81973380 8.33928540
20.47058250 12.47873260 7.08819375
18.37850700 12.49609380 4.58171505
16.68222330 11.58215200 8.68904655
16.37358300 10.71212560 7.15796745
16.10735400 12.54459240 7.23500550
17.77892850 16.53624420 6.80848590
17.86726080 15.64028520 8.34409020
16.83472860 15.05192600 7.02837270
19.34429130 15.04860420 4.34495130
20.66753910 16.06573260 7.49473545
19.36924260 8.35525340 5.02868160
20.21531940 8.04717260 7.31203860
15.82976370 5.79220420 5.92696695
16.83577290 7.28943920 4.24241955
15.80699040 8.33118480 8.49096780
16.40912850 5.94683120 8.53601985
18.16779000 8.68910880 9.88953705
18.79844100 7.13888140 9.86459385
18.85892460 5.39410220 4.19504415
18.40390440 4.40651860 5.46698115
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1431 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1445424E+04 (-0.4421921E+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 = 14811.95786829
-Hartree energ DENC = -20332.55246180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97856971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03736649
eigenvalues EBANDS = -1103.84746430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.42383057 eV
energy without entropy = 1445.38646408 energy(sigma->0) = 1445.41137508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1210198E+04 (-0.1134847E+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 = 14811.95786829
-Hartree energ DENC = -20332.55246180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97856971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05804590
eigenvalues EBANDS = -2314.06576335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.22621092 eV
energy without entropy = 235.16816503 energy(sigma->0) = 235.20686229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6015255E+03 (-0.5980801E+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 = 14811.95786829
-Hartree energ DENC = -20332.55246180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97856971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02936046
eigenvalues EBANDS = -2915.56257928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.29929044 eV
energy without entropy = -366.32865090 energy(sigma->0) = -366.30907726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6587599E+02 (-0.6563223E+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 = 14811.95786829
-Hartree energ DENC = -20332.55246180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97856971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03107303
eigenvalues EBANDS = -2981.44028580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.17528439 eV
energy without entropy = -432.20635742 energy(sigma->0) = -432.18564207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1447008E+01 (-0.1444043E+01)
number of electron 183.9999984 magnetization
augmentation part 8.2516205 magnetization
Broyden mixing:
rms(total) = 0.42555E+01 rms(broyden)= 0.42531E+01
rms(prec ) = 0.44153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -20332.55246180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97856971
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03171606
eigenvalues EBANDS = -2982.88793705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.62229261 eV
energy without entropy = -433.65400867 energy(sigma->0) = -433.63286463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4556693E+02 (-0.1487509E+02)
number of electron 183.9999987 magnetization
augmentation part 6.3440027 magnetization
Broyden mixing:
rms(total) = 0.20749E+01 rms(broyden)= 0.20741E+01
rms(prec ) = 0.21127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -20759.85590995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13379916
PAW double counting = 10126.57985333 -9981.06419873
entropy T*S EENTRO = 0.02525372
eigenvalues EBANDS = -2530.07373811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.05536670 eV
energy without entropy = -388.08062042 energy(sigma->0) = -388.06378460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3440701E+01 (-0.1240567E+01)
number of electron 183.9999988 magnetization
augmentation part 6.0657277 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -20900.38539813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16714070
PAW double counting = 14995.10604961 -14850.27787513
entropy T*S EENTRO = 0.03089214
eigenvalues EBANDS = -2393.45504847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.61466539 eV
energy without entropy = -384.64555753 energy(sigma->0) = -384.62496277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1444800E+01 (-0.2225622E+00)
number of electron 183.9999988 magnetization
augmentation part 6.1580213 magnetization
Broyden mixing:
rms(total) = 0.42046E+00 rms(broyden)= 0.42042E+00
rms(prec ) = 0.43910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
