iterations/neb0_image09_iter34_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 05:15:18
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 0.225 0.525 0.342- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.277 0.395 0.294- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.147 0.454 0.244- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.644 0.470- 53 1.10 52 1.11 12 1.81 13 1.86
5 0.554 0.586 0.501- 55 1.12 57 1.12 56 1.16 12 1.85
6 0.585 0.777 0.470- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.279 0.488 0.300- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.375- 42 1.48 43 1.51 18 1.65 25 1.75
10 0.451 0.467 0.359- 45 1.48 44 1.51 25 1.71 27 1.85
11 0.384 0.419 0.502- 46 1.50 47 1.50 26 1.73 25 1.76
12 0.605 0.581 0.432- 22 1.65 21 1.67 4 1.81 5 1.85
13 0.634 0.729 0.424- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.627 0.424 0.419- 64 1.49 63 1.50 22 1.63 28 1.74
15 0.561 0.323 0.349- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.556 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.292 0.520 0.202- 33 0.98 7 1.65
18 0.317 0.510 0.373- 9 1.65 7 1.65
19 0.203 0.560 0.167- 40 0.97 8 1.68
20 0.143 0.594 0.289- 41 0.97 8 1.67
21 0.591 0.587 0.325- 54 0.98 12 1.67
22 0.619 0.502 0.446- 14 1.63 12 1.65
23 0.629 0.717 0.314- 61 0.97 13 1.68
24 0.681 0.772 0.439- 62 0.97 13 1.66
25 0.402 0.471 0.415- 10 1.71 9 1.75 11 1.76
26 0.355 0.458 0.588- 49 1.02 48 1.02 11 1.73
27 0.456 0.559 0.343- 51 1.04 50 1.13 10 1.85
28 0.580 0.372 0.437- 14 1.74 15 1.76 16 1.77
29 0.592 0.387 0.630- 70 1.01 69 1.02 16 1.72
30 0.596 0.260 0.311- 72 1.02 71 1.02 15 1.73
31 0.214 0.496 0.401- 1 1.10
32 0.233 0.576 0.366- 1 1.11
33 0.266 0.541 0.172- 17 0.98
34 0.272 0.372 0.359- 2 1.10
35 0.309 0.376 0.267- 2 1.10
36 0.250 0.378 0.249- 2 1.10
37 0.120 0.460 0.194- 3 1.10
38 0.131 0.436 0.306- 3 1.10
39 0.169 0.414 0.220- 3 1.10
40 0.184 0.583 0.124- 19 0.97
41 0.115 0.582 0.315- 20 0.97
42 0.385 0.556 0.285- 9 1.48
43 0.370 0.596 0.438- 9 1.51
44 0.483 0.430 0.421- 10 1.51
45 0.459 0.441 0.268- 10 1.48
46 0.352 0.368 0.463- 11 1.50
47 0.424 0.386 0.540- 11 1.50
48 0.324 0.475 0.576- 26 1.02
49 0.372 0.489 0.631- 26 1.02
50 0.492 0.565 0.323- 27 1.13
51 0.446 0.583 0.402- 27 1.04
52 0.634 0.643 0.541- 4 1.11
53 0.679 0.628 0.461- 4 1.10
54 0.603 0.626 0.293- 21 0.98
55 0.553 0.585 0.576- 5 1.12
56 0.548 0.533 0.474- 5 1.16
57 0.531 0.625 0.472- 5 1.12
58 0.584 0.828 0.440- 6 1.10
59 0.587 0.783 0.543- 6 1.10
60 0.553 0.754 0.455- 6 1.10
61 0.636 0.754 0.276- 23 0.97
62 0.681 0.806 0.486- 24 0.97
63 0.637 0.419 0.321- 14 1.50
64 0.666 0.403 0.474- 14 1.49
65 0.519 0.291 0.381- 15 1.49
66 0.553 0.366 0.269- 15 1.49
67 0.520 0.418 0.555- 16 1.49
68 0.539 0.299 0.555- 16 1.49
69 0.598 0.436 0.646- 29 1.02
70 0.619 0.358 0.645- 29 1.01
71 0.620 0.271 0.266- 30 1.02
72 0.605 0.222 0.352- 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)
0.224994350 0.525088230 0.342168300
0.277215370 0.394806020 0.293783450
0.147006950 0.453793290 0.243585420
0.643873870 0.643650190 0.470398500
0.554079650 0.586418100 0.501341600
0.585262880 0.777369280 0.469990350
0.278589000 0.487980930 0.300245410
0.178480730 0.533536500 0.261374870
0.368995840 0.537082790 0.375348660
0.451157290 0.467055880 0.358930080
0.383698820 0.418709210 0.502196580
0.604997570 0.580777270 0.431879990
0.634351430 0.729043410 0.424486620
0.626500930 0.423575910 0.418948980
0.561112170 0.322604710 0.348665810
0.556334340 0.368319010 0.544518410
0.291526840 0.520452850 0.202231230
0.317199180 0.509930740 0.372744030
0.203013950 0.560040810 0.167388720
0.143046970 0.594323040 0.288733090
0.590764460 0.587421600 0.324545250
0.619030490 0.501963320 0.445907960
0.628766620 0.716720740 0.314486470
0.681138580 0.772291040 0.439368180
0.401552580 0.470827550 0.415098030
0.355359130 0.457602220 0.588100900
0.455698380 0.558677500 0.342853190
0.580498030 0.372165410 0.437150170
0.592130640 0.387028930 0.630159010
0.595889610 0.260038460 0.310645890
0.213624960 0.496434400 0.400750450
0.233173430 0.575830320 0.366329500
0.266195790 0.541260870 0.171761060
0.272005680 0.371718210 0.359499080
0.308904570 0.375690150 0.267047530
0.250452080 0.377826410 0.249040520
0.120463220 0.460070820 0.193574220
0.131439700 0.436219570 0.305850960
0.169322980 0.413837110 0.220086040
0.184361870 0.582615410 0.124020700
0.114750060 0.581790270 0.314838860
0.384849560 0.556496000 0.285263350
0.369889280 0.596057190 0.437873760
0.482616780 0.430463290 0.421036070
0.458709880 0.440631800 0.268368430
0.352367550 0.368239720 0.462735510
0.424380050 0.385600500 0.540290750
0.323894750 0.474563370 0.576140110
0.371626050 0.488575850 0.631115090
0.491799920 0.565130520 0.323264210
0.446376320 0.582517990 0.401547300
0.633514040 0.642600690 0.541430700
0.678713280 0.627714720 0.460636290
0.603004250 0.625815590 0.292767410
0.552697850 0.585188320 0.575754220
0.547736180 0.532771660 0.474231100
0.530828080 0.624735980 0.472406810
0.584444940 0.827899990 0.440497990
0.587207990 0.783348860 0.542887900
0.552991530 0.753705780 0.454796300
0.636159290 0.754010110 0.275906490
0.680820490 0.805505250 0.486332140
0.637398110 0.418786410 0.321277920
0.665641860 0.403130290 0.473911560
0.519254990 0.290726830 0.381296450
0.552737140 0.365909820 0.269221570
0.519899410 0.418137280 0.554891460
0.538653290 0.298944910 0.555262610
0.597631090 0.435857670 0.645834850
0.619060690 0.358334080 0.644772040
0.620475070 0.271203000 0.266464820
0.605337160 0.222111080 0.351518790
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)
0.22499435 0.52508823 0.34216830
0.27721537 0.39480602 0.29378345
0.14700695 0.45379329 0.24358542
0.64387387 0.64365019 0.47039850
0.55407965 0.58641810 0.50134160
0.58526288 0.77736928 0.46999035
0.27858900 0.48798093 0.30024541
0.17848073 0.53353650 0.26137487
0.36899584 0.53708279 0.37534866
0.45115729 0.46705588 0.35893008
0.38369882 0.41870921 0.50219658
0.60499757 0.58077727 0.43187999
0.63435143 0.72904341 0.42448662
0.62650093 0.42357591 0.41894898
0.56111217 0.32260471 0.34866581
0.55633434 0.36831901 0.54451841
0.29152684 0.52045285 0.20223123
0.31719918 0.50993074 0.37274403
0.20301395 0.56004081 0.16738872
0.14304697 0.59432304 0.28873309
0.59076446 0.58742160 0.32454525
0.61903049 0.50196332 0.44590796
0.62876662 0.71672074 0.31448647
0.68113858 0.77229104 0.43936818
0.40155258 0.47082755 0.41509803
0.35535913 0.45760222 0.58810090
0.45569838 0.55867750 0.34285319
0.58049803 0.37216541 0.43715017
0.59213064 0.38702893 0.63015901
0.59588961 0.26003846 0.31064589
0.21362496 0.49643440 0.40075045
0.23317343 0.57583032 0.36632950
0.26619579 0.54126087 0.17176106
0.27200568 0.37171821 0.35949908
0.30890457 0.37569015 0.26704753
0.25045208 0.37782641 0.24904052
0.12046322 0.46007082 0.19357422
0.13143970 0.43621957 0.30585096
0.16932298 0.41383711 0.22008604
0.18436187 0.58261541 0.12402070
0.11475006 0.58179027 0.31483886
0.38484956 0.55649600 0.28526335
0.36988928 0.59605719 0.43787376
