./iterations/neb0_image01_iter21_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:35:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.518 0.518- 9 1.64 7 1.65
19 0.433 0.592 0.509- 40 0.97 8 1.69
20 0.433 0.609 0.327- 41 0.97 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 14 1.64 12 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.74 10 1.75 11 1.76
26 0.204 0.398 0.408- 49 1.02 48 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76
29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 72 1.01 71 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.97
42 0.228 0.567 0.639- 9 1.50
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.11
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 30 1.01
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)
0.358150990 0.546642380 0.414001250
0.353726650 0.434805350 0.559452410
0.451021110 0.477261410 0.395036150
0.632698160 0.645978750 0.348971050
0.600644240 0.551556760 0.501274740
0.645224140 0.751505800 0.502656720
0.334703780 0.520056870 0.524738960
0.419782060 0.557468720 0.409667070
0.229366060 0.522692280 0.559012710
0.187261560 0.436477870 0.700554380
0.210278250 0.377076640 0.518060670
0.589572300 0.583548480 0.386412700
0.627052260 0.734480720 0.385493860
0.583994490 0.458735870 0.246283820
0.552924640 0.324220940 0.312832800
0.651082510 0.355197390 0.314592130
0.347965720 0.576871310 0.600744530
0.279831860 0.518486640 0.517663080
0.432784170 0.592262000 0.508645460
0.432976880 0.608887960 0.326661280
0.539264760 0.618924040 0.380717080
0.590385610 0.518883550 0.319225670
0.572222890 0.749308740 0.373936220
0.654838690 0.783803800 0.315611460
0.209754750 0.444762790 0.593133820
0.204224370 0.398216250 0.407684460
0.136876240 0.475501490 0.720752060
0.596542380 0.380521160 0.289223050
0.692125800 0.401358040 0.263482480
0.528944260 0.281067720 0.225738160
0.348109320 0.510879260 0.361728230
0.342501230 0.594995980 0.397016920
0.377836140 0.595183060 0.591190560
0.345011710 0.396235320 0.510103250
0.337991190 0.420980080 0.623130920
0.390048560 0.433579570 0.569422170
0.487106960 0.486751070 0.391976300
0.441446060 0.452940590 0.332089040
0.444862370 0.441710930 0.449546370
0.463436810 0.607152600 0.514864730
0.464892380 0.611974910 0.315310140
0.227722940 0.567031630 0.639226990
0.200524420 0.550963540 0.487279910
0.180603810 0.363321170 0.714894720
0.218851760 0.465607000 0.766671570
0.253590520 0.340442170 0.523903310
0.172708140 0.332379290 0.544707970
0.231220650 0.412858710 0.371607620
0.176239920 0.421604400 0.385510040
0.136085120 0.525087990 0.735778770
0.108846000 0.461701620 0.687288860
0.666093280 0.627622500 0.367690370
0.631931550 0.646783180 0.275322500
0.541405330 0.668014160 0.375928690
0.632745910 0.524982740 0.504039760
0.574523510 0.516032720 0.521596760
0.601527140 0.592110970 0.550836040
0.639960780 0.804293030 0.520822180
0.680814540 0.740105260 0.512013290
0.626226150 0.720951160 0.550390340
0.561797800 0.795163360 0.371044510
0.672740430 0.819507460 0.340661080
0.536336040 0.456647400 0.217573390
0.613198470 0.474677900 0.168720240
0.572835890 0.273436210 0.373981130
0.516093370 0.362072610 0.356108070
0.660330270 0.361290690 0.412089830
0.654871250 0.283746600 0.286456020
0.705377130 0.442216440 0.293753740
0.695084280 0.404337570 0.196022130
0.506812380 0.304307510 0.184996200
0.546359190 0.245694160 0.191996800
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)
0.35815099 0.54664238 0.41400125
0.35372665 0.43480535 0.55945241
0.45102111 0.47726141 0.39503615
0.63269816 0.64597875 0.34897105
0.60064424 0.55155676 0.50127474
0.64522414 0.75150580 0.50265672
0.33470378 0.52005687 0.52473896
0.41978206 0.55746872 0.40966707
0.22936606 0.52269228 0.55901271
0.18726156 0.43647787 0.70055438
0.21027825 0.37707664 0.51806067
0.58957230 0.58354848 0.38641270
0.62705226 0.73448072 0.38549386
0.58399449 0.45873587 0.24628382
0.55292464 0.32422094 0.31283280
0.65108251 0.35519739 0.31459213
0.34796572 0.57687131 0.60074453
0.27983186 0.51848664 0.51766308
0.43278417 0.59226200 0.50864546
0.43297688 0.60888796 0.32666128
0.53926476 0.61892404 0.38071708
0.59038561 0.51888355 0.31922567
0.57222289 0.74930874 0.37393622
0.65483869 0.78380380 0.31561146
0.20975475 0.44476279 0.59313382
0.20422437 0.39821625 0.40768446
0.13687624 0.47550149 0.72075206
0.59654238 0.38052116 0.28922305
0.69212580 0.40135804 0.26348248
0.52894426 0.28106772 0.22573816
0.34810932 0.51087926 0.36172823
0.34250123 0.59499598 0.39701692
0.37783614 0.59518306 0.59119056
0.34501171 0.39623532 0.51010325
0.33799119 0.42098008 0.62313092
0.39004856 0.43357957 0.56942217
0.48710696 0.48675107 0.39197630
0.44144606 0.45294059 0.33208904
0.44486237 0.44171093 0.44954637
0.46343681 0.60715260 0.51486473
0.46489238 0.61197491 0.31531014
0.22772294 0.56703163 0.63922699
0.20052442 0.55096354 0.48727991
0.18060381 0.36332117 0.71489472
0.21885176 0.46560700 0.76667157
0.25359052 0.34044217 0.52390331
0.17270814 0.33237929 0.54470797
0.23122065 0.41285871 0.37160762
0.17623992 0.42160440 0.38551004
0.13608512 0.52508799 0.73577877
0.10884600 0.46170162 0.68728886
0.66609328 0.62762250 0.36769037
0.63193155 0.64678318 0.27532250
0.54140533 0.66801416 0.37592869
0.63274591 0.52498274 0.50403976
0.57452351 0.51603272 0.52159676
0.60152714 0.59211097 0.55083604
0.63996078 0.80429303 0.52082218
0.68081454 0.74010526 0.51201329
0.62622615 0.72095116 0.55039034
0.56179780 0.79516336 0.37104451
0.67274043 0.81950746 0.34066108
0.53633604 0.45664740 0.21757339
0.61319847 0.47467790 0.16872024
0.57283589 0.27343621 0.37398113
0.51609337 0.36207261 0.35610807
0.66033027 0.36129069 0.41208983
0.65487125 0.28374660 0.28645602
0.70537713 0.44221644 0.29375374
0.69508428 0.40433757 0.19602213
0.50681238 0.30430751 0.18499620
0.54635919 0.24569416 0.19199680
position of ions in cartesian coordinates (Angst):
10.74452970 10.93284760 6.21001875
10.61179950 8.69610700 8.39178615
13.53063330 9.54522820 5.92554225
18.98094480 12.91957500 5.23456575
18.01932720 11.03113520 7.51912110
19.35672420 15.03011600 7.53985080
10.04111340 10.40113740 7.87108440
12.59346180 11.14937440 6.14500605
6.88098180 10.45384560 8.38519065
5.61784680 8.72955740 10.50831570
6.30834750 7.54153280 7.77091005
17.68716900 11.67096960 5.79619050
18.81156780 14.68961440 5.78240790
17.51983470 9.17471740 3.69425730
16.58773920 6.48441880 4.69249200
19.53247530 7.10394780 4.71888195
10.43897160 11.53742620 9.01116795
8.39495580 10.36973280 7.76494620
12.98352510 11.84524000 7.62968190
12.98930640 12.17775920 4.89991920
16.17794280 12.37848080 5.71075620
17.71156830 10.37767100 4.78838505
17.16668670 14.98617480 5.60904330
19.64516070 15.67607600 4.73417190
6.29264250 8.89525580 8.89700730
6.12673110 7.96432500 6.11526690
4.10628720 9.51002980 10.81128090
17.89627140 7.61042320 4.33834575
20.76377400 8.02716080 3.95223720
15.86832780 5.62135440 3.38607240