2.2936 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -20975.15541358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20456123
PAW double counting = 17255.52139864 -17110.90620103
entropy T*S EENTRO = 0.01363208
eigenvalues EBANDS = -2321.04741685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16986561 eV
energy without entropy = -383.18349770 energy(sigma->0) = -383.17440964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5665067E+00 (-0.5883327E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1296215 magnetization
Broyden mixing:
rms(total) = 0.98651E-01 rms(broyden)= 0.98575E-01
rms(prec ) = 0.12015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
2.2663 1.0433 1.0433 1.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21059.31631055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36932349
PAW double counting = 18943.60128449 -18799.27924718
entropy T*S EENTRO = 0.02829907
eigenvalues EBANDS = -2240.20628212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60335891 eV
energy without entropy = -382.63165798 energy(sigma->0) = -382.61279193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5069998E-01 (-0.3508745E-01)
number of electron 183.9999988 magnetization
augmentation part 6.1181558 magnetization
Broyden mixing:
rms(total) = 0.97856E-01 rms(broyden)= 0.97699E-01
rms(prec ) = 0.11324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.2858 1.2506 0.9801 0.9801 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21082.33383271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88957630
PAW double counting = 18975.85533755 -18831.48027985
entropy T*S EENTRO = 0.03191033
eigenvalues EBANDS = -2217.71494444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55265893 eV
energy without entropy = -382.58456926 energy(sigma->0) = -382.56329571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2490710E-01 (-0.8845939E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1164114 magnetization
Broyden mixing:
rms(total) = 0.58938E-01 rms(broyden)= 0.58814E-01
rms(prec ) = 0.76411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.2102 1.6715 1.1088 1.1088 0.8080 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21087.90398756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00264798
PAW double counting = 18991.60135739 -18847.20925507
entropy T*S EENTRO = 0.03447303
eigenvalues EBANDS = -2212.25256150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52775183 eV
energy without entropy = -382.56222486 energy(sigma->0) = -382.53924284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2790247E-01 (-0.6321121E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1187361 magnetization
Broyden mixing:
rms(total) = 0.47325E-01 rms(broyden)= 0.47230E-01
rms(prec ) = 0.61456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.3295 2.3295 1.0411 1.0411 1.0015 1.0015 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21106.93905124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30592168
PAW double counting = 18992.89632682 -18848.43932400
entropy T*S EENTRO = 0.04346345
eigenvalues EBANDS = -2193.56675995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49984936 eV
energy without entropy = -382.54331281 energy(sigma->0) = -382.51433718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1777737E-01 (-0.3446275E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1153010 magnetization
Broyden mixing:
rms(total) = 0.28600E-01 rms(broyden)= 0.28538E-01
rms(prec ) = 0.38897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.5843 2.5843 1.1049 1.1049 0.8612 0.8225 0.8225 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21126.49517019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63150856
PAW double counting = 18991.37222631 -18846.87636124
entropy T*S EENTRO = 0.04522301
eigenvalues EBANDS = -2174.35907233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48207199 eV
energy without entropy = -382.52729500 energy(sigma->0) = -382.49714633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1516887E-02 (-0.1110061E-02)
number of electron 183.9999988 magnetization
augmentation part 6.1145499 magnetization
Broyden mixing:
rms(total) = 0.22124E-01 rms(broyden)= 0.22104E-01
rms(prec ) = 0.30540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.7129 2.7129 0.9675 0.9675 1.1152 1.1152 0.8539 0.8539 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21136.74643052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76147852
PAW double counting = 18980.19998518 -18835.68351479
entropy T*S EENTRO = 0.04557294
eigenvalues EBANDS = -2164.25722032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48055511 eV
energy without entropy = -382.52612804 energy(sigma->0) = -382.49574608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6441023E-02 (-0.7071125E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1120654 magnetization