0.48261678 0.43046329 0.42103607
0.45870988 0.44063180 0.26836843
0.35236755 0.36823972 0.46273551
0.42438005 0.38560050 0.54029075
0.32389475 0.47456337 0.57614011
0.37162605 0.48857585 0.63111509
0.49179992 0.56513052 0.32326421
0.44637632 0.58251799 0.40154730
0.63351404 0.64260069 0.54143070
0.67871328 0.62771472 0.46063629
0.60300425 0.62581559 0.29276741
0.55269785 0.58518832 0.57575422
0.54773618 0.53277166 0.47423110
0.53082808 0.62473598 0.47240681
0.58444494 0.82789999 0.44049799
0.58720799 0.78334886 0.54288790
0.55299153 0.75370578 0.45479630
0.63615929 0.75401011 0.27590649
0.68082049 0.80550525 0.48633214
0.63739811 0.41878641 0.32127792
0.66564186 0.40313029 0.47391156
0.51925499 0.29072683 0.38129645
0.55273714 0.36590982 0.26922157
0.51989941 0.41813728 0.55489146
0.53865329 0.29894491 0.55526261
0.59763109 0.43585767 0.64583485
0.61906069 0.35833408 0.64477204
0.62047507 0.27120300 0.26646482
0.60533716 0.22211108 0.35151879
position of ions in cartesian coordinates (Angst):
6.74983050 10.50176460 5.13252450
8.31646110 7.89612040 4.40675175
4.41020850 9.07586580 3.65378130
19.31621610 12.87300380 7.05597750
16.62238950 11.72836200 7.52012400
17.55788640 15.54738560 7.04985525
8.35767000 9.75961860 4.50368115
5.35442190 10.67073000 3.92062305
11.06987520 10.74165580 5.63022990
13.53471870 9.34111760 5.38395120
11.51096460 8.37418420 7.53294870
18.14992710 11.61554540 6.47819985
19.03054290 14.58086820 6.36729930
18.79502790 8.47151820 6.28423470
16.83336510 6.45209420 5.22998715
16.69003020 7.36638020 8.16777615
8.74580520 10.40905700 3.03346845
9.51597540 10.19861480 5.59116045
6.09041850 11.20081620 2.51083080
4.29140910 11.88646080 4.33099635
17.72293380 11.74843200 4.86817875
18.57091470 10.03926640 6.68861940
18.86299860 14.33441480 4.71729705
20.43415740 15.44582080 6.59052270
12.04657740 9.41655100 6.22647045
10.66077390 9.15204440 8.82151350
13.67095140 11.17355000 5.14279785
17.41494090 7.44330820 6.55725255
17.76391920 7.74057860 9.45238515
17.87668830 5.20076920 4.65968835
6.40874880 9.92868800 6.01125675
6.99520290 11.51660640 5.49494250
7.98587370 10.82521740 2.57641590
8.16017040 7.43436420 5.39248620
9.26713710 7.51380300 4.00571295
7.51356240 7.55652820 3.73560780
3.61389660 9.20141640 2.90361330
3.94319100 8.72439140 4.58776440
5.07968940 8.27674220 3.30129060
5.53085610 11.65230820 1.86031050
3.44250180 11.63580540 4.72258290
11.54548680 11.12992000 4.27895025
11.09667840 11.92114380 6.56810640
14.47850340 8.60926580 6.31554105
13.76129640 8.81263600 4.02552645
10.57102650 7.36479440 6.94103265
12.73140150 7.71201000 8.10436125
9.71684250 9.49126740 8.64210165
11.14878150 9.77151700 9.46672635
14.75399760 11.30261040 4.84896315
13.39128960 11.65035980 6.02320950
19.00542120 12.85201380 8.12146050
20.36139840 12.55429440 6.90954435
18.09012750 12.51631180 4.39151115
16.58093550 11.70376640 8.63631330
16.43208540 10.65543320 7.11346650
15.92484240 12.49471960 7.08610215
17.53334820 16.55799980 6.60746985
17.61623970 15.66697720 8.14331850
16.58974590 15.07411560 6.82194450
19.08477870 15.08020220 4.13859735
20.42461470 16.11010500 7.29498210
19.12194330 8.37572820 4.81916880
19.96925580 8.06260580 7.10867340
15.57764970 5.81453660 5.71944675
16.58211420 7.31819640 4.03832355
15.59698230 8.36274560 8.32337190
16.15959870 5.97889820 8.32893915
17.92893270 8.71715340 9.68752275
18.57182070 7.16668160 9.67158060
18.61425210 5.42406000 3.99697230
18.16011480 4.44222160 5.27278185
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2399
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) : 0.1444950E+04 (-0.4422664E+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 = 15465.47277131
-Hartree energ DENC = -20987.86142336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15811647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02656020
eigenvalues EBANDS = -1102.69554806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1444.95042875 eV
energy without entropy = 1444.92386855 energy(sigma->0) = 1444.94157535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1206407E+04 (-0.1132566E+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 = 15465.47277131
-Hartree energ DENC = -20987.86142336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15811647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01358360
eigenvalues EBANDS = -2309.06280602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.54302700 eV
energy without entropy = 238.55661060 energy(sigma->0) = 238.54755486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5984845E+03 (-0.5933021E+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 = 15465.47277131
-Hartree energ DENC = -20987.86142336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15811647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02949265
eigenvalues EBANDS = -2907.59036442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.94145515 eV
energy without entropy = -359.97094781 energy(sigma->0) = -359.95128604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7081260E+02 (-0.7058634E+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 = 15465.47277131
-Hartree energ DENC = -20987.86142336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15811647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01252527
eigenvalues EBANDS = -2978.38599517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.75405329 eV
energy without entropy = -430.76657855 energy(sigma->0) = -430.75822838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1603038E+01 (-0.1599357E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2480397 magnetization
Broyden mixing:
rms(total) = 0.42438E+01 rms(broyden)= 0.42414E+01
rms(prec ) = 0.44031E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -20987.86142336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15811647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01251629
eigenvalues EBANDS = -2979.98902415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.35709125 eV
energy without entropy = -432.36960754 energy(sigma->0) = -432.36126334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4526531E+02 (-0.1480846E+02)
number of electron 184.0000011 magnetization
augmentation part 6.3434142 magnetization
Broyden mixing:
rms(total) = 0.20725E+01 rms(broyden)= 0.20717E+01
rms(prec ) = 0.21101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21414.29179493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19769320
PAW double counting = 10105.96594492 -9960.42997301
entropy T*S EENTRO = 0.04084790
eigenvalues EBANDS = -2528.28897334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09177834 eV
energy without entropy = -387.13262624 energy(sigma->0) = -387.10539431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3358282E+01 (-0.1275044E+01)
number of electron 184.0000012 magnetization
augmentation part 6.0641408 magnetization
Broyden mixing:
rms(total) = 0.10346E+01 rms(broyden)= 0.10344E+01