10.44327960 10.21758520 5.42592345
10.27503690 11.89991960 5.95525380
11.33508420 11.90366120 8.86785840
10.35035130 7.92470640 7.65154875
10.13973570 8.41960160 9.34696380
11.70145680 8.67159140 8.54133255
14.61320880 9.73502140 5.87964450
13.24338180 9.05881180 4.98133560
13.34587110 8.83421860 6.74319555
13.90310430 12.14305200 7.72297095
13.94677140 12.23949820 4.72965210
6.83168820 11.34063260 9.58840485
6.01573260 11.01927080 7.30919865
5.41811430 7.26642340 10.72342080
6.56555280 9.31214000 11.50007355
7.60771560 6.80884340 7.85854965
5.18124420 6.64758580 8.17061955
6.93661950 8.25717420 5.57411430
5.28719760 8.43208800 5.78265060
4.08255360 10.50175980 11.03668155
3.26538000 9.23403240 10.30933290
19.98279840 12.55245000 5.51535555
18.95794650 12.93566360 4.12983750
16.24215990 13.36028320 5.63893035
18.98237730 10.49965480 7.56059640
17.23570530 10.32065440 7.82395140
18.04581420 11.84221940 8.26254060
19.19882340 16.08586060 7.81233270
20.42443620 14.80210520 7.68019935
18.78678450 14.41902320 8.25585510
16.85393400 15.90326720 5.56566765
20.18221290 16.39014920 5.10991620
16.09008120 9.13294800 3.26360085
18.39595410 9.49355800 2.53080360
17.18507670 5.46872420 5.60971695
15.48280110 7.24145220 5.34162105
19.80990810 7.22581380 6.18134745
19.64613750 5.67493200 4.29684030
21.16131390 8.84432880 4.40630610
20.85252840 8.08675140 2.94033195
15.20437140 6.08615020 2.77494300
16.39077570 4.91388320 2.87995200
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2398
Maximum index for augmentation-charges 4247 (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 : 322
total energy-change (2. order) : 0.1509664E+04 (-0.4351609E+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 = 15401.42195353
-Hartree energ DENC = -20919.59288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79794170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00088642
eigenvalues EBANDS = -1041.81255305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.66352517 eV
energy without entropy = 1509.66441159 energy(sigma->0) = 1509.66382065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256675E+04 (-0.1178909E+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 = 15401.42195353
-Hartree energ DENC = -20919.59288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79794170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04053404
eigenvalues EBANDS = -2298.52912416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.98837453 eV
energy without entropy = 252.94784049 energy(sigma->0) = 252.97486318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6081800E+03 (-0.6043429E+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 = 15401.42195353
-Hartree energ DENC = -20919.59288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79794170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01863654
eigenvalues EBANDS = -2906.68721610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.19161492 eV
energy without entropy = -355.21025146 energy(sigma->0) = -355.19782710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7809479E+02 (-0.7777020E+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 = 15401.42195353
-Hartree energ DENC = -20919.59288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79794170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03356299
eigenvalues EBANDS = -2984.79692831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28640067 eV
energy without entropy = -433.31996366 energy(sigma->0) = -433.29758833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1839371E+01 (-0.1836346E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2915054 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -20919.59288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79794170
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400958
eigenvalues EBANDS = -2986.63674549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12577127 eV
energy without entropy = -435.15978085 energy(sigma->0) = -435.13710779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4592805E+02 (-0.1492214E+02)
number of electron 184.0000003 magnetization
augmentation part 6.4057187 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21346.03581320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13289616
PAW double counting = 10127.37532572 -9981.88519721
entropy T*S EENTRO = 0.04328729
eigenvalues EBANDS = -2534.49188045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19772256 eV
energy without entropy = -389.24100986 energy(sigma->0) = -389.21215166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3457933E+01 (-0.1250292E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1103166 magnetization
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21486.01168292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33925457
PAW double counting = 15047.05402403 -14902.29471166
entropy T*S EENTRO = 0.04678406
eigenvalues EBANDS = -2398.53711676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.73978956 eV
energy without entropy = -385.78657362 energy(sigma->0) = -385.75538425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430746E+01 (-0.1829823E+00)
number of electron 184.0000003 magnetization
augmentation part 6.2059396 magnetization
Broyden mixing:
rms(total) = 0.41967E+00 rms(broyden)= 0.41963E+00
rms(prec ) = 0.43804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.3183 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21557.33189124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30654015
PAW double counting = 17256.20439739 -17111.66526455
entropy T*S EENTRO = 0.04607846
eigenvalues EBANDS = -2329.53256274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30904339 eV
energy without entropy = -384.35512186 energy(sigma->0) = -384.32440288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5320177E+00 (-0.8698169E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1731270 magnetization
Broyden mixing:
rms(total) = 0.13344E+00 rms(broyden)= 0.13322E+00
rms(prec ) = 0.15457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.3084 1.0638 1.0638 0.7347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21642.47510294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66234583
PAW double counting = 18975.85868598 -18831.63492015
entropy T*S EENTRO = 0.04844482
eigenvalues EBANDS = -2247.90013836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77702570 eV
energy without entropy = -383.82547051 energy(sigma->0) = -383.79317397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4936066E-01 (-0.4653748E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1693249 magnetization
Broyden mixing:
rms(total) = 0.86743E-01 rms(broyden)= 0.86409E-01
rms(prec ) = 0.10344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.2444 1.4552 1.0536 1.0536 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21653.47273791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91991034
