iterations/neb0_image03_iter75_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 14:09:57
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.260 0.398 0.265- 36 1.09 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.652 0.637 0.499- 53 1.10 52 1.10 13 1.86 12 1.90
5 0.555 0.580 0.498- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.603 0.774 0.499- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.261 0.491 0.272- 18 1.63 17 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88
9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.68 25 1.76
10 0.443 0.476 0.349- 45 1.49 44 1.52 27 1.74 25 1.75
11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77
12 0.613 0.573 0.450- 21 1.66 22 1.66 5 1.87 4 1.90
13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.51 22 1.64 28 1.73
15 0.579 0.320 0.378- 65 1.49 66 1.51 30 1.69 28 1.73
16 0.574 0.366 0.573- 67 1.48 68 1.49 28 1.78 29 1.80
17 0.275 0.526 0.175- 33 0.99 7 1.66
18 0.301 0.511 0.343- 7 1.63 9 1.68
19 0.185 0.562 0.139- 40 0.97 8 1.67
20 0.125 0.598 0.259- 41 0.97 8 1.66
21 0.612 0.582 0.340- 54 0.98 12 1.66
22 0.632 0.498 0.475- 14 1.64 12 1.66
23 0.645 0.714 0.343- 61 0.96 13 1.68
24 0.698 0.765 0.469- 62 0.99 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77
26 0.339 0.462 0.558- 49 1.01 48 1.03 11 1.72
27 0.465 0.556 0.358- 51 1.02 50 1.03 10 1.74
28 0.598 0.369 0.465- 15 1.73 14 1.73 16 1.78
29 0.611 0.386 0.663- 69 0.86 70 0.88 16 1.80
30 0.613 0.258 0.341- 72 1.04 71 1.08 15 1.69
31 0.196 0.499 0.372- 1 1.10
32 0.215 0.579 0.338- 1 1.11
33 0.248 0.545 0.143- 17 0.99
34 0.255 0.376 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.09
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.095- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.257- 9 1.50
43 0.352 0.599 0.409- 9 1.48
44 0.467 0.423 0.403- 10 1.52
45 0.444 0.460 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.390 0.512- 11 1.47
48 0.306 0.478 0.547- 26 1.03
49 0.355 0.491 0.602- 26 1.01
50 0.487 0.572 0.309- 27 1.03
51 0.472 0.578 0.418- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.686 0.618 0.486- 4 1.10
54 0.623 0.625 0.320- 21 0.98
55 0.556 0.569 0.570- 5 1.10
56 0.532 0.544 0.466- 5 1.10
57 0.541 0.631 0.488- 5 1.11
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.572- 6 1.10
60 0.571 0.750 0.483- 6 1.10
61 0.654 0.751 0.306- 23 0.96
62 0.698 0.801 0.514- 24 0.99
63 0.655 0.416 0.350- 14 1.51
64 0.683 0.400 0.502- 14 1.49
65 0.537 0.287 0.409- 15 1.49
66 0.570 0.362 0.296- 15 1.51
67 0.537 0.415 0.577- 16 1.48
68 0.556 0.297 0.583- 16 1.49
69 0.615 0.428 0.672- 29 0.86
70 0.633 0.358 0.670- 29 0.88
71 0.639 0.268 0.294- 30 1.08
72 0.624 0.219 0.382- 30 1.04
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)
0.207540320 0.528267950 0.314330630
0.259661160 0.398134910 0.264637240
0.129307080 0.456989900 0.215190190
0.652142630 0.637445140 0.498924620
0.555320700 0.579677550 0.498338250
0.602696960 0.774488000 0.498948370
0.261433990 0.491468350 0.272427430
0.160798140 0.536885170 0.233037840
0.353018470 0.540874090 0.348216480
0.442519490 0.476339770 0.349322610
0.367214660 0.422623250 0.473355320
0.612546330 0.573359670 0.449984340
0.650005720 0.723975620 0.454055110
0.643178760 0.420805710 0.447304400
0.578780220 0.319525540 0.377722590
0.573675450 0.365899770 0.572794490
0.274534900 0.525905470 0.175364150
0.300692080 0.510880040 0.343182850
0.185356010 0.562472740 0.138843050
0.125352920 0.597809260 0.259015520
0.611723890 0.581689050 0.340204440
0.632232510 0.498187260 0.474868540
0.645225310 0.713896090 0.343361520
0.697666530 0.764738970 0.469128140
0.387645830 0.477188160 0.389683900
0.338579560 0.461624960 0.557619280
0.465451420 0.555822520 0.357764460
0.597865240 0.368614250 0.464712090
0.610982430 0.386018920 0.662840450
0.612859720 0.257986890 0.341297980
0.195901490 0.499347710 0.372452490
0.215345320 0.579243130 0.338393430
0.248416640 0.544545500 0.143476910
0.254667440 0.375674120 0.330707590
0.291438000 0.379252350 0.238094920
0.232989010 0.380968600 0.220386680
0.102720980 0.462941460 0.165126110
0.113927560 0.438990410 0.277518240
0.152059240 0.417442410 0.191572170
0.167018910 0.585588990 0.095185440
0.096927400 0.585964070 0.285828450
0.369273650 0.560183710 0.257113180
0.351959440 0.599271250 0.408788680
0.466504630 0.422892590 0.403088090
0.444499210 0.459641100 0.252333220
0.335929950 0.374468020 0.432425130
0.406629940 0.389539400 0.511728860
0.306425810 0.477826620 0.547190800
0.354591570 0.491296750 0.602111700
0.487264900 0.571527920 0.308906360
0.471661980 0.577897350 0.417596040
0.648473400 0.639121080 0.572110940
0.685895680 0.617980800 0.486492910
0.623305510 0.624632630 0.319604550
0.555590890 0.569067570 0.569956170
0.532399130 0.543897840 0.466499620
0.541179830 0.630584010 0.488434310
0.601978600 0.824871510 0.469121890
0.604636180 0.779978600 0.571953270
0.570723300 0.750255610 0.483208680
0.653836710 0.750688990 0.305987700
0.698200660 0.800505120 0.514359410
0.655156130 0.415978000 0.350070690
0.682514320 0.400380730 0.501541590
0.536779850 0.287160780 0.409090710
0.570344700 0.362473620 0.296324290
0.536760390 0.415203830 0.576626680
0.556222760 0.296740720 0.582781060
0.615231350 0.428094180 0.672265320
0.633442090 0.358267930 0.670320560
0.639277650 0.268216160 0.294443360
0.623567150 0.219104870 0.382113640
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)
0.20754032 0.52826795 0.31433063
0.25966116 0.39813491 0.26463724
0.12930708 0.45698990 0.21519019
0.65214263 0.63744514 0.49892462
0.55532070 0.57967755 0.49833825
0.60269696 0.77448800 0.49894837
0.26143399 0.49146835 0.27242743
0.16079814 0.53688517 0.23303784
0.35301847 0.54087409 0.34821648
0.44251949 0.47633977 0.34932261
0.36721466 0.42262325 0.47335532
0.61254633 0.57335967 0.44998434
0.65000572 0.72397562 0.45405511
0.64317876 0.42080571 0.44730440
0.57878022 0.31952554 0.37772259
0.57367545 0.36589977 0.57279449
0.27453490 0.52590547 0.17536415
0.30069208 0.51088004 0.34318285
0.18535601 0.56247274 0.13884305
0.12535292 0.59780926 0.25901552
0.61172389 0.58168905 0.34020444
0.63223251 0.49818726 0.47486854
0.64522531 0.71389609 0.34336152
0.69766653 0.76473897 0.46912814
0.38764583 0.47718816 0.38968390
0.33857956 0.46162496 0.55761928
0.46545142 0.55582252 0.35776446
0.59786524 0.36861425 0.46471209
0.61098243 0.38601892 0.66284045
0.61285972 0.25798689 0.34129798
0.19590149 0.49934771 0.37245249
0.21534532 0.57924313 0.33839343
0.24841664 0.54454550 0.14347691
