iterations/neb0_image07_iter14_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 01:10:20
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.547 0.583 0.486- 56 1.09 55 1.09 57 1.10 12 1.85
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73
28 0.588 0.371 0.448- 14 1.73 15 1.76 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.456 0.269- 10 1.48
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.477 0.576 0.428- 27 1.02
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.557- 5 1.09
56 0.527 0.544 0.454- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 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)
0.218155810 0.526321730 0.331029330
0.270149680 0.396162880 0.282186330
0.139946900 0.455092300 0.232300160
0.642256490 0.639612970 0.481566390
0.547458130 0.582773450 0.485861700
0.592087980 0.776609990 0.481530030
0.272109830 0.489357210 0.289260050
0.171479040 0.534817250 0.250027780
0.363579630 0.538515890 0.365207600
0.451797460 0.473232290 0.364744800
0.377839290 0.421449710 0.489959540
0.603231230 0.575945780 0.434285580
0.639681210 0.726150320 0.436794060
0.632807640 0.422995610 0.430168690
0.568074730 0.321455810 0.359743300
0.562735540 0.367552980 0.554455090
0.284698870 0.522405960 0.191414690
0.312085750 0.509681710 0.360146990
0.195982780 0.560702370 0.155778480
0.136135000 0.595887020 0.276993000
0.599916720 0.584046260 0.324413050
0.622269450 0.500919090 0.457973970
0.635318280 0.715368540 0.326295780
0.687252950 0.767545250 0.452446190
0.398085020 0.475495810 0.407081570
0.348778020 0.459199050 0.575169350
0.471740470 0.554276680 0.367766900
0.587529080 0.370885250 0.448316460
0.598106200 0.386300320 0.641457020
0.602952500 0.258863990 0.322289270
0.206570290 0.497694540 0.389509030
0.226025210 0.577139350 0.355204730
0.259179650 0.542529740 0.160662480
0.264993520 0.373162940 0.348013920
0.301866520 0.377109940 0.255435320
0.243374040 0.379042050 0.237503460
0.113428970 0.461276520 0.182241480
0.124407080 0.437340070 0.294485450
0.162354260 0.415283960 0.208681380
0.177478430 0.583736280 0.112535630
0.107750030 0.583560290 0.303049830
0.379940890 0.558501580 0.275422890
0.362456130 0.597327690 0.426294590
0.476783270 0.422159260 0.418381330
0.454888510 0.456334320 0.268767880
0.346474310 0.372269930 0.449420550
0.417405830 0.387182050 0.528899160
0.317197530 0.475699150 0.564142470
0.364793060 0.489595010 0.619072650
0.496984050 0.568436720 0.326374480
0.477432300 0.576267620 0.427860690
0.637881560 0.641019670 0.554597260
0.676222470 0.620815940 0.469191240
0.612505950 0.626245870 0.302335250
0.546207810 0.572204150 0.557327690
0.527254580 0.543970440 0.454390840
0.531544750 0.631360900 0.472518880
0.591324540 0.827037190 0.452113400
0.594132090 0.782140290 0.554471360
0.560010010 0.752479740 0.466324730
0.643378080 0.752773610 0.288367940
0.687626960 0.802575410 0.497068710
0.644376850 0.418033510 0.333386760
0.672030150 0.402747900 0.484936280
0.526218040 0.289699810 0.392624970
0.559790720 0.364515150 0.280266470
0.525684440 0.416977410 0.561309360
0.545635240 0.298096820 0.566548380
0.604620430 0.434913340 0.656722150
0.625123780 0.357187170 0.654887340
0.627580690 0.270041130 0.278186020
0.612503150 0.221195040 0.363610580
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)
0.21815581 0.52632173 0.33102933
0.27014968 0.39616288 0.28218633
0.13994690 0.45509230 0.23230016
0.64225649 0.63961297 0.48156639
0.54745813 0.58277345 0.48586170
0.59208798 0.77660999 0.48153003
0.27210983 0.48935721 0.28926005
0.17147904 0.53481725 0.25002778
0.36357963 0.53851589 0.36520760
0.45179746 0.47323229 0.36474480
0.37783929 0.42144971 0.48995954
0.60323123 0.57594578 0.43428558
0.63968121 0.72615032 0.43679406
0.63280764 0.42299561 0.43016869
0.56807473 0.32145581 0.35974330
0.56273554 0.36755298 0.55445509
0.28469887 0.52240596 0.19141469
0.31208575 0.50968171 0.36014699
0.19598278 0.56070237 0.15577848
0.13613500 0.59588702 0.27699300
0.59991672 0.58404626 0.32441305
0.62226945 0.50091909 0.45797397
0.63531828 0.71536854 0.32629578
0.68725295 0.76754525 0.45244619
0.39808502 0.47549581 0.40708157
0.34877802 0.45919905 0.57516935
0.47174047 0.55427668 0.36776690
0.58752908 0.37088525 0.44831646
0.59810620 0.38630032 0.64145702
0.60295250 0.25886399 0.32228927
0.20657029 0.49769454 0.38950903
0.22602521 0.57713935 0.35520473
0.25917965 0.54252974 0.16066248
0.26499352 0.37316294 0.34801392
0.30186652 0.37710994 0.25543532
0.24337404 0.37904205 0.23750346
0.11342897 0.46127652 0.18224148
0.12440708 0.43734007 0.29448545
0.16235426 0.41528396 0.20868138
0.17747843 0.58373628 0.11253563
0.10775003 0.58356029 0.30304983
0.37994089 0.55850158 0.27542289
0.36245613 0.59732769 0.42629459
0.47678327 0.42215926 0.41838133
0.45488851 0.45633432 0.26876788
0.34647431 0.37226993 0.44942055
0.41740583 0.38718205 0.52889916
0.31719753 0.47569915 0.56414247
0.36479306 0.48959501 0.61907265
0.49698405 0.56843672 0.32637448
0.47743230 0.57626762 0.42786069
0.63788156 0.64101967 0.55459726
0.67622247 0.62081594 0.46919124
0.61250595 0.62624587 0.30233525
0.54620781 0.57220415 0.55732769
0.52725458 0.54397044 0.45439084
0.53154475 0.63136090 0.47251888
0.59132454 0.82703719 0.45211340
0.59413209 0.78214029 0.55447136
0.56001001 0.75247974 0.46632473
0.64337808 0.75277361 0.28836794
0.68762696 0.80257541 0.49706871
0.64437685 0.41803351 0.33338676
0.67203015 0.40274790 0.48493628
0.52621804 0.28969981 0.39262497
0.55979072 0.36451515 0.28026647
0.52568444 0.41697741 0.56130936
0.54563524 0.29809682 0.56654838
0.60462043 0.43491334 0.65672215
0.62512378 0.35718717 0.65488734
0.62758069 0.27004113 0.27818602
0.61250315 0.22119504 0.36361058
position of ions in cartesian coordinates (Angst):
6.54467430 10.52643460 4.96543995
8.10449040 7.92325760 4.23279495
4.19840700 9.10184600 3.48450240
19.26769470 12.79225940 7.22349585
16.42374390 11.65546900 7.28792550
17.76263940 15.53219980 7.22295045
8.16329490 9.78714420 4.33890075
5.14437120 10.69634500 3.75041670
10.90738890 10.77031780 5.47811400
13.55392380 9.46464580 5.47117200
11.33517870 8.42899420 7.34939310
18.09693690 11.51891560 6.51428370
19.19043630 14.52300640 6.55191090
18.98422920 8.45991220 6.45253035
17.04224190 6.42911620 5.39614950
16.88206620 7.35105960 8.31682635
8.54096610 10.44811920 2.87122035
9.36257250 10.19363420 5.40220485