PAW double counting = 18989.55501298 -18845.29709517
entropy T*S EENTRO = 0.04603129
eigenvalues EBANDS = -2237.14244569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72766504 eV
energy without entropy = -383.77369633 energy(sigma->0) = -383.74300880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3185791E-01 (-0.7136800E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1652264 magnetization
Broyden mixing:
rms(total) = 0.81802E-01 rms(broyden)= 0.81643E-01
rms(prec ) = 0.97133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
2.2170 1.5864 1.0606 1.0606 0.4421 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21670.02101351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23805724
PAW double counting = 18988.50948101 -18844.18970283
entropy T*S EENTRO = 0.04944753
eigenvalues EBANDS = -2220.94573568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69580712 eV
energy without entropy = -383.74525465 energy(sigma->0) = -383.71228963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1409446E-01 (-0.1050630E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1625232 magnetization
Broyden mixing:
rms(total) = 0.65425E-01 rms(broyden)= 0.65173E-01
rms(prec ) = 0.79641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.2314 2.2314 1.1101 1.1101 0.8945 0.5729 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21676.44779885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35598468
PAW double counting = 18987.33426800 -18842.99622248
entropy T*S EENTRO = 0.05376669
eigenvalues EBANDS = -2214.64536982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68171266 eV
energy without entropy = -383.73547935 energy(sigma->0) = -383.69963489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.8896891E-02 (-0.2254383E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1618607 magnetization
Broyden mixing:
rms(total) = 0.10085E+00 rms(broyden)= 0.10045E+00
rms(prec ) = 0.11561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.5564 2.5564 1.1401 1.1401 1.0719 0.5507 0.5507 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21696.75394334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70409815
PAW double counting = 18977.22666002 -18832.83285849
entropy T*S EENTRO = 0.05623179
eigenvalues EBANDS = -2194.73666303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67281577 eV
energy without entropy = -383.72904756 energy(sigma->0) = -383.69155970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1616229E-01 (-0.2583963E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1633033 magnetization
Broyden mixing:
rms(total) = 0.47488E-01 rms(broyden)= 0.46841E-01
rms(prec ) = 0.55922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
3.0252 2.4827 1.1428 1.0852 1.0852 0.7736 0.5165 0.5165 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21710.08890614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92551065
PAW double counting = 18977.19374038 -18832.76798529
entropy T*S EENTRO = 0.05446632
eigenvalues EBANDS = -2181.63713853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65665348 eV
energy without entropy = -383.71111980 energy(sigma->0) = -383.67480892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2031311E-02 (-0.1103180E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1608771 magnetization
Broyden mixing:
rms(total) = 0.26568E-01 rms(broyden)= 0.26554E-01
rms(prec ) = 0.33607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
3.3419 2.5028 1.1261 1.1261 1.0723 1.0723 0.9385 0.5152 0.5152 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21718.81981371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04184335
PAW double counting = 18963.84884815 -18819.41452606
entropy T*S EENTRO = 0.05382011
eigenvalues EBANDS = -2173.03251576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65868479 eV
energy without entropy = -383.71250490 energy(sigma->0) = -383.67662482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1205201E-01 (-0.7912345E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1577629 magnetization
Broyden mixing:
rms(total) = 0.12534E-01 rms(broyden)= 0.12391E-01
rms(prec ) = 0.16693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
3.8919 2.5869 1.9855 1.2199 1.0366 1.0366 0.7949 0.7949 0.5110 0.5110
0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21730.23937584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13718761
PAW double counting = 18938.21252946 -18793.77254942
entropy T*S EENTRO = 0.05336997
eigenvalues EBANDS = -2161.72555771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67073680 eV
energy without entropy = -383.72410676 energy(sigma->0) = -383.68852679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1216681E-01 (-0.9804436E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1568797 magnetization
Broyden mixing:
rms(total) = 0.32701E-01 rms(broyden)= 0.32615E-01
rms(prec ) = 0.37141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
4.2874 2.5965 2.1401 1.2218 1.0425 1.0425 0.7158 0.7158 0.5170 0.5170
0.5431 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21738.08705094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18187856
PAW double counting = 18922.53754026 -18778.09654740
entropy T*S EENTRO = 0.05512980
eigenvalues EBANDS = -2153.93751301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68290361 eV
energy without entropy = -383.73803340 energy(sigma->0) = -383.70128021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2266139E-02 (-0.2235020E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1574209 magnetization
Broyden mixing:
rms(total) = 0.28601E-01 rms(broyden)= 0.28598E-01
rms(prec ) = 0.32397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
4.6459 2.6116 2.2629 1.2146 1.0465 1.0465 0.7059 0.7059 0.6618 0.6618
0.5148 0.5148 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21739.95804425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19082736
PAW double counting = 18921.06258947 -18776.62038799
entropy T*S EENTRO = 0.05566511
eigenvalues EBANDS = -2152.07947858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68516975 eV
energy without entropy = -383.74083486 energy(sigma->0) = -383.70372478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4251819E-02 (-0.6575638E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1577887 magnetization
Broyden mixing:
rms(total) = 0.27282E-01 rms(broyden)= 0.27281E-01
rms(prec ) = 0.31019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
5.2354 2.6774 2.3986 1.2913 1.0629 1.0629 0.9279 0.9279 0.7980 0.7980
0.5195 0.5195 0.2627 0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21741.79950036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19664991
PAW double counting = 18923.28563273 -18778.84271233
entropy T*S EENTRO = 0.05661035
eigenvalues EBANDS = -2150.24976099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68942157 eV