Broyden mixing:
rms(total) = 0.14333E-01 rms(broyden)= 0.14316E-01
rms(prec ) = 0.21123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
3.4420 2.5370 1.2773 1.2773 1.0248 1.0248 0.9941 0.7756 0.7756 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21146.71910700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85242415
PAW double counting = 18957.59814329 -18813.07340284
entropy T*S EENTRO = 0.04397752
eigenvalues EBANDS = -2154.38860513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48699613 eV
energy without entropy = -382.53097364 energy(sigma->0) = -382.50165530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8000210E-02 (-0.4492527E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1118988 magnetization
Broyden mixing:
rms(total) = 0.16323E-01 rms(broyden)= 0.16288E-01
rms(prec ) = 0.20023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
3.5035 2.5488 1.3919 1.3919 0.9072 0.9072 1.0315 1.0315 0.5874 0.5874
0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21156.59366806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94197212
PAW double counting = 18942.31144798 -18797.78011480
entropy T*S EENTRO = 0.04261805
eigenvalues EBANDS = -2144.61682551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49499634 eV
energy without entropy = -382.53761439 energy(sigma->0) = -382.50920236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5363530E-02 (-0.2284173E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1107420 magnetization
Broyden mixing:
rms(total) = 0.10315E-01 rms(broyden)= 0.10288E-01
rms(prec ) = 0.13575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
4.0120 2.4692 1.9558 1.0687 1.0687 1.1277 1.1277 0.8676 0.8676 0.6024
0.6024 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21159.39977693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95913977
PAW double counting = 18940.37855747 -18795.84936851
entropy T*S EENTRO = 0.04213052
eigenvalues EBANDS = -2141.83061607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50035987 eV
energy without entropy = -382.54249039 energy(sigma->0) = -382.51440338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8724257E-02 (-0.1681565E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1109250 magnetization
Broyden mixing:
rms(total) = 0.85169E-02 rms(broyden)= 0.85103E-02
rms(prec ) = 0.10522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
4.8515 2.6039 2.0703 1.6778 1.1624 1.1624 0.9663 0.9663 0.8797 0.8264
0.3765 0.5961 0.5961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21165.26894039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99372307
PAW double counting = 18938.55568465 -18794.02488565
entropy T*S EENTRO = 0.04133134
eigenvalues EBANDS = -2136.00557103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50908413 eV
energy without entropy = -382.55041547 energy(sigma->0) = -382.52286124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9661280E-02 (-0.1410247E-03)
number of electron 183.9999988 magnetization
augmentation part 6.1112894 magnetization
Broyden mixing:
rms(total) = 0.65108E-02 rms(broyden)= 0.64952E-02
rms(prec ) = 0.74853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
5.4896 2.5191 2.2899 1.5817 1.1640 1.1640 1.0683 1.0683 0.9107 0.7944
0.7944 0.3765 0.5723 0.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21169.18343202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99495242
PAW double counting = 18935.44617182 -18790.91203543
entropy T*S EENTRO = 0.04113773
eigenvalues EBANDS = -2132.10511381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51874541 eV
energy without entropy = -382.55988314 energy(sigma->0) = -382.53245798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2735504E-02 (-0.4646666E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1116744 magnetization
Broyden mixing:
rms(total) = 0.40863E-02 rms(broyden)= 0.40781E-02
rms(prec ) = 0.49709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
5.9601 2.6673 2.3924 1.7045 1.1802 1.1802 0.9810 0.9810 0.9314 0.9314
0.8563 0.8563 0.3764 0.5804 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21170.26913221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00022295
PAW double counting = 18935.98176936 -18791.44712295
entropy T*S EENTRO = 0.04103615
eigenvalues EBANDS = -2131.02782810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52148091 eV
energy without entropy = -382.56251706 energy(sigma->0) = -382.53515963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4369985E-02 (-0.2927644E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1109393 magnetization
Broyden mixing:
rms(total) = 0.25859E-02 rms(broyden)= 0.25827E-02
rms(prec ) = 0.32713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
6.7713 3.0990 2.4451 1.5671 1.2921 1.2921 1.0901 1.0901 0.9647 0.9647