0.25466744 0.37567412 0.33070759
0.29143800 0.37925235 0.23809492
0.23298901 0.38096860 0.22038668
0.10272098 0.46294146 0.16512611
0.11392756 0.43899041 0.27751824
0.15205924 0.41744241 0.19157217
0.16701891 0.58558899 0.09518544
0.09692740 0.58596407 0.28582845
0.36927365 0.56018371 0.25711318
0.35195944 0.59927125 0.40878868
0.46650463 0.42289259 0.40308809
0.44449921 0.45964110 0.25233322
0.33592995 0.37446802 0.43242513
0.40662994 0.38953940 0.51172886
0.30642581 0.47782662 0.54719080
0.35459157 0.49129675 0.60211170
0.48726490 0.57152792 0.30890636
0.47166198 0.57789735 0.41759604
0.64847340 0.63912108 0.57211094
0.68589568 0.61798080 0.48649291
0.62330551 0.62463263 0.31960455
0.55559089 0.56906757 0.56995617
0.53239913 0.54389784 0.46649962
0.54117983 0.63058401 0.48843431
0.60197860 0.82487151 0.46912189
0.60463618 0.77997860 0.57195327
0.57072330 0.75025561 0.48320868
0.65383671 0.75068899 0.30598770
0.69820066 0.80050512 0.51435941
0.65515613 0.41597800 0.35007069
0.68251432 0.40038073 0.50154159
0.53677985 0.28716078 0.40909071
0.57034470 0.36247362 0.29632429
0.53676039 0.41520383 0.57662668
0.55622276 0.29674072 0.58278106
0.61523135 0.42809418 0.67226532
0.63344209 0.35826793 0.67032056
0.63927765 0.26821616 0.29444336
0.62356715 0.21910487 0.38211364
position of ions in cartesian coordinates (Angst):
6.22620960 10.56535900 4.71495945
7.78983480 7.96269820 3.96955860
3.87921240 9.13979800 3.22785285
19.56427890 12.74890280 7.48386930
16.65962100 11.59355100 7.47507375
18.08090880 15.48976000 7.48422555
7.84301970 9.82936700 4.08641145
4.82394420 10.73770340 3.49556760
10.59055410 10.81748180 5.22324720
13.27558470 9.52679540 5.23983915
11.01643980 8.45246500 7.10032980
18.37638990 11.46719340 6.74976510
19.50017160 14.47951240 6.81082665
19.29536280 8.41611420 6.70956600
17.36340660 6.39051080 5.66583885
17.21026350 7.31799540 8.59191735
8.23604700 10.51810940 2.63046225
9.02076240 10.21760080 5.14774275
5.56068030 11.24945480 2.08264575
3.76058760 11.95618520 3.88523280
18.35171670 11.63378100 5.10306660
18.96697530 9.96374520 7.12302810
19.35675930 14.27792180 5.15042280
20.92999590 15.29477940 7.03692210
11.62937490 9.54376320 5.84525850
10.15738680 9.23249920 8.36428920
13.96354260 11.11645040 5.36646690
17.93595720 7.37228500 6.97068135
18.32947290 7.72037840 9.94260675
18.38579160 5.15973780 5.11946970
5.87704470 9.98695420 5.58678735
6.46035960 11.58486260 5.07590145
7.45249920 10.89091000 2.15215365
7.64002320 7.51348240 4.96061385
8.74314000 7.58504700 3.57142380
6.98967030 7.61937200 3.30580020
3.08162940 9.25882920 2.47689165
3.41782680 8.77980820 4.16277360
4.56177720 8.34884820 2.87358255
5.01056730 11.71177980 1.42778160
2.90782200 11.71928140 4.28742675
11.07820950 11.20367420 3.85669770
10.55878320 11.98542500 6.13183020
13.99513890 8.45785180 6.04632135
13.33497630 9.19282200 3.78499830
10.07789850 7.48936040 6.48637695
12.19889820 7.79078800 7.67593290
9.19277430 9.55653240 8.20786200
10.63774710 9.82593500 9.03167550
14.61794700 11.43055840 4.63359540
14.14985940 11.55794700 6.26394060
19.45420200 12.78242160 8.58166410
20.57687040 12.35961600 7.29739365
18.69916530 12.49265260 4.79406825
16.66772670 11.38135140 8.54934255
15.97197390 10.87795680 6.99749430
16.23539490 12.61168020 7.32651465
18.05935800 16.49743020 7.03682835
18.13908540 15.59957200 8.57929905
17.12169900 15.00511220 7.24813020
19.61510130 15.01377980 4.58981550
20.94601980 16.01010240 7.71539115
19.65468390 8.31956000 5.25106035
20.47542960 8.00761460 7.52312385
16.10339550 5.74321560 6.13636065
17.11034100 7.24947240 4.44486435
16.10281170 8.30407660 8.64940020
16.68668280 5.93481440 8.74171590
18.45694050 8.56188360 10.08397980
19.00326270 7.16535860 10.05480840
19.17832950 5.36432320 4.41665040
18.70701450 4.38209740 5.73170460
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
Maximum index for augmentation-charges 1423 (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) : 0.1454950E+04 (-0.4421034E+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 = 14204.18317931
-Hartree energ DENC = -19714.93808336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02793630
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00103870
eigenvalues EBANDS = -1104.17210773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.94983800 eV
energy without entropy = 1454.95087669 energy(sigma->0) = 1454.95018423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1227250E+04 (-0.1152291E+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 = 14204.18317931
-Hartree energ DENC = -19714.93808336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02793630
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03383462
eigenvalues EBANDS = -2331.45671677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.70010227 eV
energy without entropy = 227.66626766 energy(sigma->0) = 227.68882407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5887735E+03 (-0.5849193E+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 = 14204.18317931
-Hartree energ DENC = -19714.93808336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02793630
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01711163
eigenvalues EBANDS = -2920.21344992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.07335387 eV
energy without entropy = -361.09046550 energy(sigma->0) = -361.07905775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7166451E+02 (-0.7141075E+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 = 14204.18317931
-Hartree energ DENC = -19714.93808336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02793630
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04342470
eigenvalues EBANDS = -2991.90427693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.73786781 eV
energy without entropy = -432.78129251 energy(sigma->0) = -432.75234271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1607895E+01 (-0.1605094E+01)
number of electron 183.9999841 magnetization
augmentation part 8.3354242 magnetization
Broyden mixing:
rms(total) = 0.42888E+01 rms(broyden)= 0.42863E+01
rms(prec ) = 0.44502E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -19714.93808336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02793630
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04372238
eigenvalues EBANDS = -2993.51246923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34576243 eV
energy without entropy = -434.38948481 energy(sigma->0) = -434.36033656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4682427E+02 (-0.1495459E+02)