energy without entropy = -383.74603191 energy(sigma->0) = -383.70829168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6883191E-02 (-0.1601869E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1587219 magnetization
Broyden mixing:
rms(total) = 0.11425E-01 rms(broyden)= 0.11144E-01
rms(prec ) = 0.12994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
5.5359 2.6566 2.4679 1.0161 1.0161 1.2265 1.0270 1.0270 0.8267 0.8267
0.5164 0.5164 0.2627 0.5659 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21743.83384683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19375628
PAW double counting = 18929.23461677 -18784.79046738
entropy T*S EENTRO = 0.05916255
eigenvalues EBANDS = -2148.22318528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69630476 eV
energy without entropy = -383.75546731 energy(sigma->0) = -383.71602561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2896979E-02 (-0.6632663E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1587759 magnetization
Broyden mixing:
rms(total) = 0.83940E-02 rms(broyden)= 0.83829E-02
rms(prec ) = 0.98169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
5.6197 2.6971 2.4916 0.9178 0.9178 1.1960 1.1370 1.1370 1.0041 1.0041
0.2627 0.5157 0.5157 0.5980 0.5980 0.5337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.63628976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19419125
PAW double counting = 18930.95195996 -18786.50769226
entropy T*S EENTRO = 0.06018059
eigenvalues EBANDS = -2147.42521064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69920174 eV
energy without entropy = -383.75938233 energy(sigma->0) = -383.71926194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2717051E-02 (-0.3060590E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1588397 magnetization
Broyden mixing:
rms(total) = 0.85176E-02 rms(broyden)= 0.85132E-02
rms(prec ) = 0.99983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
5.7016 2.7585 2.4885 0.9662 0.9618 0.9618 1.2065 1.0997 1.0997 1.0613
1.0613 0.5167 0.5167 0.2627 0.5951 0.5951 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21745.15982682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19088388
PAW double counting = 18932.97572814 -18788.53133134
entropy T*S EENTRO = 0.06150513
eigenvalues EBANDS = -2146.90253690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70191879 eV
energy without entropy = -383.76342392 energy(sigma->0) = -383.72242050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9810551E-03 (-0.1115591E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1587160 magnetization
Broyden mixing:
rms(total) = 0.69825E-02 rms(broyden)= 0.69804E-02
rms(prec ) = 0.82626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
5.7927 1.9674 2.7646 2.4681 1.3823 0.9617 0.9617 1.1009 1.1009 0.9898
0.9898 0.2627 0.5171 0.5171 0.6103 0.6103 0.5050 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.97552119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19162984
PAW double counting = 18932.16806219 -18787.72376690
entropy T*S EENTRO = 0.06050404
eigenvalues EBANDS = -2147.08550483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70093773 eV
energy without entropy = -383.76144177 energy(sigma->0) = -383.72110574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.2380645E-03 (-0.1992415E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1589132 magnetization
Broyden mixing:
rms(total) = 0.81119E-02 rms(broyden)= 0.81097E-02
rms(prec ) = 0.93952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
5.9136 3.4758 2.8104 2.4764 1.3287 1.3287 0.9409 0.9409 1.0773 1.0375
1.0375 0.7748 0.7748 0.2627 0.5169 0.5169 0.5864 0.5750 0.5750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.80912279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18963589
PAW double counting = 18931.51213149 -18787.06683018
entropy T*S EENTRO = 0.05940203
eigenvalues EBANDS = -2147.24957524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70069967 eV
energy without entropy = -383.76010170 energy(sigma->0) = -383.72050034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1524921E-02 (-0.5862992E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1587363 magnetization
Broyden mixing:
rms(total) = 0.11330E-01 rms(broyden)= 0.11323E-01
rms(prec ) = 0.12843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
6.2767 5.2203 3.1023 2.4074 1.6711 1.6711 0.9734 0.9734 1.0781 1.0781
1.0319 0.8650 0.8650 0.2627 0.5170 0.5170 0.6272 0.6272 0.5900 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.61338031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18638845
PAW double counting = 18933.66000278 -18789.21396244
entropy T*S EENTRO = 0.05720382
eigenvalues EBANDS = -2147.44213601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70222459 eV
energy without entropy = -383.75942841 energy(sigma->0) = -383.72129253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4177491E-02 (-0.1499711E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1588297 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12630E-01
rms(prec ) = 0.14161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
6.3093 6.3714 3.1510 2.3942 1.7449 1.6029 0.9785 0.9785 1.0822 1.0822
1.0270 0.9023 0.9023 0.2627 0.5172 0.5172 0.6287 0.6287 0.5788 0.5788
0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.28413893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17363454
PAW double counting = 18935.43000939 -18790.98242950
entropy T*S EENTRO = 0.05396743
eigenvalues EBANDS = -2147.76110414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70640208 eV
energy without entropy = -383.76036951 energy(sigma->0) = -383.72439122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5179577E-03 (-0.1908885E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1590399 magnetization
Broyden mixing:
rms(total) = 0.15100E-01 rms(broyden)= 0.15098E-01
rms(prec ) = 0.16606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
6.5814 5.3071 3.2588 2.3885 2.2023 1.3275 0.9774 0.9774 1.0525 1.0525
1.0289 0.9212 0.9212 0.2627 0.5172 0.5172 0.6573 0.6573 0.6305 0.5717
0.5717 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21743.90241625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17068253
PAW double counting = 18934.75889957 -18790.31066937
entropy T*S EENTRO = 0.05289211
eigenvalues EBANDS = -2148.13996776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70692004 eV
energy without entropy = -383.75981215 energy(sigma->0) = -383.72455074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1789544E-02 (-0.5369494E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1591207 magnetization
Broyden mixing:
rms(total) = 0.13971E-01 rms(broyden)= 0.13969E-01
rms(prec ) = 0.15062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
7.0053 3.0779 3.3250 2.2954 2.2954 1.6002 0.9480 0.9480 1.1201 1.1201
1.1315 1.1315 0.9969 0.9969 0.7683 0.7683 0.2627 0.5171 0.5171 0.5727