rms(prec ) = 0.10601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.2818 1.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21553.11232839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.11429699
PAW double counting = 14948.18962447 -14803.33858938
entropy T*S EENTRO = 0.02666611
eigenvalues EBANDS = -2393.32764262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73349591 eV
energy without entropy = -383.76016203 energy(sigma->0) = -383.74238462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1456613E+01 (-0.1977972E+00)
number of electron 184.0000011 magnetization
augmentation part 6.1555485 magnetization
Broyden mixing:
rms(total) = 0.42912E+00 rms(broyden)= 0.42908E+00
rms(prec ) = 0.44773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2778 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21628.35626998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.05883356
PAW double counting = 17151.73572240 -17007.09272303
entropy T*S EENTRO = 0.03509266
eigenvalues EBANDS = -2320.37201540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27688286 eV
energy without entropy = -382.31197553 energy(sigma->0) = -382.28858042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5701397E+00 (-0.6440327E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1301286 magnetization
Broyden mixing:
rms(total) = 0.10159E+00 rms(broyden)= 0.10148E+00
rms(prec ) = 0.12266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
2.2919 1.0080 1.0080 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21712.59732221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18811886
PAW double counting = 18844.42101378 -18700.07275181
entropy T*S EENTRO = 0.04781977
eigenvalues EBANDS = -2239.40809845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.70674315 eV
energy without entropy = -381.75456292 energy(sigma->0) = -381.72268307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5167768E-01 (-0.2719737E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1161556 magnetization
Broyden mixing:
rms(total) = 0.82913E-01 rms(broyden)= 0.82828E-01
rms(prec ) = 0.99862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.3011 1.2344 0.8402 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21734.03101115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72627145
PAW double counting = 18903.11032093 -18758.72554167
entropy T*S EENTRO = 0.03637951
eigenvalues EBANDS = -2218.48596146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.65506547 eV
energy without entropy = -381.69144499 energy(sigma->0) = -381.66719198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1530195E-01 (-0.1139591E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1177703 magnetization
Broyden mixing:
rms(total) = 0.61652E-01 rms(broyden)= 0.61585E-01
rms(prec ) = 0.77754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.1650 1.6977 1.0564 1.0564 0.6944 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21743.54001100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88851949
PAW double counting = 18913.25581936 -18768.83888815
entropy T*S EENTRO = 0.03302687
eigenvalues EBANDS = -2209.15270701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63976352 eV
energy without entropy = -381.67279040 energy(sigma->0) = -381.65077248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2930992E-01 (-0.2110162E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1177098 magnetization
Broyden mixing:
rms(total) = 0.37906E-01 rms(broyden)= 0.37891E-01
rms(prec ) = 0.53341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.3854 2.3854 1.0928 1.0928 0.8328 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21759.09391825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12395688
PAW double counting = 18887.06531559 -18742.59757886
entropy T*S EENTRO = 0.04427955
eigenvalues EBANDS = -2193.86698542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61045360 eV
energy without entropy = -381.65473315 energy(sigma->0) = -381.62521345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7835866E-02 (-0.1393529E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1107966 magnetization
Broyden mixing:
rms(total) = 0.96554E-01 rms(broyden)= 0.96388E-01
rms(prec ) = 0.10827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.4738 2.4738 1.0996 1.0996 0.9127 0.9127 0.5270 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21783.15257978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51712779
PAW double counting = 18876.75102327 -18732.23599107
entropy T*S EENTRO = 0.04910337
eigenvalues EBANDS = -2170.24577822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.60261773 eV
energy without entropy = -381.65172110 energy(sigma->0) = -381.61898552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1084513E-01 (-0.1231797E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1147334 magnetization
Broyden mixing:
rms(total) = 0.33051E-01 rms(broyden)= 0.32633E-01
rms(prec ) = 0.40437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.6139 2.6139 1.0856 1.0856 0.7984 0.7984 0.6182 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21789.17616984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59776567
PAW double counting = 18874.71139417 -18730.18609580
entropy T*S EENTRO = 0.05079699
eigenvalues EBANDS = -2164.30394070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59177260 eV
energy without entropy = -381.64256959 energy(sigma->0) = -381.60870493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2047939E-02 (-0.8706206E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1142734 magnetization
Broyden mixing:
rms(total) = 0.24186E-01 rms(broyden)= 0.24156E-01
rms(prec ) = 0.31259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
3.0002 2.5947 1.2001 1.2001 1.0133 1.0133 0.8285 0.8285 0.4565 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21795.01487734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65885236
PAW double counting = 18865.02504189 -18720.48849483
entropy T*S EENTRO = 0.04982944
eigenvalues EBANDS = -2158.53864897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59382054 eV
energy without entropy = -381.64364998 energy(sigma->0) = -381.61043035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8389451E-02 (-0.4863627E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1137492 magnetization
Broyden mixing:
rms(total) = 0.28720E-01 rms(broyden)= 0.28710E-01
rms(prec ) = 0.33636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
3.6097 2.5147 1.5369 1.2707 0.9537 0.9537 0.9164 0.7449 0.7449 0.4986
0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21806.03382826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76415912
PAW double counting = 18850.73499897 -18706.18833727
entropy T*S EENTRO = 0.05200502
eigenvalues EBANDS = -2147.64568447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.60220999 eV
energy without entropy = -381.65421501 energy(sigma->0) = -381.61954500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7979556E-02 (-0.4365379E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1122898 magnetization