0.8775 0.8775 0.6520 0.6520 0.3764 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21171.12755499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99926179
PAW double counting = 18940.45863815 -18795.92482824
entropy T*S EENTRO = 0.04089968
eigenvalues EBANDS = -2130.17184117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52585090 eV
energy without entropy = -382.56675057 energy(sigma->0) = -382.53948412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3460552E-02 (-0.1479829E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1108313 magnetization
Broyden mixing:
rms(total) = 0.24607E-02 rms(broyden)= 0.24595E-02
rms(prec ) = 0.29097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
7.0229 3.2752 2.3409 1.8418 1.2885 1.2885 0.9100 0.9100 1.0658 1.0658
1.0441 1.0441 0.8178 0.8178 0.3764 0.5830 0.5830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21171.84219403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99538920
PAW double counting = 18943.17981208 -18798.64582368
entropy T*S EENTRO = 0.04072027
eigenvalues EBANDS = -2129.45678917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52931145 eV
energy without entropy = -382.57003171 energy(sigma->0) = -382.54288487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2479053E-02 (-0.1422820E-04)
number of electron 183.9999988 magnetization
augmentation part 6.1109843 magnetization
Broyden mixing:
rms(total) = 0.12405E-02 rms(broyden)= 0.12371E-02
rms(prec ) = 0.15192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
7.4620 3.8934 2.4130 2.4130 1.3340 1.2898 1.2898 1.0279 1.0279 0.9642
0.9642 0.8878 0.8878 0.9076 0.9076 0.3764 0.5867 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.03139376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98899150
PAW double counting = 18942.89002891 -18798.35536021
entropy T*S EENTRO = 0.04061826
eigenvalues EBANDS = -2129.26424908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53179050 eV
energy without entropy = -382.57240876 energy(sigma->0) = -382.54532992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1662667E-02 (-0.8077364E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1109812 magnetization
Broyden mixing:
rms(total) = 0.12200E-02 rms(broyden)= 0.12179E-02
rms(prec ) = 0.13753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
7.8956 4.1168 2.4581 2.4581 1.5790 1.2058 1.2058 1.2129 1.2129 0.9648
0.9648 0.9093 0.9093 0.9361 0.9361 0.8070 0.3764 0.5925 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.22587489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98592052
PAW double counting = 18942.98432302 -18798.44941723
entropy T*S EENTRO = 0.04057334
eigenvalues EBANDS = -2129.06855181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53345317 eV
energy without entropy = -382.57402651 energy(sigma->0) = -382.54697761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5330292E-03 (-0.2127425E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1110056 magnetization
Broyden mixing:
rms(total) = 0.68959E-03 rms(broyden)= 0.68899E-03
rms(prec ) = 0.79824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
8.2106 4.5950 2.5706 2.5706 1.4024 1.4024 1.3228 1.3228 0.9847 0.9847
1.2048 1.0617 1.0617 0.8709 0.8709 0.8113 0.8113 0.3764 0.5903 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.29283360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98538954
PAW double counting = 18942.79803534 -18798.26316582
entropy T*S EENTRO = 0.04053003
eigenvalues EBANDS = -2129.00151557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53398620 eV
energy without entropy = -382.57451623 energy(sigma->0) = -382.54749621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3504024E-03 (-0.1333032E-05)
number of electron 183.9999988 magnetization
augmentation part 6.1109811 magnetization
Broyden mixing:
rms(total) = 0.34053E-03 rms(broyden)= 0.33935E-03
rms(prec ) = 0.42892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.3687 4.9524 2.6005 2.6005 1.6112 1.6112 1.2749 1.2749 0.9894 0.9894
1.3029 1.2103 0.9070 0.9070 1.0164 0.8620 0.8620 0.3764 0.7876 0.5908
0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.30764327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98466301
PAW double counting = 18942.91198795 -18798.37718462
entropy T*S EENTRO = 0.04054369
eigenvalues EBANDS = -2128.98627724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53433660 eV
energy without entropy = -382.57488029 energy(sigma->0) = -382.54785116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1958777E-03 (-0.6255614E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1109606 magnetization
Broyden mixing:
rms(total) = 0.25824E-03 rms(broyden)= 0.25815E-03
rms(prec ) = 0.31390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
8.5038 5.2494 2.6981 2.6981 1.7826 1.7826 1.4514 1.4514 1.1928 1.1928