0.5727 0.5504 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.70238378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16981067
PAW double counting = 18937.30029880 -18792.85162881
entropy T*S EENTRO = 0.05405571
eigenvalues EBANDS = -2147.34252130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70870958 eV
energy without entropy = -383.76276530 energy(sigma->0) = -383.72672815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1082361E-02 (-0.1214151E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1589045 magnetization
Broyden mixing:
rms(total) = 0.10810E-01 rms(broyden)= 0.10801E-01
rms(prec ) = 0.11420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
7.4388 3.4624 2.3890 2.3890 2.3543 2.3543 1.2010 1.2010 1.1402 1.1402
0.9470 0.9470 0.9639 0.9639 0.8371 0.8371 0.2627 0.6710 0.5811 0.5811
0.5172 0.5172 0.5571 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21745.62058184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17172020
PAW double counting = 18937.45616860 -18793.00808586
entropy T*S EENTRO = 0.05659857
eigenvalues EBANDS = -2146.42927074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70979194 eV
energy without entropy = -383.76639051 energy(sigma->0) = -383.72865813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1250394E-02 (-0.1520427E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1586128 magnetization
Broyden mixing:
rms(total) = 0.94206E-02 rms(broyden)= 0.94123E-02
rms(prec ) = 0.10024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
7.4722 3.4976 2.5201 2.5201 2.3123 2.3123 1.2633 1.2633 1.1128 1.1128
0.9604 0.9604 1.0020 1.0020 0.9460 0.2627 0.7195 0.7195 0.5171 0.5171
0.6232 0.6179 0.6179 0.5779 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.33471574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17223640
PAW double counting = 18937.82399943 -18793.37649984
entropy T*S EENTRO = 0.05938311
eigenvalues EBANDS = -2145.71910482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71104234 eV
energy without entropy = -383.77042545 energy(sigma->0) = -383.73083671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3830988E-03 (-0.5209848E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1587811 magnetization
Broyden mixing:
rms(total) = 0.96661E-02 rms(broyden)= 0.96617E-02
rms(prec ) = 0.10433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
7.5520 3.5174 2.4812 2.4812 2.2984 2.2984 1.1541 1.1541 1.2604 1.2604
0.9535 0.9535 0.9739 0.9739 0.8780 0.8780 0.9426 0.2627 0.5171 0.5171
0.6541 0.5823 0.5823 0.5786 0.5786 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.58732147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17026143
PAW double counting = 18937.35971726 -18792.91221492
entropy T*S EENTRO = 0.06074287
eigenvalues EBANDS = -2145.46626974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71142544 eV
energy without entropy = -383.77216830 energy(sigma->0) = -383.73167306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.7165092E-04 (-0.1455120E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1586835 magnetization
Broyden mixing:
rms(total) = 0.10695E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.11597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
7.5451 3.5338 2.4472 2.4472 2.3097 2.3097 1.2470 1.2470 0.9605 0.9605
1.1959 1.1959 0.9011 0.9011 1.0001 0.9313 0.9313 0.2627 0.5171 0.5171
0.6610 0.5826 0.5826 0.5780 0.5780 0.3254 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.90307236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17103909
PAW double counting = 18937.55617390 -18793.10883996
entropy T*S EENTRO = 0.06224096
eigenvalues EBANDS = -2145.15255455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71135378 eV
energy without entropy = -383.77359474 energy(sigma->0) = -383.73210077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9152737E-04 (-0.8824015E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1585460 magnetization
Broyden mixing:
rms(total) = 0.91635E-02 rms(broyden)= 0.91632E-02
rms(prec ) = 0.10006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
7.5715 3.5526 2.3275 2.3275 2.3112 2.3112 0.7827 1.2528 1.2528 1.2212
1.2212 0.9535 0.9535 0.9283 0.9283 0.9947 0.9238 0.9238 0.2627 0.5171
0.5171 0.6533 0.5823 0.5823 0.5827 0.5827 0.3677 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.80110486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17101971
PAW double counting = 18937.47698040 -18793.02975364
entropy T*S EENTRO = 0.06170889
eigenvalues EBANDS = -2145.25395493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71144531 eV
energy without entropy = -383.77315420 energy(sigma->0) = -383.73201494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1044234E-03 (-0.1463208E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1585350 magnetization
Broyden mixing:
rms(total) = 0.85835E-02 rms(broyden)= 0.85831E-02
rms(prec ) = 0.93705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
7.6383 3.4291 3.7457 2.4089 2.4089 1.5916 1.5916 1.5135 1.5135 0.9614
0.9614 1.1636 1.1636 1.0351 1.0351 0.9941 0.9018 0.9018 0.6481 0.6481
0.2627 0.5171 0.5171 0.6311 0.5769 0.5769 0.5214 0.5214 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.70838335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17078491
PAW double counting = 18937.20121189 -18792.75397235
entropy T*S EENTRO = 0.06119404
eigenvalues EBANDS = -2145.34604400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71154974 eV
energy without entropy = -383.77274378 energy(sigma->0) = -383.73194775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.8479480E-03 (-0.2175735E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1583169 magnetization
Broyden mixing:
rms(total) = 0.58285E-02 rms(broyden)= 0.58158E-02
rms(prec ) = 0.63577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
7.8791 5.9445 4.1520 2.5183 2.5183 1.4659 1.4659 1.6544 1.6544 0.9659
0.9659 1.0755 1.0755 1.1235 1.1235 1.0593 0.8844 0.8844 0.7869 0.2627
0.6310 0.6310 0.5171 0.5171 0.6585 0.5759 0.5759 0.5262 0.5262 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21746.25317026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16934568
PAW double counting = 18935.54152952 -18791.09429349
entropy T*S EENTRO = 0.05861873
eigenvalues EBANDS = -2145.79808699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71239768 eV
energy without entropy = -383.77101641 energy(sigma->0) = -383.73193726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1059927E-02 (-0.1433994E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1582364 magnetization
Broyden mixing:
rms(total) = 0.40280E-02 rms(broyden)= 0.39850E-02
rms(prec ) = 0.44219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
7.8915 7.0836 4.2332 2.5381 2.5381 1.4425 1.4425 1.5914 1.5914 1.0626
1.0626 0.9791 0.9791 1.1141 1.1141 1.0603 0.9066 0.9066 0.2627 0.7381