Broyden mixing:
rms(total) = 0.22696E-01 rms(broyden)= 0.22690E-01
rms(prec ) = 0.26156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
3.9782 2.5132 1.7116 1.2597 0.9299 0.9299 0.9042 0.9042 0.7665 0.7665
0.4749 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21814.50717944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83066452
PAW double counting = 18839.61610878 -18695.06557798
entropy T*S EENTRO = 0.05424266
eigenvalues EBANDS = -2139.25292500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61018955 eV
energy without entropy = -381.66443221 energy(sigma->0) = -381.62827044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5402904E-02 (-0.2602298E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1119819 magnetization
Broyden mixing:
rms(total) = 0.10254E-01 rms(broyden)= 0.10177E-01
rms(prec ) = 0.12775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
3.9475 2.5065 1.7273 1.2203 0.9253 0.9253 0.8460 0.8460 0.7379 0.7379
0.4660 0.4660 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21818.16439316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84523932
PAW double counting = 18834.26202819 -18689.70888666
entropy T*S EENTRO = 0.05557991
eigenvalues EBANDS = -2135.61963697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61559245 eV
energy without entropy = -381.67117236 energy(sigma->0) = -381.63411909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1863159E-02 (-0.4662911E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1122084 magnetization
Broyden mixing:
rms(total) = 0.10158E-01 rms(broyden)= 0.10155E-01
rms(prec ) = 0.12871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
4.0636 2.5031 1.7825 0.9009 0.9009 1.2668 0.9590 0.9590 0.8746 0.8746
0.7731 0.7731 0.4792 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21818.48873219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84618091
PAW double counting = 18837.27520356 -18692.72276409
entropy T*S EENTRO = 0.05631597
eigenvalues EBANDS = -2135.29813668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61745561 eV
energy without entropy = -381.67377158 energy(sigma->0) = -381.63622760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.2045762E-02 (-0.1834261E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1122047 magnetization
Broyden mixing:
rms(total) = 0.94002E-02 rms(broyden)= 0.93986E-02
rms(prec ) = 0.12009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
4.0702 2.5431 1.9288 1.9288 1.4801 1.4801 1.0483 1.0483 0.7927 0.7927
0.9330 0.7663 0.7663 0.4782 0.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21819.47614863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84938391
PAW double counting = 18839.08968960 -18694.53737408
entropy T*S EENTRO = 0.05706793
eigenvalues EBANDS = -2134.31659702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61950137 eV
energy without entropy = -381.67656930 energy(sigma->0) = -381.63852402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.1226506E-01 (-0.5394083E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1107997 magnetization
Broyden mixing:
rms(total) = 0.40865E-01 rms(broyden)= 0.40767E-01
rms(prec ) = 0.44241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
4.5289 2.5052 1.7037 1.7037 1.4108 1.4108 1.1490 1.1490 1.0207 0.7960
0.7960 0.7433 0.7433 0.4790 0.4790 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21822.08405345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84641581
PAW double counting = 18848.71434268 -18704.16259341
entropy T*S EENTRO = 0.05436661
eigenvalues EBANDS = -2131.71472158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63176643 eV
energy without entropy = -381.68613304 energy(sigma->0) = -381.64988864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9874304E-04 (-0.1933085E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1105378 magnetization
Broyden mixing:
rms(total) = 0.32212E-01 rms(broyden)= 0.32201E-01
rms(prec ) = 0.35194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
4.5541 2.5176 1.8172 1.8172 1.3126 1.3126 1.1399 1.1399 1.0351 0.7970
0.7970 0.7392 0.7392 0.4788 0.4788 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21823.45423301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85592357
PAW double counting = 18847.78664090 -18703.23444023
entropy T*S EENTRO = 0.05379217
eigenvalues EBANDS = -2130.35382799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63166769 eV
energy without entropy = -381.68545986 energy(sigma->0) = -381.64959841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1491572E-04 (-0.8479958E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1108339 magnetization
Broyden mixing:
rms(total) = 0.19267E-01 rms(broyden)= 0.19249E-01
rms(prec ) = 0.21092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
5.9508 2.8343 2.2212 1.5714 1.1664 1.1664 1.1660 1.1660 0.9332 0.9332
0.7560 0.7560 0.6715 0.6715 0.4779 0.4779 0.5988 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21823.65048183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85544789
PAW double counting = 18846.30332393 -18701.75074908
entropy T*S EENTRO = 0.05449403
eigenvalues EBANDS = -2130.15816462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63165277 eV
energy without entropy = -381.68614680 energy(sigma->0) = -381.64981745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2974410E-02 (-0.5046385E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1110170 magnetization
Broyden mixing:
rms(total) = 0.10543E-01 rms(broyden)= 0.10523E-01
rms(prec ) = 0.11605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
6.2492 2.9726 2.3178 1.7305 1.1678 1.1678 1.0804 1.0804 0.9501 0.9501
0.9058 0.7459 0.7459 0.7364 0.7364 0.4781 0.4781 0.5405 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21825.39944701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85881279
PAW double counting = 18842.80304125 -18698.24942562
entropy T*S EENTRO = 0.05516790
eigenvalues EBANDS = -2128.41725341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63462718 eV
energy without entropy = -381.68979508 energy(sigma->0) = -381.65301648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1846255E-02 (-0.2365110E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1110068 magnetization
Broyden mixing:
rms(total) = 0.54848E-02 rms(broyden)= 0.54601E-02
rms(prec ) = 0.61422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
6.4129 3.1003 2.4512 1.2809 1.2809 1.5009 1.3154 1.3154 1.0751 1.0751
0.8894 0.7593 0.7593 0.7554 0.7554 0.7154 0.4781 0.4781 0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21825.86678301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85954022
PAW double counting = 18842.09497905 -18697.54138770
entropy T*S EENTRO = 0.05557126
eigenvalues EBANDS = -2127.95287016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63647344 eV
energy without entropy = -381.69204470 energy(sigma->0) = -381.65499719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2624487E-02 (-0.2172001E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1114423 magnetization