5.87948340 11.21404740 2.33667720
4.08405000 11.91774040 4.15489500
17.99750160 11.68092520 4.86619575
18.66808350 10.01838180 6.86960955
19.05954840 14.30737080 4.89443670
20.61758850 15.35090500 6.78669285
11.94255060 9.50991620 6.10622355
10.46334060 9.18398100 8.62754025
14.15221410 11.08553360 5.51650350
17.62587240 7.41770500 6.72474690
17.94318600 7.72600640 9.62185530
18.08857500 5.17727980 4.83433905
6.19710870 9.95389080 5.84263545
6.78075630 11.54278700 5.32807095
7.77538950 10.85059480 2.40993720
7.94980560 7.46325880 5.22020880
9.05599560 7.54219880 3.83152980
7.30122120 7.58084100 3.56255190
3.40286910 9.22553040 2.73362220
3.73221240 8.74680140 4.41728175
4.87062780 8.30567920 3.13022070
5.32435290 11.67472560 1.68803445
3.23250090 11.67120580 4.54574745
11.39822670 11.17003160 4.13134335
10.87368390 11.94655380 6.39441885
14.30349810 8.44318520 6.27571995
13.64665530 9.12668640 4.03151820
10.39422930 7.44539860 6.74130825
12.52217490 7.74364100 7.93348740
9.51592590 9.51398300 8.46213705
10.94379180 9.79190020 9.28608975
14.90952150 11.36873440 4.89561720
14.32296900 11.52535240 6.41791035
19.13644680 12.82039340 8.31895890
20.28667410 12.41631880 7.03786860
18.37517850 12.52491740 4.53502875
16.38623430 11.44408300 8.35991535
15.81763740 10.87940880 6.81586260
15.94634250 12.62721800 7.08778320
17.73973620 16.54074380 6.78170100
17.82396270 15.64280580 8.31707040
16.80030030 15.04959480 6.99487095
19.30134240 15.05547220 4.32551910
20.62880880 16.05150820 7.45603065
19.33130550 8.36067020 5.00080140
20.16090450 8.05495800 7.27404420
15.78654120 5.79399620 5.88937455
16.79372160 7.29030300 4.20399705
15.77053320 8.33954820 8.41964040
16.36905720 5.96193640 8.49822570
18.13861290 8.69826680 9.85083225
18.75371340 7.14374340 9.82331010
18.82742070 5.40082260 4.17279030
18.37509450 4.42390080 5.45415870
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2389
Maximum index for augmentation-charges 1422 (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) : 0.1452347E+04 (-0.4424314E+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 = 15099.09853620
-Hartree energ DENC = -20613.16436278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49469850
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03475403
eigenvalues EBANDS = -1103.89725325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.34681683 eV
energy without entropy = 1452.38157086 energy(sigma->0) = 1452.35840150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223265E+04 (-0.1147496E+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 = 15099.09853620
-Hartree energ DENC = -20613.16436278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49469850
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05521642
eigenvalues EBANDS = -2327.25232825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.08171227 eV
energy without entropy = 229.02649586 energy(sigma->0) = 229.06330680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901785E+03 (-0.5867723E+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 = 15099.09853620
-Hartree energ DENC = -20613.16436278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49469850
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03539531
eigenvalues EBANDS = -2917.41104110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.09682168 eV
energy without entropy = -361.13221700 energy(sigma->0) = -361.10862012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7180453E+02 (-0.7153824E+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 = 15099.09853620
-Hartree energ DENC = -20613.16436278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49469850
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03906320
eigenvalues EBANDS = -2989.21923953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.90135222 eV
energy without entropy = -432.94041542 energy(sigma->0) = -432.91437329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1621668E+01 (-0.1618974E+01)
number of electron 183.9999955 magnetization
augmentation part 8.2827195 magnetization
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -20613.16436278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49469850
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943888
eigenvalues EBANDS = -2990.84128285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52301986 eV
energy without entropy = -434.56245874 energy(sigma->0) = -434.53616615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582463E+02 (-0.1472710E+02)
number of electron 183.9999958 magnetization
augmentation part 6.3906810 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21041.26528868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.71330851
PAW double counting = 10142.89038378 -9997.40282352
entropy T*S EENTRO = 0.04943267
eigenvalues EBANDS = -2537.02364396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69838941 eV
energy without entropy = -388.74782208 energy(sigma->0) = -388.71486697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467575E+01 (-0.1322247E+01)
number of electron 183.9999959 magnetization
augmentation part 6.1020473 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21184.82315164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.89280745
PAW double counting = 15073.63572145 -14928.88098816
entropy T*S EENTRO = 0.03995271
eigenvalues EBANDS = -2397.43539825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23081464 eV
energy without entropy = -385.27076735 energy(sigma->0) = -385.24413221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1427708E+01 (-0.2765302E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1976126 magnetization
Broyden mixing:
rms(total) = 0.43841E+00 rms(broyden)= 0.43832E+00
rms(prec ) = 0.45761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
2.2391 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21259.12117048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.86778960
PAW double counting = 17319.34378191 -17174.80542254
entropy T*S EENTRO = 0.03986950
eigenvalues EBANDS = -2325.46819643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80310665 eV
energy without entropy = -383.84297615 energy(sigma->0) = -383.81639648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5314850E+00 (-0.1485625E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1704438 magnetization