number of electron 183.9999869 magnetization
augmentation part 6.4315795 magnetization
Broyden mixing:
rms(total) = 0.20949E+01 rms(broyden)= 0.20941E+01
rms(prec ) = 0.21333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20145.85307840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50741446
PAW double counting = 10111.76162900 -9966.31675953
entropy T*S EENTRO = 0.03975651
eigenvalues EBANDS = -2536.08533450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52148757 eV
energy without entropy = -387.56124408 energy(sigma->0) = -387.53473974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3491007E+01 (-0.1377447E+01)
number of electron 183.9999872 magnetization
augmentation part 6.1316594 magnetization
Broyden mixing:
rms(total) = 0.10531E+01 rms(broyden)= 0.10528E+01
rms(prec ) = 0.10782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.2806 1.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20289.43582526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76075466
PAW double counting = 15011.39365387 -14866.69888995
entropy T*S EENTRO = 0.02677702
eigenvalues EBANDS = -2396.50183530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03048007 eV
energy without entropy = -384.05725709 energy(sigma->0) = -384.03940575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1451366E+01 (-0.2276812E+00)
number of electron 183.9999871 magnetization
augmentation part 6.2251194 magnetization
Broyden mixing:
rms(total) = 0.44072E+00 rms(broyden)= 0.44066E+00
rms(prec ) = 0.45980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2705 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20362.20828100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69150617
PAW double counting = 17186.45717177 -17041.98544437
entropy T*S EENTRO = 0.02836762
eigenvalues EBANDS = -2325.98731872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57911364 eV
energy without entropy = -382.60748126 energy(sigma->0) = -382.58856952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5791847E+00 (-0.1116001E+00)
number of electron 183.9999870 magnetization
augmentation part 6.1973019 magnetization
Broyden mixing:
rms(total) = 0.13171E+00 rms(broyden)= 0.13155E+00
rms(prec ) = 0.15131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.2723 1.1279 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20446.44596540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95076150
PAW double counting = 18893.57379379 -18749.41988943
entropy T*S EENTRO = 0.02894161
eigenvalues EBANDS = -2245.11245587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99992889 eV
energy without entropy = -382.02887051 energy(sigma->0) = -382.00957610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5508702E-01 (-0.4950353E-01)
number of electron 183.9999870 magnetization
augmentation part 6.1905181 magnetization
Broyden mixing:
rms(total) = 0.95568E-01 rms(broyden)= 0.95387E-01
rms(prec ) = 0.11220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.3006 1.1532 0.9385 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20463.23709459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36262834
PAW double counting = 18941.11825606 -18796.92885167
entropy T*S EENTRO = 0.03346112
eigenvalues EBANDS = -2228.71812605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94484188 eV
energy without entropy = -381.97830300 energy(sigma->0) = -381.95599559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3466960E-01 (-0.1146534E-01)
number of electron 183.9999871 magnetization
augmentation part 6.1876914 magnetization
Broyden mixing:
rms(total) = 0.70804E-01 rms(broyden)= 0.70663E-01
rms(prec ) = 0.86977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.2016 1.5657 1.0547 1.0547 0.6460 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20473.46935499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60218580
PAW double counting = 18976.70326206 -18832.48913400
entropy T*S EENTRO = 0.04140695
eigenvalues EBANDS = -2218.72342299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91017227 eV
energy without entropy = -381.95157922 energy(sigma->0) = -381.92397459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1946835E-01 (-0.5420721E-02)
number of electron 183.9999871 magnetization
augmentation part 6.1835808 magnetization
Broyden mixing:
rms(total) = 0.60758E-01 rms(broyden)= 0.60607E-01
rms(prec ) = 0.75073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.2557 2.2557 1.1059 1.1059 0.8217 0.6183 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20488.11360795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85322365
PAW double counting = 18963.63198399 -18819.36596398
entropy T*S EENTRO = 0.03986246
eigenvalues EBANDS = -2204.36108699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89070392 eV
energy without entropy = -381.93056638 energy(sigma->0) = -381.90399141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1274665E-01 (-0.1468025E-01)
number of electron 183.9999871 magnetization
augmentation part 6.1817341 magnetization
Broyden mixing:
rms(total) = 0.86431E-01 rms(broyden)= 0.86243E-01
rms(prec ) = 0.99189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.4018 2.4018 1.1229 1.1229 0.9055 0.5904 0.5904 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20508.65237816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20441170
PAW double counting = 18961.64795391 -18817.32662331
entropy T*S EENTRO = 0.04087258
eigenvalues EBANDS = -2184.21707889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87795727 eV
energy without entropy = -381.91882985 energy(sigma->0) = -381.89158146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8961993E-02 (-0.1629322E-01)
number of electron 183.9999871 magnetization
augmentation part 6.1841975 magnetization
Broyden mixing:
rms(total) = 0.58806E-01 rms(broyden)= 0.58450E-01
rms(prec ) = 0.67108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.5691 2.5691 1.0965 1.0965 0.9142 0.7103 0.7103 0.4482 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20515.37768659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29426734
PAW double counting = 18954.34831933 -18810.01131590
entropy T*S EENTRO = 0.04190153
eigenvalues EBANDS = -2177.58936589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.86899528 eV
energy without entropy = -381.91089681 energy(sigma->0) = -381.88296246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6860205E-04 (-0.1698954E-02)
number of electron 183.9999871 magnetization