Broyden mixing:
rms(total) = 0.43459E-02 rms(broyden)= 0.43104E-02
rms(prec ) = 0.48367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
7.1189 3.2932 2.3747 1.8198 1.8198 1.3157 1.3157 1.1665 1.0380 1.0380
0.7723 0.7723 0.8438 0.8438 0.7854 0.7854 0.7035 0.4782 0.4782 0.5346
0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.25781762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85648176
PAW double counting = 18843.07325635 -18698.51955596
entropy T*S EENTRO = 0.05635738
eigenvalues EBANDS = -2127.56229674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63909793 eV
energy without entropy = -381.69545531 energy(sigma->0) = -381.65788372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1865816E-02 (-0.1055063E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1114930 magnetization
Broyden mixing:
rms(total) = 0.39327E-02 rms(broyden)= 0.39293E-02
rms(prec ) = 0.44071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
7.2655 3.5779 2.3745 2.3745 1.2884 1.2884 1.5301 1.1714 1.1714 1.0434
1.0434 0.9120 0.9120 0.7789 0.7789 0.7225 0.7132 0.7132 0.4781 0.4781
0.5309 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.61966506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85347155
PAW double counting = 18841.84942805 -18697.29507342
entropy T*S EENTRO = 0.05642746
eigenvalues EBANDS = -2127.20002923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64096374 eV
energy without entropy = -381.69739120 energy(sigma->0) = -381.65977289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1010702E-02 (-0.4837572E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1114587 magnetization
Broyden mixing:
rms(total) = 0.37705E-02 rms(broyden)= 0.37703E-02
rms(prec ) = 0.41908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
7.3650 3.7158 2.2576 2.2576 1.8979 1.3019 1.3019 1.2480 1.2480 1.1870
1.0740 1.0740 0.7737 0.7737 0.7209 0.7209 0.8011 0.8011 0.7224 0.4781
0.4781 0.5331 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.71333640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85210214
PAW double counting = 18842.02748311 -18697.47301830
entropy T*S EENTRO = 0.05640757
eigenvalues EBANDS = -2127.10608948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64197444 eV
energy without entropy = -381.69838202 energy(sigma->0) = -381.66077697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5679633E-03 (-0.2421086E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1113239 magnetization
Broyden mixing:
rms(total) = 0.22910E-02 rms(broyden)= 0.22889E-02
rms(prec ) = 0.25282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
8.1281 4.6803 2.6283 2.6283 1.8019 1.3167 1.3167 1.5234 1.2795 1.2795
0.9886 0.9886 0.9364 0.9364 0.7687 0.7687 0.8397 0.7340 0.7340 0.7110
0.4781 0.4781 0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.78497358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85138029
PAW double counting = 18842.52769097 -18697.97347349
entropy T*S EENTRO = 0.05620811
eigenvalues EBANDS = -2127.03385162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64254241 eV
energy without entropy = -381.69875051 energy(sigma->0) = -381.66127844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4976625E-03 (-0.5884501E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1112193 magnetization
Broyden mixing:
rms(total) = 0.62196E-03 rms(broyden)= 0.60004E-03
rms(prec ) = 0.65947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
8.1922 4.8455 2.5854 2.5854 1.3165 1.3165 1.4894 1.4894 1.5040 1.5040
1.0418 1.0418 0.8947 0.8947 0.5329 0.5329 0.7711 0.7711 0.4781 0.4781
0.8784 0.7284 0.7284 0.7570 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.86894190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85059940
PAW double counting = 18843.41368664 -18698.85959403
entropy T*S EENTRO = 0.05601417
eigenvalues EBANDS = -2126.94928126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64304007 eV
energy without entropy = -381.69905424 energy(sigma->0) = -381.66171146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5094720E-04 (-0.1142005E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1112290 magnetization
Broyden mixing:
rms(total) = 0.49718E-03 rms(broyden)= 0.49646E-03
rms(prec ) = 0.53997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
8.2718 4.9488 2.6169 2.6169 1.3131 1.3131 1.5567 1.5567 1.4295 1.4295
1.0296 1.0296 1.0494 0.5329 0.5329 0.7710 0.7710 0.8786 0.8786 0.8744
0.8744 0.7219 0.7219 0.4781 0.4781 0.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.87177679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85041769
PAW double counting = 18843.31474564 -18698.76061028
entropy T*S EENTRO = 0.05603249
eigenvalues EBANDS = -2126.94637667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64309102 eV
energy without entropy = -381.69912350 energy(sigma->0) = -381.66176851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7490034E-04 (-0.1731547E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1112450 magnetization
Broyden mixing:
rms(total) = 0.36782E-03 rms(broyden)= 0.36745E-03
rms(prec ) = 0.41048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
8.5032 5.2446 2.6711 2.6711 1.3071 1.3071 1.7541 1.7541 1.5115 1.5115
1.1804 1.1804 0.5329 0.5329 1.0570 0.9543 0.9543 0.9019 0.9019 0.7721
0.7721 0.4781 0.4781 0.7288 0.7288 0.7030 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.87689428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85030811
PAW double counting = 18843.13516533 -18698.58097065
entropy T*S EENTRO = 0.05603543
eigenvalues EBANDS = -2126.94128677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64316592 eV
energy without entropy = -381.69920135 energy(sigma->0) = -381.66184439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9049146E-04 (-0.2910259E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1112468 magnetization
Broyden mixing:
rms(total) = 0.50569E-03 rms(broyden)= 0.50516E-03
rms(prec ) = 0.55906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
8.5271 5.4975 2.8227 2.5362 2.2964 2.2964 1.3112 1.3112 1.2911 1.2911
1.1216 1.1216 1.2365 0.5329 0.5329 0.4781 0.4781 0.7709 0.7709 0.9811
0.9811 0.9106 0.9106 0.7256 0.7256 0.8229 0.8229 0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.87858140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85005033
PAW double counting = 18843.08163896 -18698.52742216
entropy T*S EENTRO = 0.05598849
eigenvalues EBANDS = -2126.93940754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64325641 eV
energy without entropy = -381.69924490 energy(sigma->0) = -381.66191924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5067397E-04 (-0.2150008E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1112463 magnetization
Broyden mixing:
rms(total) = 0.51404E-03 rms(broyden)= 0.51390E-03
rms(prec ) = 0.57281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
8.5823 5.8353 3.1124 2.4784 2.3087 2.3087 1.3103 1.3103 1.4169 1.4169