Broyden mixing:
rms(total) = 0.13339E+00 rms(broyden)= 0.13324E+00
rms(prec ) = 0.15216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.2863 1.1178 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21339.61530716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90198187
PAW double counting = 18976.58955600 -18832.35318529
entropy T*S EENTRO = 0.02406234
eigenvalues EBANDS = -2248.15897122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27162166 eV
energy without entropy = -383.29568400 energy(sigma->0) = -383.27964244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9981200E-01 (-0.1751575E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1606723 magnetization
Broyden mixing:
rms(total) = 0.10347E+00 rms(broyden)= 0.10342E+00
rms(prec ) = 0.12178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.2503 1.2423 0.9187 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21359.20100133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44599886
PAW double counting = 19079.16945673 -18934.91110877
entropy T*S EENTRO = 0.05144195
eigenvalues EBANDS = -2229.06683889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17180966 eV
energy without entropy = -383.22325161 energy(sigma->0) = -383.18895698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2757567E-02 (-0.5078926E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1612385 magnetization
Broyden mixing:
rms(total) = 0.93077E-01 rms(broyden)= 0.92870E-01
rms(prec ) = 0.10704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.2630 1.3998 1.0001 1.0001 0.7466 0.7466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21374.22062023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68888640
PAW double counting = 19077.30369048 -18932.99251971
entropy T*S EENTRO = 0.03763605
eigenvalues EBANDS = -2214.32636688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16905209 eV
energy without entropy = -383.20668814 energy(sigma->0) = -383.18159744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2940316E-01 (-0.1342630E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1570888 magnetization
Broyden mixing:
rms(total) = 0.88938E-01 rms(broyden)= 0.88733E-01
rms(prec ) = 0.10301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
2.2790 1.3250 0.9135 0.9135 0.6988 0.6988 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21383.60303592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89947617
PAW double counting = 19097.46586031 -18953.13929968
entropy T*S EENTRO = 0.05112619
eigenvalues EBANDS = -2205.15401779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13964894 eV
energy without entropy = -383.19077512 energy(sigma->0) = -383.15669100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1170648E-01 (-0.6779567E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1563991 magnetization
Broyden mixing:
rms(total) = 0.72730E-01 rms(broyden)= 0.72619E-01
rms(prec ) = 0.86318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.2044 1.5250 1.0233 1.0233 0.7198 0.7198 0.5918 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21385.06409574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92567397
PAW double counting = 19099.12079880 -18954.79241225
entropy T*S EENTRO = 0.05480086
eigenvalues EBANDS = -2203.71294990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12794245 eV
energy without entropy = -383.18274331 energy(sigma->0) = -383.14620941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.6566868E-02 (-0.5317850E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1544952 magnetization
Broyden mixing:
rms(total) = 0.59681E-01 rms(broyden)= 0.59417E-01
rms(prec ) = 0.73371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.2167 2.2167 1.1058 1.1058 0.8199 0.7100 0.7100 0.4720 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21391.50556336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01114344
PAW double counting = 19073.61015576 -18929.25915901
entropy T*S EENTRO = 0.04868280
eigenvalues EBANDS = -2197.36687701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12137558 eV
energy without entropy = -383.17005838 energy(sigma->0) = -383.13760318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1001891E-01 (-0.1957432E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1533815 magnetization
Broyden mixing:
rms(total) = 0.65726E-01 rms(broyden)= 0.65625E-01
rms(prec ) = 0.76191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.5620 2.5620 1.0944 1.0944 0.8469 0.8469 0.6449 0.6449 0.3394 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21409.28210785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27736359
PAW double counting = 19052.63827995 -18908.24000449
entropy T*S EENTRO = 0.05230788
eigenvalues EBANDS = -2179.89743755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11135667 eV
energy without entropy = -383.16366455 energy(sigma->0) = -383.12879263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7735073E-02 (-0.4400554E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1529320 magnetization
Broyden mixing:
rms(total) = 0.20535E-01 rms(broyden)= 0.20267E-01
rms(prec ) = 0.28663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
2.6832 2.6832 1.0811 1.0811 0.6292 0.6292 0.9131 0.7191 0.7191 0.3596
0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21420.82869001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45658028
PAW double counting = 19047.13521882 -18902.71675771
entropy T*S EENTRO = 0.04999983
eigenvalues EBANDS = -2168.54021462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10362160 eV
energy without entropy = -383.15362143 energy(sigma->0) = -383.12028821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4459546E-02 (-0.6589165E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1511758 magnetization
Broyden mixing:
rms(total) = 0.14879E-01 rms(broyden)= 0.14854E-01
rms(prec ) = 0.21954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
3.3189 2.5352 1.1336 1.1336 1.0313 1.0313 0.6312 0.6312 0.7591 0.6825
0.3627 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21427.84700561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54188229
PAW double counting = 19038.36908268 -18893.94442922
entropy T*S EENTRO = 0.04992965
eigenvalues EBANDS = -2161.61778274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10808115 eV