augmentation part 6.1815914 magnetization
Broyden mixing:
rms(total) = 0.37224E-01 rms(broyden)= 0.37116E-01
rms(prec ) = 0.44381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.9449 2.5762 1.0923 1.0923 1.0629 0.7146 0.7146 0.6242 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20524.96245756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42998600
PAW double counting = 18940.31354409 -18795.96509904
entropy T*S EENTRO = 0.04166571
eigenvalues EBANDS = -2168.15145077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.86892668 eV
energy without entropy = -381.91059238 energy(sigma->0) = -381.88281525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2528495E-02 (-0.6804675E-03)
number of electron 183.9999871 magnetization
augmentation part 6.1797507 magnetization
Broyden mixing:
rms(total) = 0.28423E-01 rms(broyden)= 0.28420E-01
rms(prec ) = 0.33964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
3.3878 2.4838 1.1981 1.1981 1.1705 0.8049 0.8049 0.6563 0.6563 0.4525
0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20533.19543082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53287400
PAW double counting = 18927.24045064 -18782.88198043
entropy T*S EENTRO = 0.04063796
eigenvalues EBANDS = -2160.03289142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87145517 eV
energy without entropy = -381.91209313 energy(sigma->0) = -381.88500116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8318212E-02 (-0.5186923E-03)
number of electron 183.9999871 magnetization
augmentation part 6.1785930 magnetization
Broyden mixing:
rms(total) = 0.10771E-01 rms(broyden)= 0.10654E-01
rms(prec ) = 0.15157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
3.9591 2.4439 1.6712 1.1412 1.1412 0.9423 0.9423 0.7414 0.6611 0.6611
0.4476 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20541.82901932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60660591
PAW double counting = 18912.83607356 -18768.47261110
entropy T*S EENTRO = 0.03929413
eigenvalues EBANDS = -2151.48500145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87977338 eV
energy without entropy = -381.91906751 energy(sigma->0) = -381.89287143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1099939E-01 (-0.2350736E-03)
number of electron 183.9999871 magnetization
augmentation part 6.1789035 magnetization
Broyden mixing:
rms(total) = 0.72899E-02 rms(broyden)= 0.72664E-02
rms(prec ) = 0.98386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
4.9612 2.4431 2.4431 1.2802 1.1077 1.1077 0.8709 0.8069 0.8069 0.6682
0.6682 0.4486 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20549.35754748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64726203
PAW double counting = 18901.03250229 -18756.66457379
entropy T*S EENTRO = 0.03939266
eigenvalues EBANDS = -2144.01269338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89077277 eV
energy without entropy = -381.93016543 energy(sigma->0) = -381.90390365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1064499E-01 (-0.1817664E-03)
number of electron 183.9999871 magnetization
augmentation part 6.1785037 magnetization
Broyden mixing:
rms(total) = 0.12560E-01 rms(broyden)= 0.12538E-01
rms(prec ) = 0.14188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
5.6743 2.6064 2.4211 1.2113 1.2113 1.1911 0.9120 0.9120 0.6618 0.6618
0.7745 0.7745 0.4494 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20554.44927598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66602124
PAW double counting = 18898.88866982 -18754.52059151
entropy T*S EENTRO = 0.03897657
eigenvalues EBANDS = -2138.95010280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90141776 eV
energy without entropy = -381.94039433 energy(sigma->0) = -381.91440995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5505528E-02 (-0.1106157E-03)
number of electron 183.9999871 magnetization
augmentation part 6.1786196 magnetization
Broyden mixing:
rms(total) = 0.46285E-02 rms(broyden)= 0.45739E-02
rms(prec ) = 0.54792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
6.0312 2.8527 2.4156 1.4566 1.4566 1.3035 0.9632 0.9632 0.8441 0.8441
0.6574 0.6574 0.6687 0.4493 0.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20556.03575385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66431831
PAW double counting = 18900.03878649 -18755.67015833
entropy T*S EENTRO = 0.03938614
eigenvalues EBANDS = -2137.36838695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90692329 eV
energy without entropy = -381.94630943 energy(sigma->0) = -381.92005200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7221715E-02 (-0.5822618E-04)
number of electron 183.9999871 magnetization
augmentation part 6.1783341 magnetization
Broyden mixing:
rms(total) = 0.34868E-02 rms(broyden)= 0.34813E-02
rms(prec ) = 0.40723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
6.7120 3.2122 2.3297 1.9676 1.2303 1.2303 1.0362 1.0362 0.8765 0.8765
0.6583 0.6583 0.4492 0.4492 0.6799 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.03251635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65572450
PAW double counting = 18907.70829028 -18763.33970559
entropy T*S EENTRO = 0.03920488
eigenvalues EBANDS = -2136.37002762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91414500 eV
energy without entropy = -381.95334988 energy(sigma->0) = -381.92721329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2544309E-02 (-0.1328374E-04)
number of electron 183.9999871 magnetization
augmentation part 6.1782895 magnetization
Broyden mixing:
rms(total) = 0.24318E-02 rms(broyden)= 0.24287E-02
rms(prec ) = 0.27845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
7.0563 3.3669 2.2305 2.2305 1.2369 1.2369 1.1116 1.1116 0.9365 0.9365
0.8248 0.8248 0.6604 0.6604 0.4492 0.4492 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.50589957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65233906
PAW double counting = 18909.20161756 -18764.83278985
entropy T*S EENTRO = 0.03930716
eigenvalues EBANDS = -2135.89614857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91668931 eV
energy without entropy = -381.95599647 energy(sigma->0) = -381.92979170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2171502E-02 (-0.1209490E-04)
number of electron 183.9999871 magnetization
augmentation part 6.1784799 magnetization
Broyden mixing:
rms(total) = 0.22146E-02 rms(broyden)= 0.22094E-02
rms(prec ) = 0.25007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
7.4844 3.8860 2.3107 2.3107 1.4728 1.4728 0.9813 0.9813 1.0637 1.0637