0.9766 0.9766 1.0356 1.0356 0.8875 0.8875 0.3764 0.8272 0.8272 0.8496
0.5904 0.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.33008267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98510135
PAW double counting = 18943.02138625 -18798.48674402
entropy T*S EENTRO = 0.04053277
eigenvalues EBANDS = -2128.96430004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53453248 eV
energy without entropy = -382.57506525 energy(sigma->0) = -382.54804340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1124622E-03 (-0.3917446E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1109435 magnetization
Broyden mixing:
rms(total) = 0.22701E-03 rms(broyden)= 0.22690E-03
rms(prec ) = 0.26572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
8.5812 5.7374 3.1766 2.4607 2.2377 1.6367 1.6367 1.5152 1.2496 1.2496
0.9814 0.9814 0.9074 0.9074 1.0546 1.0546 0.8757 0.8757 0.8857 0.8342
0.3764 0.5907 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.34093709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98510536
PAW double counting = 18942.84728815 -18798.31270281
entropy T*S EENTRO = 0.04051973
eigenvalues EBANDS = -2128.95349217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53464494 eV
energy without entropy = -382.57516467 energy(sigma->0) = -382.54815152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6206888E-04 (-0.2819821E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1109370 magnetization
Broyden mixing:
rms(total) = 0.15197E-03 rms(broyden)= 0.15139E-03
rms(prec ) = 0.17497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
8.6731 6.0081 3.2714 2.5188 2.5188 1.8951 1.5758 1.5758 1.2318 1.2318
0.9801 0.9801 1.1639 1.1639 0.8967 0.8967 0.3764 0.9064 0.9064 0.9296
0.9296 0.7777 0.5907 0.5907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.34463785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98508121
PAW double counting = 18942.78886355 -18798.25427257
entropy T*S EENTRO = 0.04050137
eigenvalues EBANDS = -2128.94981660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53470701 eV
energy without entropy = -382.57520837 energy(sigma->0) = -382.54820746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2925088E-04 (-0.1369601E-06)
number of electron 183.9999988 magnetization
augmentation part 6.1109402 magnetization
Broyden mixing:
rms(total) = 0.89783E-04 rms(broyden)= 0.89619E-04
rms(prec ) = 0.10558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
8.7818 6.2727 3.7767 2.3218 2.3218 2.0677 1.6894 1.6894 1.2275 1.2275
1.2826 1.2826 0.9803 0.9803 0.9000 0.9000 0.3764 0.9716 0.9716 0.9029
0.9029 0.9059 0.8009 0.5906 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.34680618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98493892
PAW double counting = 18942.81606149 -18798.28144895
entropy T*S EENTRO = 0.04050087
eigenvalues EBANDS = -2128.94755630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53473626 eV
energy without entropy = -382.57523713 energy(sigma->0) = -382.54823655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1264516E-04 (-0.7001324E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1109437 magnetization
Broyden mixing:
rms(total) = 0.55320E-04 rms(broyden)= 0.55243E-04
rms(prec ) = 0.64878E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
8.8039 6.5726 3.8514 2.4450 2.4450 1.7951 1.7951 1.6218 1.6218 1.5539
1.2502 1.2502 0.9815 0.9815 0.3764 0.8996 0.8996 1.1074 1.1074 0.9219
0.9219 0.5906 0.5906 0.8926 0.8926 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.35004538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98497082
PAW double counting = 18942.76484727 -18798.23021651
entropy T*S EENTRO = 0.04050211
eigenvalues EBANDS = -2128.94438111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53474890 eV
energy without entropy = -382.57525101 energy(sigma->0) = -382.54824961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9660180E-05 (-0.3870532E-07)
number of electron 183.9999988 magnetization
augmentation part 6.1109437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14811.95786829
-Hartree energ DENC = -21172.35180963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98501307
PAW double counting = 18942.79491261 -18798.26028839
entropy T*S EENTRO = 0.04050171
eigenvalues EBANDS = -2128.94266181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53475856 eV
energy without entropy = -382.57526028 energy(sigma->0) = -382.54825913
--------------------------------------------------------------------------------------------------------
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 -57.4800 2 -57.3343 3 -57.9198 4 -57.6458 5 -57.5493
6 -58.0753 7 -92.9373 8 -93.4320 9 -92.8557 10 -92.7567
11 -92.7673 12 -93.1462 13 -93.6286 14 -93.2258 15 -92.8088
16 -92.9930 17 -79.2582 18 -79.5146 19 -80.3772 20 -80.1813