energy without entropy = -383.15801079 energy(sigma->0) = -383.12472436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8793380E-02 (-0.2671886E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1500839 magnetization
Broyden mixing:
rms(total) = 0.12584E-01 rms(broyden)= 0.12581E-01
rms(prec ) = 0.17005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
3.9688 2.4009 2.1178 1.1913 1.0277 0.9643 0.9643 0.6315 0.6315 0.7158
0.7158 0.3599 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21438.27845322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63888080
PAW double counting = 19020.83511562 -18876.40125935
entropy T*S EENTRO = 0.04993502
eigenvalues EBANDS = -2151.30133519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11687453 eV
energy without entropy = -383.16680955 energy(sigma->0) = -383.13351954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1283741E-01 (-0.3886415E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1488906 magnetization
Broyden mixing:
rms(total) = 0.10197E-01 rms(broyden)= 0.10194E-01
rms(prec ) = 0.12527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
4.8091 2.4707 2.2875 1.2502 1.0918 1.0918 0.6290 0.6290 0.9912 0.9912
0.6948 0.6948 0.3607 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21447.71992898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70459833
PAW double counting = 19013.57007643 -18869.13714789
entropy T*S EENTRO = 0.05013632
eigenvalues EBANDS = -2141.93768794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12971194 eV
energy without entropy = -383.17984825 energy(sigma->0) = -383.14642404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8126081E-02 (-0.2426145E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1502235 magnetization
Broyden mixing:
rms(total) = 0.77664E-02 rms(broyden)= 0.77279E-02
rms(prec ) = 0.89371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
4.9780 2.4141 2.4141 1.2984 1.2984 0.6297 0.6297 1.0424 1.0424 0.7431
0.7431 0.8431 0.6929 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21451.59617867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70737103
PAW double counting = 19007.87351576 -18863.43650131
entropy T*S EENTRO = 0.05083557
eigenvalues EBANDS = -2138.07712221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13783802 eV
energy without entropy = -383.18867359 energy(sigma->0) = -383.15478321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5040295E-02 (-0.4648132E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1501174 magnetization
Broyden mixing:
rms(total) = 0.93451E-02 rms(broyden)= 0.93355E-02
rms(prec ) = 0.10645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
5.7624 2.5232 2.5232 1.4238 1.4238 1.1773 0.9837 0.9837 0.6289 0.6289
0.8922 0.8922 0.7089 0.7089 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21452.75713540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70885298
PAW double counting = 19013.63498574 -18869.19839457
entropy T*S EENTRO = 0.05101020
eigenvalues EBANDS = -2136.92243907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14287831 eV
energy without entropy = -383.19388851 energy(sigma->0) = -383.15988171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4758248E-02 (-0.3178891E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1499684 magnetization
Broyden mixing:
rms(total) = 0.56361E-02 rms(broyden)= 0.56322E-02
rms(prec ) = 0.64902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
6.5342 2.7786 2.3512 1.7240 1.7240 0.6293 0.6293 0.9531 0.9531 1.0369
1.0369 0.9256 0.9256 0.7157 0.7157 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21454.06444199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70679118
PAW double counting = 19017.68951708 -18873.25190945
entropy T*S EENTRO = 0.05072304
eigenvalues EBANDS = -2135.61855822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14763656 eV
energy without entropy = -383.19835961 energy(sigma->0) = -383.16454424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3804052E-02 (-0.3828974E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1494716 magnetization
Broyden mixing:
rms(total) = 0.34380E-02 rms(broyden)= 0.34012E-02
rms(prec ) = 0.39200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
7.0810 3.2631 2.2952 1.7176 1.5501 1.3365 1.0985 1.0985 0.6293 0.6293
1.0414 1.0414 0.8502 0.8502 0.7000 0.7000 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21454.72445508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70277333
PAW double counting = 19019.52646724 -18875.08884677
entropy T*S EENTRO = 0.05032546
eigenvalues EBANDS = -2134.95794660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15144061 eV
energy without entropy = -383.20176608 energy(sigma->0) = -383.16821577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2470555E-02 (-0.1865899E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1495039 magnetization
Broyden mixing:
rms(total) = 0.19517E-02 rms(broyden)= 0.19483E-02
rms(prec ) = 0.22555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
7.2409 3.5546 2.2466 2.2466 1.4043 1.4043 1.0585 1.0585 0.6293 0.6293
1.0526 1.0526 0.8165 0.8165 0.8492 0.7141 0.7141 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.01864147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69703206
PAW double counting = 19020.80419836 -18876.36677908
entropy T*S EENTRO = 0.05041280
eigenvalues EBANDS = -2134.66037563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15391117 eV
energy without entropy = -383.20432397 energy(sigma->0) = -383.17071543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1169828E-02 (-0.5686021E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1495017 magnetization
Broyden mixing:
rms(total) = 0.12778E-02 rms(broyden)= 0.12758E-02
rms(prec ) = 0.14994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
7.5762 3.9209 2.2615 2.2615 1.8886 1.4327 1.0487 1.0487 0.6293 0.6293
1.1595 1.0177 1.0177 0.8449 0.8449 0.8431 0.7162 0.7162 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.11573204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69458313
PAW double counting = 19021.41325302 -18876.97576294
entropy T*S EENTRO = 0.05039161
eigenvalues EBANDS = -2134.56205558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15508100 eV