0.7381 0.6288 0.6288 0.5171 0.5171 0.5917 0.5917 0.5781 0.5781 0.4737
0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21745.24077225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16527749
PAW double counting = 18932.37409536 -18787.92638631
entropy T*S EENTRO = 0.05396809
eigenvalues EBANDS = -2146.80329913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71345761 eV
energy without entropy = -383.76742570 energy(sigma->0) = -383.73144697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5439599E-03 (-0.1930992E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1582820 magnetization
Broyden mixing:
rms(total) = 0.67920E-02 rms(broyden)= 0.67881E-02
rms(prec ) = 0.74510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
7.8607 7.4275 4.2297 2.5323 2.5323 1.4354 1.4354 1.6193 1.6193 0.9905
0.9905 0.9979 0.9979 1.1133 1.1133 1.0908 0.8747 0.8747 0.7225 0.7225
0.6011 0.6011 0.5171 0.5171 0.2627 0.5969 0.5969 0.5828 0.5828 0.4229
0.4229 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.81373489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16402164
PAW double counting = 18931.51418361 -18787.06637517
entropy T*S EENTRO = 0.05275845
eigenvalues EBANDS = -2147.22851434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71400157 eV
energy without entropy = -383.76676002 energy(sigma->0) = -383.73158772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9386856E-04 (-0.3368527E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1584671 magnetization
Broyden mixing:
rms(total) = 0.79183E-02 rms(broyden)= 0.79173E-02
rms(prec ) = 0.85627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
7.8603 7.4188 4.2357 2.5350 2.5350 1.4364 1.4364 1.6369 1.6369 1.1078
1.1078 1.0977 0.9775 0.9775 0.9997 0.9997 0.8611 0.8611 0.6960 0.6960
0.6167 0.6167 0.5865 0.5865 0.5171 0.5171 0.5747 0.5747 0.2627 0.4342
0.0786 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.74689943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16400434
PAW double counting = 18931.40790523 -18786.96013976
entropy T*S EENTRO = 0.05260274
eigenvalues EBANDS = -2147.29522768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71409544 eV
energy without entropy = -383.76669818 energy(sigma->0) = -383.73162969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.7354573E-05 (-0.6658391E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1584671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.42195353
-Hartree energ DENC = -21744.77812539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16404289
PAW double counting = 18931.41166460 -18786.96397987
entropy T*S EENTRO = 0.05266822
eigenvalues EBANDS = -2147.26401767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71408808 eV
energy without entropy = -383.76675631 energy(sigma->0) = -383.73164416
--------------------------------------------------------------------------------------------------------
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 -57.3435 2 -57.3576 3 -57.4384 4 -57.9156 5 -57.8261
6 -58.2486 7 -93.0066 8 -93.0296 9 -93.2046 10 -93.0049
11 -92.9785 12 -93.5280 13 -93.8135 14 -93.3271 15 -93.0172
16 -93.0026 17 -79.3184 18 -79.7903 19 -79.9686 20 -79.5931
21 -79.9918 22 -80.0573 23 -80.7658 24 -80.5029 25 -72.1626
26 -72.3662 27 -72.5206 28 -72.0678 29 -72.4188 30 -72.4852
31 -41.4287 32 -41.3422 33 -43.3928 34 -41.1600 35 -41.1220
36 -41.1834 37 -41.2603 38 -41.2432 39 -41.2437 40 -44.2877
41 -43.8179 42 -39.9645 43 -39.8763 44 -40.0169 45 -40.0037
46 -39.9327 47 -39.9873 48 -43.0743 49 -43.0951 50 -43.2037
51 -43.2179 52 -42.0118 53 -41.9348 54 -43.8726 55 -41.6181
56 -41.5867 57 -41.6631 58 -42.0644 59 -42.0351 60 -42.0118
61 -45.0793 62 -44.9246 63 -40.1071 64 -40.0486 65 -40.0851
66 -40.0534 67 -39.9628 68 -39.9208 69 -43.1916 70 -43.1513
71 -43.2121 72 -43.2262
E-fermi : -5.3820 XC(G=0): -1.0714 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2898 2.00000
2 -24.7627 2.00000
3 -24.5033 2.00000
4 -24.4583 2.00000
5 -24.0686 2.00000
6 -23.9638 2.00000
7 -23.8592 2.00000
8 -23.5323 2.00000
9 -20.6962 2.00000
10 -20.6960 2.00000
11 -20.5400 2.00000
12 -20.5166 2.00000
13 -19.7320 2.00000
14 -19.7217 2.00000
15 -17.5308 2.00000
16 -17.0574 2.00000
17 -16.8841 2.00000
18 -16.6507 2.00000
19 -16.3986 2.00000
20 -16.0841 2.00000
21 -14.0647 2.00000
22 -13.6793 2.00000
23 -13.5939 2.00000
24 -12.9421 2.00000
25 -12.9229 2.00000
26 -12.8342 2.00000
27 -12.8203 2.00000
28 -12.5379 2.00000
29 -12.2959 2.00000
30 -11.9716 2.00000
31 -11.8364 2.00000
32 -11.6476 2.00000
33 -11.6289 2.00000
34 -11.5840 2.00000
35 -11.5524 2.00000
36 -11.4890 2.00000
37 -10.8249 2.00000
38 -10.5403 2.00000
39 -10.4761 2.00000
40 -10.2922 2.00000
41 -10.0866 2.00000
42 -9.9665 2.00000
43 -9.8711 2.00000
44 -9.7902 2.00000
45 -9.7725 2.00000
46 -9.7006 2.00000
47 -9.6729 2.00000
48 -9.5805 2.00000
49 -9.4606 2.00000
50 -9.4051 2.00000
51 -9.3768 2.00000
52 -9.3008 2.00000
53 -9.2182 2.00000
54 -9.0942 2.00000
55 -9.0726 2.00000
56 -9.0150 2.00000
57 -8.8684 2.00000
58 -8.7531 2.00000
59 -8.7261 2.00000
60 -8.6248 2.00000
61 -8.5926 2.00000
62 -8.4380 2.00000
63 -8.3248 2.00000
64 -8.2967 2.00000
65 -8.2137 2.00000
66 -8.1311 2.00000
67 -8.1225 2.00000
68 -7.9482 2.00000
69 -7.7763 2.00000
70 -7.6718 2.00000
71 -7.5879 2.00000
72 -7.5350 2.00000
73 -7.4922 2.00000
74 -7.4439 2.00000
75 -7.4014 2.00000
76 -7.2927 2.00000
77 -7.1214 2.00000
78 -7.1053 2.00000
79 -7.0401 2.00000
80 -6.9550 2.00000
81 -6.8503 2.00000
82 -6.6773 2.00000
83 -6.5596 2.00000
84 -6.3606 2.00000
85 -6.3277 2.00000
86 -6.2463 2.00000
87 -6.1924 2.00000
88 -5.8360 2.00609
89 -5.6092 2.06818
90 -5.5819 2.05012
91 -5.5425 1.98130
92 -5.5151 1.89431
93 -1.0189 -0.00000
94 -0.5388 -0.00000
95 -0.4580 -0.00000
96 -0.3746 -0.00000
97 -0.3317 -0.00000
98 -0.2127 -0.00000
99 -0.1136 -0.00000
100 0.0945 0.00000
101 0.1574 0.00000
102 0.1925 0.00000
103 0.2464 0.00000
104 0.2669 0.00000
105 0.3368 0.00000
106 0.3833 0.00000
107 0.3952 0.00000
108 0.4744 0.00000
109 0.4931 0.00000
110 0.4999 0.00000
111 0.5500 0.00000
112 0.5717 0.00000
113 0.6073 0.00000
114 0.6242 0.00000
115 0.6786 0.00000
116 0.7055 0.00000
117 0.7115 0.00000
118 0.7502 0.00000
119 0.7937 0.00000
120 0.8611 0.00000
121 0.8723 0.00000
122 0.8981 0.00000
123 0.9195 0.00000
124 0.9451 0.00000
125 0.9828 0.00000
126 0.9992 0.00000
127 1.0026 0.00000
128 1.0436 0.00000
129 1.0717 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
10.165 13.517 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.517 17.972 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.304 -0.002 0.001 8.422 0.004 -0.002
-0.003 -0.004 -0.002 -4.299 -0.002 0.004 8.414 0.003
-0.001 -0.002 0.001 -0.002 -4.298 -0.002 0.003 8.411
-0.002 -0.003 8.422 0.004 -0.002 -18.615 -0.008 0.004
0.009 0.012 0.004 8.414 0.003 -0.008 -18.599 -0.006
0.005 0.006 -0.002 0.003 8.411 0.004 -0.006 -18.594
total augmentation occupancy for first ion, spin component: 1