1.2919 1.2919 1.1321 1.1321 0.5329 0.5329 0.9231 0.9231 0.4781 0.4781
0.7713 0.7713 0.9948 0.7239 0.7239 0.8243 0.8243 0.7512 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.88304956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85010799
PAW double counting = 18843.15675483 -18698.60255281
entropy T*S EENTRO = 0.05597613
eigenvalues EBANDS = -2126.93502056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64330708 eV
energy without entropy = -381.69928321 energy(sigma->0) = -381.66196579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1881216E-04 (-0.1115406E-06)
number of electron 184.0000011 magnetization
augmentation part 6.1112456 magnetization
Broyden mixing:
rms(total) = 0.41923E-03 rms(broyden)= 0.41919E-03
rms(prec ) = 0.46132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
8.6353 5.8900 3.1414 2.4231 2.2235 2.2235 1.3084 1.3084 1.7702 1.7702
1.1088 1.1088 1.0368 1.0368 1.1442 1.1442 0.5329 0.5329 0.4781 0.4781
0.7717 0.7717 0.9119 0.9119 0.8170 0.8170 0.7290 0.7290 0.7627 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.88805243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85018976
PAW double counting = 18843.22495220 -18698.67077303
entropy T*S EENTRO = 0.05599164
eigenvalues EBANDS = -2126.93011094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64332589 eV
energy without entropy = -381.69931754 energy(sigma->0) = -381.66198978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7054321E-05 (-0.4849735E-07)
number of electron 184.0000011 magnetization
augmentation part 6.1112456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15465.47277131
-Hartree energ DENC = -21826.89202052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85020234
PAW double counting = 18843.17326365 -18698.61907914
entropy T*S EENTRO = 0.05601594
eigenvalues EBANDS = -2126.92619213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64333295 eV
energy without entropy = -381.69934889 energy(sigma->0) = -381.66200493
--------------------------------------------------------------------------------------------------------
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 -57.4937 2 -57.3764 3 -57.9228 4 -57.7467 5 -57.5528
6 -58.1303 7 -92.9661 8 -93.4469 9 -92.9925 10 -92.9617
11 -92.7427 12 -93.1785 13 -93.7217 14 -93.1232 15 -92.7939
16 -92.7404 17 -79.3120 18 -79.5905 19 -80.3802 20 -80.1866
21 -79.6231 22 -79.8410 23 -80.5410 24 -80.3376 25 -71.8738
26 -72.1507 27 -72.3268 28 -71.9142 29 -72.1387 30 -72.2655
31 -41.6435 32 -41.5371 33 -43.3699 34 -41.1718 35 -41.1397
36 -41.2414 37 -41.7196 38 -41.7579 39 -41.6919 40 -44.7117
41 -44.6506 42 -39.6796 43 -39.8415 44 -39.8298 45 -40.1562
46 -39.5475 47 -39.7333 48 -42.8333 49 -42.8597 50 -41.9839
51 -42.8442 52 -41.9446 53 -41.8199 54 -43.7174 55 -41.3316
56 -41.1491 57 -41.1961 58 -41.8786 59 -41.8922 60 -41.8181
61 -44.8713 62 -44.7917 63 -39.8345 64 -39.7622 65 -39.8305
66 -39.7695 67 -39.6928 68 -39.7632 69 -42.8939 70 -42.9171
71 -42.9975 72 -43.0228
E-fermi : -5.1488 XC(G=0): -1.0225 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1129 2.00000
2 -24.9582 2.00000
3 -24.5858 2.00000
4 -24.4030 2.00000
5 -24.2452 2.00000
6 -24.0035 2.00000
7 -23.6999 2.00000
8 -23.4708 2.00000
9 -20.4778 2.00000
10 -20.4615 2.00000
11 -20.3057 2.00000
12 -20.1411 2.00000
13 -19.4956 2.00000
14 -19.2471 2.00000
15 -17.4463 2.00000
16 -17.1823 2.00000
17 -16.9292 2.00000
18 -16.6521 2.00000
19 -16.2908 2.00000
20 -16.2307 2.00000
21 -13.7488 2.00000
22 -13.5419 2.00000
23 -13.4429 2.00000
24 -13.1794 2.00000
25 -12.7374 2.00000
26 -12.7281 2.00000
27 -12.5827 2.00000
28 -12.4616 2.00000
29 -12.2989 2.00000
30 -12.1321 2.00000
31 -11.7534 2.00000
32 -11.5180 2.00000
33 -11.4177 2.00000
34 -11.3334 2.00000
35 -11.2548 2.00000
36 -11.0685 2.00000
37 -10.5460 2.00000
38 -10.4654 2.00000
39 -10.3650 2.00000
40 -10.1231 2.00000
41 -10.1068 2.00000
42 -9.9347 2.00000
43 -9.8825 2.00000
44 -9.8391 2.00000
45 -9.7390 2.00000
46 -9.6558 2.00000
47 -9.5455 2.00000
48 -9.5418 2.00000
49 -9.4888 2.00000
50 -9.3579 2.00000
51 -9.1866 2.00000
52 -9.1500 2.00000
53 -9.0678 2.00000
54 -9.0323 2.00000
55 -8.9818 2.00000
56 -8.9024 2.00000
57 -8.8524 2.00000
58 -8.6416 2.00000
59 -8.6226 2.00000
60 -8.5687 2.00000
61 -8.4306 2.00000
62 -8.2654 2.00000
63 -8.2118 2.00000
64 -8.1372 2.00000
65 -8.0167 2.00000
66 -7.9830 2.00000
67 -7.9673 2.00000
68 -7.8400 2.00000
69 -7.7387 2.00000
70 -7.7082 2.00000
71 -7.5381 2.00000
72 -7.4848 2.00000
73 -7.3264 2.00000
74 -7.3070 2.00000
75 -7.1657 2.00000
76 -7.1275 2.00000
77 -7.0785 2.00000
78 -6.9791 2.00000
79 -6.9052 2.00000
80 -6.8692 2.00000
81 -6.8129 2.00000
82 -6.6627 2.00000
83 -6.5178 2.00000
84 -6.4764 2.00000
85 -6.0486 2.00000
86 -5.9133 2.00000
87 -5.8804 2.00000
88 -5.5845 2.00862
89 -5.3807 2.06947
90 -5.3672 2.06447
91 -5.3231 2.01227
92 -5.2700 1.84516
93 -0.8650 -0.00000
94 -0.7244 -0.00000
95 -0.4726 -0.00000
96 -0.2838 -0.00000
97 -0.2479 -0.00000
98 -0.1304 -0.00000
99 -0.1259 -0.00000
100 -0.0036 -0.00000
101 0.1015 -0.00000
102 0.1762 0.00000
103 0.2452 0.00000
104 0.3117 0.00000
105 0.3713 0.00000
106 0.4084 0.00000
107 0.4942 0.00000
108 0.5103 0.00000
109 0.5411 0.00000
110 0.5847 0.00000
111 0.6110 0.00000
112 0.6741 0.00000
113 0.6926 0.00000
114 0.7182 0.00000
115 0.7657 0.00000
116 0.7872 0.00000
117 0.8058 0.00000
118 0.8274 0.00000
119 0.8407 0.00000
120 0.8908 0.00000
121 0.9007 0.00000
122 0.9266 0.00000
123 0.9714 0.00000
124 1.0207 0.00000
125 1.0411 0.00000
126 1.0744 0.00000
127 1.0975 0.00000
128 1.1064 0.00000
129 1.1440 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.311 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.642 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.634 0.003
0.003 0.005 0.005 -0.002 8.424 -0.010 0.003 -18.619
total augmentation occupancy for first ion, spin component: 1
7.292 -3.096 0.093 0.196 -0.029 0.014 0.031 -0.005
-3.096 1.342 -0.070 -0.156 0.032 -0.008 -0.017 0.003
0.093 -0.070 1.591 -0.002 -0.006 0.138 -0.003 0.005
0.196 -0.156 -0.002 1.589 0.004 -0.003 0.132 -0.002
-0.029 0.032 -0.006 0.004 1.612 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4574.29052 4836.22938 6054.94039 630.94304 -519.16854 1096.21956
Hartree 6542.32510 6959.58227 8325.01720 587.03158 -450.53432 1088.88573
E(xc) -723.04437 -723.59269 -723.53726 0.04032 -0.37208 -0.23537
Local -13101.21505-13787.78226-16354.22145 -1221.44324 949.02198 -2192.01118
n-local -63.55557 -60.94389 -60.52435 -2.14575 1.92917 -2.04505
augment 10.67405 10.27579 9.74128 -0.10900 1.30550 0.03022
Kinetic 2742.57324 2738.98157 2720.96948 9.88874 17.26725 11.78347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1893364 -14.4870862 -14.8519542 4.2056831 -0.5510328 2.6273784
in kB -0.9238041 -2.5789868 -2.6439405 0.7486944 -0.0980947 0.4677251
external PRESSURE = -2.0489105 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.313E+02 -.107E+03 -.108E+03 0.300E+02 0.103E+03 -.119E+01 0.130E+01 0.322E+01 -.480E-03 -.548E-05 0.134E-03