energy without entropy = -383.20547261 energy(sigma->0) = -383.17187820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1172493E-02 (-0.5834704E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1495273 magnetization
Broyden mixing:
rms(total) = 0.10586E-02 rms(broyden)= 0.10546E-02
rms(prec ) = 0.12210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
7.8797 4.5004 2.5134 2.5134 1.6761 1.6761 0.6293 0.6293 1.0282 1.0282
1.0505 1.0372 1.0372 0.9808 0.9808 0.8141 0.8141 0.7090 0.7090 0.3606
0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.22157233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69260457
PAW double counting = 19020.66683721 -18876.22946273
entropy T*S EENTRO = 0.05043783
eigenvalues EBANDS = -2134.45533984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15625349 eV
energy without entropy = -383.20669132 energy(sigma->0) = -383.17306610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5129200E-03 (-0.2144807E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1495209 magnetization
Broyden mixing:
rms(total) = 0.64982E-03 rms(broyden)= 0.64779E-03
rms(prec ) = 0.73344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
8.2092 4.6837 2.6224 2.6224 1.7233 1.7233 0.6293 0.6293 1.0103 1.0103
1.2091 1.2091 1.0710 1.0710 1.0742 0.8265 0.8265 0.8254 0.7095 0.7095
0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.28000569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69229696
PAW double counting = 19020.66380129 -18876.22645839
entropy T*S EENTRO = 0.05048002
eigenvalues EBANDS = -2134.39712240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15676641 eV
energy without entropy = -383.20724643 energy(sigma->0) = -383.17359308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2160954E-03 (-0.7137748E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1495331 magnetization
Broyden mixing:
rms(total) = 0.64529E-03 rms(broyden)= 0.64465E-03
rms(prec ) = 0.72198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.3455 5.4245 2.7469 2.4942 1.9293 1.9293 1.4665 1.0149 1.0149 0.6293
0.6293 1.1843 1.1843 1.0304 1.0304 0.8908 0.8908 0.8235 0.8235 0.7106
0.7106 0.3606 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.31147409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69212260
PAW double counting = 19020.42627177 -18875.98885166
entropy T*S EENTRO = 0.05048537
eigenvalues EBANDS = -2134.36577829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15698250 eV
energy without entropy = -383.20746787 energy(sigma->0) = -383.17381096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1286301E-03 (-0.5127300E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1495018 magnetization
Broyden mixing:
rms(total) = 0.26833E-03 rms(broyden)= 0.26433E-03
rms(prec ) = 0.31168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
8.5036 5.5315 2.9718 2.4989 1.9991 1.9991 1.4443 0.6293 0.6293 1.0087
1.0087 1.1816 1.1816 0.3606 0.3606 1.0225 1.0225 1.0233 1.0233 0.8391
0.8391 0.7111 0.7111 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.32109009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69216464
PAW double counting = 19020.62247428 -18876.18512935
entropy T*S EENTRO = 0.05044260
eigenvalues EBANDS = -2134.35621502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15711113 eV
energy without entropy = -383.20755374 energy(sigma->0) = -383.17392534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6373752E-04 (-0.2631414E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1495021 magnetization
Broyden mixing:
rms(total) = 0.13399E-03 rms(broyden)= 0.13355E-03
rms(prec ) = 0.16057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
8.5831 5.7437 3.0211 2.5097 2.2600 2.2600 1.4824 1.4824 0.6293 0.6293
1.0185 1.0185 0.3606 0.3606 1.1637 1.1637 1.0151 1.0151 0.8297 0.8297
0.9260 0.9260 0.7105 0.7105 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.33738484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69227082
PAW double counting = 19020.46001791 -18876.02265623
entropy T*S EENTRO = 0.05045298
eigenvalues EBANDS = -2134.34011731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15717487 eV
energy without entropy = -383.20762786 energy(sigma->0) = -383.17399253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3555595E-04 (-0.1455489E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1495060 magnetization
Broyden mixing:
rms(total) = 0.18477E-03 rms(broyden)= 0.18448E-03
rms(prec ) = 0.21402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
8.6155 6.0060 3.3584 2.4561 2.3010 2.3010 1.4347 1.4347 1.2080 1.2080
1.0209 1.0209 0.6293 0.6293 1.1288 1.1288 1.0158 1.0158 0.3606 0.3606
0.8405 0.8405 0.7110 0.7110 0.8392 0.8392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.34328136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69222963
PAW double counting = 19020.46669650 -18876.02932836
entropy T*S EENTRO = 0.05046012
eigenvalues EBANDS = -2134.33422876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15721043 eV
energy without entropy = -383.20767055 energy(sigma->0) = -383.17403047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2385027E-04 (-0.9414263E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1495051 magnetization
Broyden mixing:
rms(total) = 0.98309E-04 rms(broyden)= 0.98185E-04
rms(prec ) = 0.11255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
8.7654 6.4293 4.0390 2.6536 2.4629 2.1107 2.1107 1.3934 1.3934 1.3907
0.6293 0.6293 1.0165 1.0165 1.1178 1.1178 1.0400 1.0400 0.3606 0.3606
0.8363 0.8363 0.9038 0.9038 0.7107 0.7107 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.34685377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69223526
PAW double counting = 19020.40681023 -18875.96943713
entropy T*S EENTRO = 0.05045335
eigenvalues EBANDS = -2134.33068401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15723428 eV
energy without entropy = -383.20768763 energy(sigma->0) = -383.17405206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1516381E-04 (-0.7246491E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1495062 magnetization
Broyden mixing:
rms(total) = 0.52940E-04 rms(broyden)= 0.52509E-04
rms(prec ) = 0.59812E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
8.8251 6.7920 4.4185 2.6864 2.4456 2.0656 2.0656 1.2537 1.2537 0.6293
0.6293 1.0147 1.0147 1.2612 1.2612 1.2954 0.3606 0.3606 1.0372 1.0372