21 -79.5751 22 -79.9242 23 -80.5144 24 -80.2873 25 -71.8866
26 -72.2937 27 -72.0099 28 -72.0464 29 -72.5705 30 -72.2977
31 -41.6224 32 -41.5199 33 -43.3073 34 -41.1402 35 -41.0975
36 -41.2007 37 -41.7223 38 -41.7562 39 -41.6847 40 -44.6838
41 -44.6136 42 -39.5052 43 -39.7074 44 -39.6267 45 -39.8744
46 -39.6188 47 -39.8332 48 -42.9834 49 -42.9892 50 -41.7798
51 -42.5014 52 -41.8597 53 -41.7841 54 -43.5490 55 -41.4720
56 -41.2885 57 -41.3152 58 -41.8375 59 -41.8598 60 -41.7870
61 -44.8386 62 -44.7896 63 -39.8828 64 -39.9678 65 -39.8413
66 -39.7645 67 -39.8990 68 -39.9062 69 -43.2742 70 -43.2465
71 -43.0236 72 -43.0473
E-fermi : -5.2183 XC(G=0): -1.0271 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0818 2.00000
2 -24.9491 2.00000
3 -24.5410 2.00000
4 -24.3870 2.00000
5 -24.2333 2.00000
6 -23.9176 2.00000
7 -23.6959 2.00000
8 -23.3872 2.00000
9 -20.7705 2.00000
10 -20.4973 2.00000
11 -20.4395 2.00000
12 -20.1225 2.00000
13 -19.6451 2.00000
14 -19.2720 2.00000
15 -17.3990 2.00000
16 -17.1663 2.00000
17 -16.9052 2.00000
18 -16.6305 2.00000
19 -16.4039 2.00000
20 -16.1988 2.00000
21 -13.7744 2.00000
22 -13.5191 2.00000
23 -13.4541 2.00000
24 -13.1178 2.00000
25 -12.9029 2.00000
26 -12.7209 2.00000
27 -12.5665 2.00000
28 -12.4485 2.00000
29 -12.2949 2.00000
30 -11.9686 2.00000
31 -11.7755 2.00000
32 -11.6822 2.00000
33 -11.4342 2.00000
34 -11.4295 2.00000
35 -11.3685 2.00000
36 -10.6526 2.00000
37 -10.6295 2.00000
38 -10.3792 2.00000
39 -10.3340 2.00000
40 -10.1099 2.00000
41 -10.0609 2.00000
42 -9.8914 2.00000
43 -9.8704 2.00000
44 -9.7981 2.00000
45 -9.7320 2.00000
46 -9.6610 2.00000
47 -9.5763 2.00000
48 -9.5429 2.00000
49 -9.4901 2.00000
50 -9.3345 2.00000
51 -9.3211 2.00000
52 -9.1135 2.00000
53 -9.0741 2.00000
54 -9.0146 2.00000
55 -8.9223 2.00000
56 -8.9057 2.00000
57 -8.8212 2.00000
58 -8.7290 2.00000
59 -8.5925 2.00000
60 -8.4969 2.00000
61 -8.4724 2.00000
62 -8.2621 2.00000
63 -8.2446 2.00000
64 -8.1863 2.00000
65 -8.0348 2.00000
66 -7.9837 2.00000
67 -7.8941 2.00000
68 -7.8220 2.00000
69 -7.7951 2.00000
70 -7.7218 2.00000
71 -7.5168 2.00000
72 -7.4807 2.00000
73 -7.4274 2.00000
74 -7.3034 2.00000
75 -7.2607 2.00000
76 -7.1105 2.00000
77 -7.0848 2.00000
78 -6.9194 2.00000
79 -6.9090 2.00000
80 -6.8291 2.00000
81 -6.7598 2.00000
82 -6.6315 2.00000
83 -6.6257 2.00000
84 -6.4227 2.00000
85 -6.2129 2.00000
86 -6.0080 2.00000
87 -5.8332 2.00012
88 -5.6986 2.00355
89 -5.6748 2.00578
90 -5.4398 2.06599
91 -5.3872 2.00121
92 -5.3594 1.92334
93 -0.8461 -0.00000
94 -0.7252 -0.00000
95 -0.4701 -0.00000
96 -0.3206 -0.00000
97 -0.2237 -0.00000
98 -0.1224 -0.00000
99 -0.0719 -0.00000
100 -0.0045 -0.00000
101 0.1607 0.00000
102 0.2006 0.00000
103 0.2128 0.00000
104 0.3389 0.00000
105 0.3771 0.00000
106 0.3918 0.00000
107 0.4861 0.00000
108 0.5038 0.00000
109 0.5172 0.00000
110 0.5978 0.00000
111 0.6107 0.00000
112 0.6613 0.00000
113 0.6943 0.00000
114 0.7092 0.00000
115 0.7665 0.00000
116 0.7716 0.00000
117 0.8044 0.00000
118 0.8274 0.00000
119 0.8442 0.00000
120 0.8826 0.00000
121 0.9037 0.00000
122 0.9140 0.00000
123 0.9780 0.00000
124 1.0232 0.00000
125 1.0580 0.00000
126 1.0764 0.00000
127 1.0900 0.00000
128 1.1133 0.00000
129 1.1615 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.174 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.528 17.988 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.631 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.272 -3.084 0.098 0.199 -0.034 0.014 0.031 -0.006
-3.084 1.336 -0.074 -0.158 0.034 -0.008 -0.017 0.003
0.098 -0.074 1.591 -0.001 -0.006 0.138 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.034 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4758.61455 4345.72165 5707.60901 619.80725 -485.65535 1215.80252
Hartree 6746.04687 6465.28636 7961.02072 559.91949 -419.39657 1191.92824
E(xc) -723.42538 -723.82798 -723.76993 0.10974 -0.35421 -0.16389
Local -13491.37570-12802.28858-15641.68419 -1180.07341 885.77148 -2410.81285
n-local -63.71236 -60.28051 -60.82654 -1.35125 1.42962 -2.13201
augment 10.67911 10.09030 9.81719 -0.19802 1.30871 -0.00667
Kinetic 2743.86177 2740.29623 2721.78137 4.52594 17.80604 7.90749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5484052 -12.2397882 -13.2896189 2.7397472 0.9097196 2.5228244
in kB -1.1657451 -2.1789235 -2.3658140 0.4877290 0.1619480 0.4491124
external PRESSURE = -1.9034942 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
-----------------------------------------------------------------------------------------------
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0.609E+02 0.184E+03 0.264E+02 -.605E+02 -.181E+03 -.261E+02 -.406E+00 -.312E+01 -.325E+00 0.921E-05 -.511E-04 0.951E-07
0.157E+03 0.113E+03 0.260E+02 -.155E+03 -.110E+03 -.258E+02 -.173E+01 -.256E+01 -.232E+00 -.206E-05 0.699E-05 0.883E-05