0.8650 0.8650 0.6608 0.6608 0.4492 0.4492 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.69498573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64762174
PAW double counting = 18909.45061875 -18765.08137215
entropy T*S EENTRO = 0.03939005
eigenvalues EBANDS = -2135.70501839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91886081 eV
energy without entropy = -381.95825087 energy(sigma->0) = -381.93199083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1504567E-02 (-0.7081232E-05)
number of electron 183.9999871 magnetization
augmentation part 6.1784311 magnetization
Broyden mixing:
rms(total) = 0.11999E-02 rms(broyden)= 0.11972E-02
rms(prec ) = 0.13543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
7.9139 4.3849 2.5370 2.5370 1.8355 1.3418 1.0791 1.0791 1.0713 1.0713
0.9810 0.8373 0.8373 0.6605 0.6605 0.4492 0.4492 0.7468 0.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.85429152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64592089
PAW double counting = 18910.71689648 -18766.34799542
entropy T*S EENTRO = 0.03933401
eigenvalues EBANDS = -2135.54511473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92036538 eV
energy without entropy = -381.95969939 energy(sigma->0) = -381.93347672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8073876E-03 (-0.3872404E-05)
number of electron 183.9999871 magnetization
augmentation part 6.1784216 magnetization
Broyden mixing:
rms(total) = 0.84117E-03 rms(broyden)= 0.84049E-03
rms(prec ) = 0.93520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
8.0760 4.6313 2.5683 2.5683 1.8109 1.1251 1.1251 1.2374 1.2374 1.1042
1.1042 0.8737 0.8737 0.6604 0.6604 0.4492 0.4492 0.7966 0.7966 0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.95044330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64511609
PAW double counting = 18910.33200803 -18765.96303200
entropy T*S EENTRO = 0.03931182
eigenvalues EBANDS = -2135.44901831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92117277 eV
energy without entropy = -381.96048459 energy(sigma->0) = -381.93427671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2612877E-03 (-0.7355276E-06)
number of electron 183.9999871 magnetization
augmentation part 6.1783514 magnetization
Broyden mixing:
rms(total) = 0.60786E-03 rms(broyden)= 0.60770E-03
rms(prec ) = 0.68046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.1792 4.8072 2.5768 2.5768 1.7948 1.7948 1.1562 1.1562 1.1908 1.1908
0.4492 0.4492 0.6605 0.6605 1.0921 0.8605 0.8605 0.9194 0.9194 0.7551
0.6865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20557.99302656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64573674
PAW double counting = 18910.25883215 -18765.89001025
entropy T*S EENTRO = 0.03929952
eigenvalues EBANDS = -2135.40715056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92143406 eV
energy without entropy = -381.96073358 energy(sigma->0) = -381.93453390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1873318E-03 (-0.5385265E-06)
number of electron 183.9999871 magnetization
augmentation part 6.1783245 magnetization
Broyden mixing:
rms(total) = 0.29633E-03 rms(broyden)= 0.29502E-03
rms(prec ) = 0.35231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
8.3606 5.1999 2.9090 2.6115 1.8952 1.8952 1.1921 1.1921 1.1636 1.1636
1.1872 1.0748 1.0748 0.6605 0.6605 0.4492 0.4492 0.8536 0.8536 0.8050
0.8050 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.01058384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64548849
PAW double counting = 18909.85571240 -18765.48690292
entropy T*S EENTRO = 0.03929884
eigenvalues EBANDS = -2135.38951926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92162139 eV
energy without entropy = -381.96092023 energy(sigma->0) = -381.93472100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1299240E-03 (-0.4218016E-06)
number of electron 183.9999871 magnetization
augmentation part 6.1783194 magnetization
Broyden mixing:
rms(total) = 0.20886E-03 rms(broyden)= 0.20822E-03
rms(prec ) = 0.23972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
8.5194 5.5286 2.9176 2.5689 2.0032 2.0032 1.3778 1.3778 1.1947 1.1947
1.0873 1.0873 0.4492 0.4492 0.6605 0.6605 1.0117 1.0117 0.8510 0.8510
0.8114 0.8114 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.02363833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64531472
PAW double counting = 18909.50763213 -18765.13874769
entropy T*S EENTRO = 0.03929402
eigenvalues EBANDS = -2135.37649105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92175131 eV
energy without entropy = -381.96104533 energy(sigma->0) = -381.93484932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3932635E-04 (-0.1830597E-06)
number of electron 183.9999871 magnetization
augmentation part 6.1783249 magnetization
Broyden mixing:
rms(total) = 0.28571E-03 rms(broyden)= 0.28530E-03
rms(prec ) = 0.31910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
8.5751 5.7918 3.1587 2.5127 2.3829 2.3829 1.4399 1.4399 1.1043 1.1043
0.4492 0.4492 0.6605 0.6605 1.1632 1.1632 1.1292 0.8593 0.8593 0.9569
0.9569 0.8276 0.8276 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.02176570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64502296
PAW double counting = 18909.57113483 -18765.20221469
entropy T*S EENTRO = 0.03928688
eigenvalues EBANDS = -2135.37813982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92179064 eV
energy without entropy = -381.96107752 energy(sigma->0) = -381.93488627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4811655E-04 (-0.1702161E-06)
number of electron 183.9999871 magnetization
augmentation part 6.1783354 magnetization
Broyden mixing:
rms(total) = 0.14818E-03 rms(broyden)= 0.14780E-03
rms(prec ) = 0.16360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
8.6965 6.0692 3.3851 2.4909 2.4271 1.5665 1.5665 1.5634 1.5634 1.4716
1.1738 1.1738 1.1005 1.1005 0.4492 0.4492 0.6605 0.6605 0.8583 0.8583
0.9167 0.9167 0.8076 0.8076 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.03031832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64512738
PAW double counting = 18909.54380699 -18765.17487210
entropy T*S EENTRO = 0.03928990
eigenvalues EBANDS = -2135.36975751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92183875 eV
energy without entropy = -381.96112866 energy(sigma->0) = -381.93493539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1413994E-04 (-0.7242788E-07)
number of electron 183.9999871 magnetization
augmentation part 6.1783396 magnetization
Broyden mixing:
rms(total) = 0.11464E-03 rms(broyden)= 0.11396E-03
rms(prec ) = 0.12846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
8.6804 6.3075 3.7577 2.5973 2.3331 2.1794 2.1794 1.3894 1.3894 1.1189
1.1189 1.2147 1.1575 1.1575 0.4492 0.4492 0.6605 0.6605 0.9571 0.9571
0.8565 0.8565 0.8381 0.8381 0.8049 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.03310208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64507272
PAW double counting = 18909.51878606 -18765.14988720
entropy T*S EENTRO = 0.03929520
eigenvalues EBANDS = -2135.36690250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92185289 eV
energy without entropy = -381.96114810 energy(sigma->0) = -381.93495130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1313252E-04 (-0.4937706E-07)
number of electron 183.9999871 magnetization
augmentation part 6.1783428 magnetization
Broyden mixing:
rms(total) = 0.51292E-04 rms(broyden)= 0.51217E-04
rms(prec ) = 0.58861E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
8.7569 6.7746 4.1983 2.6987 2.4877 1.7658 1.7658 1.3719 1.3719 1.5054
1.5054 1.1334 1.1334 0.4492 0.4492 0.6605 0.6605 1.1172 1.1172 0.8591
0.8591 0.9595 0.8962 0.8962 0.6799 0.7830 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.03727832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64509277
PAW double counting = 18909.49670816 -18765.12780115
entropy T*S EENTRO = 0.03929251
eigenvalues EBANDS = -2135.36276490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92186603 eV
energy without entropy = -381.96115854 energy(sigma->0) = -381.93496353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5061447E-05 (-0.2118796E-07)
number of electron 183.9999871 magnetization
augmentation part 6.1783428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14204.18317931
-Hartree energ DENC = -20558.04016029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64513903
PAW double counting = 18909.52785672 -18765.15895176
entropy T*S EENTRO = 0.03929267
eigenvalues EBANDS = -2135.35993237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92187109 eV
energy without entropy = -381.96116376 energy(sigma->0) = -381.93496864
--------------------------------------------------------------------------------------------------------
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 -57.5383 2 -57.3557 3 -57.9304 4 -57.6634 5 -57.6304
6 -58.0319 7 -92.9531 8 -93.4842 9 -93.1288 10 -92.8306
11 -92.7448 12 -93.2572 13 -93.5696 14 -93.1304 15 -92.7045
16 -93.0630 17 -79.2769 18 -79.6420 19 -80.4087 20 -80.2299
21 -79.5402 22 -79.8404 23 -80.4987 24 -80.3186 25 -71.9195
26 -72.2155 27 -72.2582 28 -71.9654 29 -72.3635 30 -72.2933
31 -41.6619 32 -41.5505 33 -43.2169 34 -41.1857 35 -41.1278
36 -41.2652 37 -41.7159 38 -41.7466 39 -41.6720 40 -44.7098
41 -44.6403 42 -39.7606 43 -39.8819 44 -39.5982 45 -39.8108
46 -39.8044 47 -39.9076 48 -42.8049 49 -42.9807 50 -42.7900
51 -42.9935 52 -41.7691 53 -41.7131 54 -43.6069 55 -41.4787
56 -41.3607 57 -41.4457 58 -41.8184 59 -41.8568 60 -41.8151
61 -44.9468 62 -44.5714 63 -39.8249 64 -39.8694 65 -39.7330
66 -39.5992 67 -39.9603 68 -40.0390 69 -45.7368 70 -45.2824
71 -42.4806 72 -42.8025
E-fermi : -5.1312 XC(G=0): -1.0334 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0854 2.00000
2 -24.9799 2.00000
3 -24.4903 2.00000
4 -24.4169 2.00000
5 -24.1932 2.00000
6 -23.9655 2.00000
7 -23.6926 2.00000
8 -23.3951 2.00000
9 -21.4866 2.00000
10 -20.4347 2.00000
11 -20.3015 2.00000
12 -20.2686 2.00000
13 -19.6176 2.00000
14 -19.4227 2.00000
15 -17.3119 2.00000
16 -17.1682 2.00000
17 -16.8281 2.00000
18 -16.6395 2.00000
19 -16.4288 2.00000
20 -16.2263 2.00000
21 -13.7298 2.00000
22 -13.5618 2.00000
23 -13.3861 2.00000
24 -13.1789 2.00000
25 -12.8606 2.00000
26 -12.8503 2.00000
27 -12.7768 2.00000
28 -12.5653 2.00000
29 -12.4946 2.00000
30 -12.2767 2.00000
31 -12.0588 2.00000
32 -11.7246 2.00000
33 -11.5945 2.00000
34 -11.3481 2.00000
35 -11.3056 2.00000
36 -11.0572 2.00000
37 -10.5382 2.00000
38 -10.4674 2.00000
39 -10.2495 2.00000
40 -10.1258 2.00000
41 -10.0282 2.00000
42 -9.8758 2.00000
43 -9.8704 2.00000
44 -9.7374 2.00000
45 -9.7050 2.00000
46 -9.6591 2.00000
47 -9.5127 2.00000
48 -9.4938 2.00000
49 -9.4130 2.00000
50 -9.3616 2.00000
51 -9.2903 2.00000
52 -9.1855 2.00000
53 -9.1405 2.00000
54 -9.0936 2.00000
55 -9.0733 2.00000
56 -8.9185 2.00000
57 -8.8207 2.00000
58 -8.6806 2.00000
59 -8.6686 2.00000
60 -8.6178 2.00000
61 -8.4530 2.00000
62 -8.4022 2.00000
63 -8.2353 2.00000
64 -8.1520 2.00000
65 -8.1469 2.00000
66 -8.0543 2.00000
67 -7.9920 2.00000
68 -7.8878 2.00000
69 -7.8688 2.00000
70 -7.7507 2.00000
71 -7.6169 2.00000
72 -7.4503 2.00000
73 -7.4340 2.00000
74 -7.3146 2.00000
75 -7.2236 2.00000
76 -7.1105 2.00000
77 -7.0401 2.00000
78 -7.0049 2.00000
79 -6.8802 2.00000
80 -6.8331 2.00000
81 -6.7696 2.00000
82 -6.7093 2.00000
83 -6.7036 2.00000
84 -6.4873 2.00000
85 -6.1329 2.00000
86 -6.0832 2.00000
87 -5.9064 2.00000
88 -5.8490 2.00000
89 -5.6019 2.00434
90 -5.3532 2.06619
91 -5.3098 2.02043
92 -5.2682 1.90904
93 -0.8516 -0.00000
94 -0.7497 -0.00000
95 -0.3751 -0.00000
96 -0.3430 -0.00000
97 -0.2007 -0.00000
98 -0.0959 -0.00000
99 -0.0412 -0.00000
100 -0.0216 -0.00000
101 0.1555 -0.00000
102 0.2373 0.00000
103 0.2747 0.00000
104 0.3453 0.00000
105 0.3672 0.00000
106 0.3996 0.00000
107 0.5084 0.00000
108 0.5266 0.00000
109 0.5464 0.00000
110 0.6002 0.00000
111 0.6249 0.00000
112 0.6590 0.00000
113 0.6693 0.00000
114 0.7082 0.00000
115 0.7443 0.00000
116 0.7627 0.00000
117 0.8061 0.00000
118 0.8220 0.00000
119 0.8400 0.00000
120 0.8482 0.00000
121 0.8994 0.00000
122 0.9223 0.00000
123 0.9362 0.00000
124 1.0355 0.00000
125 1.0605 0.00000
126 1.0787 0.00000
127 1.0865 0.00000
128 1.1144 0.00000
129 1.1592 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.002 -0.003 8.442 -0.003 0.005
0.003 0.004 0.002 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.233 -3.062 0.096 0.202 -0.036 0.014 0.031 -0.006
-3.062 1.324 -0.074 -0.159 0.038 -0.008 -0.017 0.004
0.096 -0.074 1.588 -0.002 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.002 1.583 -0.002 -0.003 0.130 -0.002
-0.036 0.038 -0.005 -0.002 1.599 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.130 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5022.56815 3859.81577 5321.78664 612.24368 -445.26888 1379.59660
Hartree 7013.42798 5970.58872 7574.02982 522.97088 -380.53602 1328.40901
E(xc) -724.29096 -724.58113 -724.29682 0.29619 -0.36001 -0.07474
Local -14027.65933-11808.87890-14865.77563 -1130.66946 805.71704 -2709.12104