0.8346 0.8346 0.9723 0.9723 0.7108 0.7108 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.34940164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69215845
PAW double counting = 19020.37453962 -18875.93716358
entropy T*S EENTRO = 0.05044982
eigenvalues EBANDS = -2134.32807392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15724944 eV
energy without entropy = -383.20769926 energy(sigma->0) = -383.17406605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3705238E-05 (-0.2343099E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1495062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.09853620
-Hartree energ DENC = -21455.35138876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69218321
PAW double counting = 19020.39547014 -18875.95809397
entropy T*S EENTRO = 0.05045246
eigenvalues EBANDS = -2134.32611803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15725315 eV
energy without entropy = -383.20770561 energy(sigma->0) = -383.17407063
--------------------------------------------------------------------------------------------------------
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 -57.5678 2 -57.4042 3 -57.9539 4 -57.6464 5 -57.5268
6 -58.0371 7 -93.0467 8 -93.5070 9 -93.0244 10 -92.7673
11 -92.7384 12 -93.1892 13 -93.5957 14 -93.1347 15 -92.7980
16 -92.7699 17 -79.3474 18 -79.6855 19 -80.4180 20 -80.2348
21 -79.6026 22 -79.8465 23 -80.5226 24 -80.3081 25 -71.9656
26 -72.1734 27 -72.2419 28 -71.9192 29 -72.1397 30 -72.2896
31 -41.6849 32 -41.5914 33 -43.3937 34 -41.1997 35 -41.1554
36 -41.2609 37 -41.7507 38 -41.7858 39 -41.7200 40 -44.7421
41 -44.6812 42 -39.7230 43 -39.7120 44 -39.7693 45 -39.7803
46 -39.6855 47 -39.7750 48 -42.8884 49 -42.9066 50 -42.9072
51 -43.0223 52 -41.7935 53 -41.7179 54 -43.6006 55 -41.4975
56 -41.5483 57 -41.6115 58 -41.8284 59 -41.8585 60 -41.8084
61 -44.8397 62 -44.7502 63 -39.9138 64 -39.8341 65 -39.8189
66 -39.7977 67 -39.7265 68 -39.7776 69 -42.8848 70 -42.8858
71 -43.0149 72 -43.0318
E-fermi : -5.1619 XC(G=0): -1.0214 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0816 2.00000
2 -24.9956 2.00000
3 -24.5326 2.00000
4 -24.4402 2.00000
5 -24.2178 2.00000
6 -24.0414 2.00000
7 -23.7057 2.00000
8 -23.5087 2.00000
9 -20.6221 2.00000
10 -20.4976 2.00000
11 -20.3381 2.00000
12 -20.3035 2.00000
13 -19.5693 2.00000
14 -19.5388 2.00000
15 -17.3423 2.00000
16 -17.2130 2.00000
17 -16.9028 2.00000
18 -16.6829 2.00000
19 -16.4940 2.00000
20 -16.2573 2.00000
21 -13.7461 2.00000
22 -13.5819 2.00000
23 -13.3970 2.00000
24 -13.2180 2.00000
25 -12.8306 2.00000
26 -12.7456 2.00000
27 -12.5861 2.00000
28 -12.5017 2.00000
29 -12.2869 2.00000
30 -12.1320 2.00000
31 -11.7276 2.00000
32 -11.6160 2.00000
33 -11.4270 2.00000
34 -11.3171 2.00000
35 -11.2833 2.00000
36 -11.2579 2.00000
37 -10.5830 2.00000
38 -10.5248 2.00000
39 -10.2731 2.00000
40 -10.1676 2.00000
41 -10.0709 2.00000
42 -9.9100 2.00000
43 -9.8789 2.00000
44 -9.7702 2.00000
45 -9.6878 2.00000
46 -9.6829 2.00000
47 -9.6052 2.00000
48 -9.5372 2.00000
49 -9.4413 2.00000
50 -9.4147 2.00000
51 -9.3438 2.00000
52 -9.2598 2.00000
53 -9.1656 2.00000
54 -9.0806 2.00000
55 -9.0594 2.00000
56 -8.9140 2.00000
57 -8.8451 2.00000
58 -8.6916 2.00000
59 -8.6514 2.00000
60 -8.6240 2.00000
61 -8.4930 2.00000
62 -8.4578 2.00000
63 -8.2058 2.00000
64 -8.1623 2.00000
65 -8.1310 2.00000
66 -8.0515 2.00000
67 -7.9099 2.00000
68 -7.9066 2.00000
69 -7.8633 2.00000
70 -7.7758 2.00000
71 -7.5438 2.00000
72 -7.4690 2.00000
73 -7.4507 2.00000
74 -7.3410 2.00000
75 -7.2172 2.00000
76 -7.1240 2.00000
77 -7.0431 2.00000
78 -7.0127 2.00000
79 -6.8995 2.00000
80 -6.8374 2.00000
81 -6.8184 2.00000
82 -6.7263 2.00000
83 -6.7079 2.00000
84 -6.5397 2.00000
85 -6.1436 2.00000
86 -6.0526 2.00000
87 -5.9233 2.00000
88 -5.8683 2.00001
89 -5.3723 2.05942
90 -5.3645 2.05276
91 -5.3301 1.99945
92 -5.2935 1.88836
93 -0.8362 -0.00000
94 -0.7523 -0.00000
95 -0.3869 -0.00000
96 -0.2790 -0.00000
97 -0.1842 -0.00000
98 -0.1087 -0.00000
99 -0.0350 -0.00000
100 0.0180 -0.00000
101 0.1627 0.00000
102 0.2601 0.00000
103 0.2799 0.00000
104 0.3466 0.00000
105 0.3898 0.00000
106 0.4170 0.00000
107 0.5267 0.00000
108 0.5601 0.00000
109 0.5855 0.00000
110 0.6254 0.00000
111 0.6737 0.00000
112 0.6814 0.00000
113 0.6970 0.00000
114 0.7166 0.00000
115 0.7579 0.00000
116 0.8002 0.00000
117 0.8140 0.00000
118 0.8310 0.00000
119 0.8548 0.00000
120 0.8746 0.00000
121 0.9151 0.00000
122 0.9291 0.00000
123 0.9642 0.00000
124 1.0653 0.00000
125 1.0827 0.00000
126 1.0882 0.00000
127 1.1060 0.00000
128 1.1406 0.00000
129 1.1517 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4896.31184 4469.31707 5733.45684 706.01181 -466.03178 1270.66413
Hartree 6846.84573 6606.48164 8002.02842 607.14797 -395.05254 1220.60981
E(xc) -724.14747 -724.59615 -724.37256 0.27504 -0.30368 0.03787
Local -13732.74295-13065.26169-15704.92508 -1306.22365 839.36247 -2493.56360
n-local -65.23059 -62.64164 -64.43819 -0.62524 -0.19098 -2.06697
augment 10.87480 10.17663 10.07107 -0.32452 1.44200 -0.00354
Kinetic 2748.12864 2743.50679 2725.79091 -5.42806 21.29561 5.67848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1972489 -10.2546039 -9.6258387 0.8333509 0.5211073 1.3561881
in kB -1.2812521 -1.8255215 -1.7135889 0.1483529 0.0927674 0.2414282
external PRESSURE = -1.6067875 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.380E-04 -.150E-04 0.725E-04
0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.312E+00 -.304E+01 -.262E+00 -.281E-06 -.669E-04 0.115E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.251E+00 -.505E-04 -.266E-05 0.794E-05
-.138E+03 -.338E+02 -.105E+03 0.135E+03 0.340E+02 0.102E+03 0.280E+01 -.173E+00 0.255E+01 0.325E-04 -.132E-04 0.308E-04
0.511E+02 -.750E+02 -.109E+03 -.480E+02 0.745E+02 0.108E+03 -.302E+01 0.454E+00 0.115E+01 0.815E-04 0.450E-04 0.103E-03
0.502E+02 -.154E+03 -.632E+02 -.480E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.126E-04 -.316E-04 0.770E-04
0.888E+02 0.550E+02 -.842E+00 -.910E+02 -.568E+02 -.752E+00 0.215E+01 0.181E+01 0.158E+01 0.106E-04 -.273E-04 0.682E-04
0.120E+03 0.231E+02 -.215E+02 -.120E+03 -.260E+02 0.231E+02 0.149E+00 0.286E+01 -.165E+01 -.348E-04 -.124E-04 0.375E-04
-.138E+02 -.160E+03 0.265E+02 0.153E+02 0.162E+03 -.278E+02 -.160E+01 -.243E+01 0.127E+01 -.109E-03 0.366E-04 0.486E-04