0.666E+02 0.186E+03 0.282E+02 -.663E+02 -.183E+03 -.279E+02 -.368E+00 -.305E+01 -.340E+00 -.229E-03 -.487E-03 -.181E-03
0.161E+03 0.112E+03 0.257E+02 -.160E+03 -.110E+03 -.255E+02 -.171E+01 -.260E+01 -.254E+00 -.304E-03 -.617E-04 -.566E-04
-.169E+03 -.341E+02 -.939E+02 0.168E+03 0.350E+02 0.914E+02 0.120E+01 -.690E+00 0.271E+01 0.186E-03 -.302E-03 0.223E-03
0.626E+02 -.749E+02 -.135E+03 -.600E+02 0.764E+02 0.135E+03 -.328E+01 -.255E+01 -.710E+00 0.652E-03 -.416E-03 0.687E-03
0.514E+02 -.151E+03 -.603E+02 -.495E+02 0.150E+03 0.592E+02 -.180E+01 0.168E+01 0.112E+01 0.166E-03 0.886E-04 0.280E-03
0.953E+02 0.587E+02 0.302E+01 -.974E+02 -.602E+02 -.407E+01 0.205E+01 0.151E+01 0.108E+01 -.582E-03 -.263E-03 -.223E-03
0.125E+03 0.234E+02 -.196E+02 -.125E+03 -.262E+02 0.215E+02 0.158E-01 0.283E+01 -.193E+01 -.577E-03 0.113E-03 0.144E-04
0.182E+01 -.159E+03 0.135E+02 -.114E+01 0.160E+03 -.161E+02 -.122E+01 -.152E+01 0.257E+01 -.698E-03 0.369E-03 0.333E-03
-.603E+02 0.103E+03 0.875E+02 0.605E+02 -.103E+03 -.860E+02 0.317E+00 0.197E+01 -.718E+00 0.112E-02 -.139E-02 -.173E-03
0.241E+02 0.165E+03 -.904E+02 -.245E+02 -.167E+03 0.912E+02 0.290E+00 0.192E+01 -.936E+00 0.133E-03 -.110E-02 0.555E-03
-.838E+02 -.547E+02 -.424E+02 0.825E+02 0.588E+02 0.449E+02 0.503E+00 -.462E+01 -.298E+01 0.514E-03 -.433E-03 0.340E-03
-.423E+02 -.959E+02 -.506E+02 0.416E+02 0.956E+02 0.530E+02 0.793E+00 0.229E+00 -.241E+01 0.205E-03 0.385E-04 0.128E-03
-.213E+03 0.110E+03 0.557E+02 0.216E+03 -.112E+03 -.571E+02 -.243E+01 0.173E+01 0.126E+01 0.173E-03 -.565E-03 0.774E-03
0.425E+02 0.108E+03 0.931E+02 -.443E+02 -.109E+03 -.948E+02 0.178E+01 0.539E+00 0.165E+01 0.660E-03 -.528E-03 0.166E-03
0.582E+02 0.121E+03 -.103E+03 -.597E+02 -.121E+03 0.106E+03 0.161E+01 -.281E+00 -.250E+01 0.195E-02 0.145E-03 0.190E-02
-.692E+02 -.610E+02 0.268E+03 0.105E+03 0.576E+02 -.279E+03 -.360E+02 0.341E+01 0.106E+02 -.608E-03 -.147E-03 -.795E-03
0.103E+03 -.633E+02 -.118E+03 -.111E+03 0.614E+02 0.137E+03 0.737E+01 0.193E+01 -.186E+02 -.104E-02 -.208E-03 0.867E-04
0.763E+02 -.115E+03 0.244E+03 -.423E+02 0.107E+03 -.242E+03 -.340E+02 0.805E+01 -.199E+01 -.379E-03 0.171E-04 -.499E-03
0.246E+03 -.228E+03 -.524E+02 -.230E+03 0.262E+03 0.439E+02 -.158E+02 -.332E+02 0.846E+01 -.440E-03 0.369E-03 0.125E-03
-.902E+01 0.409E+01 0.280E+03 -.123E+02 -.318E+02 -.291E+03 0.213E+02 0.275E+02 0.113E+02 0.986E-03 -.353E-03 -.124E-03
-.238E+03 0.562E+02 -.597E+02 0.241E+03 -.557E+02 0.714E+02 -.302E+01 -.270E+00 -.116E+02 0.369E-03 -.144E-02 0.888E-03
-.864E+02 -.118E+03 0.258E+03 0.757E+02 0.848E+02 -.263E+03 0.108E+02 0.336E+02 0.537E+01 0.304E-03 -.240E-03 -.309E-03
-.313E+03 -.187E+03 -.180E+02 0.340E+03 0.175E+03 -.657E+01 -.270E+02 0.122E+02 0.244E+02 0.259E-03 -.104E-03 0.169E-03
0.118E+02 0.736E+02 -.304E+02 -.125E+02 -.744E+02 0.334E+02 0.110E+00 0.602E+00 -.312E+01 -.171E-03 -.120E-02 0.480E-03
0.102E+03 0.413E+02 -.212E+03 -.101E+03 -.569E+02 0.216E+03 -.814E+00 0.155E+02 -.416E+01 -.557E-04 -.661E-04 0.661E-03
-.684E+01 -.150E+03 0.121E+03 -.475E+01 0.150E+03 -.138E+03 0.152E+02 -.191E+01 0.173E+02 0.188E-02 0.644E-04 0.856E-03
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0.463E+02 0.280E+02 -.723E+02 -.479E+02 -.307E+02 0.765E+02 0.159E+01 0.270E+01 -.423E+01 -.128E-03 -.309E-04 0.105E-03
0.116E+02 -.742E+02 -.428E+02 -.104E+02 0.790E+02 0.446E+02 -.118E+01 -.483E+01 -.178E+01 -.109E-03 0.768E-04 0.652E-04
0.475E+02 -.475E+02 0.781E+02 -.536E+02 0.510E+02 -.820E+02 0.612E+01 -.347E+01 0.392E+01 -.126E-03 0.335E-04 -.162E-03
0.289E+02 0.640E+02 -.495E+02 -.297E+02 -.663E+02 0.544E+02 0.724E+00 0.231E+01 -.482E+01 -.643E-04 -.149E-03 0.643E-04
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0.735E+02 0.143E+02 0.469E+02 -.774E+02 -.138E+02 -.506E+02 0.388E+01 -.561E+00 0.366E+01 0.302E-04 -.218E-04 0.533E-04
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0.666E+02 -.595E+02 0.938E+02 -.713E+02 0.635E+02 -.995E+02 0.463E+01 -.394E+01 0.569E+01 -.609E-04 0.145E-04 -.895E-04
0.115E+03 0.683E+00 -.453E+02 -.122E+03 -.261E+01 0.487E+02 0.738E+01 0.191E+01 -.339E+01 0.136E-03 0.866E-04 -.558E-04
-.197E+01 -.346E+02 0.523E+02 0.271E+01 0.355E+02 -.553E+02 -.116E+01 -.888E+00 0.291E+01 -.123E-03 0.778E-04 -.287E-03
0.122E+02 -.633E+02 -.310E+02 -.122E+02 0.655E+02 0.328E+02 0.590E-02 -.235E+01 -.186E+01 -.929E-04 0.212E-03 0.207E-03
-.995E+01 0.297E+02 -.113E+02 0.117E+02 -.309E+02 0.128E+02 -.179E+01 0.141E+01 -.187E+01 0.363E-03 -.288E-03 0.159E-03
-.561E+01 0.289E+02 0.558E+02 0.589E+01 -.303E+02 -.590E+02 -.560E+00 0.111E+01 0.295E+01 0.185E-03 -.305E-03 -.201E-03
0.289E+02 0.611E+02 -.386E+01 -.307E+02 -.630E+02 0.285E+01 0.188E+01 0.203E+01 0.122E+01 -.674E-05 -.224E-03 0.146E-04
-.141E+02 0.430E+02 -.343E+02 0.164E+02 -.443E+02 0.354E+02 -.247E+01 0.137E+01 -.118E+01 0.186E-03 -.189E-03 0.111E-03
0.873E+02 -.198E+02 -.268E+02 -.939E+02 0.220E+02 0.256E+02 0.667E+01 -.229E+01 0.122E+01 -.271E-03 0.585E-04 0.954E-04
-.183E+02 -.440E+02 -.791E+02 0.217E+02 0.482E+02 0.837E+02 -.341E+01 -.426E+01 -.461E+01 0.128E-03 0.141E-03 0.265E-03
-.466E+02 -.259E+02 0.417E+02 0.485E+02 0.270E+02 -.422E+02 -.483E+01 -.511E+00 0.149E+01 0.624E-03 0.581E-04 -.140E-03
0.174E+02 -.666E+02 -.532E+02 -.183E+02 0.698E+02 0.584E+02 0.198E+01 -.312E+01 -.561E+01 0.739E-04 0.316E-03 0.479E-03
-.195E+02 -.121E+02 -.849E+02 0.187E+02 0.122E+02 0.899E+02 0.151E+01 0.116E+00 -.498E+01 0.326E-04 -.794E-04 0.784E-04
-.982E+02 0.139E+02 -.742E+01 0.103E+03 -.151E+02 0.690E+01 -.505E+01 0.160E+01 0.718E+00 0.789E-05 -.814E-04 0.280E-04
-.349E+02 -.592E+02 0.873E+02 0.379E+02 0.658E+02 -.914E+02 -.299E+01 -.639E+01 0.418E+01 0.151E-03 0.424E-04 -.100E-03
0.900E+01 -.145E+02 -.851E+02 -.900E+01 0.144E+02 0.895E+02 0.289E+00 0.134E+00 -.516E+01 0.129E-03 -.135E-03 0.226E-03
0.261E+02 0.318E+02 -.894E+01 -.280E+02 -.348E+02 0.835E+01 0.702E+00 0.428E+01 0.148E+01 0.239E-03 -.244E-03 0.177E-03
0.472E+02 -.562E+02 -.373E+01 -.501E+02 0.589E+02 0.218E+01 0.311E+01 -.347E+01 0.197E+01 0.118E-03 0.646E-04 0.124E-03
0.110E+02 -.825E+02 0.143E+02 -.112E+02 0.873E+02 -.164E+02 0.191E+00 -.490E+01 0.212E+01 0.301E-04 -.103E-03 0.104E-03
0.371E+01 -.371E+02 -.731E+02 -.349E+01 0.377E+02 0.784E+02 -.209E+00 -.601E+00 -.533E+01 0.293E-04 0.697E-06 -.256E-04
0.617E+02 -.163E+02 0.709E+00 -.664E+02 0.140E+02 -.183E+01 0.478E+01 0.227E+01 0.110E+01 0.156E-03 0.830E-04 0.880E-04
-.343E+02 -.888E+02 0.886E+02 0.362E+02 0.951E+02 -.938E+02 -.189E+01 -.626E+01 0.514E+01 0.239E-04 -.630E-04 -.348E-04
-.365E+02 -.887E+02 -.742E+02 0.367E+02 0.946E+02 0.802E+02 -.163E+00 -.576E+01 -.601E+01 0.233E-04 -.104E-03 -.432E-04
-.480E+02 0.152E+02 0.530E+02 0.486E+02 -.154E+02 -.558E+02 -.669E+00 0.132E+00 0.294E+01 0.396E-04 -.993E-04 0.767E-04
-.738E+02 0.272E+02 -.189E+02 0.763E+02 -.282E+02 0.205E+02 -.242E+01 0.811E+00 -.172E+01 -.177E-03 -.911E-04 0.165E-03
0.348E+02 0.476E+02 0.165E+01 -.375E+02 -.489E+02 -.663E+00 0.263E+01 0.133E+01 -.975E+00 0.198E-03 -.564E-04 0.371E-04