7.245 -3.067 0.059 -0.175 -0.108 0.008 -0.027 -0.017
-3.067 1.324 -0.043 0.140 0.081 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.175 0.140 -0.001 1.596 -0.005 0.005 0.129 0.003
-0.108 0.081 0.000 -0.005 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4854.17917 5104.08590 5443.14447 2071.87116 918.96197 -2143.68127
Hartree 6622.60678 7175.48887 7948.02170 1796.38651 748.51714 -1964.20981
E(xc) -723.04031 -723.74398 -724.91804 0.68640 0.41824 -0.19077
Local -13410.87564-14256.56153-15427.38600 -3840.93392 -1640.51132 4112.75072
n-local -64.89779 -63.13807 -66.85673 0.84195 0.40758 0.50745
augment 8.18237 9.83858 13.60575 -1.48554 -1.06293 -0.17936
Kinetic 2689.52037 2729.87204 2789.94079 -27.57133 -26.44155 -4.81933
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5623087 -11.3954576 -11.6853206 -0.2047783 0.2891252 0.1776368
in kB -2.0583188 -2.0286160 -2.0802173 -0.0364546 0.0514700 0.0316228
external PRESSURE = -2.0557173 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.273E+02 0.113E+03 -.106E+03 0.266E+02 -.110E+03 -.151E+01 0.658E+00 -.301E+01 0.792E-02 0.618E-02 -.834E-01
-.716E+01 0.156E+03 -.725E+02 0.607E+01 -.153E+03 0.717E+02 0.105E+01 -.284E+01 0.867E+00 0.351E-02 -.966E-01 0.164E-01
0.538E+01 0.128E+03 0.258E+02 -.701E+01 -.125E+03 -.252E+02 0.156E+01 -.251E+01 -.509E+00 0.497E-01 -.287E-01 -.253E-01
-.172E+03 -.221E+02 0.523E+02 0.169E+03 0.224E+02 -.501E+02 0.292E+01 -.219E+00 -.216E+01 0.610E-02 -.816E-02 -.308E-02
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0.283E+02 0.295E+02 0.877E+00 -.246E+02 -.307E+02 -.985E+00 -.352E+01 0.122E+01 0.158E+00 -.582E-01 -.379E-01 -.310E-01
0.579E+02 0.201E+02 0.480E+02 -.581E+02 -.230E+02 -.492E+02 0.196E+00 0.292E+01 0.117E+01 0.569E-01 0.315E-02 -.347E-01
0.169E+03 -.138E+03 -.219E+02 -.171E+03 0.140E+03 0.228E+02 0.237E+01 -.207E+01 -.959E+00 -.594E-01 -.468E-01 0.115E-01
0.578E+02 0.714E+02 -.137E+03 -.573E+02 -.724E+02 0.139E+03 -.370E+00 0.903E+00 -.230E+01 -.294E-01 0.840E-02 -.230E-01
0.849E+02 0.179E+03 0.147E+01 -.848E+02 -.181E+03 -.255E+01 -.456E-01 0.211E+01 0.109E+01 -.262E-01 0.193E-01 0.467E-02
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-.142E+02 0.312E+02 0.188E+03 0.131E+02 -.325E+02 -.192E+03 0.119E+01 0.116E+01 0.328E+01 0.163E-01 -.299E-01 0.641E-02
0.251E+02 0.137E+03 -.661E+02 -.267E+02 -.138E+03 0.679E+02 0.167E+01 0.102E+01 -.179E+01 0.114E-01 -.694E-02 -.364E-01
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0.841E+02 -.197E+03 -.273E+03 -.111E+03 0.204E+03 0.300E+03 0.266E+02 -.742E+01 -.266E+02 -.140E-01 0.551E-01 0.619E-01
0.164E+03 -.635E+02 0.677E+02 -.166E+03 0.619E+02 -.819E+02 0.114E+01 0.166E+01 0.143E+02 -.168E+00 -.531E-01 -.107E-01
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0.116E+03 -.818E+02 0.755E+01 -.144E+03 0.592E+02 -.641E+01 0.281E+02 0.227E+02 -.113E+01 0.317E-01 -.775E-02 -.131E-01
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0.118E+03 -.231E+03 0.285E+02 -.133E+03 0.200E+03 -.306E+02 0.144E+02 0.303E+02 0.215E+01 0.171E-01 0.133E-02 -.466E-02
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0.126E+03 0.529E+02 -.525E+02 -.125E+03 -.539E+02 0.530E+02 -.592E+00 0.102E+01 -.425E+00 -.536E-01 -.192E-01 0.281E-02
0.138E+03 0.104E+03 0.162E+03 -.139E+03 -.118E+03 -.160E+03 0.128E+01 0.148E+02 -.146E+01 -.220E-01 -.142E-01 0.150E-01
0.189E+03 -.199E+02 -.107E+03 -.185E+03 0.109E+02 0.119E+03 -.412E+01 0.895E+01 -.112E+02 0.446E-02 -.182E-01 -.157E-02
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0.637E+02 0.181E+03 0.830E+02 -.692E+02 -.185E+03 -.698E+02 0.547E+01 0.432E+01 -.131E+02 0.103E-01 0.143E-03 0.112E-01
0.392E+02 0.370E+02 0.703E+02 -.407E+02 -.403E+02 -.740E+02 0.148E+01 0.338E+01 0.377E+01 -.618E-02 -.129E-01 -.242E-01
0.523E+02 -.702E+02 0.390E+02 -.546E+02 0.748E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 -.920E-02 0.184E-01 -.179E-01
-.600E+02 -.625E+02 -.340E+02 0.674E+02 0.656E+02 0.330E+02 -.740E+01 -.316E+01 0.102E+01 0.419E-01 0.226E-01 0.164E-02
0.131E+02 0.760E+02 0.292E+02 -.144E+02 -.797E+02 -.327E+02 0.127E+01 0.380E+01 0.357E+01 -.665E-02 -.244E-01 -.114E-01
0.184E+02 0.456E+02 -.695E+02 -.207E+02 -.470E+02 0.742E+02 0.229E+01 0.138E+01 -.467E+01 -.112E-01 -.186E-01 0.196E-01
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0.235E+02 0.504E+02 0.618E+02 -.248E+02 -.528E+02 -.664E+02 0.136E+01 0.241E+01 0.461E+01 0.824E-02 -.751E-02 -.871E-02
0.384E+01 0.669E+02 -.412E+02 -.472E+01 -.704E+02 0.452E+02 0.876E+00 0.352E+01 -.400E+01 0.113E-01 -.930E-02 -.266E-02
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-.630E+02 -.317E+02 0.523E+02 0.710E+02 0.324E+02 -.539E+02 -.802E+01 -.676E+00 0.159E+01 0.849E-02 0.791E-03 -.491E-02
0.257E+02 -.493E+02 -.380E+02 -.257E+02 0.512E+02 0.405E+02 0.508E-01 -.186E+01 -.246E+01 -.122E-01 -.683E-02 0.177E-02
0.533E+02 -.400E+02 0.320E+02 -.550E+02 0.412E+02 -.342E+02 0.178E+01 -.118E+01 0.224E+01 -.724E-02 -.687E-02 0.189E-02
0.219E+02 0.527E+02 -.277E+02 -.223E+02 -.557E+02 0.282E+02 0.418E+00 0.303E+01 -.493E+00 -.326E-02 0.671E-02 -.362E-02
-.762E+01 -.619E+01 -.514E+02 0.961E+01 0.739E+01 0.535E+02 -.198E+01 -.120E+01 -.208E+01 -.102E-01 -.290E-02 -.352E-02
-.131E+02 0.554E+02 -.182E+01 0.157E+02 -.569E+02 0.201E+01 -.266E+01 0.152E+01 -.189E+00 -.105E-01 0.828E-03 -.703E-03
0.472E+02 0.504E+02 -.462E+01 -.495E+02 -.523E+02 0.542E+01 0.230E+01 0.188E+01 -.803E+00 0.905E-03 0.633E-02 -.322E-03
-.316E+02 -.276E+01 0.686E+02 0.374E+02 0.474E+01 -.725E+02 -.574E+01 -.198E+01 0.388E+01 -.148E-01 -.618E-02 0.667E-02
0.874E+02 -.223E+02 0.491E+02 -.934E+02 0.255E+02 -.515E+02 0.597E+01 -.323E+01 0.240E+01 0.687E-02 -.694E-02 0.616E-02
0.329E+02 -.792E+02 -.321E+02 -.330E+02 0.863E+02 0.338E+02 0.172E+00 -.700E+01 -.171E+01 -.356E-03 -.182E-01 -.399E-02
0.925E+02 0.175E+02 0.231E+02 -.985E+02 -.195E+02 -.266E+02 0.597E+01 0.200E+01 0.346E+01 0.142E-01 0.266E-02 0.697E-02
-.961E+02 0.145E+02 -.750E+01 0.101E+03 -.163E+02 0.879E+01 -.480E+01 0.177E+01 -.129E+01 0.574E-03 -.218E-02 -.702E-03
-.345E+02 -.949E+01 0.824E+02 0.345E+02 0.954E+01 -.877E+02 0.617E-01 -.446E-01 0.529E+01 0.127E-02 -.211E-02 -.523E-03
0.204E+02 -.935E+02 0.967E+01 -.201E+02 0.101E+03 -.102E+02 -.306E+00 -.781E+01 0.580E+00 0.427E-02 0.204E-02 -.169E-02
-.765E+02 0.359E+02 -.382E+02 0.812E+02 -.386E+02 0.384E+02 -.468E+01 0.263E+01 -.246E+00 0.135E-02 -.210E-02 -.182E-02
0.183E+02 0.470E+02 -.557E+02 -.222E+02 -.505E+02 0.572E+02 0.381E+01 0.350E+01 -.152E+01 0.471E-02 -.222E-02 -.180E-02
-.219E+02 -.319E+02 -.760E+02 0.220E+02 0.358E+02 0.797E+02 -.124E+00 -.390E+01 -.367E+01 0.325E-02 -.188E-02 -.786E-03
-.132E+02 -.758E+02 -.406E+02 0.124E+02 0.809E+02 0.420E+02 0.760E+00 -.511E+01 -.140E+01 0.137E-02 0.398E-03 -.145E-03
-.847E+02 -.574E+01 -.327E+02 0.899E+02 0.463E+01 0.334E+02 -.522E+01 0.111E+01 -.747E+00 0.111E-02 -.460E-03 -.162E-03