-.344E+02 0.102E+03 0.783E+02 0.357E+02 -.103E+03 -.794E+02 -.127E+01 0.512E+00 0.110E+01 0.732E-05 -.129E-03 -.291E-04
0.247E+02 0.165E+03 -.798E+02 -.250E+02 -.167E+03 0.812E+02 0.268E+00 0.206E+01 -.138E+01 -.122E-03 -.162E-04 0.151E-03
-.515E+02 -.537E+02 -.436E+02 0.498E+02 0.568E+02 0.449E+02 0.190E+01 -.301E+01 -.128E+01 0.794E-04 -.498E-04 -.232E-04
-.459E+02 -.923E+02 -.555E+02 0.439E+02 0.919E+02 0.581E+02 0.200E+01 0.412E+00 -.266E+01 0.973E-05 -.637E-04 0.200E-05
-.218E+03 0.104E+03 0.512E+02 0.220E+03 -.106E+03 -.527E+02 -.193E+01 0.231E+01 0.146E+01 -.538E-04 -.122E-03 0.341E-04
0.463E+02 0.107E+03 0.915E+02 -.481E+02 -.108E+03 -.932E+02 0.176E+01 0.520E+00 0.167E+01 0.534E-04 0.103E-03 0.154E-03
0.649E+02 0.117E+03 -.105E+03 -.663E+02 -.118E+03 0.107E+03 0.148E+01 0.139E+00 -.182E+01 0.137E-03 -.234E-04 -.137E-03
-.789E+02 -.650E+02 0.263E+03 0.115E+03 0.623E+02 -.273E+03 -.360E+02 0.269E+01 0.104E+02 -.213E-04 -.364E-04 -.176E-04
0.855E+02 -.559E+02 -.103E+03 -.924E+02 0.531E+02 0.121E+03 0.686E+01 0.283E+01 -.177E+02 -.308E-04 -.269E-04 0.804E-04
0.699E+02 -.111E+03 0.243E+03 -.360E+02 0.103E+03 -.242E+03 -.338E+02 0.867E+01 -.172E+01 -.588E-04 -.551E-04 -.500E-04
0.239E+03 -.228E+03 -.519E+02 -.223E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.857E+01 -.656E-04 -.731E-04 0.111E-03
-.461E+02 0.155E+02 0.301E+03 0.305E+02 -.441E+02 -.319E+03 0.155E+02 0.287E+02 0.184E+02 0.110E-03 -.386E-04 -.131E-03
-.223E+03 0.476E+02 -.829E+02 0.228E+03 -.462E+02 0.976E+02 -.501E+01 -.135E+01 -.147E+02 0.779E-04 -.169E-03 -.169E-05
-.910E+02 -.123E+03 0.253E+03 0.803E+02 0.906E+02 -.258E+03 0.108E+02 0.327E+02 0.557E+01 0.454E-04 -.711E-04 -.110E-03
-.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.412E+01 -.264E+02 0.139E+02 0.233E+02 -.374E-04 -.880E-04 0.492E-04
0.940E+01 0.523E+02 -.101E+02 -.979E+01 -.537E+02 0.110E+02 0.273E+00 0.134E+01 -.879E+00 -.216E-03 -.901E-04 0.151E-03
0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.106E+01 0.153E+02 -.323E+01 -.564E-04 -.372E-04 0.736E-04
0.451E+02 -.123E+03 0.858E+02 -.602E+02 0.124E+03 -.919E+02 0.149E+02 -.934E+00 0.602E+01 0.142E-03 0.625E-04 0.476E-04
-.523E+02 0.136E+03 0.805E+00 0.512E+02 -.137E+03 -.454E+00 0.107E+01 0.730E+00 -.409E+00 0.960E-04 -.985E-04 0.597E-04
-.766E+02 0.822E+02 -.215E+03 0.633E+02 -.875E+02 0.221E+03 0.133E+02 0.530E+01 -.569E+01 -.681E-06 -.301E-04 -.126E-03
-.775E+02 0.187E+03 0.103E+03 0.636E+02 -.189E+03 -.109E+03 0.139E+02 0.135E+01 0.609E+01 0.472E-05 0.149E-03 0.117E-03
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.147E-04 -.214E-05 0.273E-04
0.102E+02 -.738E+02 -.428E+02 -.903E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.782E-05 0.273E-05 0.225E-04
0.464E+02 -.463E+02 0.776E+02 -.526E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.395E+01 -.205E-04 0.555E-05 -.213E-04
0.276E+02 0.634E+02 -.495E+02 -.283E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.329E-05 -.176E-04 0.126E-04
-.350E+02 0.602E+02 0.341E+02 0.397E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.927E-05 -.238E-04 0.103E-05
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.127E-05 -.176E-04 -.409E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.159E-04 0.104E-05 -.107E-04
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.157E-04 -.268E-06 0.247E-04
0.378E+01 0.677E+02 0.278E+02 -.532E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.136E-05 -.120E-04 -.689E-05
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 -.109E-04 -.419E-05 -.182E-04
0.114E+03 0.244E+00 -.450E+02 -.121E+03 -.212E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.170E-04 -.120E-04 0.259E-04
-.957E+01 -.346E+02 0.496E+02 0.106E+02 0.355E+02 -.525E+02 -.103E+01 -.875E+00 0.287E+01 -.719E-05 0.129E-04 -.145E-04
0.105E+02 -.631E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.638E-01 -.245E+01 -.189E+01 -.119E-04 0.860E-05 0.234E-04
-.765E+01 0.407E+02 -.920E+01 0.914E+01 -.427E+02 0.108E+02 -.151E+01 0.206E+01 -.162E+01 0.205E-04 -.505E-04 0.157E-04
-.369E+01 0.235E+02 0.590E+02 0.383E+01 -.243E+02 -.622E+02 -.202E+00 0.696E+00 0.306E+01 0.155E-05 -.301E-04 -.410E-04
0.279E+02 0.604E+02 -.195E+01 -.298E+02 -.625E+02 0.706E+00 0.194E+01 0.205E+01 0.126E+01 -.300E-05 -.521E-05 0.168E-04
-.141E+02 0.446E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.123E+01 -.222E-04 -.449E-05 0.625E-05
0.875E+02 -.192E+02 -.267E+02 -.943E+02 0.214E+02 0.255E+02 0.675E+01 -.225E+01 0.113E+01 0.446E-04 -.161E-04 0.201E-04
-.173E+02 -.432E+02 -.797E+02 0.207E+02 0.475E+02 0.845E+02 -.339E+01 -.422E+01 -.474E+01 -.349E-04 -.263E-04 -.288E-04
-.376E+02 -.371E+02 0.696E+02 0.428E+02 0.391E+02 -.743E+02 -.527E+01 -.207E+01 0.443E+01 0.416E-04 0.261E-04 -.405E-04
0.103E+02 -.551E+02 -.595E+02 -.952E+01 0.584E+02 0.658E+02 -.117E+01 -.322E+01 -.638E+01 0.297E-05 0.347E-04 0.437E-04
-.223E+02 -.113E+02 -.863E+02 0.217E+02 0.114E+02 0.916E+02 0.587E+00 -.930E-01 -.523E+01 0.494E-07 0.173E-05 0.207E-04
-.958E+02 0.157E+02 -.775E+01 0.101E+03 -.175E+02 0.691E+01 -.492E+01 0.185E+01 0.850E+00 0.575E-05 -.934E-05 -.217E-05
-.387E+02 -.633E+02 0.759E+02 0.417E+02 0.700E+02 -.788E+02 -.302E+01 -.680E+01 0.289E+01 0.634E-05 -.172E-04 -.182E-04
0.118E+02 -.567E+01 -.850E+02 -.119E+02 0.468E+01 0.906E+02 0.265E+00 0.112E+01 -.535E+01 0.777E-05 0.555E-05 0.438E-04
0.290E+02 0.258E+02 -.907E+00 -.319E+02 -.300E+02 -.142E+01 0.306E+01 0.401E+01 0.239E+01 0.265E-04 -.142E-04 0.202E-04
0.376E+02 -.702E+02 -.112E+02 -.399E+02 0.749E+02 0.103E+02 0.230E+01 -.471E+01 0.945E+00 0.518E-05 0.307E-04 0.208E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 -.240E-05 -.642E-05 0.101E-04
0.332E+01 -.364E+02 -.737E+02 -.309E+01 0.370E+02 0.790E+02 -.229E+00 -.559E+00 -.532E+01 -.129E-05 -.739E-05 0.458E-04
0.612E+02 -.166E+02 -.287E+00 -.659E+02 0.143E+02 -.817E+00 0.474E+01 0.232E+01 0.111E+01 -.146E-04 -.145E-04 0.116E-04
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.957E+02 -.921E+02 -.206E+01 -.627E+01 0.504E+01 0.450E-05 -.148E-04 -.269E-04
-.383E+02 -.906E+02 -.711E+02 0.386E+02 0.967E+02 0.768E+02 -.346E+00 -.605E+01 -.569E+01 -.586E-05 -.283E-05 0.323E-04
-.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.727E+00 0.156E+00 0.298E+01 0.865E-05 -.110E-04 0.969E-05
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.838E+00 -.171E+01 -.745E-05 -.156E-04 -.588E-05