0.408E+01 0.270E+01 0.548E+02 -.462E+01 -.963E+00 -.572E+02 0.541E+00 -.178E+01 0.245E+01 0.159E-03 -.140E-03 0.803E-04
0.297E+02 -.149E+01 -.326E+02 -.321E+02 0.359E+01 0.329E+02 0.231E+01 -.206E+01 -.348E+00 0.535E-03 -.211E-03 0.271E-03
0.154E+02 0.600E+02 -.256E+02 -.165E+02 -.628E+02 0.260E+02 0.113E+01 0.284E+01 -.358E+00 0.361E-03 0.252E-03 0.119E-03
-.293E+02 -.567E+02 -.573E+02 0.304E+02 0.635E+02 0.591E+02 -.109E+01 -.687E+01 -.172E+01 -.160E-03 -.114E-02 -.275E-03
-.784E+02 0.580E+02 -.468E+02 0.841E+02 -.621E+02 0.485E+02 -.570E+01 0.413E+01 -.164E+01 -.912E-03 0.635E-03 -.311E-03
-.718E+02 0.122E+02 0.656E+02 0.770E+02 -.107E+02 -.704E+02 -.516E+01 -.155E+01 0.479E+01 -.134E-03 -.141E-04 0.210E-03
-.364E+02 0.847E+02 -.322E+02 0.384E+02 -.902E+02 0.366E+02 -.194E+01 0.545E+01 -.431E+01 -.503E-04 0.244E-03 -.731E-04
-----------------------------------------------------------------------------------------------
0.299E+02 -.525E+02 -.303E+02 -.711E-13 -.270E-12 0.391E-12 -.299E+02 0.525E+02 0.302E+02 0.584E-02 -.105E-01 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.74983 10.50176 5.13252 -0.089887 0.001760 -0.022391
8.31646 7.89612 4.40675 -0.023430 -0.016145 -0.008255
4.41021 9.07587 3.65378 -0.022731 -0.001991 -0.021776
19.31622 12.87300 7.05598 0.329930 0.216365 0.238474
16.62239 11.72836 7.52012 -0.695343 -1.042406 -0.872404
17.55789 15.54739 7.04986 0.147843 -0.100068 -0.029552
8.35767 9.75962 4.50368 -0.009785 0.026855 0.032081
5.35442 10.67073 3.92062 -0.014112 0.007765 -0.006372
11.06988 10.74166 5.63023 -0.543264 -0.236496 -0.032020
13.53472 9.34112 5.38395 0.529180 1.873710 0.749847
11.51096 8.37418 7.53295 -0.134813 -0.173612 -0.062073
18.14993 11.61555 6.47820 -0.832862 -0.466590 -0.454116
19.03054 14.58087 6.36730 0.091510 -0.042599 -0.001376
18.79503 8.47152 6.28423 0.180418 -0.251165 -0.161405
16.83337 6.45209 5.22999 -0.039873 0.135594 -0.065316
16.69003 7.36638 8.16778 0.064668 -0.079969 -0.081709
8.74581 10.40906 3.03347 -0.005336 -0.026164 0.000172
9.51598 10.19861 5.59116 -0.139867 0.099489 0.104892
6.09042 11.20082 2.51083 -0.012145 -0.019510 0.023761
4.29141 11.88646 4.33100 -0.009792 0.048438 -0.015143
17.72293 11.74843 4.86818 -0.001229 -0.163588 0.339934
18.57091 10.03927 6.68862 0.389737 0.239381 0.129702
18.86300 14.33441 4.71730 0.083025 0.078324 0.087426
20.43416 15.44582 6.59052 -0.041219 0.220312 -0.079344
12.04658 9.41655 6.22647 -0.573595 -0.211953 -0.060164
10.66077 9.15204 8.82151 0.061352 -0.027834 -0.175521
13.67095 11.17355 5.14280 3.656347 -1.739442 -0.493706
17.41494 7.44331 6.55725 0.087368 0.185609 0.128118
17.76392 7.74058 9.45239 0.022118 0.064683 0.062026
17.87669 5.20077 4.65969 -0.049280 0.039070 -0.011807
6.40875 9.92869 6.01126 -0.018871 -0.002041 0.005355
6.99520 11.51661 5.49494 -0.001209 -0.027036 -0.020665
7.98587 10.82522 2.57642 -0.017527 0.014137 -0.028252
8.16017 7.43436 5.39249 -0.006117 0.004223 0.021394
9.26714 7.51380 4.00571 0.009111 0.011984 -0.007260
7.51356 7.55653 3.73561 -0.012021 -0.031303 -0.018377
3.61390 9.20142 2.90361 0.005135 -0.010582 0.002305
3.94319 8.72439 4.58776 0.003040 0.006400 -0.006145
5.07969 8.27674 3.30129 -0.002747 0.000415 -0.003497
5.53086 11.65231 1.86031 -0.019241 0.018640 -0.023395
3.44250 11.63581 4.72258 -0.049569 -0.017992 0.023295
11.54549 11.12992 4.27895 -0.424071 -0.010326 -0.053174
11.09668 11.92114 6.56811 0.048807 -0.162703 -0.103229
14.47850 8.60927 6.31554 -0.008209 0.232886 -0.313119
13.76130 8.81264 4.02553 -0.280786 -0.235071 -0.310635
10.57103 7.36479 6.94103 0.054827 0.038240 0.207586
12.73140 7.71201 8.10436 -0.134096 0.100682 -0.095400
9.71684 9.49127 8.64210 0.037172 0.000172 0.035911
11.14878 9.77152 9.46673 -0.021198 -0.048252 -0.046866
14.75400 11.30261 4.84896 -2.863968 0.533071 0.987750
13.39129 11.65036 6.02321 0.994981 0.002686 -0.406285
19.00542 12.85201 8.12146 0.648009 0.197626 -0.036879
20.36140 12.55429 6.90954 0.032187 0.300631 0.195876
18.09013 12.51631 4.39151 0.001023 0.168562 0.104500
16.58094 11.70377 8.63631 0.286224 0.039614 -0.752263
16.43209 10.65543 7.11347 -1.157461 1.342727 0.892763
15.92484 12.49472 7.08610 0.174745 -0.777641 0.419545
17.53335 16.55800 6.60747 0.040566 -0.058330 0.002481
17.61624 15.66698 8.14332 0.017291 -0.016503 -0.003014
16.58975 15.07412 6.82194 0.100568 -0.061758 -0.015040
19.08478 15.08020 4.13860 -0.009282 0.042287 -0.049455
20.42461 16.11011 7.29498 0.055038 0.099602 0.013595
19.12194 8.37573 4.81917 -0.019244 -0.053467 0.135884
19.96926 8.06261 7.10867 -0.005207 -0.131663 -0.048608
15.57765 5.81454 5.71945 0.005526 -0.007439 0.012621
16.58211 7.31820 4.03832 0.009539 -0.046779 0.045562
15.59698 8.36275 8.32337 -0.052100 0.033502 -0.048457
16.15960 5.97890 8.32894 0.035057 0.027300 0.001851
17.92893 8.71715 9.68752 0.019803 -0.086311 0.023442
18.57182 7.16668 9.67158 0.070396 -0.005763 0.002805
18.61425 5.42406 3.99697 0.024774 0.008651 -0.022451
18.16011 4.44222 5.27278 0.024174 -0.070900 0.035962
-----------------------------------------------------------------------------------
total drift: -0.000453 -0.002619 -0.017739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.6433329481 eV
energy without entropy= -381.6993488877 energy(sigma->0) = -381.66200493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.181
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.675 1.511 0.014 2.199
5 0.666 1.474 0.016 2.156
6 0.670 1.497 0.017 2.185
7 0.668 0.966 0.337 1.971
8 0.673 0.961 0.319 1.952
9 0.681 0.962 0.270 1.913
10 0.686 0.962 0.217 1.864
11 0.677 0.974 0.232 1.883
12 0.669 0.978 0.352 1.999
13 0.671 0.953 0.315 1.940
14 0.672 0.963 0.277 1.912
15 0.678 0.980 0.236 1.894
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.238 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.201
21 1.243 2.946 0.010 4.199
22 1.233 2.988 0.004 4.225
23 1.243 2.950 0.010 4.203
24 1.246 2.945 0.011 4.201
25 0.974 2.210 0.006 3.190
26 0.963 2.232 0.014 3.208
27 0.986 2.106 0.013 3.105
28 0.974 2.189 0.006 3.170
29 0.960 2.244 0.014 3.219
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161
41 0.155 0.006 0.000 0.162
42 0.150 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.149 0.001 0.000 0.149
45 0.152 0.001 0.000 0.153
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.136 0.003 0.000 0.139
51 0.156 0.004 0.000 0.160
52 0.158 0.002 0.000 0.160
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.156
55 0.157 0.002 0.000 0.159
56 0.150 0.002 0.000 0.152
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.163
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 0.161
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.07 55.64 3.03 91.75
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 734.309
User time (sec): 656.049
System time (sec): 78.259
Elapsed time (sec): 734.234
Maximum memory used (kb): 1304532.
Average memory used (kb): N/A
Minor page faults: 415053
Major page faults: 0
Voluntary context switches: 12133