0.344E+01 0.658E+01 -.699E+02 -.621E+01 -.954E+01 0.734E+02 0.278E+01 0.297E+01 -.355E+01 0.185E-02 -.609E-03 0.118E-03
0.441E+02 -.120E+03 0.778E+01 -.470E+02 0.128E+03 -.821E+01 0.288E+01 -.779E+01 0.432E+00 0.191E-02 0.188E-02 -.690E-03
-.806E+02 -.954E+02 -.180E+02 0.853E+02 0.102E+03 0.210E+02 -.468E+01 -.618E+01 -.298E+01 0.983E-03 0.198E-03 -.448E-03
0.331E+02 0.596E+01 0.464E+02 -.360E+02 -.600E+01 -.473E+02 0.294E+01 0.452E-01 0.899E+00 0.588E-02 -.584E-02 0.493E-03
-.316E+02 -.645E+01 0.638E+02 0.334E+02 0.713E+01 -.662E+02 -.182E+01 -.658E+00 0.241E+01 0.124E-02 -.496E-02 0.351E-02
-.142E+02 0.543E+02 -.347E+02 0.154E+02 -.564E+02 0.367E+02 -.118E+01 0.211E+01 -.191E+01 0.215E-03 0.320E-02 -.721E-02
0.281E+02 0.200E+02 -.219E+02 -.304E+02 -.185E+02 0.233E+02 0.232E+01 -.157E+01 -.138E+01 0.764E-02 -.459E-02 -.723E-02
-.374E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.570E+00 -.224E+00 -.300E+01 -.111E-02 0.104E-02 -.667E-02
-.324E+02 0.595E+02 0.880E+01 0.327E+02 -.624E+02 -.963E+01 -.275E+00 0.293E+01 0.847E+00 -.234E-02 0.637E-02 -.470E-03
-.746E+02 -.492E+02 -.251E+02 0.775E+02 0.549E+02 0.284E+02 -.290E+01 -.574E+01 -.326E+01 -.635E-02 -.100E-01 -.429E-02
-.469E+02 0.521E+01 0.873E+02 0.475E+02 -.485E+01 -.944E+02 -.683E+00 -.367E+00 0.714E+01 -.353E-02 -.177E-02 0.112E-01
0.580E+02 -.436E+01 0.624E+02 -.629E+02 0.769E+01 -.668E+02 0.482E+01 -.327E+01 0.431E+01 0.163E-01 -.917E-02 0.126E-01
-.324E+02 0.787E+02 0.511E+02 0.361E+02 -.839E+02 -.548E+02 -.368E+01 0.513E+01 0.356E+01 -.845E-02 0.155E-01 0.110E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.617E+02 0.614E+01 -.320E-12 0.995E-13 0.227E-12 0.103E+03 0.622E+02 -.585E+01 0.857E-01 -.394E+00 -.273E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74453 10.93285 6.21002 -0.033785 0.005218 0.017201
10.61180 8.69611 8.39179 -0.032946 0.025101 -0.003053
13.53063 9.54523 5.92554 -0.021600 0.005606 0.015642
18.98094 12.91957 5.23457 -0.013661 0.022208 0.004659
18.01933 11.03114 7.51912 -0.022893 0.012527 0.007174
19.35672 15.03012 7.53985 -0.007010 0.006014 0.002926
10.04111 10.40114 7.87108 0.116009 0.033737 0.018187
12.59346 11.14937 6.14501 0.057187 0.014998 -0.008726
6.88098 10.45385 8.38519 0.034399 0.118199 -0.041764
5.61785 8.72956 10.50832 0.048536 -0.040408 0.053480
6.30835 7.54153 7.77091 0.024279 -0.064139 0.017736
17.68717 11.67097 5.79619 0.014584 -0.099686 -0.061714
18.81157 14.68961 5.78241 -0.001380 -0.021567 -0.003331
17.51983 9.17472 3.69426 0.050261 -0.137538 -0.019929
16.58774 6.48442 4.69249 0.093597 0.106065 0.047338
19.53248 7.10395 4.71888 0.102668 0.015888 -0.071307
10.43897 11.53743 9.01117 -0.033577 -0.048207 -0.043793
8.39496 10.36973 7.76495 -0.082939 0.000354 0.005736
12.98353 11.84524 7.62968 -0.051061 -0.029273 -0.011054
12.98931 12.17776 4.89992 -0.062881 -0.017127 0.043055
16.17794 12.37848 5.71076 -0.021052 0.032423 -0.005849
17.71157 10.37767 4.78839 -0.004614 0.137796 0.104250
17.16669 14.98617 5.60904 -0.010945 -0.003029 0.005936
19.64516 15.67608 4.73417 -0.005514 0.007006 -0.002745
6.29264 8.89526 8.89701 -0.013949 -0.043927 -0.000039
6.12673 7.96432 6.11527 0.014364 0.015573 -0.029626
4.10629 9.51003 10.81128 -0.001880 0.011678 -0.004739
17.89627 7.61042 4.33835 -0.146682 -0.008652 -0.028680
20.76377 8.02716 3.95224 0.004306 0.007502 -0.015238
15.86833 5.62135 3.38607 0.010848 0.035561 0.106214
10.44328 10.21759 5.42592 0.009189 0.005263 0.006681
10.27504 11.89992 5.95525 0.015119 -0.020954 -0.000323
11.33508 11.90366 8.86786 0.023615 0.001632 -0.004532
10.35035 7.92471 7.65155 -0.000185 0.005909 0.003538
10.13974 8.41960 9.34696 0.001401 -0.002319 -0.006171
11.70146 8.67159 8.54133 -0.004005 0.003118 0.000748
14.61321 9.73502 5.87964 0.019411 -0.004554 0.004345
13.24338 9.05881 4.98134 0.003163 -0.013077 -0.008905
13.34587 8.83422 6.74320 -0.001676 -0.006618 0.008256
13.90310 12.14305 7.72297 0.038324 0.011718 0.008030
13.94677 12.23950 4.72965 0.067616 0.009858 0.002863
6.83169 11.34063 9.58840 0.000736 -0.009532 -0.011255
6.01573 11.01927 7.30920 0.008904 -0.012267 0.012917
5.41811 7.26642 10.72342 0.004701 0.026124 -0.010459
6.56555 9.31214 11.50007 -0.006449 -0.002938 -0.019822
7.60772 6.80884 7.85855 -0.020071 0.017312 0.000606
5.18124 6.64759 8.17062 0.002038 0.014972 -0.001771
6.93662 8.25717 5.57411 -0.000527 -0.005513 0.001108
5.28720 8.43209 5.78265 -0.014439 0.007554 -0.008014
4.08255 10.50176 11.03668 0.001988 0.020249 0.005532
3.26538 9.23403 10.30933 -0.019894 -0.005681 -0.005660
19.98280 12.55245 5.51536 0.000864 -0.008015 0.002163
18.95795 12.93566 4.12984 -0.006426 -0.001959 -0.001381
16.24216 13.36028 5.63893 -0.013873 -0.032165 -0.000803
18.98238 10.49965 7.56060 -0.000619 -0.000744 0.002738
17.23571 10.32065 7.82395 -0.003034 0.005066 0.000270
18.04581 11.84222 8.26254 -0.006408 0.002685 0.001745
19.19882 16.08586 7.81233 0.000807 -0.005934 0.001266
20.42444 14.80211 7.68020 0.000076 -0.003288 0.001622
18.78678 14.41902 8.25586 0.000809 -0.000865 -0.000919
16.85393 15.90327 5.56567 -0.000305 0.002300 0.000433
20.18221 16.39015 5.10992 -0.001041 -0.001469 -0.002270
16.09008 9.13295 3.26360 -0.013652 0.001747 -0.004470
18.39595 9.49356 2.53080 -0.010551 0.008785 -0.006045
17.18508 5.46872 5.60972 -0.013776 -0.014517 -0.004511
15.48280 7.24145 5.34162 -0.010897 -0.027335 -0.007293
19.80991 7.22581 6.18135 0.000024 0.000522 0.018789
19.64614 5.67493 4.29684 -0.010966 0.002498 0.012002
21.16131 8.84433 4.40631 -0.018246 -0.011576 -0.011062
20.85253 8.08675 2.94033 -0.006303 -0.005495 0.062614
15.20437 6.08615 2.77494 -0.080284 0.043150 -0.071933
16.39078 4.91388 2.87995 0.062175 -0.093553 -0.068612
-----------------------------------------------------------------------------------
total drift: 0.016510 0.091573 0.016112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7140880842 eV
energy without entropy= -383.7667563055 energy(sigma->0) = -383.73164416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.672 1.506 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.957 0.333 1.956
8 0.673 0.960 0.316 1.949
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.236 1.897
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.671 0.966 0.279 1.916
15 0.678 0.982 0.236 1.896
16 0.678 0.979 0.240 1.897
17 1.245 2.949 0.011 4.205
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.246 2.942 0.011 4.198
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.958 2.244 0.014 3.216
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 0.149 0.006 0.000 0.156
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 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 334.081
User time (sec): 327.404
System time (sec): 6.677
Elapsed time (sec): 334.348
Maximum memory used (kb): 2910352.
Average memory used (kb): N/A
Minor page faults: 285158
Major page faults: 0
Voluntary context switches: 5214