0.358E+02 0.467E+02 0.986E+00 -.384E+02 -.480E+02 -.337E-02 0.263E+01 0.133E+01 -.983E+00 0.149E-04 0.475E-05 0.730E-05
0.508E+01 0.303E+01 0.543E+02 -.562E+01 -.125E+01 -.568E+02 0.545E+00 -.178E+01 0.248E+01 0.154E-04 -.794E-05 0.220E-04
0.324E+02 -.662E+00 -.312E+02 -.347E+02 0.269E+01 0.315E+02 0.232E+01 -.202E+01 -.213E+00 0.346E-04 -.195E-04 -.646E-06
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.109E+01 0.286E+01 -.406E+00 0.260E-04 0.150E-04 -.244E-04
-.303E+02 -.574E+02 -.565E+02 0.316E+02 0.642E+02 0.582E+02 -.131E+01 -.684E+01 -.170E+01 0.248E-05 -.377E-05 -.179E-04
-.773E+02 0.578E+02 -.457E+02 0.829E+02 -.619E+02 0.471E+02 -.565E+01 0.413E+01 -.150E+01 0.333E-05 0.580E-07 -.308E-04
-.715E+02 0.122E+02 0.652E+02 0.767E+02 -.106E+02 -.700E+02 -.517E+01 -.155E+01 0.477E+01 0.343E-04 0.360E-04 -.370E-05
-.362E+02 0.840E+02 -.329E+02 0.382E+02 -.894E+02 0.372E+02 -.195E+01 0.539E+01 -.434E+01 0.108E-04 0.290E-05 0.431E-04
-----------------------------------------------------------------------------------------------
0.371E+02 -.578E+02 -.317E+02 -.568E-12 0.199E-12 -.568E-13 -.371E+02 0.578E+02 0.317E+02 0.974E-04 -.117E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54467 10.52643 4.96544 0.007872 -0.002662 -0.002917
8.10449 7.92326 4.23279 -0.000059 -0.003637 0.005654
4.19841 9.10185 3.48450 -0.000099 -0.000789 -0.001851
19.26769 12.79226 7.22350 0.152066 0.064421 0.008789
16.42374 11.65547 7.28793 0.020120 -0.030357 0.144580
17.76264 15.53220 7.22295 -0.000194 -0.004763 0.000539
8.16329 9.78714 4.33890 0.000921 -0.004117 -0.009334
5.14437 10.69635 3.75042 -0.001168 -0.002329 -0.000242
10.90739 10.77032 5.47811 -0.036930 0.034386 -0.013605
13.55392 9.46465 5.47117 0.055539 0.073952 -0.046082
11.33518 8.42899 7.34939 -0.012365 -0.067082 -0.005956
18.09694 11.51892 6.51428 0.184124 0.049401 0.023843
19.19044 14.52301 6.55191 0.003733 0.031196 -0.020411
18.98423 8.45991 6.45253 0.038409 -0.017149 -0.003569
17.04224 6.42912 5.39615 -0.056035 0.076578 -0.001386
16.88207 7.35106 8.31683 0.087100 -0.007561 0.135392
8.54097 10.44812 2.87122 -0.003290 -0.011411 -0.010993
9.36257 10.19363 5.40220 -0.029155 0.005739 -0.001617
5.87948 11.21405 2.33668 -0.001656 0.008461 0.001159
4.08405 11.91774 4.15489 -0.003858 0.005399 0.006911
17.99750 11.68093 4.86620 -0.038843 0.034434 0.095869
18.66808 10.01838 6.86961 0.047882 -0.017577 -0.005461
19.05955 14.30737 4.89444 0.004271 -0.001150 0.002348
20.61759 15.35090 6.78669 0.013477 0.015225 -0.006908
11.94255 9.50992 6.10622 -0.114414 -0.052026 0.005113
10.46334 9.18398 8.62754 -0.013824 -0.000553 0.023508
14.15221 11.08553 5.51650 -0.209816 0.094839 -0.129227
17.62587 7.41771 6.72475 -0.017080 -0.026729 -0.057057
17.94319 7.72601 9.62186 0.015390 0.004526 -0.012419
18.08858 5.17728 4.83434 -0.006136 -0.015997 -0.010279
6.19711 9.95389 5.84264 -0.002548 0.001734 -0.000903
6.78076 11.54279 5.32807 0.001354 0.003719 -0.001957
7.77539 10.85059 2.40994 -0.000087 0.000250 -0.004300
7.94981 7.46326 5.22021 -0.002350 -0.005360 0.004967
9.05600 7.54220 3.83153 0.000035 -0.000204 0.001180
7.30122 7.58084 3.56255 0.000370 0.004115 0.000689
3.40287 9.22553 2.73362 0.000979 0.001504 0.000625
3.73221 8.74680 4.41728 0.000757 0.004837 -0.002053
4.87063 8.30568 3.13022 -0.002384 -0.001450 0.001066
5.32435 11.67473 1.68803 -0.005971 0.004386 -0.002694
3.23250 11.67121 4.54575 -0.006373 -0.009671 0.006065
11.39823 11.17003 4.13134 -0.007063 -0.005586 -0.014401
10.87368 11.94655 6.39442 0.007287 0.003662 0.009058
14.30350 8.44319 6.27572 -0.012925 0.066023 -0.049112
13.64666 9.12669 4.03152 -0.057792 -0.181035 -0.187962
10.39423 7.44540 6.74131 -0.008435 -0.010757 0.009235
12.52217 7.74364 7.93349 -0.000059 0.003838 -0.000767
9.51593 9.51398 8.46214 -0.028573 0.007165 -0.002986
10.94379 9.79190 9.28609 0.005666 0.018336 0.023456
14.90952 11.36873 4.89562 -0.060712 -0.087153 -0.205886
14.32297 11.52535 6.41791 -0.417978 0.034875 -0.085958
19.13645 12.82039 8.31896 0.011762 -0.007773 -0.012317
20.28667 12.41632 7.03787 0.126985 0.038173 0.008334
18.37518 12.52492 4.53503 -0.038147 -0.033101 0.014216
16.38623 11.44408 8.35992 0.213051 0.126062 0.253260
15.81764 10.87941 6.81586 0.138188 -0.163033 0.066622
15.94634 12.62722 7.08778 0.063568 0.018620 0.073124
17.73974 16.54074 6.78170 0.004981 -0.004383 0.000567
17.82396 15.64281 8.31707 0.000945 0.002159 -0.000409
16.80030 15.04959 6.99487 0.000065 0.002754 0.002450
19.30134 15.05547 4.32552 -0.002278 -0.006773 -0.000694
20.62881 16.05151 7.45603 -0.000344 0.008242 0.002048
19.33131 8.36067 5.00080 -0.004849 0.001598 0.009746
20.16090 8.05496 7.27404 0.005432 0.000287 0.002015
15.78654 5.79400 5.88937 0.011083 -0.006439 0.000578
16.79372 7.29030 4.20400 0.008254 -0.014096 0.013767
15.77053 8.33955 8.41964 -0.008860 0.007733 0.011703
16.36906 5.96194 8.49823 -0.002744 0.001661 -0.013259
18.13861 8.69827 9.85083 -0.013722 -0.043891 -0.015193
18.75371 7.14374 9.82331 -0.036624 0.023044 -0.014271
18.82742 5.40082 4.17279 0.021470 -0.000568 -0.023001
18.37509 4.42390 5.45416 0.012610 -0.036167 0.008956
-----------------------------------------------------------------------------------
total drift: -0.046684 -0.012475 -0.013401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1572531470 eV
energy without entropy= -383.2077056100 energy(sigma->0) = -383.17407063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.499 0.013 2.185
5 0.676 1.524 0.018 2.218
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.681 0.993 0.242 1.915
11 0.679 0.983 0.237 1.900
12 0.667 0.970 0.342 1.978
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.680 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.200 0.006 3.180
26 0.963 2.237 0.014 3.214
27 0.971 2.231 0.015 3.217
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.214
30 0.964 2.235 0.014 3.213
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 0.155
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.163 0.003 0.000 0.166
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.83 3.04 91.99
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 732.822
User time (sec): 652.520
System time (sec): 80.301
Elapsed time (sec): 733.854
Maximum memory used (kb): 1305064.
Average memory used (kb): N/A
Minor page faults: 376563
Major page faults: 0
Voluntary context switches: 13706