n-local -67.11024 -65.25306 -66.66370 -0.44689 0.63745 -1.64660
augment 11.03625 10.05953 10.22284 -0.28594 1.39452 -0.05879
Kinetic 2750.18119 2745.90300 2723.16612 -7.07392 21.13695 3.91961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0842206 0.4166668 -14.7679760 -2.9654671 2.7210526 1.0240557
in kB -1.6171703 0.0741749 -2.6289907 -0.5279116 0.4844010 0.1823021
external PRESSURE = -1.3906620 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
-----------------------------------------------------------------------------------------------
0.976E+02 -.312E+02 -.107E+03 -.964E+02 0.299E+02 0.104E+03 -.134E+01 0.140E+01 0.321E+01 -.165E-04 -.170E-04 0.946E-04
0.546E+02 0.183E+03 0.296E+02 -.543E+02 -.179E+03 -.294E+02 -.293E+00 -.300E+01 -.164E+00 0.329E-04 -.733E-04 0.285E-04
0.152E+03 0.112E+03 0.249E+02 -.151E+03 -.109E+03 -.247E+02 -.158E+01 -.267E+01 -.236E+00 -.171E-04 -.422E-06 0.144E-04
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0.760E+02 -.580E+02 -.887E+02 -.734E+02 0.573E+02 0.872E+02 -.281E+01 0.919E+00 0.135E+01 -.303E-05 0.931E-04 0.125E-03
0.539E+02 -.150E+03 -.649E+02 -.517E+02 0.148E+03 0.637E+02 -.228E+01 0.167E+01 0.118E+01 -.141E-04 -.359E-04 0.831E-04
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0.591E+02 0.972E+02 0.878E+02 -.603E+02 -.983E+02 -.893E+02 0.427E+00 0.157E+01 0.110E+01 -.593E-04 -.392E-04 -.327E-04
0.704E+02 0.108E+03 -.108E+03 -.734E+02 -.108E+03 0.109E+03 0.377E+01 0.775E+00 -.225E-01 0.728E-05 -.327E-04 0.139E-03
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0.653E+02 -.542E+02 -.109E+03 -.700E+02 0.516E+02 0.128E+03 0.589E+01 0.309E+01 -.182E+02 0.180E-03 -.843E-04 0.184E-03
0.615E+02 -.110E+03 0.243E+03 -.280E+02 0.101E+03 -.241E+03 -.335E+02 0.873E+01 -.186E+01 0.232E-04 -.966E-04 -.678E-05
0.232E+03 -.228E+03 -.502E+02 -.217E+03 0.260E+03 0.410E+02 -.155E+02 -.328E+02 0.927E+01 0.459E-05 -.809E-04 0.132E-03
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-.982E+01 0.498E+02 -.332E+01 0.955E+01 -.519E+02 0.366E+01 0.333E+00 0.220E+01 -.373E+00 -.312E-03 -.622E-04 0.276E-03
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0.437E+02 0.282E+02 -.717E+02 -.453E+02 -.309E+02 0.759E+02 0.163E+01 0.274E+01 -.419E+01 -.365E-05 0.410E-05 0.254E-04
0.893E+01 -.738E+02 -.427E+02 -.782E+01 0.785E+02 0.445E+02 -.112E+01 -.483E+01 -.176E+01 -.636E-05 -.118E-04 0.252E-04
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0.490E+02 0.583E+02 0.413E+02 -.531E+02 -.601E+02 -.447E+02 0.393E+01 0.175E+01 0.331E+01 0.265E-04 -.100E-04 0.124E-04
0.712E+02 0.146E+02 0.467E+02 -.751E+02 -.141E+02 -.504E+02 0.388E+01 -.527E+00 0.366E+01 -.696E-05 0.119E-05 -.769E-05
0.558E+02 0.408E+02 -.475E+02 -.580E+02 -.425E+02 0.519E+02 0.223E+01 0.180E+01 -.449E+01 -.732E-05 0.171E-05 0.242E-04
0.216E+01 0.674E+02 0.277E+02 0.104E+01 -.712E+02 -.294E+02 -.328E+01 0.386E+01 0.173E+01 0.633E-05 -.654E-05 -.385E-05
0.631E+02 -.599E+02 0.936E+02 -.675E+02 0.638E+02 -.992E+02 0.449E+01 -.398E+01 0.566E+01 0.299E-05 -.145E-04 -.108E-04
0.112E+03 -.697E+00 -.456E+02 -.119E+03 -.104E+01 0.489E+02 0.727E+01 0.175E+01 -.341E+01 -.110E-04 -.143E-04 0.311E-04
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0.746E+01 -.625E+02 -.268E+02 -.755E+01 0.651E+02 0.288E+02 0.502E-01 -.250E+01 -.195E+01 -.793E-05 -.291E-04 0.283E-04
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-.701E+01 0.220E+02 0.562E+02 0.715E+01 -.227E+02 -.592E+02 -.101E+00 0.713E+00 0.300E+01 -.342E-04 -.298E-04 -.320E-04
0.258E+02 0.598E+02 -.126E+01 -.280E+02 -.620E+02 -.108E+00 0.200E+01 0.206E+01 0.132E+01 0.129E-04 0.283E-04 0.348E-04
-.176E+02 0.438E+02 -.315E+02 0.204E+02 -.454E+02 0.328E+02 -.258E+01 0.146E+01 -.126E+01 -.646E-04 0.256E-04 0.488E-05
0.851E+02 -.185E+02 -.268E+02 -.911E+02 0.204E+02 0.259E+02 0.652E+01 -.209E+01 0.102E+01 0.127E-03 -.408E-04 0.289E-04
-.191E+02 -.426E+02 -.792E+02 0.226E+02 0.469E+02 0.841E+02 -.343E+01 -.417E+01 -.485E+01 -.697E-04 -.770E-04 -.889E-04
-.382E+02 -.390E+02 0.705E+02 0.422E+02 0.410E+02 -.749E+02 -.431E+01 -.212E+01 0.496E+01 0.493E-04 0.417E-04 -.898E-04
-.376E-01 -.534E+02 -.592E+02 0.127E+01 0.566E+02 0.654E+02 -.124E+01 -.318E+01 -.635E+01 -.141E-04 0.493E-04 0.980E-04
-.207E+02 -.102E+02 -.857E+02 0.202E+02 0.103E+02 0.910E+02 0.474E+00 -.112E+00 -.524E+01 0.382E-06 0.920E-05 0.130E-04
-.933E+02 0.167E+02 -.800E+01 0.984E+02 -.186E+02 0.709E+01 -.491E+01 0.191E+01 0.848E+00 -.352E-05 0.460E-05 0.326E-06
-.350E+02 -.641E+02 0.732E+02 0.379E+02 0.713E+02 -.761E+02 -.286E+01 -.710E+01 0.279E+01 0.176E-04 0.134E-04 -.318E-04
0.144E+02 -.333E+01 -.813E+02 -.144E+02 0.225E+01 0.868E+02 0.119E-01 0.109E+01 -.534E+01 -.109E-04 0.180E-04 0.372E-04
0.412E+02 0.236E+02 0.482E+01 -.444E+02 -.272E+02 -.717E+01 0.338E+01 0.353E+01 0.235E+01 0.726E-05 0.149E-04 0.370E-04
0.392E+02 -.654E+02 -.110E+02 -.411E+02 0.698E+02 0.104E+02 0.200E+01 -.470E+01 0.676E+00 -.193E-05 0.155E-04 0.287E-04
0.110E+02 -.819E+02 0.140E+02 -.111E+02 0.868E+02 -.161E+02 0.163E+00 -.489E+01 0.216E+01 -.329E-05 -.196E-04 0.171E-04
0.430E+01 -.353E+02 -.736E+02 -.410E+01 0.359E+02 0.789E+02 -.216E+00 -.551E+00 -.532E+01 -.433E-05 -.738E-05 0.377E-04
0.620E+02 -.148E+02 -.245E+00 -.667E+02 0.125E+02 -.880E+00 0.472E+01 0.233E+01 0.115E+01 -.562E-05 -.738E-05 0.166E-04
-.375E+02 -.895E+02 0.872E+02 0.400E+02 0.964E+02 -.927E+02 -.230E+01 -.647E+01 0.520E+01 0.815E-05 -.111E-04 -.322E-04
-.376E+02 -.890E+02 -.695E+02 0.379E+02 0.941E+02 0.743E+02 -.371E+00 -.571E+01 -.532E+01 -.986E-05 -.956E-05 0.266E-04
-.467E+02 0.149E+02 0.510E+02 0.473E+02 -.151E+02 -.538E+02 -.735E+00 0.142E+00 0.293E+01 0.400E-04 0.284E-05 -.217E-04
-.713E+02 0.256E+02 -.189E+02 0.737E+02 -.264E+02 0.206E+02 -.246E+01 0.845E+00 -.168E+01 0.369E-04 -.115E-04 0.543E-05
0.377E+02 0.438E+02 0.190E-01 -.404E+02 -.451E+02 0.952E+00 0.262E+01 0.136E+01 -.903E+00 -.261E-04 -.208E-04 -.105E-05
0.708E+01 0.166E+01 0.523E+02 -.755E+01 -.163E+00 -.544E+02 0.524E+00 -.167E+01 0.240E+01 -.223E-05 -.461E-05 -.249E-04
0.372E+02 -.262E+01 -.274E+02 -.397E+02 0.478E+01 0.276E+02 0.237E+01 -.206E+01 -.766E-01 -.173E-04 0.195E-05 0.294E-04
0.187E+02 0.567E+02 -.250E+02 -.198E+02 -.596E+02 0.254E+02 0.115E+01 0.290E+01 -.293E+00 -.342E-05 -.116E-04 0.930E-05
-.271E+02 -.712E+02 -.537E+02 0.306E+02 0.937E+02 0.578E+02 -.157E+01 -.116E+02 -.200E+01 0.242E-05 -.157E-04 0.945E-05
-.821E+02 0.683E+02 -.431E+02 0.979E+02 -.812E+02 0.460E+02 -.847E+01 0.720E+01 -.148E+01 -.493E-05 0.124E-04 -.288E-05