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0.741E+02 -.697E+02 -.122E+03 -.712E+02 0.710E+02 0.122E+03 -.393E+01 -.207E+01 -.531E+00 0.794E-04 -.213E-05 0.700E-04
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0.884E+02 -.617E+02 -.107E+03 -.953E+02 0.595E+02 0.125E+03 0.671E+01 0.216E+01 -.174E+02 -.600E-04 -.609E-04 0.440E-04
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0.240E+03 -.227E+03 -.545E+02 -.225E+03 0.260E+03 0.467E+02 -.158E+02 -.330E+02 0.791E+01 0.404E-05 -.843E-04 0.115E-03
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0.448E+02 0.278E+02 -.721E+02 -.464E+02 -.305E+02 0.764E+02 0.161E+01 0.269E+01 -.422E+01 -.119E-04 -.456E-05 0.257E-04
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0.505E+02 0.584E+02 0.412E+02 -.543E+02 -.601E+02 -.445E+02 0.387E+01 0.168E+01 0.328E+01 0.291E-05 -.172E-04 -.795E-05
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0.390E+01 0.680E+02 0.276E+02 -.678E+00 -.720E+02 -.294E+02 -.323E+01 0.397E+01 0.173E+01 -.709E-05 0.853E-05 -.112E-05
0.658E+02 -.590E+02 0.935E+02 -.704E+02 0.629E+02 -.991E+02 0.463E+01 -.386E+01 0.565E+01 -.923E-06 -.114E-04 -.221E-04
0.114E+03 0.512E+00 -.448E+02 -.121E+03 -.236E+01 0.481E+02 0.732E+01 0.186E+01 -.332E+01 0.571E-05 -.840E-05 0.213E-04
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-.161E+02 0.432E+02 -.324E+02 0.186E+02 -.446E+02 0.336E+02 -.251E+01 0.142E+01 -.117E+01 0.169E-04 -.216E-04 0.938E-05
0.866E+02 -.198E+02 -.258E+02 -.935E+02 0.222E+02 0.245E+02 0.675E+01 -.233E+01 0.125E+01 -.108E-04 0.615E-05 0.103E-04
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-.385E+02 -.583E+02 0.809E+02 0.416E+02 0.645E+02 -.842E+02 -.327E+01 -.628E+01 0.349E+01 0.306E-04 0.148E-04 -.369E-04
0.127E+02 -.958E+01 -.842E+02 -.128E+02 0.915E+01 0.893E+02 0.346E+00 0.568E+00 -.534E+01 0.103E-04 -.414E-05 0.427E-04
0.347E+02 0.322E+02 -.206E+01 -.371E+02 -.358E+02 0.702E+00 0.154E+01 0.433E+01 0.183E+01 0.261E-04 -.179E-04 0.166E-04
0.471E+02 -.583E+02 -.482E+01 -.498E+02 0.617E+02 0.342E+01 0.287E+01 -.393E+01 0.166E+01 0.138E-04 0.957E-05 0.168E-04
0.111E+02 -.821E+02 0.143E+02 -.113E+02 0.869E+02 -.164E+02 0.190E+00 -.491E+01 0.211E+01 0.178E-05 -.612E-04 0.247E-04
0.392E+01 -.363E+02 -.731E+02 -.367E+01 0.369E+02 0.784E+02 -.227E+00 -.577E+00 -.530E+01 0.535E-06 -.190E-04 -.138E-05
0.621E+02 -.156E+02 0.132E+00 -.668E+02 0.133E+02 -.122E+01 0.478E+01 0.227E+01 0.107E+01 0.351E-04 0.158E-05 0.149E-04
-.328E+02 -.895E+02 0.876E+02 0.346E+02 0.958E+02 -.927E+02 -.176E+01 -.634E+01 0.508E+01 0.395E-05 -.473E-04 -.168E-04
-.373E+02 -.900E+02 -.729E+02 0.376E+02 0.962E+02 0.790E+02 -.299E+00 -.600E+01 -.592E+01 -.636E-05 -.755E-04 -.384E-04
-.469E+02 0.149E+02 0.521E+02 0.475E+02 -.151E+02 -.549E+02 -.658E+00 0.117E+00 0.294E+01 -.142E-05 -.280E-04 0.595E-05
-.726E+02 0.265E+02 -.190E+02 0.751E+02 -.274E+02 0.208E+02 -.249E+01 0.807E+00 -.172E+01 -.132E-04 -.281E-04 0.241E-05
0.360E+02 0.454E+02 0.508E+00 -.387E+02 -.468E+02 0.483E+00 0.264E+01 0.133E+01 -.966E+00 0.545E-04 -.486E-05 0.581E-05
0.547E+01 0.181E+01 0.533E+02 -.600E+01 -.783E-01 -.557E+02 0.542E+00 -.177E+01 0.247E+01 0.444E-04 -.352E-04 0.170E-04
0.342E+02 -.212E+01 -.294E+02 -.365E+02 0.410E+01 0.296E+02 0.234E+01 -.200E+01 -.244E+00 0.361E-04 -.270E-04 0.126E-04
0.169E+02 0.582E+02 -.251E+02 -.179E+02 -.609E+02 0.255E+02 0.108E+01 0.283E+01 -.340E+00 0.336E-04 -.130E-05 -.126E-04
-.283E+02 -.570E+02 -.575E+02 0.294E+02 0.638E+02 0.594E+02 -.119E+01 -.688E+01 -.185E+01 0.578E-05 -.482E-04 0.349E-05
-.764E+02 0.575E+02 -.468E+02 0.819E+02 -.615E+02 0.484E+02 -.561E+01 0.410E+01 -.166E+01 -.179E-04 0.784E-05 -.123E-04
-.711E+02 0.113E+02 0.649E+02 0.763E+02 -.973E+01 -.698E+02 -.518E+01 -.161E+01 0.477E+01 -.908E-04 0.169E-04 0.963E-04
-.355E+02 0.839E+02 -.325E+02 0.375E+02 -.894E+02 0.368E+02 -.194E+01 0.544E+01 -.431E+01 -.416E-04 0.137E-03 -.386E-04
-----------------------------------------------------------------------------------------------
0.299E+02 -.486E+02 -.351E+02 0.711E-14 0.568E-13 0.256E-12 -.299E+02 0.486E+02 0.351E+02 0.142E-02 -.259E-02 0.629E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50398 10.53231 4.92474 -0.026994 -0.024591 -0.010383
8.06738 7.92393 4.20864 -0.026717 -0.022272 0.004983
4.15686 9.10466 3.44693 -0.002092 -0.000332 -0.012703
19.44210 12.82165 7.25654 0.301961 0.101604 0.132362
16.73231 11.69137 7.59421 -1.029351 -0.680462 -0.756244
17.80412 15.52536 7.24885 0.027292 -0.051174 -0.024393
8.11571 9.78790 4.30116 0.118433 0.029623 0.056601
5.10465 10.69701 3.71336 0.051843 -0.037221 0.078620
10.85015 10.78751 5.43989 -0.294115 -0.091509 -0.177137
13.37873 9.42433 5.27308 0.503805 0.987673 0.605972
11.27968 8.42075 7.33252 -0.112689 -0.089538 -0.284748
18.28363 11.55047 6.63038 -0.210415 0.054498 -0.468581