-.675E+02 0.141E+02 0.616E+02 0.702E+02 -.133E+02 -.641E+02 -.429E+01 -.107E+01 0.392E+01 0.504E-04 0.248E-04 -.235E-04
-.364E+02 0.821E+02 -.309E+02 0.380E+02 -.865E+02 0.343E+02 -.202E+01 0.504E+01 -.385E+01 0.225E-04 -.211E-04 0.400E-04
-----------------------------------------------------------------------------------------------
0.455E+02 -.550E+02 -.283E+02 -.568E-13 -.369E-12 0.853E-13 -.455E+02 0.550E+02 0.284E+02 0.848E-04 -.108E-02 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22621 10.56536 4.71496 -0.129576 0.061211 -0.096714
7.78983 7.96270 3.96956 0.068106 0.154197 0.050488
3.87921 9.13980 3.22785 0.055083 -0.039151 0.007759
19.56428 12.74890 7.48387 -0.182243 -0.142572 -0.019999
16.65962 11.59355 7.47507 -0.153216 0.306557 -0.157933
18.08091 15.48976 7.48423 -0.041866 0.072844 -0.000632
7.84302 9.82937 4.08641 -0.243860 -0.104987 -0.398789
4.82394 10.73770 3.49557 0.039786 -0.153951 0.030598
10.59055 10.81748 5.22325 -0.429592 -0.656846 -0.223425
13.27558 9.52680 5.23984 0.004896 -0.075326 0.360600
11.01644 8.45247 7.10033 0.083090 0.493887 -0.389889
18.37639 11.46719 6.74977 0.228126 -0.097983 0.077528
19.50017 14.47951 6.81083 -0.074959 -0.057202 -0.109003
19.29536 8.41611 6.70957 0.133177 -0.133203 -0.355419
17.36341 6.39051 5.66584 -0.770780 0.495964 -0.444624
17.21026 7.31800 8.59192 0.803438 0.251757 0.413641
8.23605 10.51811 2.63046 -0.425657 0.115332 -0.194128
9.02076 10.21760 5.14774 1.141944 0.455813 0.450139
5.56068 11.24945 2.08265 -0.005026 0.058185 -0.114785
3.76059 11.95619 3.88523 -0.198496 0.077540 0.113104
18.35172 11.63378 5.10307 -0.122652 -0.178364 0.139466
18.96698 9.96375 7.12303 -0.126095 0.454022 0.047772
19.35676 14.27792 5.15042 -0.113078 -0.407803 0.354583
20.93000 15.29478 7.03692 0.176124 0.674406 0.573553
11.62937 9.54376 5.84526 0.053311 0.089573 -0.030338
10.15739 9.23250 8.36429 -0.655371 0.075891 -0.012464
13.96354 11.11645 5.36647 0.077801 -0.119618 -0.555164
17.93596 7.37229 6.97068 0.150305 0.325695 0.910884
18.32947 7.72038 9.94261 -9.980431 -5.576599 -4.706038
18.38579 5.15974 5.11947 2.594227 -1.119258 -1.269981
5.87704 9.98695 5.58679 -0.006968 0.015233 0.027476
6.46036 11.58486 5.07590 -0.002001 -0.069336 -0.000012
7.45250 10.89091 2.15215 0.354273 -0.153229 0.212262
7.64002 7.51348 4.96061 -0.025798 -0.058365 0.050033
8.74314 7.58505 3.57142 0.011731 0.003092 -0.012158
6.98967 7.61937 3.30580 -0.129242 -0.079999 -0.103220
3.08163 9.25883 2.47689 0.033145 -0.002835 0.024888
3.41783 8.77981 4.16277 0.010842 0.018159 -0.044030
4.56178 8.34885 2.87358 -0.070078 0.040772 0.016116
5.01057 11.71178 1.42778 0.043550 -0.050765 0.079067
2.90782 11.71928 4.28743 0.154303 0.017374 -0.066015
11.07821 11.20367 3.85670 -0.071370 -0.017836 0.198349
10.55878 11.98543 6.13183 -0.039504 0.140934 0.094544
13.99514 8.45785 6.04632 -0.165197 0.242522 -0.225249
13.33498 9.19282 3.78500 0.036928 0.027822 0.021835
10.07790 7.48936 6.48638 -0.129873 -0.164823 -0.046530
12.19890 7.79079 7.67593 0.219113 -0.175102 0.125701
9.19277 9.55653 8.20786 0.495712 -0.148134 0.088573
10.63775 9.82593 9.03168 0.033884 0.088727 0.082524
14.61795 11.43056 4.63360 -0.326471 -0.120563 0.486157
14.14986 11.55795 6.26394 -0.003999 -0.008499 -0.105839
19.45420 12.78242 8.58166 -0.057717 -0.006401 -0.012812
20.57687 12.35962 7.29739 0.130323 -0.011845 -0.056313
18.69917 12.49265 4.79407 0.078267 0.170231 -0.086521
16.66773 11.38135 8.54934 0.001525 0.004543 0.188711
15.97197 10.87796 6.99749 0.145618 -0.019376 0.000855
16.23539 12.61168 7.32651 0.159161 -0.294590 0.065678
18.05936 16.49743 7.03683 0.000385 -0.040402 0.044067
18.13909 15.59957 8.57930 -0.014664 0.009874 -0.034440
17.12170 15.00511 7.24813 -0.022510 0.009488 0.025508
19.61510 15.01378 4.58982 0.134338 0.378278 -0.298018
20.94602 16.01010 7.71539 -0.017956 -0.579121 -0.548747
19.65468 8.31956 5.25106 -0.049942 0.000104 0.150852
20.47543 8.00761 7.52312 -0.006379 -0.001331 0.054164
16.10340 5.74322 6.13636 -0.007114 0.048948 0.067841
17.11034 7.24947 4.44486 0.059697 -0.173665 0.317531
16.10281 8.30408 8.64940 -0.060032 0.098539 0.159553
16.68668 5.93481 8.74172 0.023873 -0.051975 0.167902
18.45694 8.56188 10.08398 1.879650 10.879492 2.065387
19.00326 7.16536 10.05481 7.278857 -5.653531 1.453149
19.17833 5.36432 4.41665 -1.646567 -0.277826 1.363940
18.70701 4.38210 5.73170 -0.388311 0.665410 -0.443549
-----------------------------------------------------------------------------------
total drift: 0.053133 -0.022720 0.019337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9218710882 eV
energy without entropy= -381.9611637551 energy(sigma->0) = -381.93496864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.490 0.013 2.175
2 0.672 1.508 0.017 2.197
3 0.671 1.501 0.017 2.189
4 0.671 1.492 0.013 2.177
5 0.672 1.503 0.017 2.192
6 0.672 1.505 0.017 2.193
7 0.668 0.968 0.341 1.977
8 0.672 0.958 0.319 1.949
9 0.676 0.944 0.250 1.870
10 0.676 0.969 0.231 1.876
11 0.681 0.987 0.236 1.905
12 0.665 0.952 0.329 1.945
13 0.673 0.963 0.320 1.956
14 0.674 0.969 0.279 1.922
15 0.680 0.997 0.254 1.931
16 0.678 0.954 0.209 1.841
17 1.245 2.941 0.010 4.196
18 1.236 2.967 0.005 4.208
19 1.241 2.953 0.010 4.204
20 1.244 2.945 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.241 2.959 0.010 4.210
24 1.245 2.936 0.010 4.192
25 0.974 2.182 0.006 3.161
26 0.962 2.236 0.014 3.212
27 0.961 2.228 0.013 3.202
28 0.974 2.200 0.006 3.180
29 0.982 2.389 0.022 3.393
30 0.964 2.205 0.012 3.182
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.145 0.006 0.000 0.151
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.150 0.001 0.000 0.150
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.149
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.154
47 0.154 0.001 0.000 0.154
48 0.157 0.004 0.000 0.161
49 0.162 0.004 0.000 0.166
50 0.156 0.004 0.000 0.160
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.163
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.157 0.006 0.000 0.164
62 0.150 0.005 0.000 0.156
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.215 0.008 0.001 0.223
70 0.207 0.007 0.001 0.215
71 0.146 0.003 0.000 0.150
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.18 55.84 3.01 92.04
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 667.311
User time (sec): 585.664
System time (sec): 81.647
Elapsed time (sec): 668.443
Maximum memory used (kb): 1304640.
Average memory used (kb): N/A
Minor page faults: 378896
Major page faults: 0
Voluntary context switches: 13765