19.25355 14.53394 6.57239 0.065359 0.068118 -0.007204
19.04098 8.44479 6.49595 0.019329 -0.067686 -0.426974
17.08510 6.42898 5.43856 -0.140773 -0.248729 -0.506778
16.92529 7.34707 8.37319 -0.394408 -0.363836 -0.914549
8.48973 10.41553 2.81828 -0.051811 0.046054 -0.054435
9.30260 10.22500 5.36579 -0.276937 -0.008017 0.038643
5.84124 11.23759 2.31095 -0.079995 0.033520 -0.102380
4.04085 11.90297 4.13731 -0.200749 0.095970 0.058258
17.95870 11.70532 4.99407 0.210121 0.105190 0.399642
18.78630 10.01275 6.89815 0.206043 -0.038474 0.121664
19.13868 14.29301 4.91723 0.000005 0.033081 0.067756
20.66168 15.38478 6.81138 0.071786 0.040295 -0.168753
11.83983 9.48553 6.05636 -0.209604 -0.203722 -0.051256
10.40848 9.18332 8.61238 0.129262 -0.017063 -0.028016
13.65519 11.19185 5.08553 3.427885 -0.834058 -0.116968
17.66418 7.40798 6.74745 0.129053 0.420895 0.871562
17.99146 7.72003 9.63770 0.592449 0.109250 0.520477
18.11980 5.16428 4.85313 -0.156268 0.181776 0.092553
6.15872 9.96122 5.80313 -0.006548 0.007537 0.021508
6.74780 11.54875 5.28269 -0.017739 -0.012823 -0.005041
7.73786 10.85595 2.36732 0.041915 -0.045995 0.035488
7.90873 7.45753 5.19123 -0.010505 0.007730 0.045081
9.01635 7.53766 3.80772 0.010094 0.018438 -0.018151
7.26257 7.58947 3.53691 -0.006389 -0.028301 -0.021910
3.36021 9.23586 2.69835 0.003504 -0.020422 -0.004787
3.68885 8.75870 4.38290 0.007432 0.006718 -0.017871
4.82230 8.30189 3.09613 -0.007544 -0.007644 -0.012583
5.27660 11.68441 1.65853 0.045367 -0.023222 0.031827
3.18622 11.65442 4.52544 0.106936 0.006490 -0.049219
11.34162 11.17692 4.09972 -0.235425 -0.005634 -0.097782
10.83973 11.95321 6.36936 0.026368 0.017854 0.042922
14.26068 8.56194 6.17355 -0.111944 0.302654 -0.308928
13.54171 8.94856 3.88406 -0.225626 -0.314954 -0.246717
10.34156 7.43018 6.72260 0.004747 -0.031437 0.137717
12.48469 7.74891 7.89809 -0.020510 0.027626 0.024703
9.46826 9.52162 8.43110 -0.113750 0.017365 -0.017229
10.88847 9.80626 9.25740 0.026930 0.010313 0.034745
14.72670 11.28576 4.76751 -2.621980 0.167295 0.614336
13.63130 11.60796 6.03215 0.171165 0.028412 -0.227619
19.21622 12.81973 8.33929 0.328115 0.100814 -0.046295
20.47058 12.47873 7.08819 0.270087 0.177300 0.108501
18.37851 12.49609 4.58172 -0.182297 -0.158957 0.191694
16.68222 11.58215 8.68905 0.291845 0.138778 -0.203280
16.37358 10.71213 7.15797 -0.811454 0.700942 0.467289
16.10735 12.54459 7.23501 0.109191 -0.587165 0.267778
17.77893 16.53624 6.80849 0.034111 -0.052092 0.006534
17.86726 15.64029 8.34409 0.028343 -0.014317 -0.047984
16.83473 15.05193 7.02837 0.054290 -0.033273 -0.017155
19.34429 15.04860 4.34495 -0.000586 0.022271 -0.031711
20.66754 16.06573 7.49474 0.012865 0.178781 0.138028
19.36924 8.35525 5.02868 0.004596 -0.047316 0.176399
20.21532 8.04717 7.31204 0.063541 -0.142985 0.060131
15.82976 5.79220 5.92697 -0.009148 -0.016061 0.024349
16.83577 7.28944 4.24242 0.010359 -0.038171 0.047563
15.80699 8.33118 8.49097 0.061277 -0.017251 -0.039189
16.40913 5.94683 8.53602 0.070243 0.149629 0.014515
18.16779 8.68911 9.88954 -0.015947 -0.000088 0.034828
18.79844 7.13888 9.86459 -0.117363 0.060498 -0.041267
18.85892 5.39410 4.19504 0.053698 0.001931 -0.040604
18.40390 4.40652 5.46698 0.036031 -0.080129 0.031793
-----------------------------------------------------------------------------------
total drift: -0.015989 -0.027768 0.018779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5347585639 eV
energy without entropy= -382.5752602771 energy(sigma->0) = -382.54825913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.675 1.513 0.014 2.201
5 0.670 1.500 0.017 2.187
6 0.671 1.499 0.017 2.187
7 0.667 0.962 0.335 1.963
8 0.673 0.962 0.321 1.956
9 0.681 0.966 0.270 1.917
10 0.684 0.970 0.222 1.876
11 0.679 0.981 0.235 1.894
12 0.669 0.981 0.350 2.000
13 0.672 0.959 0.319 1.949
14 0.673 0.964 0.276 1.912
15 0.679 0.984 0.240 1.903
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.952 0.010 4.204
20 1.244 2.946 0.010 4.200
21 1.244 2.937 0.010 4.191
22 1.233 2.986 0.004 4.223
23 1.242 2.951 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.974 2.203 0.006 3.183
26 0.965 2.233 0.014 3.212
27 0.994 2.116 0.015 3.125
28 0.975 2.191 0.006 3.171
29 0.962 2.248 0.014 3.224
30 0.965 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.148 0.001 0.000 0.148
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.140 0.003 0.000 0.142
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.160 0.002 0.000 0.162
56 0.156 0.002 0.000 0.158
57 0.158 0.002 0.000 0.160
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.69 3.04 91.85
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 679.138
User time (sec): 605.945
System time (sec): 73.194
Elapsed time (sec): 681.474
Maximum memory used (kb): 1305144.
Average memory used (kb): N/A
Minor page faults: 361500
Major page faults: 0
Voluntary context switches: 12369